# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_UK12A3_0m
_database_code_depnum_ccdc_archive 'CCDC 2296170'
loop_
_audit_author_name
_audit_author_address
'Sammer Yousuf'
;University of Karachi
Pakistan
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H84 Cl4 N4 O10'
_chemical_formula_sum            'C60 H84 Cl4 N4 O10'
_chemical_formula_weight         1163.11

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.3850(7)
_cell_length_b                   17.9218(10)
_cell_length_c                   13.9875(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.647(3)
_cell_angle_gamma                90
_cell_volume                     3049.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3940
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      67.96

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.239
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36114
_diffrn_reflns_av_unetI/netI     0.1820
_diffrn_reflns_av_R_equivalents  0.2431
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.476
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11081
_reflns_number_gt                6518
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.993

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0387P)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_abs_structure_details 
;
 Flack x determined using 1874 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(17)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         11081
_refine_ls_number_parameters     707
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
Cl1 Cl 0.97057(19) 0.45264(12) 0.5464(2) 0.0390(6) Uani 1 1 d . . . . .
O1 O 0.1835(5) 0.4985(3) 0.4095(4) 0.0242(13) Uani 1 1 d . . . . .
N1 N 0.5923(6) 0.5401(3) 0.5244(5) 0.0183(15) Uani 1 1 d . . . . .
C1 C -0.0150(8) 0.5490(6) 0.1580(7) 0.041(3) Uani 1 1 d . . . . .
H1A H -0.051488 0.514453 0.098227 0.049 Uiso 1 1 calc R U . . .
H1AB H -0.044707 0.599651 0.134802 0.049 Uiso 1 1 calc R U . . .
Cl2 Cl 0.91859(19) 0.30008(12) 0.6292(2) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.3497(4) 0.4748(3) 0.5497(4) 0.0188(13) Uani 1 1 d . . . . .
N2 N 0.5570(5) 0.4343(3) 0.5885(5) 0.0152(14) Uani 1 1 d . . . . .
H2 H 0.521702 0.401699 0.610142 0.018 Uiso 1 1 calc R U . . .
C2 C 0.1080(8) 0.5491(6) 0.1878(7) 0.038(2) Uani 1 1 d . . . . .
H2A H 0.121895 0.568841 0.128342 0.046 Uiso 1 1 calc R U . . .
H2AB H 0.136114 0.497352 0.201634 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6877(2) 0.06698(11) 0.96386(17) 0.0347(6) Uani 1 1 d . . . . .
O3 O 0.3442(4) 0.5608(3) 0.7360(4) 0.0226(13) Uani 1 1 d . . . . .
N3 N 0.4898(5) 0.2965(3) 0.6418(5) 0.0195(15) Uani 1 1 d . . . . .
C3 C 0.1697(7) 0.5972(5) 0.2860(7) 0.029(2) Uani 1 1 d . . . . .
H3A H 0.249832 0.592338 0.307477 0.035 Uiso 1 1 calc R U . . .
H3AB H 0.149562 0.650261 0.268952 0.035 Uiso 1 1 calc R U . . .
Cl4 Cl 0.71060(19) 0.23364(12) 1.03782(17) 0.0327(5) Uani 1 1 d . . . . .
O4 O 0.5100(4) 0.5620(3) 0.7262(4) 0.0249(13) Uani 1 1 d . . . . .
N4 N 0.4688(5) 0.1775(3) 0.5886(5) 0.0178(15) Uani 1 1 d . . . . .
H4 H 0.447942 0.138640 0.546455 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1424(7) 0.5739(4) 0.3756(6) 0.0200(18) Uani 1 1 d . . . . .
O5 O 0.2012(5) 0.6193(3) 0.4655(4) 0.0223(13) Uani 1 1 d . . . . .
C5 C 0.2380(7) 0.4946(4) 0.5196(6) 0.0188(18) Uani 1 1 d . . . . .
H5 H 0.201275 0.457319 0.547445 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4162(6) 0.5348(4) 0.5413(6) 0.0167(17) Uani 1 1 d . . . . .
H6 H 0.377962 0.559596 0.471310 0.020 Uiso 1 1 calc R U . . .
O7 O 0.4390(4) 0.2691(3) 0.2599(4) 0.0205(13) Uani 1 1 d . . . . .
C7 C 0.5217(6) 0.5036(4) 0.5502(6) 0.0141(17) Uani 1 1 d . . . . .
O8 O 0.3811(4) 0.2184(3) 0.3815(4) 0.0189(12) Uani 1 1 d . . . . .
C8 C 0.6799(6) 0.4920(4) 0.5478(6) 0.0159(17) Uani 1 1 d . . . . .
C9 C 0.7774(7) 0.5005(4) 0.5359(6) 0.0182(18) Uani 1 1 d . . . . .
H9 H 0.793458 0.545963 0.510239 0.022 Uiso 1 1 calc R U . . .
O10 O 0.3348(5) 0.3708(3) 0.2565(4) 0.0227(13) Uani 1 1 d . . . . .
C10 C 0.8496(7) 0.4422(4) 0.5619(7) 0.024(2) Uani 1 1 d . . . . .
O11 O 0.1168(5) 0.2662(3) 0.2822(4) 0.0239(13) Uani 1 1 d . . . . .
C11 C 0.4337(7) 0.5918(4) 0.6295(7) 0.0200(19) Uani 1 1 d . . . . .
H11 H 0.461366 0.640129 0.614117 0.024 Uiso 1 1 calc R U . . .
O12 O 0.2148(4) 0.2484(3) 0.4567(4) 0.0233(13) Uani 1 1 d . . . . .
C12 C 0.3281(7) 0.6044(4) 0.6449(7) 0.0219(19) Uani 1 1 d . . . . .
H12 H 0.319018 0.658411 0.657588 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4585(7) 0.5596(5) 0.7987(7) 0.0236(19) Uani 1 1 d . . . . .
C14 C 0.4967(7) 0.6266(4) 0.8728(7) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.480210 0.673050 0.830767 0.032 Uiso 1 1 calc R U . . .
H14B H 0.455310 0.627967 0.917228 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6185(7) 0.6234(5) 0.9428(7) 0.031(2) Uani 1 1 d . . . . .
H15A H 0.638855 0.665807 0.992777 0.038 Uiso 1 1 calc R U . . .
H15B H 0.660464 0.628154 0.899218 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6489(8) 0.5500(5) 1.0042(7) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.613082 0.547641 1.053398 0.040 Uiso 1 1 calc R U . . .
H16B H 0.729439 0.547842 1.046057 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6116(7) 0.4828(5) 0.9279(7) 0.032(2) Uani 1 1 d . . . . .
H17A H 0.652575 0.482671 0.883086 0.039 Uiso 1 1 calc R U . . .
H17B H 0.628636 0.435776 0.968826 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4893(7) 0.4866(5) 0.8589(7) 0.029(2) Uani 1 1 d . . . . .
H18A H 0.448203 0.481651 0.903297 0.035 Uiso 1 1 calc R U . . .
H18B H 0.468057 0.444477 0.808520 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2248(7) 0.5741(4) 0.5559(6) 0.0215(19) Uani 1 1 d . . . . .
H19 H 0.161766 0.575400 0.576587 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0416(8) 0.5252(5) 0.2496(7) 0.036(2) Uani 1 1 d . . . . .
H20A H -0.019469 0.472595 0.268002 0.043 Uiso 1 1 calc R U . . .
H20B H -0.121836 0.528904 0.228493 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0193(7) 0.5752(5) 0.3459(7) 0.0244(19) Uani 1 1 d . . . . .
H21A H -0.008299 0.627011 0.329676 0.029 Uiso 1 1 calc R U . . .
H21B H 0.004890 0.557351 0.405908 0.029 Uiso 1 1 calc R U . . .
C22 C 0.6592(6) 0.4245(4) 0.5871(6) 0.0157(17) Uani 1 1 d . . . . .
C23 C 0.7318(7) 0.3642(4) 0.6128(6) 0.0206(19) Uani 1 1 d . . . . .
H23 H 0.716608 0.318722 0.639078 0.025 Uiso 1 1 calc R U . . .
C24 C 0.8262(7) 0.3740(4) 0.5981(7) 0.024(2) Uani 1 1 d . . . . .
C25 C 0.2057(10) 0.4313(6) 0.8273(9) 0.057(3) Uani 1 1 d . . . . .
H25A H 0.194593 0.480904 0.795122 0.086 Uiso 1 1 calc R U . . .
H25B H 0.270861 0.431952 0.894521 0.086 Uiso 1 1 calc R U . . .
H25C H 0.141114 0.417454 0.839488 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2228(9) 0.3723(6) 0.7511(9) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.154825 0.368840 0.685309 0.067 Uiso 1 1 calc R U . . .
H26B H 0.283049 0.389082 0.732795 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2498(9) 0.2977(6) 0.8016(9) 0.054(3) Uani 1 1 d . . . . .
H27A H 0.196708 0.285025 0.831469 0.064 Uiso 1 1 calc R U . . .
H27B H 0.324159 0.299094 0.859971 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2463(9) 0.2370(6) 0.7221(8) 0.054(3) Uani 1 1 d . . . . .
H28A H 0.170033 0.232810 0.667465 0.064 Uiso 1 1 calc R U . . .
H28B H 0.293408 0.252836 0.686882 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2831(10) 0.1626(6) 0.7702(9) 0.054(3) Uani 1 1 d . . . . .
H29A H 0.239130 0.148186 0.809216 0.065 Uiso 1 1 calc R U . . .
H29B H 0.360935 0.166076 0.821505 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2728(9) 0.1026(7) 0.6912(9) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.309933 0.057234 0.728177 0.084 Uiso 1 1 calc R U . . .
H30B H 0.306760 0.119613 0.645090 0.084 Uiso 1 1 calc R U . . .
H30C H 0.194857 0.091755 0.648842 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6012(7) 0.3862(4) 0.1695(7) 0.028(2) Uani 1 1 d . . . . .
H31A H 0.587595 0.440217 0.154791 0.034 Uiso 1 1 calc R U . . .
H31B H 0.665520 0.372109 0.155778 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5010(7) 0.3423(5) 0.0965(7) 0.029(2) Uani 1 1 d . . . . .
H32A H 0.517556 0.288282 0.105594 0.035 Uiso 1 1 calc R U . . .
H32B H 0.484033 0.355475 0.022534 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4011(7) 0.3590(5) 0.1194(7) 0.027(2) Uani 1 1 d . . . . .
H33A H 0.377709 0.411293 0.099517 0.033 Uiso 1 1 calc R U . . .
H33B H 0.339624 0.326071 0.075662 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4253(7) 0.3475(4) 0.2345(7) 0.0206(19) Uani 1 1 d . . . . .
C35 C 0.3468(6) 0.2419(5) 0.2763(6) 0.0214(19) Uani 1 1 d . . . . .
H35 H 0.313710 0.198586 0.228413 0.026 Uiso 1 1 calc R U . . .
C36 C 0.3874(7) 0.2779(4) 0.4512(6) 0.0190(19) Uani 1 1 d . . . . .
H36 H 0.429727 0.319954 0.438802 0.023 Uiso 1 1 calc R U . . .
C37 C 0.4482(6) 0.2504(4) 0.5604(6) 0.0164(18) Uani 1 1 d . . . . .
C38 C 0.5285(7) 0.1764(4) 0.6959(6) 0.0172(18) Uani 1 1 d . . . . .
C39 C 0.5736(7) 0.1182(4) 0.7680(6) 0.0200(19) Uani 1 1 d . . . . .
H39 H 0.565643 0.067576 0.745937 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6298(7) 0.1374(4) 0.8716(7) 0.022(2) Uani 1 1 d . . . . .
C41 C 0.6404(7) 0.2128(4) 0.9060(6) 0.0221(19) Uani 1 1 d . . . . .
C42 C 0.5407(6) 0.2512(4) 0.7284(6) 0.0156(17) Uani 1 1 d . . . . .
C43 C 0.5958(7) 0.2695(5) 0.8340(6) 0.023(2) Uani 1 1 d . . . . .
H43 H 0.602714 0.320040 0.856214 0.028 Uiso 1 1 calc R U . . .
C44 C 0.2732(7) 0.3053(5) 0.4302(6) 0.0209(18) Uani 1 1 d . . . . .
H44 H 0.277447 0.351545 0.471693 0.025 Uiso 1 1 calc R U . . .
C45 C 0.2046(7) 0.3199(4) 0.3118(6) 0.023(2) Uani 1 1 d . . . . .
H45 H 0.173741 0.371572 0.301231 0.027 Uiso 1 1 calc R U . . .
C46 C 0.2655(7) 0.3073(4) 0.2424(7) 0.0222(19) Uani 1 1 d . . . . .
H46 H 0.212538 0.302031 0.167049 0.027 Uiso 1 1 calc R U . . .
C47 C 0.6264(7) 0.3712(5) 0.2847(6) 0.026(2) Uani 1 1 d . . . . .
H47A H 0.646589 0.318115 0.301322 0.031 Uiso 1 1 calc R U . . .
H47B H 0.689569 0.402171 0.330379 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5268(7) 0.3894(5) 0.3063(7) 0.024(2) Uani 1 1 d . . . . .
H48A H 0.543236 0.376788 0.380222 0.029 Uiso 1 1 calc R U . . .
H48B H 0.512139 0.443667 0.297002 0.029 Uiso 1 1 calc R U . . .
C49 C 0.1043(7) 0.2497(4) 0.3782(7) 0.024(2) Uani 1 1 d . . . . .
C50 C 0.0557(7) 0.1722(4) 0.3680(7) 0.024(2) Uani 1 1 d . . . . .
H50A H 0.060080 0.155668 0.437237 0.029 Uiso 1 1 calc R U . . .
H50B H 0.098695 0.136733 0.345820 0.029 Uiso 1 1 calc R U . . .
C51 C -0.0651(7) 0.1716(5) 0.2870(7) 0.031(2) Uani 1 1 d . . . . .
H51A H -0.068532 0.181790 0.216094 0.037 Uiso 1 1 calc R U . . .
H51B H -0.097098 0.121634 0.285695 0.037 Uiso 1 1 calc R U . . .
C52 C -0.1314(7) 0.2295(5) 0.3134(7) 0.032(2) Uani 1 1 d . . . . .
H52A H -0.132959 0.217039 0.381723 0.038 Uiso 1 1 calc R U . . .
H52B H -0.207953 0.229167 0.258921 0.038 Uiso 1 1 calc R U . . .
C53 C -0.0823(7) 0.3071(5) 0.3197(7) 0.031(2) Uani 1 1 d . . . . .
H53A H -0.086224 0.321313 0.249793 0.037 Uiso 1 1 calc R U . . .
H53B H -0.125420 0.343807 0.339691 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0354(7) 0.3084(5) 0.3992(7) 0.026(2) Uani 1 1 d . . . . .
H54A H 0.037876 0.300399 0.470202 0.032 Uiso 1 1 calc R U . . .
H54B H 0.067014 0.358189 0.398379 0.032 Uiso 1 1 calc R U . . .
C55 C 0.8588(10) 0.5819(7) 0.8407(9) 0.063(4) Uani 1 1 d . . . . .
H55A H 0.895335 0.625848 0.828319 0.094 Uiso 1 1 calc R U . . .
H55B H 0.842963 0.590582 0.902147 0.094 Uiso 1 1 calc R U . . .
H55C H 0.789977 0.572698 0.778820 0.094 Uiso 1 1 calc R U . . .
C56 C 0.9330(11) 0.5149(6) 0.8604(9) 0.061(3) Uani 1 1 d . . . . .
H56A H 1.003539 0.525179 0.921394 0.073 Uiso 1 1 calc R U . . .
H56B H 0.949010 0.506432 0.798280 0.073 Uiso 1 1 calc R U . . .
C57 C 0.8819(9) 0.4453(6) 0.8820(8) 0.047(3) Uani 1 1 d . . . . .
H57A H 0.858551 0.456093 0.939026 0.057 Uiso 1 1 calc R U . . .
H57B H 0.815268 0.432717 0.818140 0.057 Uiso 1 1 calc R U . . .
C58 C 0.9569(10) 0.3785(6) 0.9130(9) 0.059(3) Uani 1 1 d . . . . .
H58A H 0.982847 0.369019 0.857367 0.071 Uiso 1 1 calc R U . . .
H58B H 1.022014 0.390287 0.978578 0.071 Uiso 1 1 calc R U . . .
C59 C 0.9047(11) 0.3087(7) 0.9299(11) 0.074(4) Uani 1 1 d . . . . .
H59A H 0.841521 0.295711 0.863268 0.089 Uiso 1 1 calc R U . . .
H59B H 0.875676 0.318905 0.983089 0.089 Uiso 1 1 calc R U . . .
C60 C 0.9810(12) 0.2419(7) 0.9657(12) 0.100(5) Uani 1 1 d . . . . .
H60A H 0.939512 0.198059 0.970424 0.150 Uiso 1 1 calc R U . . .
H60B H 1.040265 0.252263 1.034874 0.150 Uiso 1 1 calc R U . . .
H60C H 1.012384 0.232240 0.914918 0.150 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
Cl1 C10 1.731(8) . ?
O1 C5 1.403(9) . ?
O1 C4 1.461(9) . ?
N1 C7 1.319(9) . ?
N1 C8 1.380(10) . ?
C1 C2 1.521(13) . ?
C1 C20 1.526(12) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
Cl2 C24 1.740(8) . ?
O2 C5 1.419(9) . ?
O2 C6 1.432(9) . ?
N2 C7 1.357(9) . ?
N2 C22 1.387(9) . ?
N2 H2 0.8800 . ?
C2 C3 1.538(12) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
Cl3 C40 1.739(8) . ?
O3 C13 1.411(9) . ?
O3 C12 1.433(9) . ?
N3 C37 1.326(9) . ?
N3 C42 1.379(9) . ?
C3 C4 1.503(11) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
Cl4 C41 1.726(8) . ?
O4 C11 1.416(10) . ?
O4 C13 1.445(9) . ?
N4 C37 1.359(10) . ?
N4 C38 1.376(10) . ?
N4 H4 0.8800 . ?
C4 O5 1.428(9) . ?
C4 C21 1.522(11) . ?
O5 C19 1.421(9) . ?
C5 C19 1.547(11) . ?
C5 H5 1.0000 . ?
C6 C7 1.474(10) . ?
C6 C11 1.543(11) . ?
C6 H6 1.0000 . ?
O7 C35 1.432(9) . ?
O7 C34 1.442(9) . ?
O8 C35 1.411(9) . ?
O8 C36 1.424(8) . ?
C8 C9 1.391(10) . ?
C8 C22 1.404(10) . ?
C9 C10 1.366(11) . ?
C9 H9 0.9500 . ?
O10 C46 1.429(9) . ?
O10 C34 1.430(9) . ?
C10 C24 1.408(11) . ?
O11 C45 1.439(9) . ?
O11 C49 1.451(9) . ?
C11 C12 1.533(11) . ?
C11 H11 1.0000 . ?
O12 C44 1.425(9) . ?
O12 C49 1.428(10) . ?
C12 C19 1.523(11) . ?
C12 H12 1.0000 . ?
C13 C18 1.518(11) . ?
C13 C14 1.528(11) . ?
C14 C15 1.513(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.530(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.549(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.516(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 1.0000 . ?
C20 C21 1.538(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.396(10) . ?
C23 C24 1.373(11) . ?
C23 H23 0.9500 . ?
C25 C26 1.584(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.484(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.541(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.482(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.507(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.522(12) . ?
C31 C47 1.527(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.519(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C48 1.510(11) . ?
C35 C46 1.533(11) . ?
C35 H35 1.0000 . ?
C36 C37 1.483(11) . ?
C36 C44 1.514(10) . ?
C36 H36 1.0000 . ?
C38 C39 1.401(11) . ?
C38 C42 1.403(10) . ?
C39 C40 1.370(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.421(11) . ?
C41 C43 1.379(11) . ?
C42 C43 1.386(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.544(11) . ?
C44 H44 1.0000 . ?
C45 C46 1.523(10) . ?
C45 H45 1.0000 . ?
C46 H46 1.0000 . ?
C47 C48 1.520(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.507(11) . ?
C49 C50 1.515(11) . ?
C50 C51 1.540(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.508(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.524(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.502(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.507(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.513(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.505(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.498(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.516(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
C5 O1 C4 110.8(6) . . ?
C7 N1 C8 105.1(6) . . ?
C2 C1 C20 112.0(8) . . ?
C2 C1 H1A 109.2 . . ?
C20 C1 H1A 109.2 . . ?
C2 C1 H1AB 109.2 . . ?
C20 C1 H1AB 109.2 . . ?
H1A C1 H1AB 107.9 . . ?
C5 O2 C6 113.7(6) . . ?
C7 N2 C22 107.1(6) . . ?
C7 N2 H2 126.5 . . ?
C22 N2 H2 126.5 . . ?
C1 C2 C3 111.3(8) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2AB 109.4 . . ?
C3 C2 H2AB 109.4 . . ?
H2A C2 H2AB 108.0 . . ?
C13 O3 C12 106.5(6) . . ?
C37 N3 C42 105.4(6) . . ?
C4 C3 C2 111.2(7) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
H3A C3 H3AB 108.0 . . ?
C11 O4 C13 108.5(6) . . ?
C37 N4 C38 106.6(6) . . ?
C37 N4 H4 126.7 . . ?
C38 N4 H4 126.7 . . ?
O5 C4 O1 104.2(6) . . ?
O5 C4 C3 109.9(7) . . ?
O1 C4 C3 109.8(6) . . ?
O5 C4 C21 111.6(6) . . ?
O1 C4 C21 108.7(6) . . ?
C3 C4 C21 112.3(7) . . ?
C19 O5 C4 107.2(6) . . ?
O1 C5 O2 109.9(6) . . ?
O1 C5 C19 103.6(6) . . ?
O2 C5 C19 112.6(6) . . ?
O1 C5 H5 110.2 . . ?
O2 C5 H5 110.2 . . ?
C19 C5 H5 110.2 . . ?
O2 C6 C7 108.3(6) . . ?
O2 C6 C11 108.9(6) . . ?
C7 C6 C11 111.3(7) . . ?
O2 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C11 C6 H6 109.4 . . ?
C35 O7 C34 110.0(6) . . ?
N1 C7 N2 113.0(7) . . ?
N1 C7 C6 124.0(6) . . ?
N2 C7 C6 123.0(7) . . ?
C35 O8 C36 113.0(6) . . ?
N1 C8 C9 130.5(7) . . ?
N1 C8 C22 110.1(6) . . ?
C9 C8 C22 119.4(7) . . ?
C10 C9 C8 118.6(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C46 O10 C34 107.3(6) . . ?
C9 C10 C24 121.4(8) . . ?
C9 C10 Cl1 118.6(6) . . ?
C24 C10 Cl1 120.0(6) . . ?
C45 O11 C49 105.4(6) . . ?
O4 C11 C12 105.2(6) . . ?
O4 C11 C6 108.8(6) . . ?
C12 C11 C6 111.6(7) . . ?
O4 C11 H11 110.4 . . ?
C12 C11 H11 110.4 . . ?
C6 C11 H11 110.4 . . ?
C44 O12 C49 107.0(6) . . ?
O3 C12 C19 106.3(6) . . ?
O3 C12 C11 103.8(6) . . ?
C19 C12 C11 114.1(7) . . ?
O3 C12 H12 110.8 . . ?
C19 C12 H12 110.8 . . ?
C11 C12 H12 110.8 . . ?
O3 C13 O4 105.9(6) . . ?
O3 C13 C18 109.3(7) . . ?
O4 C13 C18 108.4(6) . . ?
O3 C13 C14 112.4(7) . . ?
O4 C13 C14 109.3(6) . . ?
C18 C13 C14 111.4(7) . . ?
C15 C14 C13 112.1(7) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.0(7) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.4(7) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.8(7) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C13 111.3(7) . . ?
C17 C18 H18A 109.4 . . ?
C13 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O5 C19 C12 108.2(6) . . ?
O5 C19 C5 104.2(6) . . ?
C12 C19 C5 114.1(6) . . ?
O5 C19 H19 110.0 . . ?
C12 C19 H19 110.0 . . ?
C5 C19 H19 110.0 . . ?
C1 C20 C21 110.4(8) . . ?
C1 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C1 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C4 C21 C20 110.4(7) . . ?
C4 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C4 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N2 C22 C23 132.7(7) . . ?
N2 C22 C8 104.7(6) . . ?
C23 C22 C8 122.5(7) . . ?
C24 C23 C22 116.6(7) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C23 C24 C10 121.5(7) . . ?
C23 C24 Cl2 117.9(6) . . ?
C10 C24 Cl2 120.6(6) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 110.9(9) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 111.4(9) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 113.7(9) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 113.5(10) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C47 111.2(7) . . ?
C32 C31 H31A 109.4 . . ?
C47 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C47 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.1(7) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.2(7) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O10 C34 O7 105.3(6) . . ?
O10 C34 C48 108.7(6) . . ?
O7 C34 C48 109.5(7) . . ?
O10 C34 C33 111.3(7) . . ?
O7 C34 C33 110.0(6) . . ?
C48 C34 C33 111.8(7) . . ?
O8 C35 O7 109.9(6) . . ?
O8 C35 C46 115.5(6) . . ?
O7 C35 C46 103.8(6) . . ?
O8 C35 H35 109.1 . . ?
O7 C35 H35 109.1 . . ?
C46 C35 H35 109.1 . . ?
O8 C36 C37 107.8(6) . . ?
O8 C36 C44 110.1(7) . . ?
C37 C36 C44 112.6(6) . . ?
O8 C36 H36 108.8 . . ?
C37 C36 H36 108.8 . . ?
C44 C36 H36 108.8 . . ?
N3 C37 N4 112.8(7) . . ?
N3 C37 C36 122.0(7) . . ?
N4 C37 C36 125.2(7) . . ?
N4 C38 C39 132.5(7) . . ?
N4 C38 C42 106.0(6) . . ?
C39 C38 C42 121.4(8) . . ?
C40 C39 C38 117.1(7) . . ?
C40 C39 H39 121.4 . . ?
C38 C39 H39 121.4 . . ?
C39 C40 C41 122.0(8) . . ?
C39 C40 Cl3 118.7(6) . . ?
C41 C40 Cl3 119.2(6) . . ?
C43 C41 C40 120.1(8) . . ?
C43 C41 Cl4 119.9(6) . . ?
C40 C41 Cl4 120.0(6) . . ?
N3 C42 C43 130.2(7) . . ?
N3 C42 C38 109.2(7) . . ?
C43 C42 C38 120.6(7) . . ?
C41 C43 C42 118.7(7) . . ?
C41 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
O12 C44 C36 109.7(6) . . ?
O12 C44 C45 104.8(6) . . ?
C36 C44 C45 111.4(6) . . ?
O12 C44 H44 110.3 . . ?
C36 C44 H44 110.3 . . ?
C45 C44 H44 110.3 . . ?
O11 C45 C46 107.9(6) . . ?
O11 C45 C44 104.2(6) . . ?
C46 C45 C44 114.9(7) . . ?
O11 C45 H45 109.9 . . ?
C46 C45 H45 109.9 . . ?
C44 C45 H45 109.9 . . ?
O10 C46 C45 106.5(6) . . ?
O10 C46 C35 103.3(6) . . ?
C45 C46 C35 114.6(7) . . ?
O10 C46 H46 110.7 . . ?
C45 C46 H46 110.7 . . ?
C35 C46 H46 110.7 . . ?
C48 C47 C31 110.2(7) . . ?
C48 C47 H47A 109.6 . . ?
C31 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C31 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C34 C48 C47 112.5(7) . . ?
C34 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
C34 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
O12 C49 O11 103.5(6) . . ?
O12 C49 C54 112.5(7) . . ?
O11 C49 C54 110.8(6) . . ?
O12 C49 C50 108.8(6) . . ?
O11 C49 C50 108.1(7) . . ?
C54 C49 C50 112.6(7) . . ?
C49 C50 C51 110.6(7) . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 111.1(7) . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C53 111.0(7) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 110.5(7) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C49 112.5(8) . . ?
C53 C54 H54A 109.1 . . ?
C49 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C49 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 C56 C57 112.0(10) . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
C57 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 114.3(9) . . ?
C58 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C59 C58 C57 114.3(11) . . ?
C59 C58 H58A 108.7 . . ?
C57 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 114.7(11) . . ?
C58 C59 H59A 108.6 . . ?
C60 C59 H59A 108.6 . . ?
C58 C59 H59B 108.6 . . ?
C60 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
C20 C1 C2 C3 -54.4(11) . . . . ?
C1 C2 C3 C4 53.6(10) . . . . ?
C5 O1 C4 O5 16.4(8) . . . . ?
C5 O1 C4 C3 134.0(7) . . . . ?
C5 O1 C4 C21 -102.7(7) . . . . ?
C2 C3 C4 O5 179.8(7) . . . . ?
C2 C3 C4 O1 65.7(9) . . . . ?
C2 C3 C4 C21 -55.4(9) . . . . ?
O1 C4 O5 C19 -29.9(7) . . . . ?
C3 C4 O5 C19 -147.5(6) . . . . ?
C21 C4 O5 C19 87.2(7) . . . . ?
C4 O1 C5 O2 -118.1(7) . . . . ?
C4 O1 C5 C19 2.4(8) . . . . ?
C6 O2 C5 O1 76.1(7) . . . . ?
C6 O2 C5 C19 -38.9(8) . . . . ?
C5 O2 C6 C7 -166.9(6) . . . . ?
C5 O2 C6 C11 71.9(8) . . . . ?
C8 N1 C7 N2 -0.4(9) . . . . ?
C8 N1 C7 C6 178.2(7) . . . . ?
C22 N2 C7 N1 -0.3(9) . . . . ?
C22 N2 C7 C6 -178.9(7) . . . . ?
O2 C6 C7 N1 165.3(7) . . . . ?
C11 C6 C7 N1 -75.0(9) . . . . ?
O2 C6 C7 N2 -16.2(10) . . . . ?
C11 C6 C7 N2 103.4(8) . . . . ?
C7 N1 C8 C9 179.3(8) . . . . ?
C7 N1 C8 C22 1.0(9) . . . . ?
N1 C8 C9 C10 -177.5(8) . . . . ?
C22 C8 C9 C10 0.7(12) . . . . ?
C8 C9 C10 C24 1.2(13) . . . . ?
C8 C9 C10 Cl1 179.6(6) . . . . ?
C13 O4 C11 C12 -2.7(8) . . . . ?
C13 O4 C11 C6 -122.5(7) . . . . ?
O2 C6 C11 O4 74.4(8) . . . . ?
C7 C6 C11 O4 -45.0(8) . . . . ?
O2 C6 C11 C12 -41.2(9) . . . . ?
C7 C6 C11 C12 -160.6(6) . . . . ?
C13 O3 C12 C19 150.7(6) . . . . ?
C13 O3 C12 C11 30.0(8) . . . . ?
O4 C11 C12 O3 -16.5(7) . . . . ?
C6 C11 C12 O3 101.4(7) . . . . ?
O4 C11 C12 C19 -131.7(7) . . . . ?
C6 C11 C12 C19 -13.9(9) . . . . ?
C12 O3 C13 O4 -32.5(8) . . . . ?
C12 O3 C13 C18 -149.1(6) . . . . ?
C12 O3 C13 C14 86.8(7) . . . . ?
C11 O4 C13 O3 21.5(8) . . . . ?
C11 O4 C13 C18 138.7(7) . . . . ?
C11 O4 C13 C14 -99.7(7) . . . . ?
O3 C13 C14 C15 177.8(7) . . . . ?
O4 C13 C14 C15 -65.0(9) . . . . ?
C18 C13 C14 C15 54.8(9) . . . . ?
C13 C14 C15 C16 -55.3(10) . . . . ?
C14 C15 C16 C17 55.8(10) . . . . ?
C15 C16 C17 C18 -56.5(10) . . . . ?
C16 C17 C18 C13 56.3(10) . . . . ?
O3 C13 C18 C17 -179.9(7) . . . . ?
O4 C13 C18 C17 65.2(9) . . . . ?
C14 C13 C18 C17 -55.1(9) . . . . ?
C4 O5 C19 C12 153.2(6) . . . . ?
C4 O5 C19 C5 31.4(8) . . . . ?
O3 C12 C19 O5 176.0(6) . . . . ?
C11 C12 C19 O5 -70.3(8) . . . . ?
O3 C12 C19 C5 -68.5(8) . . . . ?
C11 C12 C19 C5 45.2(9) . . . . ?
O1 C5 C19 O5 -20.4(8) . . . . ?
O2 C5 C19 O5 98.3(7) . . . . ?
O1 C5 C19 C12 -138.3(7) . . . . ?
O2 C5 C19 C12 -19.6(9) . . . . ?
C2 C1 C20 C21 55.7(10) . . . . ?
O5 C4 C21 C20 -179.4(7) . . . . ?
O1 C4 C21 C20 -65.0(8) . . . . ?
C3 C4 C21 C20 56.7(9) . . . . ?
C1 C20 C21 C4 -55.9(10) . . . . ?
C7 N2 C22 C23 -177.0(9) . . . . ?
C7 N2 C22 C8 0.9(8) . . . . ?
N1 C8 C22 N2 -1.2(9) . . . . ?
C9 C8 C22 N2 -179.7(7) . . . . ?
N1 C8 C22 C23 177.0(7) . . . . ?
C9 C8 C22 C23 -1.5(12) . . . . ?
N2 C22 C23 C24 177.9(8) . . . . ?
C8 C22 C23 C24 0.2(12) . . . . ?
C22 C23 C24 C10 1.8(13) . . . . ?
C22 C23 C24 Cl2 -180.0(6) . . . . ?
C9 C10 C24 C23 -2.6(13) . . . . ?
Cl1 C10 C24 C23 179.0(7) . . . . ?
C9 C10 C24 Cl2 179.2(7) . . . . ?
Cl1 C10 C24 Cl2 0.8(11) . . . . ?
C25 C26 C27 C28 169.8(9) . . . . ?
C26 C27 C28 C29 174.4(10) . . . . ?
C27 C28 C29 C30 176.4(10) . . . . ?
C47 C31 C32 C33 55.7(9) . . . . ?
C31 C32 C33 C34 -53.3(9) . . . . ?
C46 O10 C34 O7 -28.2(8) . . . . ?
C46 O10 C34 C48 -145.4(6) . . . . ?
C46 O10 C34 C33 91.0(7) . . . . ?
C35 O7 C34 O10 11.4(8) . . . . ?
C35 O7 C34 C48 128.1(7) . . . . ?
C35 O7 C34 C33 -108.6(7) . . . . ?
C32 C33 C34 O10 173.9(6) . . . . ?
C32 C33 C34 O7 -69.8(9) . . . . ?
C32 C33 C34 C48 52.2(9) . . . . ?
C36 O8 C35 O7 84.2(7) . . . . ?
C36 O8 C35 C46 -32.8(9) . . . . ?
C34 O7 C35 O8 -115.8(7) . . . . ?
C34 O7 C35 C46 8.4(8) . . . . ?
C35 O8 C36 C37 -166.9(6) . . . . ?
C35 O8 C36 C44 69.9(7) . . . . ?
C42 N3 C37 N4 0.0(8) . . . . ?
C42 N3 C37 C36 -179.3(7) . . . . ?
C38 N4 C37 N3 -0.4(8) . . . . ?
C38 N4 C37 C36 178.9(7) . . . . ?
O8 C36 C37 N3 164.0(6) . . . . ?
C44 C36 C37 N3 -74.4(9) . . . . ?
O8 C36 C37 N4 -15.3(10) . . . . ?
C44 C36 C37 N4 106.3(8) . . . . ?
C37 N4 C38 C39 -179.1(8) . . . . ?
C37 N4 C38 C42 0.5(8) . . . . ?
N4 C38 C39 C40 179.9(8) . . . . ?
C42 C38 C39 C40 0.2(12) . . . . ?
C38 C39 C40 C41 1.4(12) . . . . ?
C38 C39 C40 Cl3 -179.7(6) . . . . ?
C39 C40 C41 C43 -1.6(12) . . . . ?
Cl3 C40 C41 C43 179.5(6) . . . . ?
C39 C40 C41 Cl4 179.2(6) . . . . ?
Cl3 C40 C41 Cl4 0.3(10) . . . . ?
C37 N3 C42 C43 -178.8(8) . . . . ?
C37 N3 C42 C38 0.3(8) . . . . ?
N4 C38 C42 N3 -0.5(8) . . . . ?
C39 C38 C42 N3 179.2(7) . . . . ?
N4 C38 C42 C43 178.7(7) . . . . ?
C39 C38 C42 C43 -1.6(12) . . . . ?
C40 C41 C43 C42 0.2(12) . . . . ?
Cl4 C41 C43 C42 179.4(6) . . . . ?
N3 C42 C43 C41 -179.6(8) . . . . ?
C38 C42 C43 C41 1.3(12) . . . . ?
C49 O12 C44 C36 -140.5(6) . . . . ?
C49 O12 C44 C45 -20.9(8) . . . . ?
O8 C36 C44 O12 66.3(7) . . . . ?
C37 C36 C44 O12 -54.0(8) . . . . ?
O8 C36 C44 C45 -49.2(8) . . . . ?
C37 C36 C44 C45 -169.5(6) . . . . ?
C49 O11 C45 C46 147.9(6) . . . . ?
C49 O11 C45 C44 25.3(7) . . . . ?
O12 C44 C45 O11 -3.1(7) . . . . ?
C36 C44 C45 O11 115.4(7) . . . . ?
O12 C44 C45 C46 -120.9(7) . . . . ?
C36 C44 C45 C46 -2.4(9) . . . . ?
C34 O10 C46 C45 153.9(6) . . . . ?
C34 O10 C46 C35 32.9(8) . . . . ?
O11 C45 C46 O10 167.2(6) . . . . ?
C44 C45 C46 O10 -77.1(8) . . . . ?
O11 C45 C46 C35 -79.3(9) . . . . ?
C44 C45 C46 C35 36.4(10) . . . . ?
O8 C35 C46 O10 95.6(7) . . . . ?
O7 C35 C46 O10 -24.9(8) . . . . ?
O8 C35 C46 C45 -19.8(10) . . . . ?
O7 C35 C46 C45 -140.3(7) . . . . ?
C32 C31 C47 C48 -56.6(9) . . . . ?
O10 C34 C48 C47 -177.0(6) . . . . ?
O7 C34 C48 C47 68.4(9) . . . . ?
C33 C34 C48 C47 -53.8(9) . . . . ?
C31 C47 C48 C34 55.8(9) . . . . ?
C44 O12 C49 O11 37.0(7) . . . . ?
C44 O12 C49 C54 -82.6(7) . . . . ?
C44 O12 C49 C50 151.9(6) . . . . ?
C45 O11 C49 O12 -38.7(7) . . . . ?
C45 O11 C49 C54 82.1(8) . . . . ?
C45 O11 C49 C50 -154.1(7) . . . . ?
O12 C49 C50 C51 177.9(6) . . . . ?
O11 C49 C50 C51 -70.4(8) . . . . ?
C54 C49 C50 C51 52.4(9) . . . . ?
C49 C50 C51 C52 -54.5(9) . . . . ?
C50 C51 C52 C53 57.2(10) . . . . ?
C51 C52 C53 C54 -57.1(10) . . . . ?
C52 C53 C54 C49 54.9(9) . . . . ?
O12 C49 C54 C53 -177.0(7) . . . . ?
O11 C49 C54 C53 67.7(9) . . . . ?
C50 C49 C54 C53 -53.5(10) . . . . ?
C55 C56 C57 C58 -174.2(10) . . . . ?
C56 C57 C58 C59 -177.5(10) . . . . ?
C57 C58 C59 C60 -177.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 N3 0.88 2.02 2.832(8) 152.4 . yes
N4 H4 N1 0.88 1.99 2.856(8) 169.4 2_646 yes
C11 H11 O8 1.00 2.51 3.411(9) 149.4 2_656 yes
C14 H14A O7 0.99 2.62 3.471(9) 143.6 2_656 yes
C21 H21B Cl1 0.99 2.89 3.827(9) 158.3 1_455 yes
C33 H33A Cl3 0.99 2.95 3.938(9) 178.1 2_656 yes
C36 H36 O10 1.00 2.50 3.014(9) 111.6 . yes
C44 H44 O2 1.00 2.47 3.412(10) 156.0 . yes

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_ukgalf_0ma
_database_code_depnum_ccdc_archive 'CCDC 2300614'
loop_
_audit_author_name
_audit_author_address
'Sammer Yousuf'
;University of Karachi
Pakistan
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        GALF
_chemical_name_common            GALF2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 Cl2 F2 N2 O5'
_chemical_formula_weight         467.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.0713(12)
_cell_length_b                   17.542(2)
_cell_length_c                   12.5246(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.352(7)
_cell_angle_gamma                90
_cell_volume                     2123.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      68.49

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   0.4360
_exptl_transmission_factor_max   0.9270
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    3.215
_shelx_estimated_absorpt_T_min   0.436
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40977
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.678
_diffrn_reflns_theta_max         68.288
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             7405
_reflns_number_gt                5574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.914

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0879P)²+7.3033P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1858 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.128(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7405
_refine_ls_number_parameters     550
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2122
_refine_ls_wR_factor_gt          0.1923
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cl1 Cl 0.3958(5) 0.7030(2) 0.5997(3) 0.0764(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1946(3) 0.59298(18) 0.4800(3) 0.0465(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3331(5) 0.3795(4) 0.5064(4) 0.107(2) Uani 1 1 d . . . . .
Cl4 Cl 0.0378(4) 0.3930(3) 0.4625(3) 0.0729(13) Uani 1 1 d . . . . .
F1 F 0.3684(6) 0.5200(3) 0.3191(5) 0.0321(14) Uani 1 1 d . . . . .
F2 F 0.6419(6) 0.5290(3) 0.3925(5) 0.0322(14) Uani 1 1 d . . . . .
F3 F 0.6819(6) 0.5829(4) 0.6000(6) 0.0421(17) Uani 1 1 d . . . . .
F4 F 0.9049(7) 0.6080(4) 0.5331(6) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.4465(7) 0.1426(3) 0.0732(5) 0.0196(15) Uani 1 1 d . . . . .
O2 O 0.5309(7) 0.0283(4) 0.1607(5) 0.0236(15) Uani 1 1 d . . . . .
O3 O 0.6735(6) 0.0236(4) 0.0482(5) 0.0177(13) Uani 1 1 d . . . . .
O4 O 0.4220(6) 0.1156(3) -0.1789(5) 0.0194(14) Uani 1 1 d . . . . .
O5 O 0.4797(7) 0.2335(4) -0.1126(6) 0.0237(15) Uani 1 1 d . . . . .
O6 O 1.1808(6) 0.8569(4) 1.0365(6) 0.0242(15) Uani 1 1 d . . . . .
O7 O 1.2611(8) 0.8321(5) 1.2257(6) 0.0353(19) Uani 1 1 d . . . . .
O8 O 1.0964(8) 0.9139(4) 1.2505(6) 0.0327(17) Uani 1 1 d . . . . .
O9 O 1.1195(7) 1.0268(4) 1.0158(6) 0.0285(16) Uani 1 1 d . . . . .
O10 O 0.9571(7) 0.9547(4) 0.8953(6) 0.0258(16) Uani 1 1 d . . . . .
N1 N 0.4345(8) 0.2907(4) 0.1214(6) 0.0182(17) Uani 1 1 d . . . . .
H1A H 0.352071 0.272557 0.086841 0.022 Uiso 1 1 calc R U . . .
N2 N 0.6647(8) 0.3009(4) 0.1770(7) 0.0190(17) Uani 1 1 d . . . . .
N3 N 1.0577(8) 0.7791(4) 0.8508(7) 0.0186(17) Uani 1 1 d . . . . .
H3A H 1.139085 0.797196 0.850608 0.022 Uiso 1 1 calc R U . . .
N4 N 0.8644(8) 0.7610(4) 0.9041(7) 0.0198(18) Uani 1 1 d . . . . .
C1 C 0.4580(10) 0.0626(5) 0.0600(8) 0.019(2) Uani 1 1 d . . . . .
H2 H 0.363368 0.039843 0.033850 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5392(10) 0.0429(5) -0.0224(8) 0.019(2) Uani 1 1 d . . . . .
H3 H 0.497005 -0.002796 -0.066765 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5536(10) 0.1058(5) -0.0998(8) 0.021(2) Uani 1 1 d . . . . .
H4 H 0.624927 0.092148 -0.138313 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5849(10) 0.1871(5) -0.0444(8) 0.019(2) Uani 1 1 d . . . . .
H5 H 0.678987 0.205485 -0.043991 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5692(10) 0.1832(5) 0.0735(8) 0.018(2) Uani 1 1 d . . . . .
H6 H 0.650999 0.156090 0.122822 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5559(10) 0.2598(5) 0.1224(8) 0.019(2) Uani 1 1 d . . . . .
C7 C 0.4624(10) 0.3566(5) 0.1850(8) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.3763(10) 0.4091(6) 0.2149(8) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.278333 0.405779 0.189255 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4428(11) 0.4659(6) 0.2841(8) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.5865(11) 0.4707(5) 0.3208(8) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.6702(11) 0.4203(5) 0.2891(8) 0.020(2) Uani 1 1 d . . . . .
H11 H 0.768144 0.424387 0.314865 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6060(10) 0.3619(5) 0.2167(8) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.7723(11) 0.0064(6) 0.2439(9) 0.030(3) Uani 1 1 d . . . . .
H13A H 0.854129 -0.019372 0.233537 0.046 Uiso 1 1 calc R U . . .
H13B H 0.752356 -0.013367 0.310942 0.046 Uiso 1 1 calc R U . . .
H13C H 0.789860 0.061329 0.252025 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6227(11) -0.0938(6) 0.1295(9) 0.028(2) Uani 1 1 d . . . . .
H14A H 0.706716 -0.120466 0.125478 0.042 Uiso 1 1 calc R U . . .
H14B H 0.549306 -0.101736 0.060068 0.042 Uiso 1 1 calc R U . . .
H14C H 0.592855 -0.113895 0.192023 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6532(11) -0.0078(6) 0.1467(9) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.2607(11) 0.2151(6) -0.2486(10) 0.031(3) Uani 1 1 d . . . . .
H16A H 0.250827 0.267057 -0.278534 0.047 Uiso 1 1 calc R U . . .
H16B H 0.223491 0.212655 -0.184344 0.047 Uiso 1 1 calc R U . . .
H16C H 0.209644 0.179663 -0.306125 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4834(12) 0.2064(6) -0.3014(9) 0.032(3) Uani 1 1 d . . . . .
H17A H 0.485448 0.261175 -0.316084 0.049 Uiso 1 1 calc R U . . .
H17B H 0.432197 0.180008 -0.369545 0.049 Uiso 1 1 calc R U . . .
H17C H 0.578237 0.186726 -0.276981 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4138(11) 0.1930(6) -0.2126(8) 0.025(2) Uani 1 1 d . . . . .
C19 C 1.2468(11) 0.8882(6) 1.1428(8) 0.028(2) Uani 1 1 d . . . . .
H19 H 1.340252 0.907955 1.143602 0.033 Uiso 1 1 calc R U . . .
C20 C 1.1646(11) 0.9509(6) 1.1780(9) 0.029(2) Uani 1 1 d . . . . .
H20 H 1.228162 0.991587 1.219362 0.035 Uiso 1 1 calc R U . . .
C21 C 1.0548(10) 0.9850(6) 1.0850(9) 0.026(2) Uani 1 1 d . . . . .
H21 H 0.994242 1.019286 1.114627 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9652(10) 0.9252(5) 1.0031(8) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.870723 0.921798 1.013985 0.026 Uiso 1 1 calc R U . . .
C23 C 1.0338(9) 0.8488(6) 1.0198(9) 0.022(2) Uani 1 1 d . . . . .
H23 H 1.018112 0.824648 1.087505 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9844(10) 0.7963(5) 0.9252(8) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.9778(10) 0.7275(5) 0.7766(8) 0.021(2) Uani 1 1 d . . . . .
C26 C 0.9976(11) 0.6920(6) 0.6813(9) 0.030(2) Uani 1 1 d . . . . .
H26 H 1.077550 0.700649 0.657011 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8943(11) 0.6444(7) 0.6266(9) 0.035(3) Uani 1 1 d . . . . .
C28 C 0.7759(11) 0.6329(7) 0.6598(9) 0.034(3) Uani 1 1 d . . . . .
C29 C 0.7543(11) 0.6678(6) 0.7517(9) 0.025(2) Uani 1 1 d . . . . .
H29 H 0.673112 0.659252 0.774317 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8592(10) 0.7166(6) 0.8096(9) 0.022(2) Uani 1 1 d . . . . .
C31 C 1.2923(12) 0.8863(8) 1.4079(9) 0.042(3) Uani 1 1 d . . . . .
H31A H 1.243052 0.902973 1.461057 0.063 Uiso 1 1 calc R U . . .
H31B H 1.341470 0.929651 1.387611 0.063 Uiso 1 1 calc R U . . .
H31C H 1.358908 0.846380 1.441985 0.063 Uiso 1 1 calc R U . . .
C32 C 1.1908(12) 0.8554(7) 1.3060(9) 0.034(3) Uani 1 1 d . . . . .
C33 C 1.1061(13) 0.7885(7) 1.3264(10) 0.041(3) Uani 1 1 d . . . . .
H33A H 1.048866 0.804628 1.373897 0.061 Uiso 1 1 calc R U . . .
H33B H 1.168303 0.747447 1.363264 0.061 Uiso 1 1 calc R U . . .
H33C H 1.046422 0.770002 1.255145 0.061 Uiso 1 1 calc R U . . .
C34 C 1.1147(12) 1.0277(8) 0.8257(10) 0.039(3) Uani 1 1 d . . . . .
H34A H 1.053740 1.023839 0.749606 0.058 Uiso 1 1 calc R U . . .
H34B H 1.179078 0.984600 0.840855 0.058 Uiso 1 1 calc R U . . .
H34C H 1.166980 1.075536 0.833973 0.058 Uiso 1 1 calc R U . . .
C35 C 1.0289(10) 1.0266(6) 0.9067(8) 0.022(2) Uani 1 1 d . . . . .
C36 C 0.9265(12) 1.0926(6) 0.8905(12) 0.043(3) Uani 1 1 d . . . . .
H36A H 0.856685 1.087290 0.818422 0.065 Uiso 1 1 calc R U . . .
H36B H 0.976008 1.140932 0.892394 0.065 Uiso 1 1 calc R U . . .
H36C H 0.881125 1.092050 0.950155 0.065 Uiso 1 1 calc R U . . .
C37 C 0.3714(13) 0.6112(7) 0.5455(12) 0.046(3) Uani 1 1 d . . . . .
H37A H 0.406463 0.573875 0.606170 0.055 Uiso 1 1 calc R U . . .
H37B H 0.424899 0.604689 0.490788 0.055 Uiso 1 1 calc R U . . .
C38 C 0.1754(15) 0.3889(9) 0.4024(12) 0.055(4) Uani 1 1 d . . . . .
H38A H 0.162456 0.344926 0.350931 0.066 Uiso 1 1 calc R U . . .
H38B H 0.176819 0.435915 0.359011 0.066 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
Cl1 C37 1.738(13) . ?
Cl2 C37 1.767(14) . ?
Cl3 C38 1.755(16) . ?
Cl4 C38 1.755(13) . ?
F1 C9 1.356(11) . ?
F2 C10 1.372(11) . ?
F3 C28 1.352(12) . ?
F4 C27 1.364(12) . ?
O1 C1 1.421(11) . ?
O1 C5 1.426(11) . ?
O2 C1 1.404(12) . ?
O2 C15 1.438(12) . ?
O3 C15 1.418(11) . ?
O3 C2 1.433(11) . ?
O4 C18 1.418(12) . ?
O4 C3 1.424(12) . ?
O5 C4 1.416(12) . ?
O5 C18 1.430(12) . ?
O6 C19 1.420(12) . ?
O6 C23 1.443(11) . ?
O7 C19 1.408(13) . ?
O7 C32 1.443(13) . ?
O8 C32 1.438(13) . ?
O8 C20 1.438(13) . ?
O9 C35 1.413(12) . ?
O9 C21 1.425(12) . ?
O10 C22 1.427(12) . ?
O10 C35 1.441(12) . ?
N1 C6 1.334(12) . ?
N1 C7 1.388(12) . ?
N1 H1A 0.8800 . ?
N2 C6 1.329(13) . ?
N2 C12 1.380(12) . ?
N3 C24 1.375(12) . ?
N3 C25 1.382(12) . ?
N3 H3A 0.8800 . ?
N4 C24 1.317(12) . ?
N4 C30 1.405(13) . ?
C1 C2 1.525(13) . ?
C1 H2 1.0000 . ?
C2 C3 1.503(13) . ?
C2 H3 1.0000 . ?
C3 C4 1.578(13) . ?
C3 H4 1.0000 . ?
C4 C5 1.530(14) . ?
C4 H5 1.0000 . ?
C5 C6 1.499(12) . ?
C5 H6 1.0000 . ?
C7 C8 1.387(13) . ?
C7 C12 1.391(14) . ?
C8 C9 1.366(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(15) . ?
C10 C11 1.356(14) . ?
C11 C12 1.400(13) . ?
C11 H11 0.9500 . ?
C13 C15 1.469(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.544(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C18 1.530(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.491(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.517(15) . ?
C19 H19 1.0000 . ?
C20 C21 1.487(15) . ?
C20 H20 1.0000 . ?
C21 C22 1.563(14) . ?
C21 H21 1.0000 . ?
C22 C23 1.496(13) . ?
C22 H22 1.0000 . ?
C23 C24 1.471(13) . ?
C23 H23 1.0000 . ?
C25 C30 1.383(13) . ?
C25 C26 1.409(14) . ?
C26 C27 1.359(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(15) . ?
C28 C29 1.374(15) . ?
C29 C30 1.394(14) . ?
C29 H29 0.9500 . ?
C31 C32 1.494(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.515(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.507(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.525(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 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
C1 O1 C5 113.2(7) . . ?
C1 O2 C15 109.2(7) . . ?
C15 O3 C2 106.6(7) . . ?
C18 O4 C3 106.6(7) . . ?
C4 O5 C18 109.0(7) . . ?
C19 O6 C23 111.4(7) . . ?
C19 O7 C32 110.4(8) . . ?
C32 O8 C20 105.0(8) . . ?
C35 O9 C21 107.8(7) . . ?
C22 O10 C35 109.3(7) . . ?
C6 N1 C7 107.2(8) . . ?
C6 N1 H1A 126.4 . . ?
C7 N1 H1A 126.4 . . ?
C6 N2 C12 103.3(8) . . ?
C24 N3 C25 106.2(8) . . ?
C24 N3 H3A 126.9 . . ?
C25 N3 H3A 126.9 . . ?
C24 N4 C30 104.1(8) . . ?
O2 C1 O1 110.9(8) . . ?
O2 C1 C2 105.4(7) . . ?
O1 C1 C2 112.3(7) . . ?
O2 C1 H2 109.4 . . ?
O1 C1 H2 109.4 . . ?
C2 C1 H2 109.4 . . ?
O3 C2 C3 109.0(7) . . ?
O3 C2 C1 103.3(7) . . ?
C3 C2 C1 115.9(8) . . ?
O3 C2 H3 109.4 . . ?
C3 C2 H3 109.4 . . ?
C1 C2 H3 109.4 . . ?
O4 C3 C2 107.3(7) . . ?
O4 C3 C4 103.2(7) . . ?
C2 C3 C4 115.0(8) . . ?
O4 C3 H4 110.3 . . ?
C2 C3 H4 110.3 . . ?
C4 C3 H4 110.3 . . ?
O5 C4 C5 110.2(7) . . ?
O5 C4 C3 103.4(7) . . ?
C5 C4 C3 108.8(7) . . ?
O5 C4 H5 111.4 . . ?
C5 C4 H5 111.4 . . ?
C3 C4 H5 111.4 . . ?
O1 C5 C6 105.8(7) . . ?
O1 C5 C4 110.2(7) . . ?
C6 C5 C4 113.6(8) . . ?
O1 C5 H6 109.1 . . ?
C6 C5 H6 109.1 . . ?
C4 C5 H6 109.1 . . ?
N2 C6 N1 114.0(8) . . ?
N2 C6 C5 122.8(8) . . ?
N1 C6 C5 123.1(8) . . ?
C8 C7 N1 131.9(9) . . ?
C8 C7 C12 123.9(9) . . ?
N1 C7 C12 104.2(8) . . ?
C9 C8 C7 115.1(9) . . ?
C9 C8 H8 122.5 . . ?
C7 C8 H8 122.5 . . ?
F1 C9 C8 119.9(9) . . ?
F1 C9 C10 117.9(9) . . ?
C8 C9 C10 122.1(9) . . ?
C11 C10 F2 120.4(9) . . ?
C11 C10 C9 122.5(9) . . ?
F2 C10 C9 117.0(9) . . ?
C10 C11 C12 117.1(9) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
N2 C12 C7 111.2(8) . . ?
N2 C12 C11 129.3(9) . . ?
C7 C12 C11 119.2(9) . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 O2 105.9(7) . . ?
O3 C15 C13 111.8(8) . . ?
O2 C15 C13 110.6(8) . . ?
O3 C15 C14 109.2(8) . . ?
O2 C15 C14 107.7(8) . . ?
C13 C15 C14 111.4(9) . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C18 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 O5 104.0(7) . . ?
O4 C18 C17 111.8(9) . . ?
O5 C18 C17 112.1(8) . . ?
O4 C18 C16 107.4(8) . . ?
O5 C18 C16 108.2(8) . . ?
C17 C18 C16 112.7(9) . . ?
O7 C19 O6 110.2(8) . . ?
O7 C19 C20 104.0(8) . . ?
O6 C19 C20 113.8(8) . . ?
O7 C19 H19 109.5 . . ?
O6 C19 H19 109.5 . . ?
C20 C19 H19 109.5 . . ?
O8 C20 C21 107.1(8) . . ?
O8 C20 C19 104.7(8) . . ?
C21 C20 C19 114.2(9) . . ?
O8 C20 H20 110.2 . . ?
C21 C20 H20 110.2 . . ?
C19 C20 H20 110.2 . . ?
O9 C21 C20 108.5(8) . . ?
O9 C21 C22 103.0(8) . . ?
C20 C21 C22 114.2(9) . . ?
O9 C21 H21 110.3 . . ?
C20 C21 H21 110.3 . . ?
C22 C21 H21 110.3 . . ?
O10 C22 C23 110.9(8) . . ?
O10 C22 C21 104.2(7) . . ?
C23 C22 C21 110.5(8) . . ?
O10 C22 H22 110.3 . . ?
C23 C22 H22 110.3 . . ?
C21 C22 H22 110.3 . . ?
O6 C23 C24 106.2(8) . . ?
O6 C23 C22 110.3(8) . . ?
C24 C23 C22 114.2(8) . . ?
O6 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
N4 C24 N3 113.4(8) . . ?
N4 C24 C23 122.6(8) . . ?
N3 C24 C23 124.0(8) . . ?
N3 C25 C30 106.1(8) . . ?
N3 C25 C26 131.7(9) . . ?
C30 C25 C26 122.2(9) . . ?
C27 C26 C25 115.3(9) . . ?
C27 C26 H26 122.3 . . ?
C25 C26 H26 122.3 . . ?
C26 C27 F4 119.1(9) . . ?
C26 C27 C28 122.7(10) . . ?
F4 C27 C28 118.2(9) . . ?
F3 C28 C29 120.2(9) . . ?
F3 C28 C27 117.2(9) . . ?
C29 C28 C27 122.7(10) . . ?
C28 C29 C30 115.7(9) . . ?
C28 C29 H29 122.1 . . ?
C30 C29 H29 122.1 . . ?
C25 C30 C29 121.4(9) . . ?
C25 C30 N4 110.2(9) . . ?
C29 C30 N4 128.4(9) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 O7 104.6(8) . . ?
O8 C32 C31 110.8(9) . . ?
O7 C32 C31 110.3(9) . . ?
O8 C32 C33 107.9(9) . . ?
O7 C32 C33 107.9(9) . . ?
C31 C32 C33 114.8(10) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 O10 105.5(7) . . ?
O9 C35 C34 108.3(8) . . ?
O10 C35 C34 108.1(9) . . ?
O9 C35 C36 110.8(9) . . ?
O10 C35 C36 110.5(8) . . ?
C34 C35 C36 113.2(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl1 C37 Cl2 111.2(7) . . ?
Cl1 C37 H37A 109.4 . . ?
Cl2 C37 H37A 109.4 . . ?
Cl1 C37 H37B 109.4 . . ?
Cl2 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
Cl3 C38 Cl4 110.2(7) . . ?
Cl3 C38 H38A 109.6 . . ?
Cl4 C38 H38A 109.6 . . ?
Cl3 C38 H38B 109.6 . . ?
Cl4 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?

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
C15 O2 C1 O1 -119.3(8) . . . . ?
C15 O2 C1 C2 2.5(10) . . . . ?
C5 O1 C1 O2 79.1(9) . . . . ?
C5 O1 C1 C2 -38.6(10) . . . . ?
C15 O3 C2 C3 154.4(8) . . . . ?
C15 O3 C2 C1 30.6(9) . . . . ?
O2 C1 C2 O3 -20.1(9) . . . . ?
O1 C1 C2 O3 100.8(8) . . . . ?
O2 C1 C2 C3 -139.3(8) . . . . ?
O1 C1 C2 C3 -18.4(12) . . . . ?
C18 O4 C3 C2 151.2(8) . . . . ?
C18 O4 C3 C4 29.4(9) . . . . ?
O3 C2 C3 O4 171.5(7) . . . . ?
C1 C2 C3 O4 -72.5(10) . . . . ?
O3 C2 C3 C4 -74.3(10) . . . . ?
C1 C2 C3 C4 41.7(12) . . . . ?
C18 O5 C4 C5 -129.3(8) . . . . ?
C18 O5 C4 C3 -13.2(9) . . . . ?
O4 C3 C4 O5 -9.8(9) . . . . ?
C2 C3 C4 O5 -126.3(8) . . . . ?
O4 C3 C4 C5 107.3(8) . . . . ?
C2 C3 C4 C5 -9.2(11) . . . . ?
C1 O1 C5 C6 -163.0(7) . . . . ?
C1 O1 C5 C4 73.9(9) . . . . ?
O5 C4 C5 O1 67.7(9) . . . . ?
C3 C4 C5 O1 -45.0(10) . . . . ?
O5 C4 C5 C6 -50.7(10) . . . . ?
C3 C4 C5 C6 -163.4(8) . . . . ?
C12 N2 C6 N1 2.0(11) . . . . ?
C12 N2 C6 C5 -174.0(9) . . . . ?
C7 N1 C6 N2 -3.0(11) . . . . ?
C7 N1 C6 C5 172.9(9) . . . . ?
O1 C5 C6 N2 151.9(9) . . . . ?
C4 C5 C6 N2 -87.2(11) . . . . ?
O1 C5 C6 N1 -23.7(12) . . . . ?
C4 C5 C6 N1 97.3(11) . . . . ?
C6 N1 C7 C8 -177.6(10) . . . . ?
C6 N1 C7 C12 2.6(10) . . . . ?
N1 C7 C8 C9 176.9(10) . . . . ?
C12 C7 C8 C9 -3.2(14) . . . . ?
C7 C8 C9 F1 -179.6(9) . . . . ?
C7 C8 C9 C10 0.4(15) . . . . ?
F1 C9 C10 C11 -178.8(9) . . . . ?
C8 C9 C10 C11 1.2(16) . . . . ?
F1 C9 C10 F2 1.8(13) . . . . ?
C8 C9 C10 F2 -178.2(9) . . . . ?
F2 C10 C11 C12 179.3(8) . . . . ?
C9 C10 C11 C12 -0.1(14) . . . . ?
C6 N2 C12 C7 -0.2(11) . . . . ?
C6 N2 C12 C11 173.3(10) . . . . ?
C8 C7 C12 N2 178.6(9) . . . . ?
N1 C7 C12 N2 -1.5(11) . . . . ?
C8 C7 C12 C11 4.4(15) . . . . ?
N1 C7 C12 C11 -175.7(8) . . . . ?
C10 C11 C12 N2 -175.6(9) . . . . ?
C10 C11 C12 C7 -2.6(13) . . . . ?
C2 O3 C15 O2 -29.8(10) . . . . ?
C2 O3 C15 C13 -150.4(8) . . . . ?
C2 O3 C15 C14 85.9(9) . . . . ?
C1 O2 C15 O3 16.4(10) . . . . ?
C1 O2 C15 C13 137.7(8) . . . . ?
C1 O2 C15 C14 -100.3(9) . . . . ?
C3 O4 C18 O5 -38.3(9) . . . . ?
C3 O4 C18 C17 82.9(9) . . . . ?
C3 O4 C18 C16 -152.9(8) . . . . ?
C4 O5 C18 O4 31.7(9) . . . . ?
C4 O5 C18 C17 -89.3(10) . . . . ?
C4 O5 C18 C16 145.8(8) . . . . ?
C32 O7 C19 O6 -120.9(9) . . . . ?
C32 O7 C19 C20 1.5(11) . . . . ?
C23 O6 C19 O7 76.7(9) . . . . ?
C23 O6 C19 C20 -39.7(11) . . . . ?
C32 O8 C20 C21 154.6(8) . . . . ?
C32 O8 C20 C19 33.0(10) . . . . ?
O7 C19 C20 O8 -21.2(10) . . . . ?
O6 C19 C20 O8 98.7(10) . . . . ?
O7 C19 C20 C21 -138.0(9) . . . . ?
O6 C19 C20 C21 -18.1(13) . . . . ?
C35 O9 C21 C20 151.7(8) . . . . ?
C35 O9 C21 C22 30.3(10) . . . . ?
O8 C20 C21 O9 175.9(8) . . . . ?
C19 C20 C21 O9 -68.7(11) . . . . ?
O8 C20 C21 C22 -69.9(10) . . . . ?
C19 C20 C21 C22 45.5(12) . . . . ?
C35 O10 C22 C23 -121.0(8) . . . . ?
C35 O10 C22 C21 -2.0(10) . . . . ?
O9 C21 C22 O10 -17.0(9) . . . . ?
C20 C21 C22 O10 -134.4(9) . . . . ?
O9 C21 C22 C23 102.3(9) . . . . ?
C20 C21 C22 C23 -15.1(12) . . . . ?
C19 O6 C23 C24 -163.5(8) . . . . ?
C19 O6 C23 C22 72.2(10) . . . . ?
O10 C22 C23 O6 74.1(10) . . . . ?
C21 C22 C23 O6 -41.0(11) . . . . ?
O10 C22 C23 C24 -45.4(11) . . . . ?
C21 C22 C23 C24 -160.5(8) . . . . ?
C30 N4 C24 N3 0.6(11) . . . . ?
C30 N4 C24 C23 -179.1(9) . . . . ?
C25 N3 C24 N4 -0.7(11) . . . . ?
C25 N3 C24 C23 179.1(9) . . . . ?
O6 C23 C24 N4 162.4(9) . . . . ?
C22 C23 C24 N4 -75.8(12) . . . . ?
O6 C23 C24 N3 -17.3(12) . . . . ?
C22 C23 C24 N3 104.5(10) . . . . ?
C24 N3 C25 C30 0.4(10) . . . . ?
C24 N3 C25 C26 177.7(11) . . . . ?
N3 C25 C26 C27 -179.1(11) . . . . ?
C30 C25 C26 C27 -2.1(16) . . . . ?
C25 C26 C27 F4 179.6(10) . . . . ?
C25 C26 C27 C28 1.6(18) . . . . ?
C26 C27 C28 F3 -178.6(11) . . . . ?
F4 C27 C28 F3 3.4(18) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
F4 C27 C28 C29 -179.0(11) . . . . ?
F3 C28 C29 C30 178.1(10) . . . . ?
C27 C28 C29 C30 0.6(18) . . . . ?
N3 C25 C30 C29 179.5(9) . . . . ?
C26 C25 C30 C29 1.9(16) . . . . ?
N3 C25 C30 N4 0.0(11) . . . . ?
C26 C25 C30 N4 -177.6(9) . . . . ?
C28 C29 C30 C25 -1.0(16) . . . . ?
C28 C29 C30 N4 178.4(10) . . . . ?
C24 N4 C30 C25 -0.4(11) . . . . ?
C24 N4 C30 C29 -179.9(10) . . . . ?
C20 O8 C32 O7 -32.0(10) . . . . ?
C20 O8 C32 C31 86.9(11) . . . . ?
C20 O8 C32 C33 -146.7(9) . . . . ?
C19 O7 C32 O8 18.7(11) . . . . ?
C19 O7 C32 C31 -100.5(10) . . . . ?
C19 O7 C32 C33 133.5(9) . . . . ?
C21 O9 C35 O10 -32.4(9) . . . . ?
C21 O9 C35 C34 -148.1(9) . . . . ?
C21 O9 C35 C36 87.2(10) . . . . ?
C22 O10 C35 O9 20.6(10) . . . . ?
C22 O10 C35 C34 136.3(9) . . . . ?
C22 O10 C35 C36 -99.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A N4 0.88 2.22 2.982(11) 144.1 2_646 yes
N3 H3A N2 0.88 2.10 2.939(11) 158.8 2_756 yes
C1 H2 O9 1.00 2.41 3.356(12) 156.9 1_444 yes
C3 H4 F1 1.00 2.61 3.411(11) 137.0 2_645 yes
C5 H6 O3 1.00 2.54 3.039(10) 110.6 . yes
C8 H8 O10 0.95 2.46 3.349(12) 155.1 2_646 yes
C11 H11 Cl4 0.95 2.88 3.758(11) 155.0 1_655 yes
C29 H29 O1 0.95 2.54 3.405(12) 150.6 2_656 yes
C33 H33A Cl4 0.98 2.89 3.823(14) 158.7 2_657 yes
C37 H37B F1 0.99 2.54 3.248(14) 128.1 . yes
C38 H38B F1 0.99 2.59 3.362(14) 135.1 . yes

_refine_diff_density_max         1.299
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_UKGALH_0ma
_database_code_depnum_ccdc_archive 'CCDC 2296171'
loop_
_audit_author_name
_audit_author_address
'Sammer Yousuf'
;University of Karachi
Pakistan
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N4 O10'
_chemical_formula_sum            'C36 H44 N4 O10'
_chemical_formula_weight         692.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.9303(7)
_cell_length_b                   17.9109(12)
_cell_length_c                   10.1057(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.298(4)
_cell_angle_gamma                90
_cell_volume                     1792.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9413
_cell_measurement_theta_min      4.94
_cell_measurement_theta_max      68.14

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41507
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.387
_diffrn_reflns_theta_max         68.288
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6527
_reflns_number_gt                5930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.996

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0378P)²+0.5803P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.27(19)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6527
_refine_ls_number_parameters     464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.7756(2) 0.59206(12) 0.3539(2) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.5439(2) 0.61053(12) 0.34444(19) 0.0227(5) Uani 1 1 d . . . . .
O3 O 0.7987(2) 0.67615(12) 0.5215(2) 0.0229(5) Uani 1 1 d . . . . .
O4 O 0.5078(2) 0.78342(12) 0.3994(2) 0.0224(5) Uani 1 1 d . . . . .
O5 O 0.3580(2) 0.70557(12) 0.4851(2) 0.0241(5) Uani 1 1 d . . . . .
O6 O 0.3339(2) 0.28395(11) 0.9515(2) 0.0215(5) Uani 1 1 d . . . . .
O7 O 0.4212(2) 0.40033(11) 0.90450(19) 0.0195(4) Uani 1 1 d . . . . .
O8 O 0.6328(2) 0.49940(11) 1.0219(2) 0.0234(5) Uani 1 1 d . . . . .
O9 O 0.7310(2) 0.38843(11) 0.9819(2) 0.0214(5) Uani 1 1 d . . . . .
O10 O 0.4750(2) 0.28349(11) 1.13906(19) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.3278(3) 0.52677(14) 0.3768(2) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.333968 0.543322 0.295449 0.024 Uiso 1 1 calc R U . . .
N2 N 0.3731(3) 0.51433(14) 0.5959(2) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.2868(3) 0.55029(14) 1.0876(2) 0.0198(5) Uani 1 1 d . . . . .
N4 N 0.3353(3) 0.54148(14) 0.8761(3) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.9924(4) 0.6528(2) 0.3937(4) 0.0354(8) Uani 1 1 d . . . . .
H1A H 1.056456 0.672394 0.463634 0.053 Uiso 1 1 calc R U . . .
H1B H 0.962807 0.693330 0.333124 0.053 Uiso 1 1 calc R U . . .
H1C H 1.036334 0.613827 0.344194 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8710(3) 0.62009(17) 0.4556(3) 0.0239(7) Uani 1 1 d . . . . .
C3 C 0.6698(3) 0.64426(18) 0.3274(3) 0.0238(7) Uani 1 1 d . . . . .
H3 H 0.671277 0.662589 0.234077 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5177(3) 0.60306(16) 0.4811(3) 0.0198(6) Uani 1 1 d . . . . .
H4 H 0.599899 0.582185 0.531074 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4045(3) 0.54816(16) 0.4868(3) 0.0185(6) Uani 1 1 d . . . . .
C6 C 0.2381(3) 0.47393(16) 0.4171(3) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.1382(3) 0.43215(18) 0.3468(3) 0.0267(7) Uani 1 1 d . . . . .
H7 H 0.120450 0.437360 0.253603 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0662(3) 0.38267(18) 0.4197(4) 0.0287(7) Uani 1 1 d . . . . .
H8 H -0.002740 0.353096 0.375591 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9093(4) 0.55874(19) 0.5528(4) 0.0312(8) Uani 1 1 d . . . . .
H9A H 0.964931 0.579335 0.628255 0.047 Uiso 1 1 calc R U . . .
H9B H 0.960490 0.520330 0.509092 0.047 Uiso 1 1 calc R U . . .
H9C H 0.827325 0.536544 0.584287 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4874(3) 0.68006(16) 0.5383(3) 0.0210(7) Uani 1 1 d . . . . .
H10 H 0.490607 0.677836 0.637313 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5879(3) 0.73949(16) 0.4931(3) 0.0198(6) Uani 1 1 d . . . . .
H11 H 0.621796 0.771001 0.570216 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7050(3) 0.70869(17) 0.4234(3) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.749838 0.749773 0.376140 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3728(3) 0.78026(18) 0.4380(3) 0.0232(7) Uani 1 1 d . . . . .
C14 C 0.2786(4) 0.7919(2) 0.3178(3) 0.0306(8) Uani 1 1 d . . . . .
H14A H 0.185199 0.788228 0.342194 0.046 Uiso 1 1 calc R U . . .
H14B H 0.294943 0.753646 0.251499 0.046 Uiso 1 1 calc R U . . .
H14C H 0.293857 0.841461 0.280625 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3527(4) 0.8364(2) 0.5480(4) 0.0343(8) Uani 1 1 d . . . . .
H15A H 0.259721 0.833118 0.573931 0.051 Uiso 1 1 calc R U . . .
H15B H 0.369713 0.886935 0.515973 0.051 Uiso 1 1 calc R U . . .
H15C H 0.415610 0.825297 0.624809 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2665(3) 0.46668(17) 0.5541(3) 0.0200(6) Uani 1 1 d . . . . .
C17 C 0.1932(3) 0.41656(17) 0.6263(3) 0.0257(7) Uani 1 1 d . . . . .
H17 H 0.211187 0.410901 0.719383 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0932(3) 0.37542(17) 0.5569(4) 0.0287(7) Uani 1 1 d . . . . .
H18 H 0.041335 0.341236 0.603901 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2422(3) 0.25306(19) 1.1570(3) 0.0274(7) Uani 1 1 d . . . . .
H19A H 0.259898 0.226266 1.241039 0.041 Uiso 1 1 calc R U . . .
H19B H 0.162015 0.232020 1.108234 0.041 Uiso 1 1 calc R U . . .
H19C H 0.226840 0.306021 1.174985 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3619(3) 0.24520(17) 1.0751(3) 0.0204(6) Uani 1 1 d . . . . .
C21 C 0.4514(3) 0.32359(15) 0.9192(3) 0.0196(6) Uani 1 1 d . . . . .
H21 H 0.483453 0.303640 0.834689 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4171(3) 0.43837(16) 1.0282(3) 0.0194(6) Uani 1 1 d . . . . .
H22 H 0.361903 0.408306 1.087596 0.023 Uiso 1 1 calc R U . . .
C23 C 0.3472(3) 0.51115(16) 0.9987(3) 0.0182(6) Uani 1 1 d . . . . .
C24 C 0.2307(3) 0.61069(16) 1.0168(3) 0.0193(6) Uani 1 1 d . . . . .
C25 C 0.1518(3) 0.66954(17) 1.0584(3) 0.0251(7) Uani 1 1 d . . . . .
H25 H 0.128915 0.673077 1.147806 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1081(3) 0.72243(17) 0.9654(3) 0.0263(7) Uani 1 1 d . . . . .
H26 H 0.056543 0.763716 0.992120 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3956(4) 0.16460(18) 1.0481(3) 0.0274(7) Uani 1 1 d . . . . .
H27A H 0.416590 0.138551 1.132426 0.041 Uiso 1 1 calc R U . . .
H27B H 0.474030 0.162420 0.994811 0.041 Uiso 1 1 calc R U . . .
H27C H 0.318202 0.140583 0.999601 0.041 Uiso 1 1 calc R U . . .
C28 C 0.5560(3) 0.30639(16) 1.0345(3) 0.0197(6) Uani 1 1 d . . . . .
H28 H 0.615633 0.264419 1.009932 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6406(3) 0.37263(16) 1.0819(3) 0.0190(6) Uani 1 1 d . . . . .
H29 H 0.692410 0.360844 1.168068 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5597(3) 0.44611(16) 1.0937(3) 0.0192(6) Uani 1 1 d . . . . .
H30 H 0.557431 0.461329 1.188665 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1380(3) 0.71654(17) 0.8330(3) 0.0266(7) Uani 1 1 d . . . . .
H31 H 0.104774 0.753483 0.771489 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2148(3) 0.65839(17) 0.7888(3) 0.0238(7) Uani 1 1 d . . . . .
H32 H 0.235350 0.654462 0.698739 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2603(3) 0.60586(16) 0.8838(3) 0.0185(6) Uani 1 1 d . . . . .
C34 C 0.7561(3) 0.46698(17) 0.9854(3) 0.0227(7) Uani 1 1 d . . . . .
C35 C 0.8711(4) 0.4854(2) 1.0874(4) 0.0321(8) Uani 1 1 d . . . . .
H35A H 0.953641 0.460543 1.063241 0.048 Uiso 1 1 calc R U . . .
H35B H 0.848481 0.468052 1.175006 0.048 Uiso 1 1 calc R U . . .
H35C H 0.885398 0.539540 1.089887 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7821(4) 0.49131(18) 0.8476(3) 0.0324(8) Uani 1 1 d . . . . .
H36A H 0.858052 0.462863 0.816841 0.049 Uiso 1 1 calc R U . . .
H36B H 0.803839 0.544678 0.847902 0.049 Uiso 1 1 calc R U . . .
H36C H 0.701304 0.482275 0.787904 0.049 Uiso 1 1 calc R U . . .
H4A H 0.366(3) 0.5238(19) 0.810(3) 0.015(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.417(4) . ?
O1 C2 1.435(4) . ?
O2 C3 1.410(4) . ?
O2 C4 1.431(3) . ?
O3 C2 1.428(4) . ?
O3 C12 1.432(4) . ?
O4 C13 1.425(4) . ?
O4 C11 1.426(4) . ?
O5 C10 1.429(4) . ?
O5 C13 1.431(4) . ?
O6 C21 1.424(4) . ?
O6 C20 1.438(3) . ?
O7 C21 1.412(3) . ?
O7 C22 1.427(3) . ?
O8 C34 1.428(4) . ?
O8 C30 1.429(4) . ?
O9 C34 1.429(4) . ?
O9 C29 1.430(3) . ?
O10 C20 1.429(4) . ?
O10 C28 1.435(4) . ?
N1 C5 1.355(4) . ?
N1 C6 1.382(4) . ?
N1 H1 0.8800 . ?
N2 C5 1.316(4) . ?
N2 C16 1.400(4) . ?
N3 C23 1.318(4) . ?
N3 C24 1.390(4) . ?
N4 C23 1.350(4) . ?
N4 C33 1.378(4) . ?
N4 H4A 0.82(4) . ?
C1 C2 1.517(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C9 1.503(5) . ?
C3 C12 1.531(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.498(4) . ?
C4 C10 1.534(4) . ?
C4 H4 1.0000 . ?
C6 C7 1.393(4) . ?
C6 C16 1.398(4) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C18 1.399(5) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.551(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.508(4) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?
C13 C14 1.491(4) . ?
C13 C15 1.523(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.395(4) . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.505(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C27 1.511(4) . ?
C21 C28 1.533(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.496(4) . ?
C22 C30 1.524(4) . ?
C22 H22 1.0000 . ?
C24 C25 1.397(4) . ?
C24 C33 1.400(4) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C31 1.396(5) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.511(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.551(4) . ?
C29 H29 1.0000 . ?
C30 H30 1.0000 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C34 C36 1.500(4) . ?
C34 C35 1.516(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C3 O1 C2 110.2(2) . . ?
C3 O2 C4 112.6(2) . . ?
C2 O3 C12 106.6(2) . . ?
C13 O4 C11 106.6(2) . . ?
C10 O5 C13 108.2(2) . . ?
C21 O6 C20 109.3(2) . . ?
C21 O7 C22 113.1(2) . . ?
C34 O8 C30 109.7(2) . . ?
C34 O9 C29 107.1(2) . . ?
C20 O10 C28 105.6(2) . . ?
C5 N1 C6 106.7(2) . . ?
C5 N1 H1 126.7 . . ?
C6 N1 H1 126.7 . . ?
C5 N2 C16 104.4(2) . . ?
C23 N3 C24 104.4(2) . . ?
C23 N4 C33 107.2(3) . . ?
C23 N4 H4A 126(2) . . ?
C33 N4 H4A 127(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 O1 104.6(2) . . ?
O3 C2 C9 108.7(3) . . ?
O1 C2 C9 109.4(3) . . ?
O3 C2 C1 111.3(3) . . ?
O1 C2 C1 110.0(3) . . ?
C9 C2 C1 112.5(3) . . ?
O2 C3 O1 110.2(2) . . ?
O2 C3 C12 114.1(2) . . ?
O1 C3 C12 104.3(2) . . ?
O2 C3 H3 109.4 . . ?
O1 C3 H3 109.4 . . ?
C12 C3 H3 109.4 . . ?
O2 C4 C5 106.9(2) . . ?
O2 C4 C10 109.5(2) . . ?
C5 C4 C10 114.0(2) . . ?
O2 C4 H4 108.8 . . ?
C5 C4 H4 108.8 . . ?
C10 C4 H4 108.8 . . ?
N2 C5 N1 113.8(3) . . ?
N2 C5 C4 124.1(3) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C6 C7 131.9(3) . . ?
N1 C6 C16 105.6(2) . . ?
C7 C6 C16 122.5(3) . . ?
C8 C7 C6 116.7(3) . . ?
C8 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C7 C8 C18 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C18 C8 H8 119.4 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C4 110.0(2) . . ?
O5 C10 C11 104.5(2) . . ?
C4 C10 C11 111.0(2) . . ?
O5 C10 H10 110.4 . . ?
C4 C10 H10 110.4 . . ?
C11 C10 H10 110.4 . . ?
O4 C11 C12 107.7(2) . . ?
O4 C11 C10 103.6(2) . . ?
C12 C11 C10 115.0(2) . . ?
O4 C11 H11 110.1 . . ?
C12 C11 H11 110.1 . . ?
C10 C11 H11 110.1 . . ?
O3 C12 C11 108.0(2) . . ?
O3 C12 C3 103.7(2) . . ?
C11 C12 C3 115.1(3) . . ?
O3 C12 H12 109.9 . . ?
C11 C12 H12 109.9 . . ?
C3 C12 H12 109.9 . . ?
O4 C13 O5 104.5(2) . . ?
O4 C13 C14 108.5(3) . . ?
O5 C13 C14 109.2(3) . . ?
O4 C13 C15 110.5(3) . . ?
O5 C13 C15 110.6(3) . . ?
C14 C13 C15 113.2(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 120.2(3) . . ?
C17 C16 N2 130.3(3) . . ?
C6 C16 N2 109.5(3) . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 C8 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C8 C18 H18 119.0 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 O6 104.8(2) . . ?
O10 C20 C19 109.4(2) . . ?
O6 C20 C19 108.9(2) . . ?
O10 C20 C27 111.3(3) . . ?
O6 C20 C27 109.6(2) . . ?
C19 C20 C27 112.6(3) . . ?
O7 C21 O6 109.8(2) . . ?
O7 C21 C28 113.7(2) . . ?
O6 C21 C28 104.2(2) . . ?
O7 C21 H21 109.7 . . ?
O6 C21 H21 109.7 . . ?
C28 C21 H21 109.7 . . ?
O7 C22 C23 106.6(2) . . ?
O7 C22 C30 109.7(2) . . ?
C23 C22 C30 114.2(2) . . ?
O7 C22 H22 108.8 . . ?
C23 C22 H22 108.8 . . ?
C30 C22 H22 108.8 . . ?
N3 C23 N4 113.5(3) . . ?
N3 C23 C22 123.8(3) . . ?
N4 C23 C22 122.7(3) . . ?
N3 C24 C25 130.1(3) . . ?
N3 C24 C33 109.9(3) . . ?
C25 C24 C33 119.9(3) . . ?
C26 C25 C24 117.9(3) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
C25 C26 C31 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C31 C26 H26 119.3 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 C29 108.7(2) . . ?
O10 C28 C21 103.4(2) . . ?
C29 C28 C21 114.4(2) . . ?
O10 C28 H28 110.1 . . ?
C29 C28 H28 110.1 . . ?
C21 C28 H28 110.1 . . ?
O9 C29 C28 107.2(2) . . ?
O9 C29 C30 104.0(2) . . ?
C28 C29 C30 114.3(2) . . ?
O9 C29 H29 110.4 . . ?
C28 C29 H29 110.4 . . ?
C30 C29 H29 110.4 . . ?
O8 C30 C22 109.3(2) . . ?
O8 C30 C29 104.0(2) . . ?
C22 C30 C29 111.1(2) . . ?
O8 C30 H30 110.7 . . ?
C22 C30 H30 110.7 . . ?
C29 C30 H30 110.7 . . ?
C32 C31 C26 121.9(3) . . ?
C32 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C31 C32 C33 116.3(3) . . ?
C31 C32 H32 121.9 . . ?
C33 C32 H32 121.9 . . ?
N4 C33 C32 132.4(3) . . ?
N4 C33 C24 105.0(2) . . ?
C32 C33 C24 122.6(3) . . ?
O8 C34 O9 104.8(2) . . ?
O8 C34 C36 109.4(3) . . ?
O9 C34 C36 107.7(3) . . ?
O8 C34 C35 110.6(3) . . ?
O9 C34 C35 110.6(3) . . ?
C36 C34 C35 113.2(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C12 O3 C2 O1 -32.1(3) . . . . ?
C12 O3 C2 C9 -148.9(3) . . . . ?
C12 O3 C2 C1 86.7(3) . . . . ?
C3 O1 C2 O3 19.8(3) . . . . ?
C3 O1 C2 C9 136.2(3) . . . . ?
C3 O1 C2 C1 -99.8(3) . . . . ?
C4 O2 C3 O1 77.3(3) . . . . ?
C4 O2 C3 C12 -39.7(3) . . . . ?
C2 O1 C3 O2 -123.5(3) . . . . ?
C2 O1 C3 C12 -0.7(3) . . . . ?
C3 O2 C4 C5 -163.9(2) . . . . ?
C3 O2 C4 C10 72.1(3) . . . . ?
C16 N2 C5 N1 -0.1(3) . . . . ?
C16 N2 C5 C4 -177.7(3) . . . . ?
C6 N1 C5 N2 -0.2(3) . . . . ?
C6 N1 C5 C4 177.5(3) . . . . ?
O2 C4 C5 N2 163.8(3) . . . . ?
C10 C4 C5 N2 -75.1(4) . . . . ?
O2 C4 C5 N1 -13.7(4) . . . . ?
C10 C4 C5 N1 107.5(3) . . . . ?
C5 N1 C6 C7 -178.6(3) . . . . ?
C5 N1 C6 C16 0.4(3) . . . . ?
N1 C6 C7 C8 179.3(3) . . . . ?
C16 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C18 0.0(5) . . . . ?
C13 O5 C10 C4 -130.5(2) . . . . ?
C13 O5 C10 C11 -11.4(3) . . . . ?
O2 C4 C10 O5 71.4(3) . . . . ?
C5 C4 C10 O5 -48.3(3) . . . . ?
O2 C4 C10 C11 -43.7(3) . . . . ?
C5 C4 C10 C11 -163.5(2) . . . . ?
C13 O4 C11 C12 151.2(2) . . . . ?
C13 O4 C11 C10 29.1(3) . . . . ?
O5 C10 C11 O4 -10.7(3) . . . . ?
C4 C10 C11 O4 107.8(3) . . . . ?
O5 C10 C11 C12 -127.8(3) . . . . ?
C4 C10 C11 C12 -9.4(3) . . . . ?
C2 O3 C12 C11 153.9(2) . . . . ?
C2 O3 C12 C3 31.3(3) . . . . ?
O4 C11 C12 O3 169.6(2) . . . . ?
C10 C11 C12 O3 -75.6(3) . . . . ?
O4 C11 C12 C3 -75.0(3) . . . . ?
C10 C11 C12 C3 39.8(4) . . . . ?
O2 C3 C12 O3 101.7(3) . . . . ?
O1 C3 C12 O3 -18.6(3) . . . . ?
O2 C3 C12 C11 -16.1(4) . . . . ?
O1 C3 C12 C11 -136.4(3) . . . . ?
C11 O4 C13 O5 -36.9(3) . . . . ?
C11 O4 C13 C14 -153.2(3) . . . . ?
C11 O4 C13 C15 82.1(3) . . . . ?
C10 O5 C13 O4 29.6(3) . . . . ?
C10 O5 C13 C14 145.5(3) . . . . ?
C10 O5 C13 C15 -89.4(3) . . . . ?
N1 C6 C16 C17 -179.6(3) . . . . ?
C7 C6 C16 C17 -0.5(5) . . . . ?
N1 C6 C16 N2 -0.4(3) . . . . ?
C7 C6 C16 N2 178.7(3) . . . . ?
C5 N2 C16 C17 179.4(3) . . . . ?
C5 N2 C16 C6 0.3(3) . . . . ?
C6 C16 C17 C18 -0.1(4) . . . . ?
N2 C16 C17 C18 -179.0(3) . . . . ?
C16 C17 C18 C8 0.5(5) . . . . ?
C7 C8 C18 C17 -0.5(5) . . . . ?
C28 O10 C20 O6 -34.9(3) . . . . ?
C28 O10 C20 C19 -151.5(2) . . . . ?
C28 O10 C20 C27 83.5(3) . . . . ?
C21 O6 C20 O10 21.3(3) . . . . ?
C21 O6 C20 C19 138.3(2) . . . . ?
C21 O6 C20 C27 -98.2(3) . . . . ?
C22 O7 C21 O6 78.5(3) . . . . ?
C22 O7 C21 C28 -37.8(3) . . . . ?
C20 O6 C21 O7 -122.4(2) . . . . ?
C20 O6 C21 C28 -0.2(3) . . . . ?
C21 O7 C22 C23 -164.3(2) . . . . ?
C21 O7 C22 C30 71.6(3) . . . . ?
C24 N3 C23 N4 0.3(3) . . . . ?
C24 N3 C23 C22 -177.1(3) . . . . ?
C33 N4 C23 N3 -0.4(4) . . . . ?
C33 N4 C23 C22 177.1(3) . . . . ?
O7 C22 C23 N3 157.6(3) . . . . ?
C30 C22 C23 N3 -81.2(4) . . . . ?
O7 C22 C23 N4 -19.6(4) . . . . ?
C30 C22 C23 N4 101.6(3) . . . . ?
C23 N3 C24 C25 178.0(3) . . . . ?
C23 N3 C24 C33 -0.2(3) . . . . ?
N3 C24 C25 C26 -179.5(3) . . . . ?
C33 C24 C25 C26 -1.5(4) . . . . ?
C24 C25 C26 C31 1.8(5) . . . . ?
C20 O10 C28 C29 156.1(2) . . . . ?
C20 O10 C28 C21 34.2(3) . . . . ?
O7 C21 C28 O10 98.8(3) . . . . ?
O6 C21 C28 O10 -20.7(3) . . . . ?
O7 C21 C28 C29 -19.2(4) . . . . ?
O6 C21 C28 C29 -138.7(2) . . . . ?
C34 O9 C29 C28 149.4(2) . . . . ?
C34 O9 C29 C30 28.0(3) . . . . ?
O10 C28 C29 O9 173.3(2) . . . . ?
C21 C28 C29 O9 -71.7(3) . . . . ?
O10 C28 C29 C30 -72.0(3) . . . . ?
C21 C28 C29 C30 43.0(3) . . . . ?
C34 O8 C30 C22 -126.3(3) . . . . ?
C34 O8 C30 C29 -7.6(3) . . . . ?
O7 C22 C30 O8 71.2(3) . . . . ?
C23 C22 C30 O8 -48.3(3) . . . . ?
O7 C22 C30 C29 -43.0(3) . . . . ?
C23 C22 C30 C29 -162.5(2) . . . . ?
O9 C29 C30 O8 -12.4(3) . . . . ?
C28 C29 C30 O8 -128.9(2) . . . . ?
O9 C29 C30 C22 105.1(3) . . . . ?
C28 C29 C30 C22 -11.4(3) . . . . ?
C25 C26 C31 C32 -1.2(5) . . . . ?
C26 C31 C32 C33 0.2(5) . . . . ?
C23 N4 C33 C32 -178.5(3) . . . . ?
C23 N4 C33 C24 0.2(3) . . . . ?
C31 C32 C33 N4 178.8(3) . . . . ?
C31 C32 C33 C24 0.2(5) . . . . ?
N3 C24 C33 N4 0.0(3) . . . . ?
C25 C24 C33 N4 -178.4(3) . . . . ?
N3 C24 C33 C32 178.9(3) . . . . ?
C25 C24 C33 C32 0.5(5) . . . . ?
C30 O8 C34 O9 24.9(3) . . . . ?
C30 O8 C34 C36 140.2(3) . . . . ?
C30 O8 C34 C35 -94.4(3) . . . . ?
C29 O9 C34 O8 -33.1(3) . . . . ?
C29 O9 C34 C36 -149.6(3) . . . . ?
C29 O9 C34 C35 86.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N3 0.88 2.12 2.950(3) 156.8 1_554 yes
N4 H4A N2 0.82(4) 2.18(4) 2.925(4) 152(3) . yes
C15 H15C O10 0.98 2.65 3.608(4) 164.4 2_657 yes
C21 H21 O4 1.00 2.40 3.354(4) 158.9 2_646 yes
C22 H22 O10 1.00 2.54 3.031(4) 110.1 . yes

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_UK12A2_0m
_database_code_depnum_ccdc_archive 'CCDC 2296464'
loop_
_audit_author_name
_audit_author_address
'Sammer Yousuf'
;University of Karachi
Pakistan
;
_audit_update_record             
;
2023-09-21 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_UK12A2_0m           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: because crystal quality was not good enough 
;
_vrf_PLAT602_UK12A2_0m           
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........ ! Check 
RESPONSE: solvent molecule was observed as disodered, and cannot be modeled 
perfectly that'swhy SQUEEZED.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H56 Br4 N4 O10'
_chemical_formula_sum            'C48 H56 Br4 N4 O10'
_chemical_formula_weight         1168.60

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   15.5001(5)
_cell_length_b                   18.3458(6)
_cell_length_c                   19.5228(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5551.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      68.37

_exptl_crystal_description       PLATE
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.983
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93810
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.1951
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.306
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10156
_reflns_number_gt                8722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0400P)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_abs_structure_details 
;
 Flack x determined using 3034 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(15)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         10156
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.09290(6) 0.31277(5) 0.83964(5) 0.0303(2) Uani 1 1 d . . . . .
Br2 Br 0.12805(6) 0.13907(5) 0.79677(4) 0.0259(2) Uani 1 1 d . . . . .
Br3 Br 0.66320(6) 0.51154(5) 1.05320(4) 0.0249(2) Uani 1 1 d . . . . .
Br4 Br 0.58347(6) 0.34717(5) 1.01139(4) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.5944(3) 0.2602(3) 0.6772(2) 0.0139(11) Uani 1 1 d . . . . .
O2 O 0.7188(4) 0.2871(3) 0.7379(3) 0.0209(13) Uani 1 1 d . . . . .
O3 O 0.7300(3) 0.3917(3) 0.6765(3) 0.0168(12) Uani 1 1 d . . . . .
O4 O 0.6221(4) 0.3110(3) 0.5313(3) 0.0260(13) Uani 1 1 d . . . . .
O5 O 0.4906(3) 0.3426(3) 0.5724(3) 0.0270(14) Uani 1 1 d . . . . .
O6 O 0.5454(3) 0.5496(3) 0.5677(3) 0.0188(12) Uani 1 1 d . . . . .
O7 O 0.4509(3) 0.5251(3) 0.6563(2) 0.0162(12) Uani 1 1 d . . . . .
O9 O 0.4928(3) 0.6660(3) 0.5696(2) 0.0151(12) Uani 1 1 d . . . . .
O10 O 0.3136(4) 0.6018(3) 0.7301(3) 0.0282(14) Uani 1 1 d . . . . .
O11 O 0.2823(3) 0.5960(3) 0.6164(3) 0.0230(13) Uani 1 1 d . . . . .
N1 N 0.4070(4) 0.3574(3) 0.7346(3) 0.0142(13) Uani 1 1 d . . . . .
N2 N 0.4280(4) 0.2409(3) 0.7045(3) 0.0137(13) Uani 1 1 d . . . . .
H2 H 0.454225 0.201938 0.688402 0.016 Uiso 1 1 calc R U . . .
N3 N 0.5245(4) 0.5965(3) 0.8163(3) 0.0145(14) Uani 1 1 d . . . . .
N8 N 0.4727(4) 0.4870(4) 0.7874(3) 0.0162(14) Uani 1 1 d . . . . .
H8 H 0.446664 0.453308 0.762912 0.019 Uiso 1 1 calc R U . . .
C1 C 0.1948(5) 0.2851(4) 0.7935(4) 0.0173(17) Uani 1 1 d . . . . .
C2 C 0.2568(5) 0.3383(4) 0.7816(4) 0.0144(16) Uani 1 1 d . . . . .
H2A H 0.247405 0.387588 0.794401 0.017 Uiso 1 1 calc R U . . .
C3 C 0.3326(5) 0.3167(4) 0.7506(3) 0.0123(15) Uani 1 1 d . . . . .
C4 C 0.4603(4) 0.3089(4) 0.7077(4) 0.0107(15) Uani 1 1 d . . . . .
C5 C 0.5499(4) 0.3270(4) 0.6855(4) 0.0103(15) Uani 1 1 d . . . . .
H5 H 0.578635 0.355689 0.722659 0.012 Uiso 1 1 calc R U . . .
C6 C 0.6851(5) 0.2703(4) 0.6722(4) 0.0162(17) Uani 1 1 d . . . . .
H6 H 0.712746 0.224925 0.654280 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7638(5) 0.3549(5) 0.7349(4) 0.0203(18) Uani 1 1 d . . . . .
C8 C 0.8613(5) 0.3425(5) 0.7285(4) 0.0236(19) Uani 1 1 d . . . . .
H8A H 0.880812 0.310752 0.766513 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.873410 0.316832 0.684952 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9118(6) 0.4128(5) 0.7303(4) 0.027(2) Uani 1 1 d . . . . .
H9A H 0.897746 0.442244 0.689243 0.032 Uiso 1 1 calc R U . . .
H9B H 0.974299 0.401924 0.729371 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8903(5) 0.4560(5) 0.7943(4) 0.030(2) Uani 1 1 d . . . . .
H10A H 0.920642 0.503426 0.792695 0.036 Uiso 1 1 calc R U . . .
H10B H 0.911349 0.429066 0.834975 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2088(5) 0.2127(4) 0.7746(4) 0.0146(17) Uani 1 1 d . . . . .
C12 C 0.3457(5) 0.2440(4) 0.7315(4) 0.0128(16) Uani 1 1 d . . . . .
C13 C 0.2841(5) 0.1905(5) 0.7428(4) 0.0161(17) Uani 1 1 d . . . . .
H13 H 0.293061 0.141287 0.729326 0.019 Uiso 1 1 calc R U . . .
C14 C 0.5521(5) 0.3715(4) 0.6193(4) 0.0173(17) Uani 1 1 d . . . . .
H14 H 0.539516 0.423955 0.628996 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6393(5) 0.3637(5) 0.5826(4) 0.0216(18) Uani 1 1 d . . . . .
H15 H 0.656388 0.411002 0.561118 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7109(5) 0.3355(4) 0.6275(4) 0.0173(18) Uani 1 1 d . . . . .
H16 H 0.763143 0.323712 0.599545 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7430(5) 0.3979(5) 0.7990(4) 0.0238(19) Uani 1 1 d . . . . .
H17A H 0.757370 0.368234 0.839777 0.029 Uiso 1 1 calc R U . . .
H17B H 0.680420 0.408499 0.800202 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7933(6) 0.4692(5) 0.8015(5) 0.035(2) Uani 1 1 d . . . . .
H18A H 0.781663 0.494166 0.845475 0.042 Uiso 1 1 calc R U . . .
H18B H 0.773518 0.501497 0.763971 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5340(5) 0.3180(5) 0.5123(4) 0.0258(19) Uani 1 1 d . . . . .
C20 C 0.4985(6) 0.2437(5) 0.4925(5) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.514509 0.207811 0.528184 0.039 Uiso 1 1 calc R U . . .
H20B H 0.434731 0.246274 0.490768 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5320(7) 0.2177(7) 0.4238(6) 0.058(4) Uani 1 1 d . . . . .
H21A H 0.501534 0.172398 0.410644 0.069 Uiso 1 1 calc R U . . .
H21B H 0.594249 0.206316 0.427833 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5189(9) 0.2752(7) 0.3682(6) 0.065(4) Uani 1 1 d . . . . .
H22A H 0.544900 0.258019 0.324758 0.078 Uiso 1 1 calc R U . . .
H22B H 0.456412 0.282657 0.360373 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5598(8) 0.3462(7) 0.3888(5) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.622759 0.339176 0.394059 0.064 Uiso 1 1 calc R U . . .
H23B H 0.550264 0.382751 0.352330 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5230(7) 0.3739(5) 0.4547(4) 0.035(2) Uani 1 1 d . . . . .
H24A H 0.460862 0.384658 0.448477 0.042 Uiso 1 1 calc R U . . .
H24B H 0.552347 0.419821 0.467614 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6814(5) 0.7258(5) 0.4782(4) 0.0242(19) Uani 1 1 d . . . . .
H29A H 0.729298 0.693255 0.464429 0.029 Uiso 1 1 calc R U . . .
H29B H 0.695482 0.775764 0.462782 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5977(5) 0.7005(4) 0.4435(4) 0.0184(17) Uani 1 1 d . . . . .
H30A H 0.550900 0.735489 0.453983 0.022 Uiso 1 1 calc R U . . .
H30B H 0.605990 0.699683 0.393244 0.022 Uiso 1 1 calc R U . . .
C31 C 0.5718(5) 0.6250(4) 0.4680(3) 0.0158(17) Uani 1 1 d . . . . .
H31A H 0.615547 0.589045 0.452976 0.019 Uiso 1 1 calc R U . . .
H31B H 0.515875 0.611309 0.447180 0.019 Uiso 1 1 calc R U . . .
C32 C 0.5638(5) 0.6226(4) 0.5463(4) 0.0183(17) Uani 1 1 d . . . . .
C33 C 0.4575(5) 0.5440(4) 0.5861(4) 0.0171(17) Uani 1 1 d . . . . .
H33 H 0.429085 0.505616 0.557606 0.021 Uiso 1 1 calc R U . . .
C34 C 0.4628(5) 0.5863(4) 0.6996(4) 0.0142(16) Uani 1 1 d . . . . .
H34 H 0.513630 0.614420 0.682261 0.017 Uiso 1 1 calc R U . . .
C35 C 0.4848(5) 0.5577(4) 0.7702(4) 0.0140(16) Uani 1 1 d . . . . .
C36 C 0.5411(5) 0.5478(4) 0.8691(4) 0.0136(16) Uani 1 1 d . . . . .
C37 C 0.5859(5) 0.5569(4) 0.9304(4) 0.0167(16) Uani 1 1 d . . . . .
H37 H 0.607138 0.603533 0.943315 0.020 Uiso 1 1 calc R U . . .
C38 C 0.5989(5) 0.4979(4) 0.9714(3) 0.0170(17) Uani 1 1 d . . . . .
C39 C 0.5656(5) 0.4297(4) 0.9537(4) 0.0146(16) Uani 1 1 d . . . . .
C40 C 0.5201(5) 0.4181(4) 0.8935(4) 0.0131(16) Uani 1 1 d . . . . .
H40 H 0.497430 0.371675 0.881702 0.016 Uiso 1 1 calc R U . . .
C41 C 0.5100(5) 0.4782(4) 0.8520(3) 0.0148(17) Uani 1 1 d . . . . .
C42 C 0.4193(5) 0.6179(4) 0.5691(4) 0.0144(16) Uani 1 1 d . . . . .
H42 H 0.392086 0.617065 0.522652 0.017 Uiso 1 1 calc R U . . .
C43 C 0.6724(6) 0.7249(5) 0.5551(5) 0.031(2) Uani 1 1 d . . . . .
H43A H 0.628328 0.760893 0.569244 0.038 Uiso 1 1 calc R U . . .
H43B H 0.728012 0.738934 0.576309 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6461(5) 0.6488(5) 0.5802(4) 0.0213(18) Uani 1 1 d . . . . .
H44A H 0.693207 0.613902 0.570245 0.026 Uiso 1 1 calc R U . . .
H44B H 0.637711 0.650112 0.630463 0.026 Uiso 1 1 calc R U . . .
C45 C 0.3554(5) 0.6445(4) 0.6220(4) 0.0191(17) Uani 1 1 d . . . . .
H45 H 0.337906 0.695943 0.612341 0.023 Uiso 1 1 calc R U . . .
C46 C 0.3846(5) 0.6360(4) 0.6970(4) 0.0170(16) Uani 1 1 d . . . . .
H46 H 0.397467 0.684431 0.718111 0.020 Uiso 1 1 calc R U . . .
C47 C 0.2453(5) 0.5884(5) 0.6828(4) 0.023(2) Uani 1 1 d . . . . .
C48 C 0.1737(5) 0.6448(5) 0.6936(5) 0.027(2) Uani 1 1 d . . . . .
H48A H 0.155760 0.644794 0.742221 0.033 Uiso 1 1 calc R U . . .
H48B H 0.195678 0.693977 0.682188 0.033 Uiso 1 1 calc R U . . .
C49 C 0.0977(6) 0.6273(5) 0.6490(6) 0.042(3) Uani 1 1 d . . . . .
H49A H 0.114576 0.632371 0.600371 0.050 Uiso 1 1 calc R U . . .
H49B H 0.050936 0.662655 0.658347 0.050 Uiso 1 1 calc R U . . .
C50 C 0.0642(6) 0.5504(6) 0.6614(7) 0.052(3) Uani 1 1 d . . . . .
H50A H 0.015564 0.540223 0.629946 0.062 Uiso 1 1 calc R U . . .
H50B H 0.042843 0.546077 0.708974 0.062 Uiso 1 1 calc R U . . .
C51 C 0.1375(6) 0.4938(6) 0.6491(6) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.116686 0.444356 0.660794 0.059 Uiso 1 1 calc R U . . .
H51B H 0.154310 0.494056 0.600180 0.059 Uiso 1 1 calc R U . . .
C52 C 0.2120(6) 0.5118(5) 0.6913(5) 0.033(2) Uani 1 1 d . . . . .
H52A H 0.259194 0.477425 0.680283 0.040 Uiso 1 1 calc R U . . .
H52B H 0.196390 0.504428 0.739968 0.040 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 C1 1.888(7) . ?
Br2 C11 1.892(7) . ?
Br3 C38 1.900(7) . ?
Br4 C39 1.908(7) . ?
O1 C5 1.416(8) . ?
O1 C6 1.422(9) . ?
O2 C6 1.418(9) . ?
O2 C7 1.427(10) . ?
O3 C7 1.425(9) . ?
O3 C16 1.437(9) . ?
O4 C15 1.416(9) . ?
O4 C19 1.421(10) . ?
O5 C14 1.424(9) . ?
O5 C19 1.426(10) . ?
O6 C33 1.412(9) . ?
O6 C32 1.432(9) . ?
O7 C33 1.416(9) . ?
O7 C34 1.419(9) . ?
O9 C32 1.433(9) . ?
O9 C42 1.441(9) . ?
O10 C46 1.422(9) . ?
O10 C47 1.427(10) . ?
O11 C47 1.424(10) . ?
O11 C45 1.445(9) . ?
N1 C4 1.324(9) . ?
N1 C3 1.409(9) . ?
N2 C4 1.346(9) . ?
N2 C12 1.381(9) . ?
N2 H2 0.8800 . ?
N3 C35 1.301(9) . ?
N3 C36 1.388(9) . ?
N8 C35 1.354(10) . ?
N8 C41 1.395(9) . ?
N8 H8 0.8800 . ?
C1 C2 1.388(10) . ?
C1 C11 1.396(11) . ?
C2 C3 1.380(10) . ?
C2 H2A 0.9500 . ?
C3 C12 1.400(10) . ?
C4 C5 1.492(9) . ?
C5 C14 1.529(10) . ?
C5 H5 1.0000 . ?
C6 C16 1.534(11) . ?
C6 H6 1.0000 . ?
C7 C17 1.513(11) . ?
C7 C8 1.534(11) . ?
C8 C9 1.509(11) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.516(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C18 1.530(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.383(11) . ?
C12 C13 1.387(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.538(10) . ?
C14 H14 1.0000 . ?
C15 C16 1.506(11) . ?
C15 H15 1.0000 . ?
C16 H16 1.0000 . ?
C17 C18 1.524(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.520(12) . ?
C19 C24 1.531(12) . ?
C20 C21 1.515(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.502(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.497(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C29 C43 1.508(12) . ?
C29 C30 1.534(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.520(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.534(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C44 1.515(10) . ?
C33 C42 1.518(10) . ?
C33 H33 1.0000 . ?
C34 C35 1.513(10) . ?
C34 C46 1.517(10) . ?
C34 H34 1.0000 . ?
C36 C37 1.394(10) . ?
C36 C41 1.405(10) . ?
C37 C38 1.361(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.397(11) . ?
C39 C40 1.386(10) . ?
C40 C41 1.378(10) . ?
C40 H40 0.9500 . ?
C42 C45 1.510(10) . ?
C42 H42 1.0000 . ?
C43 C44 1.535(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.541(10) . ?
C45 H45 1.0000 . ?
C46 H46 1.0000 . ?
C47 C52 1.505(12) . ?
C47 C48 1.531(11) . ?
C48 C49 1.498(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.523(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.557(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.456(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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
C5 O1 C6 112.0(5) . . ?
C6 O2 C7 109.4(6) . . ?
C7 O3 C16 105.5(6) . . ?
C15 O4 C19 107.7(6) . . ?
C14 O5 C19 109.4(6) . . ?
C33 O6 C32 109.6(6) . . ?
C33 O7 C34 111.9(6) . . ?
C32 O9 C42 105.4(5) . . ?
C46 O10 C47 110.8(6) . . ?
C47 O11 C45 107.9(6) . . ?
C4 N1 C3 104.0(6) . . ?
C4 N2 C12 106.8(6) . . ?
C4 N2 H2 126.6 . . ?
C12 N2 H2 126.6 . . ?
C35 N3 C36 104.5(6) . . ?
C35 N8 C41 106.2(6) . . ?
C35 N8 H8 126.9 . . ?
C41 N8 H8 126.9 . . ?
C2 C1 C11 121.1(7) . . ?
C2 C1 Br1 118.0(6) . . ?
C11 C1 Br1 120.8(5) . . ?
C3 C2 C1 117.5(7) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C2 C3 C12 120.9(7) . . ?
C2 C3 N1 129.9(7) . . ?
C12 C3 N1 109.1(6) . . ?
N1 C4 N2 114.1(6) . . ?
N1 C4 C5 123.1(6) . . ?
N2 C4 C5 122.7(6) . . ?
O1 C5 C4 107.0(6) . . ?
O1 C5 C14 110.7(6) . . ?
C4 C5 C14 112.6(6) . . ?
O1 C5 H5 108.8 . . ?
C4 C5 H5 108.8 . . ?
C14 C5 H5 108.8 . . ?
O2 C6 O1 109.3(6) . . ?
O2 C6 C16 104.4(6) . . ?
O1 C6 C16 113.6(6) . . ?
O2 C6 H6 109.8 . . ?
O1 C6 H6 109.8 . . ?
C16 C6 H6 109.8 . . ?
O3 C7 O2 105.4(6) . . ?
O3 C7 C17 109.6(7) . . ?
O2 C7 C17 108.5(6) . . ?
O3 C7 C8 111.5(6) . . ?
O2 C7 C8 110.8(7) . . ?
C17 C7 C8 110.7(7) . . ?
C9 C8 C7 112.4(7) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8AB 109.1 . . ?
C7 C8 H8AB 109.1 . . ?
H8A C8 H8AB 107.8 . . ?
C8 C9 C10 110.6(7) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C18 111.9(7) . . ?
C9 C10 H10A 109.2 . . ?
C18 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C18 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C13 C11 C1 122.0(7) . . ?
C13 C11 Br2 116.8(6) . . ?
C1 C11 Br2 121.1(5) . . ?
N2 C12 C13 131.9(7) . . ?
N2 C12 C3 105.9(6) . . ?
C13 C12 C3 122.1(7) . . ?
C11 C13 C12 116.3(7) . . ?
C11 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
O5 C14 C5 109.3(6) . . ?
O5 C14 C15 104.7(6) . . ?
C5 C14 C15 111.3(6) . . ?
O5 C14 H14 110.4 . . ?
C5 C14 H14 110.4 . . ?
C15 C14 H14 110.4 . . ?
O4 C15 C16 108.5(7) . . ?
O4 C15 C14 103.1(6) . . ?
C16 C15 C14 114.1(6) . . ?
O4 C15 H15 110.3 . . ?
C16 C15 H15 110.3 . . ?
C14 C15 H15 110.3 . . ?
O3 C16 C15 107.1(6) . . ?
O3 C16 C6 103.6(6) . . ?
C15 C16 C6 113.9(6) . . ?
O3 C16 H16 110.7 . . ?
C15 C16 H16 110.7 . . ?
C6 C16 H16 110.7 . . ?
C7 C17 C18 111.4(7) . . ?
C7 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C7 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C10 111.3(7) . . ?
C17 C18 H18A 109.4 . . ?
C10 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C10 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O4 C19 O5 105.5(6) . . ?
O4 C19 C20 109.4(7) . . ?
O5 C19 C20 108.8(7) . . ?
O4 C19 C24 111.1(7) . . ?
O5 C19 C24 109.8(7) . . ?
C20 C19 C24 112.0(7) . . ?
C21 C20 C19 112.5(8) . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 111.5(10) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 110.6(9) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.4(9) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 111.1(8) . . ?
C23 C24 H24A 109.4 . . ?
C19 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C19 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C43 C29 C30 111.0(7) . . ?
C43 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C43 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 111.1(7) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.1(6) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O6 C32 O9 105.9(6) . . ?
O6 C32 C44 109.7(6) . . ?
O9 C32 C44 109.4(6) . . ?
O6 C32 C31 109.5(6) . . ?
O9 C32 C31 111.2(6) . . ?
C44 C32 C31 111.0(6) . . ?
O6 C33 O7 109.5(6) . . ?
O6 C33 C42 104.8(6) . . ?
O7 C33 C42 113.7(6) . . ?
O6 C33 H33 109.5 . . ?
O7 C33 H33 109.5 . . ?
C42 C33 H33 109.5 . . ?
O7 C34 C35 107.3(6) . . ?
O7 C34 C46 110.6(6) . . ?
C35 C34 C46 114.7(6) . . ?
O7 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C46 C34 H34 108.0 . . ?
N3 C35 N8 114.6(7) . . ?
N3 C35 C34 123.1(7) . . ?
N8 C35 C34 121.9(7) . . ?
N3 C36 C37 130.8(7) . . ?
N3 C36 C41 110.1(6) . . ?
C37 C36 C41 119.0(7) . . ?
C38 C37 C36 118.9(7) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 120.9(6) . . ?
C37 C38 Br3 117.8(6) . . ?
C39 C38 Br3 121.3(5) . . ?
C40 C39 C38 122.3(7) . . ?
C40 C39 Br4 116.9(6) . . ?
C38 C39 Br4 120.8(5) . . ?
C41 C40 C39 115.7(7) . . ?
C41 C40 H40 122.1 . . ?
C39 C40 H40 122.1 . . ?
C40 C41 N8 132.2(7) . . ?
C40 C41 C36 123.2(7) . . ?
N8 C41 C36 104.6(6) . . ?
O9 C42 C45 108.4(6) . . ?
O9 C42 C33 103.7(6) . . ?
C45 C42 C33 113.2(6) . . ?
O9 C42 H42 110.4 . . ?
C45 C42 H42 110.4 . . ?
C33 C42 H42 110.4 . . ?
C29 C43 C44 110.6(7) . . ?
C29 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C29 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C32 C44 C43 111.9(7) . . ?
C32 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C32 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
O11 C45 C42 105.3(6) . . ?
O11 C45 C46 103.8(6) . . ?
C42 C45 C46 115.1(6) . . ?
O11 C45 H45 110.7 . . ?
C42 C45 H45 110.7 . . ?
C46 C45 H45 110.7 . . ?
O10 C46 C34 109.8(6) . . ?
O10 C46 C45 104.5(6) . . ?
C34 C46 C45 109.1(6) . . ?
O10 C46 H46 111.1 . . ?
C34 C46 H46 111.1 . . ?
C45 C46 H46 111.1 . . ?
O11 C47 O10 105.9(6) . . ?
O11 C47 C52 109.3(7) . . ?
O10 C47 C52 110.1(7) . . ?
O11 C47 C48 110.5(7) . . ?
O10 C47 C48 109.4(7) . . ?
C52 C47 C48 111.5(7) . . ?
C49 C48 C47 110.2(7) . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 C50 112.0(9) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C51 110.1(8) . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 109.9(9) . . ?
C52 C51 H51A 109.7 . . ?
C50 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C50 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C47 114.9(8) . . ?
C51 C52 H52A 108.5 . . ?
C47 C52 H52A 108.5 . . ?
C51 C52 H52B 108.5 . . ?
C47 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?

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
C11 C1 C2 C3 -0.1(11) . . . . ?
Br1 C1 C2 C3 177.1(5) . . . . ?
C1 C2 C3 C12 0.4(11) . . . . ?
C1 C2 C3 N1 -177.7(7) . . . . ?
C4 N1 C3 C2 177.9(7) . . . . ?
C4 N1 C3 C12 -0.4(8) . . . . ?
C3 N1 C4 N2 0.2(8) . . . . ?
C3 N1 C4 C5 -177.3(6) . . . . ?
C12 N2 C4 N1 0.1(8) . . . . ?
C12 N2 C4 C5 177.6(6) . . . . ?
C6 O1 C5 C4 -166.0(6) . . . . ?
C6 O1 C5 C14 71.0(7) . . . . ?
N1 C4 C5 O1 164.6(6) . . . . ?
N2 C4 C5 O1 -12.6(9) . . . . ?
N1 C4 C5 C14 -73.5(9) . . . . ?
N2 C4 C5 C14 109.3(8) . . . . ?
C7 O2 C6 O1 -123.4(6) . . . . ?
C7 O2 C6 C16 -1.6(8) . . . . ?
C5 O1 C6 O2 74.3(7) . . . . ?
C5 O1 C6 C16 -41.8(8) . . . . ?
C16 O3 C7 O2 -34.0(7) . . . . ?
C16 O3 C7 C17 -150.6(6) . . . . ?
C16 O3 C7 C8 86.4(8) . . . . ?
C6 O2 C7 O3 21.8(8) . . . . ?
C6 O2 C7 C17 139.2(7) . . . . ?
C6 O2 C7 C8 -99.1(7) . . . . ?
O3 C7 C8 C9 66.9(9) . . . . ?
O2 C7 C8 C9 -176.0(6) . . . . ?
C17 C7 C8 C9 -55.5(9) . . . . ?
C7 C8 C9 C10 55.1(9) . . . . ?
C8 C9 C10 C18 -54.6(10) . . . . ?
C2 C1 C11 C13 -0.7(12) . . . . ?
Br1 C1 C11 C13 -177.8(6) . . . . ?
C2 C1 C11 Br2 175.3(6) . . . . ?
Br1 C1 C11 Br2 -1.8(9) . . . . ?
C4 N2 C12 C13 -177.9(8) . . . . ?
C4 N2 C12 C3 -0.3(8) . . . . ?
C2 C3 C12 N2 -178.0(6) . . . . ?
N1 C3 C12 N2 0.5(8) . . . . ?
C2 C3 C12 C13 -0.1(11) . . . . ?
N1 C3 C12 C13 178.3(6) . . . . ?
C1 C11 C13 C12 1.0(11) . . . . ?
Br2 C11 C13 C12 -175.1(5) . . . . ?
N2 C12 C13 C11 176.7(7) . . . . ?
C3 C12 C13 C11 -0.6(11) . . . . ?
C19 O5 C14 C5 -118.7(7) . . . . ?
C19 O5 C14 C15 0.7(8) . . . . ?
O1 C5 C14 O5 77.7(7) . . . . ?
C4 C5 C14 O5 -42.0(8) . . . . ?
O1 C5 C14 C15 -37.5(8) . . . . ?
C4 C5 C14 C15 -157.2(6) . . . . ?
C19 O4 C15 C16 151.7(7) . . . . ?
C19 O4 C15 C14 30.3(8) . . . . ?
O5 C14 C15 O4 -18.7(8) . . . . ?
C5 C14 C15 O4 99.3(7) . . . . ?
O5 C14 C15 C16 -136.2(7) . . . . ?
C5 C14 C15 C16 -18.2(9) . . . . ?
C7 O3 C16 C15 153.0(6) . . . . ?
C7 O3 C16 C6 32.3(7) . . . . ?
O4 C15 C16 O3 177.0(6) . . . . ?
C14 C15 C16 O3 -68.7(8) . . . . ?
O4 C15 C16 C6 -69.2(8) . . . . ?
C14 C15 C16 C6 45.2(10) . . . . ?
O2 C6 C16 O3 -18.8(7) . . . . ?
O1 C6 C16 O3 100.2(7) . . . . ?
O2 C6 C16 C15 -134.7(7) . . . . ?
O1 C6 C16 C15 -15.7(9) . . . . ?
O3 C7 C17 C18 -68.8(9) . . . . ?
O2 C7 C17 C18 176.5(7) . . . . ?
C8 C7 C17 C18 54.7(10) . . . . ?
C7 C17 C18 C10 -54.8(10) . . . . ?
C9 C10 C18 C17 54.8(10) . . . . ?
C15 O4 C19 O5 -30.7(8) . . . . ?
C15 O4 C19 C20 -147.6(7) . . . . ?
C15 O4 C19 C24 88.3(8) . . . . ?
C14 O5 C19 O4 17.7(9) . . . . ?
C14 O5 C19 C20 135.1(7) . . . . ?
C14 O5 C19 C24 -102.0(7) . . . . ?
O4 C19 C20 C21 -73.0(10) . . . . ?
O5 C19 C20 C21 172.2(8) . . . . ?
C24 C19 C20 C21 50.6(11) . . . . ?
C19 C20 C21 C22 -51.8(12) . . . . ?
C20 C21 C22 C23 55.4(13) . . . . ?
C21 C22 C23 C24 -58.6(14) . . . . ?
C22 C23 C24 C19 57.4(12) . . . . ?
O4 C19 C24 C23 69.7(10) . . . . ?
O5 C19 C24 C23 -174.0(7) . . . . ?
C20 C19 C24 C23 -53.0(10) . . . . ?
C43 C29 C30 C31 -56.8(9) . . . . ?
C29 C30 C31 C32 55.5(8) . . . . ?
C33 O6 C32 O9 15.5(7) . . . . ?
C33 O6 C32 C44 133.5(6) . . . . ?
C33 O6 C32 C31 -104.5(7) . . . . ?
C42 O9 C32 O6 -30.2(7) . . . . ?
C42 O9 C32 C44 -148.4(6) . . . . ?
C42 O9 C32 C31 88.6(7) . . . . ?
C30 C31 C32 O6 -176.0(6) . . . . ?
C30 C31 C32 O9 67.4(8) . . . . ?
C30 C31 C32 C44 -54.7(9) . . . . ?
C32 O6 C33 O7 -117.8(6) . . . . ?
C32 O6 C33 C42 4.6(7) . . . . ?
C34 O7 C33 O6 79.7(7) . . . . ?
C34 O7 C33 C42 -37.2(8) . . . . ?
C33 O7 C34 C35 -161.0(6) . . . . ?
C33 O7 C34 C46 73.2(7) . . . . ?
C36 N3 C35 N8 0.3(8) . . . . ?
C36 N3 C35 C34 -172.9(7) . . . . ?
C41 N8 C35 N3 -1.0(8) . . . . ?
C41 N8 C35 C34 172.4(6) . . . . ?
O7 C34 C35 N3 158.6(7) . . . . ?
C46 C34 C35 N3 -78.2(9) . . . . ?
O7 C34 C35 N8 -14.2(9) . . . . ?
C46 C34 C35 N8 109.1(8) . . . . ?
C35 N3 C36 C37 176.1(8) . . . . ?
C35 N3 C36 C41 0.4(8) . . . . ?
N3 C36 C37 C38 -174.7(8) . . . . ?
C41 C36 C37 C38 0.6(11) . . . . ?
C36 C37 C38 C39 -2.0(12) . . . . ?
C36 C37 C38 Br3 178.2(6) . . . . ?
C37 C38 C39 C40 1.7(12) . . . . ?
Br3 C38 C39 C40 -178.5(6) . . . . ?
C37 C38 C39 Br4 -179.8(6) . . . . ?
Br3 C38 C39 Br4 0.0(9) . . . . ?
C38 C39 C40 C41 0.2(11) . . . . ?
Br4 C39 C40 C41 -178.4(5) . . . . ?
C39 C40 C41 N8 176.4(7) . . . . ?
C39 C40 C41 C36 -1.6(11) . . . . ?
C35 N8 C41 C40 -177.2(8) . . . . ?
C35 N8 C41 C36 1.1(8) . . . . ?
N3 C36 C41 C40 177.5(7) . . . . ?
C37 C36 C41 C40 1.3(12) . . . . ?
N3 C36 C41 N8 -1.0(8) . . . . ?
C37 C36 C41 N8 -177.2(7) . . . . ?
C32 O9 C42 C45 153.0(6) . . . . ?
C32 O9 C42 C33 32.4(7) . . . . ?
O6 C33 C42 O9 -22.8(7) . . . . ?
O7 C33 C42 O9 96.8(7) . . . . ?
O6 C33 C42 C45 -140.1(6) . . . . ?
O7 C33 C42 C45 -20.5(9) . . . . ?
C30 C29 C43 C44 56.3(10) . . . . ?
O6 C32 C44 C43 175.9(6) . . . . ?
O9 C32 C44 C43 -68.3(8) . . . . ?
C31 C32 C44 C43 54.8(9) . . . . ?
C29 C43 C44 C32 -56.0(10) . . . . ?
C47 O11 C45 C42 147.4(6) . . . . ?
C47 O11 C45 C46 26.0(8) . . . . ?
O9 C42 C45 O11 177.5(5) . . . . ?
C33 C42 C45 O11 -68.0(8) . . . . ?
O9 C42 C45 C46 -68.8(8) . . . . ?
C33 C42 C45 C46 45.7(9) . . . . ?
C47 O10 C46 C34 -116.4(7) . . . . ?
C47 O10 C46 C45 0.4(8) . . . . ?
O7 C34 C46 O10 70.2(8) . . . . ?
C35 C34 C46 O10 -51.3(9) . . . . ?
O7 C34 C46 C45 -43.8(8) . . . . ?
C35 C34 C46 C45 -165.2(6) . . . . ?
O11 C45 C46 O10 -15.9(8) . . . . ?
C42 C45 C46 O10 -130.5(6) . . . . ?
O11 C45 C46 C34 101.5(7) . . . . ?
C42 C45 C46 C34 -13.1(9) . . . . ?
C45 O11 C47 O10 -26.2(8) . . . . ?
C45 O11 C47 C52 -144.7(7) . . . . ?
C45 O11 C47 C48 92.2(7) . . . . ?
C46 O10 C47 O11 15.6(8) . . . . ?
C46 O10 C47 C52 133.6(7) . . . . ?
C46 O10 C47 C48 -103.6(7) . . . . ?
O11 C47 C48 C49 69.3(9) . . . . ?
O10 C47 C48 C49 -174.5(7) . . . . ?
C52 C47 C48 C49 -52.5(10) . . . . ?
C47 C48 C49 C50 56.0(11) . . . . ?
C48 C49 C50 C51 -57.2(12) . . . . ?
C49 C50 C51 C52 54.8(13) . . . . ?
C50 C51 C52 C47 -54.3(11) . . . . ?
O11 C47 C52 C51 -68.6(9) . . . . ?
O10 C47 C52 C51 175.5(7) . . . . ?
C48 C47 C52 C51 53.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 N3 0.88 1.96 2.779(9) 153.3 3_646 yes
N8 H8 N1 0.88 1.94 2.785(9) 159.3 . yes
C14 H14 O6 1.00 2.60 3.420(10) 139.5 . yes
C14 H14 O7 1.00 2.37 3.305(10) 155.4 . yes
C31 H31B Br1 0.99 3.03 3.756(7) 131.0 4_564 yes
C34 H34 O9 1.00 2.42 2.965(9) 113.8 . yes
C46 H46 O1 1.00 2.47 3.366(9) 148.2 3_656 yes

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.090



