 
data_CPOC-101
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C132 H156 N12 O24' 
_chemical_formula_weight          2294.68

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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            15
_space_group_name_H-M_alt         'I 2/a'
_space_group_name_Hall            '-I 2ya'
 
_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, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
 
_cell_length_a                    20.4736(2)
_cell_length_b                    22.3662(3)
_cell_length_c                    30.2829(3)
_cell_angle_alpha                 90
_cell_angle_beta                  93.3220(10)
_cell_angle_gamma                 90
_cell_volume                      13843.7(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used   11573
_cell_measurement_theta_min     3.9330
_cell_measurement_theta_max     72.7080
 
_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.101          
_exptl_crystal_F_000              4896
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.160
_exptl_crystal_size_mid           0.140
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.617
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min                   0.75023
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  10.5594
_diffrn_reflns_number             28427
_diffrn_reflns_av_unetI/netI      0.0250
_diffrn_reflns_av_R_equivalents   0.0200
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        25
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        37
_diffrn_reflns_theta_min          3.953
_diffrn_reflns_theta_max          73.425
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.969
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.969
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.969
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              13496
_reflns_number_gt                 10765
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          13496
_refine_ls_number_parameters      945
_refine_ls_number_restraints      586
_refine_ls_R_factor_all           0.1650
_refine_ls_R_factor_gt            0.1474
_refine_ls_wR_factor_ref          0.4566
_refine_ls_wR_factor_gt           0.4256
_refine_ls_goodness_of_fit_ref    1.072
_refine_ls_restrained_S_all       2.069
_refine_ls_shift/su_max           0.114
_refine_ls_shift/su_mean          0.008
 
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 0.58422(12) 0.52157(14) 0.76800(8) 0.0409(7) Uani 1 1 d . . . . .
H1O H 0.616205 0.510104 0.751746 0.061 Uiso 1 1 d R U . . .
O2 O 0.44793(13) 0.69291(13) 0.76234(8) 0.0404(6) Uani 1 1 d . . . . .
O3 O 0.43723(16) 0.79022(14) 0.71643(9) 0.0484(7) Uani 1 1 d . . . . .
H3O H 0.454662 0.763734 0.735101 0.073 Uiso 1 1 d R U . . .
O4 O 0.55455(15) 0.86015(13) 0.59621(9) 0.0456(7) Uani 1 1 d . . . . .
O5 O 0.64994(16) 0.82316(14) 0.54990(10) 0.0500(7) Uani 1 1 d . . . . .
H5O H 0.609372 0.835915 0.550902 0.075 Uiso 1 1 d R U . . .
O6 O 0.77763(12) 0.64546(13) 0.55544(8) 0.0391(6) Uani 1 1 d . . . . .
O7 O 0.78872(12) 0.54824(13) 0.60036(8) 0.0389(6) Uani 1 1 d . . . . .
H7O H 0.784983 0.581118 0.584458 0.058 Uiso 1 1 d R U . . .
O8 O 0.67393(12) 0.47664(12) 0.72150(8) 0.0355(6) Uani 1 1 d . . . . .
O9 O 0.2031(10) 0.7709(10) 0.7166(7) 0.168(7) Uiso 0.5 1 d . . P . .
N1 N 0.51129(15) 0.66034(17) 0.83315(10) 0.0400(7) Uani 1 1 d . . . . .
H1 H 0.484326 0.684965 0.820073 0.048 Uiso 1 1 calc R U . . .
N2 N 0.67108(16) 0.75025(17) 0.94074(10) 0.0408(8) Uani 1 1 d . . . . .
H2 H 0.666041 0.788354 0.942214 0.049 Uiso 1 1 calc R U . . .
N3 N 0.54435(16) 0.92092(15) 0.66732(12) 0.0435(8) Uani 1 1 d . . . . .
N4 N 0.70140(14) 1.01515(14) 0.77548(10) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.736143 1.025886 0.762917 0.042 Uiso 1 1 calc R U . . .
C1 C 0.54221(15) 0.55697(18) 0.74342(11) 0.0330(7) Uani 1 1 d . . . . .
C2 C 0.51572(15) 0.60656(18) 0.76518(11) 0.0341(8) Uani 1 1 d . . . . .
C3 C 0.47118(16) 0.64667(17) 0.74213(11) 0.0331(7) Uani 1 1 d . . . . .
C4 C 0.45269(16) 0.63403(17) 0.69704(11) 0.0319(7) Uani 1 1 d . . . . .
C5 C 0.47902(16) 0.58413(17) 0.67766(11) 0.0322(7) Uani 1 1 d . . . . .
H5 H 0.467029 0.576650 0.648088 0.039 Uiso 1 1 calc R U . . .
C6 C 0.52271(15) 0.54390(16) 0.69967(11) 0.0304(7) Uani 1 1 d . . . . .
C7 C 0.4578(2) 0.77933(19) 0.67496(12) 0.0396(8) Uani 1 1 d . . . . .
C8 C 0.49474(19) 0.82511(18) 0.65622(13) 0.0401(8) Uani 1 1 d . . . . .
C9 C 0.51912(18) 0.81861(18) 0.61275(12) 0.0382(8) Uani 1 1 d . . . . .
C10 C 0.50277(18) 0.76518(18) 0.58903(11) 0.0368(8) Uani 1 1 d . . . . .
C11 C 0.46701(17) 0.72190(17) 0.60942(11) 0.0345(8) Uani 1 1 d . . . . .
H11 H 0.458208 0.686590 0.593991 0.041 Uiso 1 1 calc R U . . .
C12 C 0.44282(17) 0.72730(17) 0.65197(11) 0.0341(7) Uani 1 1 d . . . . .
C13 C 0.65079(19) 0.76188(18) 0.54899(11) 0.0384(8) Uani 1 1 d . . . . .
C14 C 0.71345(19) 0.73427(19) 0.55178(11) 0.0388(8) Uani 1 1 d . . . . .
C15 C 0.72010(17) 0.67036(18) 0.55195(10) 0.0352(8) Uani 1 1 d . . . . .
C16 C 0.66138(18) 0.63564(18) 0.54697(10) 0.0348(8) Uani 1 1 d . . . . .
C17 C 0.60232(18) 0.66488(18) 0.54433(10) 0.0347(8) Uani 1 1 d . . . . .
H17 H 0.564619 0.641629 0.541902 0.042 Uiso 1 1 calc R U . . .
C18 C 0.59447(18) 0.72784(18) 0.54502(11) 0.0362(8) Uani 1 1 d . . . . .
C19 C 0.72979(16) 0.53433(17) 0.61630(11) 0.0323(7) Uani 1 1 d . . . . .
C20 C 0.73163(16) 0.51093(17) 0.66009(11) 0.0326(7) Uani 1 1 d . . . . .
C21 C 0.67204(16) 0.49562(16) 0.68068(11) 0.0307(7) Uani 1 1 d . . . . .
C22 C 0.61212(15) 0.50339(16) 0.65529(11) 0.0310(7) Uani 1 1 d . . . . .
C23 C 0.61332(16) 0.52622(17) 0.61315(11) 0.0318(7) Uani 1 1 d . . . . .
H23 H 0.573440 0.532063 0.597447 0.038 Uiso 1 1 calc R U . . .
C24 C 0.67079(16) 0.54144(16) 0.59200(11) 0.0317(7) Uani 1 1 d . . . . .
C25 C 0.54882(15) 0.48877(17) 0.67750(11) 0.0320(7) Uani 1 1 d . . . . .
H25 H 0.560757 0.460424 0.701293 0.038 Uiso 1 1 calc R U . . .
C26 C 0.40521(17) 0.67656(17) 0.67272(11) 0.0332(7) Uani 1 1 d . . . . .
H26 H 0.379226 0.694926 0.695272 0.040 Uiso 1 1 calc R U . . .
C27 C 0.52719(18) 0.75764(18) 0.54292(11) 0.0374(8) Uani 1 1 d . . . . .
H27 H 0.533507 0.798078 0.531464 0.045 Uiso 1 1 calc R U . . .
C28 C 0.66806(17) 0.56804(18) 0.54551(10) 0.0340(7) Uani 1 1 d . . . . .
H28 H 0.710803 0.560005 0.533774 0.041 Uiso 1 1 calc R U . . .
C29 C 0.53359(17) 0.61638(19) 0.81048(11) 0.0372(8) Uani 1 1 d . . . . .
H29 H 0.562844 0.589928 0.824714 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5097(2) 0.87693(19) 0.68127(13) 0.0428(9) Uani 1 1 d . . . . .
H30 H 0.493770 0.879791 0.709347 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7701(2) 0.77066(19) 0.55606(12) 0.0413(9) Uani 1 1 d . . . . .
H31 H 0.764553 0.811919 0.556607 0.050 Uiso 1 1 calc R U . . .
C32 C 0.79254(16) 0.50488(17) 0.68403(11) 0.0331(7) Uani 1 1 d . . . . .
H32 H 0.830210 0.515724 0.670250 0.040 Uiso 1 1 calc R U . . .
C33 C 0.35624(17) 0.64410(18) 0.64023(12) 0.0373(8) Uani 1 1 d D . . . .
H33A H 0.377743 0.636022 0.613142 0.045 Uiso 1 1 calc R U . . .
H33B H 0.345268 0.605894 0.653016 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2942(3) 0.6773(3) 0.6287(3) 0.087(2) Uani 1 1 d D . . . .
H34 H 0.274703 0.674792 0.657474 0.104 Uiso 1 1 calc R U . . .
C35 C 0.2862(6) 0.7378(5) 0.6214(6) 0.171(6) Uani 1 1 d D U . . .
H35A H 0.296659 0.747053 0.591642 0.256 Uiso 1 1 calc R U . . .
H35B H 0.314868 0.759570 0.641786 0.256 Uiso 1 1 calc R U . . .
H35C H 0.241710 0.748745 0.625584 0.256 Uiso 1 1 calc R U . . .
C36 C 0.2457(5) 0.6391(4) 0.6025(4) 0.130(4) Uani 1 1 d . U . . .
H36D H 0.258904 0.635344 0.572678 0.196 Uiso 1 1 calc R U . . .
H36E H 0.203218 0.657315 0.602182 0.196 Uiso 1 1 calc R U . . .
H36F H 0.243954 0.600169 0.615717 0.196 Uiso 1 1 calc R U . . .
C37 C 0.4775(2) 0.7273(2) 0.51063(13) 0.0461(10) Uani 1 1 d . . . . .
H37A H 0.468430 0.687465 0.521428 0.055 Uiso 1 1 calc R U . . .
H37B H 0.496499 0.723068 0.482168 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4118(3) 0.7627(4) 0.5043(2) 0.0838(19) Uani 1 1 d . . . . .
H38 H 0.388538 0.761209 0.531658 0.101 Uiso 1 1 calc R U . . .
C39 C 0.4211(4) 0.8266(5) 0.4910(3) 0.106(3) Uani 1 1 d . . . . .
H39A H 0.451385 0.828813 0.467966 0.159 Uiso 1 1 d R U . . .
H39B H 0.437605 0.849483 0.516016 0.159 Uiso 1 1 d R U . . .
H39C H 0.379575 0.842503 0.480276 0.159 Uiso 1 1 d R U . . .
C40 C 0.3708(7) 0.7314(5) 0.4667(6) 0.195(8) Uani 1 1 d . . . . .
H40A H 0.375970 0.752137 0.439376 0.293 Uiso 1 1 calc R U . . .
H40B H 0.325472 0.731745 0.473334 0.293 Uiso 1 1 calc R U . . .
H40C H 0.385293 0.690818 0.464015 0.293 Uiso 1 1 calc R U . . .
C41 C 0.61703(18) 0.53983(18) 0.51257(11) 0.0368(8) Uani 1 1 d . . . . .
H41A H 0.574111 0.545736 0.523844 0.044 Uiso 1 1 calc R U . . .
H41B H 0.617834 0.561500 0.484860 0.044 Uiso 1 1 calc R U . . .
C42 C 0.62506(18) 0.4735(2) 0.50281(15) 0.0478(10) Uani 1 1 d . . . . .
H42 H 0.605997 0.451790 0.527036 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5828(3) 0.4587(3) 0.4606(2) 0.081(2) Uani 1 1 d . . . . .
H43A H 0.600012 0.478884 0.435836 0.122 Uiso 1 1 calc R U . . .
H43B H 0.538660 0.471538 0.464023 0.122 Uiso 1 1 calc R U . . .
H43C H 0.583385 0.416289 0.455597 0.122 Uiso 1 1 calc R U . . .
C44 C 0.6946(4) 0.4485(4) 0.4990(3) 0.094(2) Uani 1 1 d . . . . .
C45 C 0.49730(16) 0.45707(18) 0.64673(12) 0.0364(8) Uani 1 1 d . . . . .
H45A H 0.457354 0.453085 0.662204 0.044 Uiso 1 1 calc R U . . .
H45B H 0.487621 0.482292 0.621122 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5170(2) 0.3953(2) 0.63066(15) 0.0472(9) Uani 1 1 d . . . . .
H46 H 0.557000 0.399612 0.614620 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4636(3) 0.3708(2) 0.59884(18) 0.0603(12) Uani 1 1 d . . . . .
H47A H 0.462247 0.393533 0.571890 0.090 Uiso 1 1 calc R U . . .
H47B H 0.422165 0.373843 0.611992 0.090 Uiso 1 1 calc R U . . .
H47C H 0.472542 0.329694 0.592505 0.090 Uiso 1 1 calc R U . . .
C48 C 0.5305(4) 0.3515(3) 0.6677(2) 0.085(2) Uani 1 1 d . . . . .
H48A H 0.533764 0.311885 0.655803 0.128 Uiso 1 1 calc R U . . .
H48B H 0.495367 0.352741 0.687430 0.128 Uiso 1 1 calc R U . . .
H48C H 0.570778 0.361760 0.683689 0.128 Uiso 1 1 calc R U . . .
C49 C 0.5299(2) 0.6699(2) 0.87981(12) 0.0453(9) Uani 1 1 d . . . . .
H49A H 0.536424 0.631464 0.894287 0.054 Uiso 1 1 calc R U . . .
H49B H 0.494703 0.690327 0.893698 0.054 Uiso 1 1 calc R U . . .
C50 C 0.59181(19) 0.70638(19) 0.88602(12) 0.0399(8) Uani 1 1 d . . . . .
H50A H 0.584650 0.745633 0.873004 0.048 Uiso 1 1 calc R U . . .
H50B H 0.626552 0.687026 0.870900 0.048 Uiso 1 1 calc R U . . .
C51 C 0.6124(2) 0.7131(2) 0.93478(12) 0.0435(9) Uani 1 1 d . . . . .
H51A H 0.577074 0.731135 0.950108 0.052 Uiso 1 1 calc R U . . .
H51B H 0.621095 0.673896 0.947568 0.052 Uiso 1 1 calc R U . . .
C52 C 0.55987(19) 0.97351(19) 0.69470(15) 0.0449(9) Uani 1 1 d . . . . .
H52A H 0.526345 0.978756 0.715726 0.054 Uiso 1 1 calc R U . . .
H52B H 0.559891 1.008755 0.676041 0.054 Uiso 1 1 calc R U . . .
C53 C 0.62644(19) 0.9675(2) 0.71972(15) 0.0460(10) Uani 1 1 d . . . . .
H53A H 0.660529 0.965666 0.698815 0.055 Uiso 1 1 calc R U . . .
H53B H 0.627789 0.930705 0.736714 0.055 Uiso 1 1 calc R U . . .
C54 C 0.63864(17) 1.02022(17) 0.75051(12) 0.0347(7) Uani 1 1 d . . . . .
H54A H 0.637853 1.056849 0.733339 0.042 Uiso 1 1 calc R U . . .
H54B H 0.603898 1.022422 0.770906 0.042 Uiso 1 1 calc R U . . .
O1A O 0.8678(5) 0.7654(6) 0.7167(4) 0.111(4) Uani 0.5 1 d D U P A 1
O2A O 0.8635(7) 0.6705(7) 0.7191(6) 0.136(6) Uani 0.5 1 d D U P A 1
N1A N 0.8374(4) 0.7187(5) 0.7112(3) 0.087(3) Uani 0.5 1 d D U P A 1
C1A C 0.7693(4) 0.7204(4) 0.6945(3) 0.062(2) Uani 0.5 1 d D U P A 1
C2A C 0.7362(5) 0.6667(4) 0.6883(6) 0.097(4) Uani 0.5 1 d D U P A 1
H2A H 0.757876 0.630528 0.693116 0.116 Uiso 0.5 1 calc R U P A 1
C3A C 0.6705(5) 0.6677(4) 0.6749(5) 0.084(4) Uani 0.5 1 d D U P A 1
H3G H 0.647625 0.632012 0.670664 0.101 Uiso 0.5 1 calc R U P A 1
C4A C 0.6394(5) 0.7209(4) 0.6678(3) 0.063(2) Uani 0.5 1 d D U P A 1
H4A H 0.594187 0.721832 0.662509 0.075 Uiso 0.5 1 calc R U P A 1
C5A C 0.6749(4) 0.7738(4) 0.6684(4) 0.071(3) Uani 0.5 1 d D U P A 1
H5A H 0.656085 0.808553 0.656601 0.086 Uiso 0.5 1 calc R U P A 1
C6A C 0.7382(4) 0.7744(4) 0.6866(4) 0.073(3) Uani 0.5 1 d D U P A 1
H6A H 0.759445 0.810245 0.693437 0.088 Uiso 0.5 1 calc R U P A 1
O1C O 0.4274(6) 1.0181(6) 0.6079(4) 0.122(4) Uani 0.5 1 d D U P B 1
O2C O 0.3620(8) 1.0631(6) 0.5611(6) 0.166(7) Uani 0.5 1 d D U P B 1
N1C N 0.3806(5) 1.0177(5) 0.5809(3) 0.115(4) Uani 0.5 1 d D U P B 1
C1C C 0.3489(6) 0.9608(5) 0.5705(4) 0.092(3) Uani 0.5 1 d D U P B 1
C2C C 0.2957(8) 0.9604(7) 0.5399(5) 0.121(5) Uani 0.5 1 d D U P B 1
H2C H 0.282569 0.994835 0.524637 0.145 Uiso 0.5 1 calc R U P B 1
C3C C 0.2628(8) 0.9065(7) 0.5330(6) 0.126(5) Uani 0.5 1 d D U P B 1
H3C H 0.228330 0.903534 0.511661 0.151 Uiso 0.5 1 calc R U P B 1
C4C C 0.2823(7) 0.8570(6) 0.5585(6) 0.115(5) Uani 0.5 1 d D U P B 1
H4C H 0.258761 0.821622 0.555000 0.138 Uiso 0.5 1 calc R U P B 1
C5C C 0.3353(7) 0.8589(5) 0.5889(5) 0.109(4) Uani 0.5 1 d D U P B 1
H5C H 0.347656 0.824766 0.604875 0.130 Uiso 0.5 1 calc R U P B 1
C6C C 0.3701(6) 0.9114(5) 0.5955(4) 0.095(3) Uani 0.5 1 d D U P B 1
H6C H 0.405956 0.913697 0.615668 0.114 Uiso 0.5 1 calc R U P B 1
O1B O 0.6866(12) 0.7806(11) 0.8288(5) 0.187(10) Uani 0.4 1 d D U P C 2
O2B O 0.6261(17) 0.8335(10) 0.7838(11) 0.230(17) Uani 0.4 1 d D U P C 2
N1B N 0.6565(10) 0.7874(7) 0.7933(6) 0.170(11) Uani 0.4 1 d D U P C 2
C1B C 0.6585(9) 0.7420(6) 0.7586(5) 0.100(4) Uani 0.4 1 d D U P C 2
C2B C 0.6192(10) 0.7516(8) 0.7207(5) 0.121(6) Uani 0.4 1 d D U P C 2
H2B H 0.596104 0.787132 0.716507 0.146 Uiso 0.4 1 calc R U P C 2
C3B C 0.6152(9) 0.7068(8) 0.6893(6) 0.101(5) Uani 0.4 1 d D U P C 2
H3B H 0.586361 0.711628 0.664707 0.121 Uiso 0.4 1 calc R U P C 2
C4B C 0.6519(9) 0.6556(7) 0.6928(4) 0.086(5) Uani 0.4 1 d D U P C 2
H4B H 0.653992 0.629381 0.669017 0.103 Uiso 0.4 1 calc R U P C 2
C5B C 0.6859(7) 0.6440(5) 0.7331(4) 0.069(3) Uani 0.4 1 d D U P C 2
H5B H 0.708008 0.608024 0.737594 0.083 Uiso 0.4 1 calc R U P C 2
C6B C 0.6865(8) 0.6865(6) 0.7665(4) 0.083(4) Uani 0.4 1 d D U P C 2
H6B H 0.705763 0.677619 0.794276 0.100 Uiso 0.4 1 calc R U P C 2
O1D O 0.8601(7) 0.3695(6) 0.8627(7) 0.210(9) Uani 0.6 1 d D U P D 2
O2D O 0.9142(7) 0.4312(8) 0.9075(5) 0.192(7) Uani 0.6 1 d D U P D 2
N1D N 0.8687(5) 0.4176(5) 0.8816(4) 0.141(5) Uani 0.6 1 d D U P D 2
C1D C 0.8173(5) 0.4626(5) 0.8736(4) 0.103(3) Uani 0.6 1 d D U P D 2
C2D C 0.8280(6) 0.5198(5) 0.8908(4) 0.108(4) Uani 0.6 1 d D U P D 2
H2D H 0.864313 0.528379 0.909662 0.130 Uiso 0.6 1 calc R U P D 2
C3D C 0.7819(7) 0.5637(6) 0.8787(5) 0.120(4) Uani 0.6 1 d D U P D 2
H3D H 0.787564 0.601674 0.890810 0.144 Uiso 0.6 1 calc R U P D 2
C4D C 0.7277(8) 0.5538(6) 0.8493(6) 0.129(5) Uani 0.6 1 d D U P D 2
H4D H 0.700533 0.584670 0.838831 0.154 Uiso 0.6 1 calc R U P D 2
C5D C 0.7172(8) 0.4945(6) 0.8367(7) 0.150(7) Uani 0.6 1 d D U P D 2
H5D H 0.677915 0.484534 0.821475 0.180 Uiso 0.6 1 calc R U P D 2
C6D C 0.7629(6) 0.4495(5) 0.8460(4) 0.100(3) Uani 0.6 1 d D U P D 2
H6D H 0.757079 0.411550 0.833927 0.120 Uiso 0.6 1 calc R U P D 2
O1H O 0.8781(6) 0.2903(6) 0.8501(4) 0.084(3) Uiso 0.4 1 d . . P E 1
O1G O 0.9509(12) 0.5377(11) 0.9817(8) 0.124(7) Uiso 0.3 1 d . . P F 1
C1H C 0.8414(10) 0.3228(10) 0.8269(8) 0.096(5) Uiso 0.4 1 d . . P E 1
O1F O 0.6727(9) 0.3727(8) 0.7783(6) 0.092(4) Uiso 0.3 1 d . . P G 1
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
O1 C1 1.359(4) . ?
O2 C3 1.306(5) . ?
O3 C7 1.369(4) . ?
O4 C9 1.297(5) . ?
O5 C13 1.371(5) . ?
O6 C15 1.301(5) . ?
O7 C19 1.361(4) . ?
O8 C21 1.306(4) . ?
O9 C1H 1.94(3) 4_556 ?
N1 C29 1.297(5) . ?
N1 C49 1.458(4) . ?
N2 C31 1.291(6) 7_666 ?
N2 C51 1.464(5) . ?
N3 C30 1.298(6) . ?
N3 C52 1.464(5) . ?
N4 C32 1.305(5) 7_666 ?
N4 C54 1.457(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.414(5) . ?
C2 C29 1.416(5) . ?
C2 C3 1.432(5) . ?
C3 C4 1.424(5) . ?
C4 C5 1.385(5) . ?
C4 C26 1.520(5) . ?
C5 C6 1.409(5) . ?
C6 C25 1.516(5) . ?
C7 C12 1.381(5) . ?
C7 C8 1.412(6) . ?
C8 C30 1.409(6) . ?
C8 C9 1.442(5) . ?
C9 C10 1.424(5) . ?
C10 C11 1.381(6) . ?
C10 C27 1.520(5) . ?
C11 C12 1.412(5) . ?
C12 C26 1.527(5) . ?
C13 C18 1.381(5) . ?
C13 C14 1.422(6) . ?
C14 C31 1.416(6) . ?
C14 C15 1.436(6) . ?
C15 C16 1.432(5) . ?
C16 C17 1.373(5) . ?
C16 C28 1.519(5) . ?
C17 C18 1.418(6) . ?
C18 C27 1.528(5) . ?
C19 C24 1.387(5) . ?
C19 C20 1.424(5) . ?
C20 C32 1.412(5) . ?
C20 C21 1.443(5) . ?
C21 C22 1.420(5) . ?
C22 C23 1.376(5) . ?
C22 C25 1.530(4) . ?
C23 C24 1.413(5) . ?
C24 C28 1.527(5) . ?
C25 C45 1.540(5) . ?
C26 C33 1.545(5) . ?
C27 C37 1.529(5) . ?
C28 C41 1.537(5) . ?
C33 C34 1.495(7) . ?
C34 C35 1.379(11) . ?
C34 C36 1.502(8) . ?
C37 C38 1.564(8) . ?
C38 C39 1.500(13) . ?
C38 C40 1.544(10) . ?
C41 C42 1.523(6) . ?
C42 C44 1.540(8) . ?
C42 C43 1.538(6) . ?
C45 C46 1.527(6) . ?
C46 C48 1.504(8) . ?
C46 C47 1.518(6) . ?
C49 C50 1.510(6) . ?
C50 C51 1.519(5) . ?
C52 C53 1.526(5) . ?
C53 C54 1.515(5) . ?
O1A N1A 1.223(8) . ?
O2A N1A 1.221(9) . ?
N1A C1A 1.456(8) . ?
C1A C6A 1.378(8) . ?
C1A C2A 1.387(8) . ?
C2A C3A 1.382(9) . ?
C3A C4A 1.362(8) . ?
C4A C5A 1.387(8) . ?
C5A C6A 1.381(8) . ?
O1C N1C 1.224(9) . ?
O2C N1C 1.228(9) . ?
N1C C1C 1.455(8) . ?
C1C C2C 1.388(9) . ?
C1C C6C 1.394(9) . ?
C2C C3C 1.390(9) . ?
C3C C4C 1.395(9) . ?
C4C C5C 1.383(9) . ?
C5C C6C 1.382(9) . ?
O1B N1B 1.219(9) . ?
O2B N1B 1.229(9) . ?
N1B C1B 1.463(9) . ?
C1B C2B 1.378(9) . ?
C1B C6B 1.383(9) . ?
C2B C3B 1.381(9) . ?
C3B C4B 1.371(9) . ?
C4B C5B 1.395(9) . ?
C5B C6B 1.387(9) . ?
O1D N1D 1.226(9) . ?
O2D N1D 1.220(9) . ?
N1D C1D 1.467(8) . ?
C1D C6D 1.383(8) . ?
C1D C2D 1.396(9) . ?
C2D C3D 1.396(9) . ?
C3D C4D 1.401(9) . ?
C4D C5D 1.393(9) . ?
C5D C6D 1.392(9) . ?
O1H C1H 1.24(2) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C29 N1 C49 122.9(4) . . ?
C31 N2 C51 124.0(4) 7_666 . ?
C30 N3 C52 122.0(4) . . ?
C32 N4 C54 123.2(3) 7_666 . ?
O1 C1 C6 122.4(3) . . ?
O1 C1 C2 116.7(3) . . ?
C6 C1 C2 120.8(3) . . ?
C29 C2 C1 119.2(3) . . ?
C29 C2 C3 119.8(3) . . ?
C1 C2 C3 121.0(3) . . ?
O2 C3 C4 121.5(3) . . ?
O2 C3 C2 120.5(3) . . ?
C4 C3 C2 118.0(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C26 123.6(3) . . ?
C3 C4 C26 117.9(3) . . ?
C4 C5 C6 124.5(3) . . ?
C1 C6 C5 117.1(3) . . ?
C1 C6 C25 120.2(3) . . ?
C5 C6 C25 122.7(3) . . ?
O3 C7 C12 122.8(4) . . ?
O3 C7 C8 116.1(3) . . ?
C12 C7 C8 121.1(3) . . ?
C30 C8 C7 119.0(4) . . ?
C30 C8 C9 119.9(4) . . ?
C7 C8 C9 121.1(3) . . ?
O4 C9 C10 121.8(3) . . ?
O4 C9 C8 120.7(4) . . ?
C10 C9 C8 117.5(4) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C27 123.0(3) . . ?
C9 C10 C27 118.4(3) . . ?
C10 C11 C12 124.8(3) . . ?
C7 C12 C11 116.9(4) . . ?
C7 C12 C26 121.4(3) . . ?
C11 C12 C26 121.6(3) . . ?
O5 C13 C18 122.8(4) . . ?
O5 C13 C14 116.4(3) . . ?
C18 C13 C14 120.8(4) . . ?
C31 C14 C13 119.1(4) . . ?
C31 C14 C15 119.7(4) . . ?
C13 C14 C15 121.2(3) . . ?
O6 C15 C16 121.8(4) . . ?
O6 C15 C14 120.8(3) . . ?
C16 C15 C14 117.4(3) . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 C28 123.6(3) . . ?
C15 C16 C28 117.8(3) . . ?
C16 C17 C18 124.9(3) . . ?
C13 C18 C17 117.0(4) . . ?
C13 C18 C27 120.6(4) . . ?
C17 C18 C27 122.4(3) . . ?
O7 C19 C24 123.2(3) . . ?
O7 C19 C20 116.0(3) . . ?
C24 C19 C20 120.8(3) . . ?
C32 C20 C19 119.2(3) . . ?
C32 C20 C21 119.9(3) . . ?
C19 C20 C21 120.8(3) . . ?
O8 C21 C22 122.0(3) . . ?
O8 C21 C20 120.4(3) . . ?
C22 C21 C20 117.6(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C25 123.2(3) . . ?
C21 C22 C25 117.6(3) . . ?
C22 C23 C24 124.7(3) . . ?
C19 C24 C23 117.0(3) . . ?
C19 C24 C28 121.2(3) . . ?
C23 C24 C28 121.7(3) . . ?
C6 C25 C22 110.5(3) . . ?
C6 C25 C45 113.3(3) . . ?
C22 C25 C45 113.6(3) . . ?
C4 C26 C12 109.9(3) . . ?
C4 C26 C33 112.8(3) . . ?
C12 C26 C33 114.3(3) . . ?
C10 C27 C37 113.3(3) . . ?
C10 C27 C18 110.7(3) . . ?
C37 C27 C18 113.4(3) . . ?
C16 C28 C24 111.1(3) . . ?
C16 C28 C41 111.6(3) . . ?
C24 C28 C41 115.2(3) . . ?
N1 C29 C2 123.5(4) . . ?
N3 C30 C8 123.6(4) . . ?
N2 C31 C14 123.7(4) 7_666 . ?
N4 C32 C20 123.2(3) 7_666 . ?
C34 C33 C26 115.3(4) . . ?
C35 C34 C33 127.9(7) . . ?
C35 C34 C36 113.9(6) . . ?
C33 C34 C36 111.6(5) . . ?
C27 C37 C38 112.8(4) . . ?
C39 C38 C40 107.8(8) . . ?
C39 C38 C37 113.3(6) . . ?
C40 C38 C37 106.7(7) . . ?
C42 C41 C28 116.7(3) . . ?
C41 C42 C44 118.6(5) . . ?
C41 C42 C43 108.1(4) . . ?
C44 C42 C43 109.7(4) . . ?
C46 C45 C25 115.1(3) . . ?
C48 C46 C47 109.4(4) . . ?
C48 C46 C45 113.1(4) . . ?
C47 C46 C45 109.5(4) . . ?
N1 C49 C50 111.7(3) . . ?
C49 C50 C51 111.0(3) . . ?
N2 C51 C50 110.8(3) . . ?
N3 C52 C53 111.6(3) . . ?
C52 C53 C54 110.3(3) . . ?
N4 C54 C53 111.6(3) . . ?
O2A N1A O1A 121.0(11) . . ?
O2A N1A C1A 119.3(10) . . ?
O1A N1A C1A 119.7(9) . . ?
C6A C1A C2A 121.2(7) . . ?
C6A C1A N1A 120.4(7) . . ?
C2A C1A N1A 118.4(7) . . ?
C3A C2A C1A 119.1(8) . . ?
C4A C3A C2A 119.9(8) . . ?
C3A C4A C5A 120.2(8) . . ?
C6A C5A C4A 119.5(8) . . ?
C1A C6A C5A 118.3(8) . . ?
O1C N1C O2C 121.8(12) . . ?
O1C N1C C1C 118.4(9) . . ?
O2C N1C C1C 119.7(11) . . ?
C2C C1C C6C 124.4(9) . . ?
C2C C1C N1C 118.3(9) . . ?
C6C C1C N1C 117.0(8) . . ?
C1C C2C C3C 117.5(10) . . ?
C2C C3C C4C 118.9(10) . . ?
C5C C4C C3C 122.3(10) . . ?
C6C C5C C4C 119.9(10) . . ?
C5C C6C C1C 117.0(9) . . ?
O1B N1B O2B 122.2(15) . . ?
O1B N1B C1B 120.9(13) . . ?
O2B N1B C1B 116.7(14) . . ?
C2B C1B C6B 120.0(10) . . ?
C2B C1B N1B 116.7(11) . . ?
C6B C1B N1B 121.8(10) . . ?
C3B C2B C1B 117.9(10) . . ?
C4B C3B C2B 122.9(11) . . ?
C3B C4B C5B 117.7(10) . . ?
C6B C5B C4B 119.7(10) . . ?
C1B C6B C5B 120.2(10) . . ?
O2D N1D O1D 127.0(12) . . ?
O2D N1D C1D 116.7(11) . . ?
O1D N1D C1D 116.2(10) . . ?
C6D C1D C2D 121.5(8) . . ?
C6D C1D N1D 120.1(9) . . ?
C2D C1D N1D 118.1(9) . . ?
C1D C2D C3D 117.2(9) . . ?
C2D C3D C4D 123.8(10) . . ?
C5D C4D C3D 115.4(10) . . ?
C6D C5D C4D 122.8(10) . . ?
C1D C6D C5D 118.6(9) . . ?
O1H C1H O9 106.2(17) . 4_546 ?
 
_refine_diff_density_max    1.560
_refine_diff_density_min   -0.589
_refine_diff_density_rms    0.164




#===END



 
data_CPOC-102
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C154 H175 Cl8 N11 O23' 
_chemical_formula_weight          2831.64

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0147   0.0070
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0256   0.0140
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0406   0.0250
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3293   0.5493
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    16.2614(2)
_cell_length_b                    24.5637(2)
_cell_length_c                    36.5980(5)
_cell_angle_alpha                 90
_cell_angle_beta                  100.3070(10)
_cell_angle_gamma                 90
_cell_volume                      14382.8(3)
_cell_formula_units_Z             4
_cell_measurement_temperature    100(2)
_cell_oxdiff_measurement_reflns_used   24345
_cell_measurement_reflns_used   24345
_cell_measurement_theta_min     2.8740
_cell_measurement_theta_max     59.2650
_exptl_absorpt_correction_T_min                   0.09271
_exptl_absorpt_correction_T_max                   1.00000
 
_exptl_crystal_description        bolck
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.308          
_exptl_crystal_F_000              5984
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min           0.08
_exptl_absorpt_coefficient_mu     1.329
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan

_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength      1.3405
_diffrn_radiation_type            GaK\a
_diffrn_source                     'micro-focus metaljet'
_diffrn_measurement_device_type   'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  10.5594
_diffrn_reflns_number             40856
_diffrn_reflns_av_unetI/netI      0.0356
_diffrn_reflns_av_R_equivalents   0.0383
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -30
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -46
_diffrn_reflns_limit_l_max        46
_diffrn_reflns_theta_min          2.866
_diffrn_reflns_theta_max          59.337
_diffrn_reflns_theta_full         53.543
_diffrn_measured_fraction_theta_max   0.971
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.971
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.971
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              15439
_reflns_number_gt                 13001
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.1406P)²+137.8253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          15439
_refine_ls_number_parameters      956
_refine_ls_number_restraints      224
_refine_ls_R_factor_all           0.1424
_refine_ls_R_factor_gt            0.1246
_refine_ls_wR_factor_ref          0.3402
_refine_ls_wR_factor_gt           0.3304
_refine_ls_goodness_of_fit_ref    1.064
_refine_ls_restrained_S_all       1.100
_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 0.42963(12) 0.41823(8) 0.27359(5) 0.0725(5) Uani 1 1 d . . . . .
Cl2 Cl 1.0175(2) 0.47161(13) 0.29934(18) 0.202(2) Uani 1 1 d . U . . .
O1 O 0.57262(19) 0.88061(12) 0.14918(9) 0.0326(7) Uani 1 1 d . . . . .
H1O H 0.529308 0.867981 0.133572 0.049 Uiso 1 1 d R U . . .
O2 O 0.8122(2) 0.80066(14) 0.22141(9) 0.0390(8) Uani 1 1 d . . . . .
O3 O 0.8385(3) 0.69838(14) 0.23754(10) 0.0452(9) Uani 1 1 d . . . . .
H3O H 0.838173 0.732368 0.229926 0.068 Uiso 1 1 d R U . . .
O4 O 0.74580(19) 0.52279(12) 0.19598(8) 0.0298(6) Uani 1 1 d . . . . .
O5 O 0.55575(18) 0.83669(12) 0.39070(9) 0.0307(7) Uani 1 1 d . . . . .
O6 O 0.65799(18) 0.66001(11) 0.42519(8) 0.0281(6) Uani 1 1 d . . . . .
H6O H 0.638165 0.626902 0.426675 0.042 Uiso 1 1 d R U . . .
O7 O 0.60773(18) 0.55814(11) 0.42147(8) 0.0283(6) Uani 1 1 d . . . . .
O8 O 0.36923(19) 0.47282(12) 0.35000(9) 0.0307(6) Uani 1 1 d . . . . .
H8O H 0.331702 0.487549 0.332475 0.046 Uiso 1 1 d R U . . .
O9 O 0.8586(5) 0.6840(4) 0.3807(4) 0.161(4) Uani 1 1 d D U . . .
O10 O 0.9368(6) 0.6379(4) 0.3497(3) 0.145(4) Uani 1 1 d D U . . .
O11 O 1.000000 0.3901(4) 0.250000 0.086(3) Uani 1 2 d S TU P . .
N1 N 0.7222(3) 0.86860(15) 0.24836(11) 0.0369(9) Uani 1 1 d . . . . .
H1A H 0.760193 0.843822 0.252024 0.044 Uiso 1 1 calc R U . . .
N2 N 0.6990(2) 0.80457(15) 0.38041(11) 0.0310(8) Uani 1 1 d . . . . .
H2 H 0.659387 0.828247 0.376632 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6199(2) 0.47891(14) 0.37747(10) 0.0266(7) Uani 1 1 d . . . . .
H3 H 0.642505 0.504084 0.392277 0.032 Uiso 1 1 calc R U . . .
N4 N 0.7820(2) 0.54747(15) 0.26460(11) 0.0316(8) Uani 1 1 d . . . . .
H4 H 0.761794 0.524701 0.247489 0.038 Uiso 1 1 calc R U . . .
N5 N 0.8947(5) 0.6443(3) 0.3721(3) 0.106(3) Uani 1 1 d D U . . .
C1 C 0.6768(3) 0.87255(17) 0.21584(12) 0.0320(9) Uani 1 1 d . . . . .
H1 H 0.631469 0.896241 0.212454 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6933(3) 0.84187(17) 0.18464(12) 0.0290(9) Uani 1 1 d . . . . .
C3 C 0.6384(3) 0.84673(16) 0.14991(12) 0.0274(8) Uani 1 1 d . . . . .
C4 C 0.6543(3) 0.81793(16) 0.11924(12) 0.0267(8) Uani 1 1 d . . . . .
C5 C 0.7234(3) 0.78276(16) 0.12444(11) 0.0251(8) Uani 1 1 d . . . . .
H5 H 0.732876 0.762530 0.104114 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7785(3) 0.77600(16) 0.15755(13) 0.0281(9) Uani 1 1 d . . . . .
C7 C 0.7638(3) 0.80611(17) 0.18913(12) 0.0305(9) Uani 1 1 d . . . . .
C8 C 0.8502(3) 0.73575(17) 0.16241(13) 0.0309(9) Uani 1 1 d . . . . .
H8 H 0.890474 0.747945 0.184047 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8212(3) 0.67905(17) 0.17184(13) 0.0283(9) Uani 1 1 d . . . . .
C10 C 0.7979(2) 0.63925(17) 0.14436(12) 0.0274(8) Uani 1 1 d . . . . .
H10 H 0.799751 0.648819 0.119936 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7723(2) 0.58690(16) 0.15081(12) 0.0263(8) Uani 1 1 d . . . . .
C12 C 0.7689(2) 0.57179(16) 0.18788(12) 0.0264(8) Uani 1 1 d . . . . .
C13 C 0.7921(3) 0.61108(17) 0.21644(12) 0.0295(9) Uani 1 1 d . . . . .
C14 C 0.8167(3) 0.66511(18) 0.20797(14) 0.0340(10) Uani 1 1 d . . . . .
C15 C 0.7979(3) 0.59655(18) 0.25448(13) 0.0316(9) Uani 1 1 d . . . . .
H15 H 0.813467 0.622936 0.272626 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7961(3) 0.52845(19) 0.30270(12) 0.0325(9) Uani 1 1 d . . . . .
H16A H 0.805711 0.559540 0.319259 0.039 Uiso 1 1 calc R U . . .
H16B H 0.846062 0.506045 0.307133 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7231(3) 0.49569(17) 0.31162(12) 0.0292(9) Uani 1 1 d . . . . .
H17A H 0.708736 0.466942 0.293423 0.035 Uiso 1 1 calc R U . . .
H17B H 0.674678 0.519094 0.310672 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7469(3) 0.47111(17) 0.35025(12) 0.0286(9) Uani 1 1 d . . . . .
H18A H 0.766166 0.500051 0.367730 0.034 Uiso 1 1 calc R U . . .
H18B H 0.793264 0.446215 0.350286 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6762(3) 0.44065(16) 0.36364(13) 0.0305(9) Uani 1 1 d . . . . .
H19A H 0.645147 0.419618 0.343315 0.037 Uiso 1 1 calc R U . . .
H19B H 0.699392 0.415600 0.383290 0.037 Uiso 1 1 calc R U . . .
C20 C 0.5387(3) 0.47815(16) 0.36931(12) 0.0270(8) Uani 1 1 d . . . . .
H20 H 0.512715 0.452916 0.352086 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4887(3) 0.51460(15) 0.38588(11) 0.0240(8) Uani 1 1 d . . . . .
C22 C 0.3998(3) 0.51111(15) 0.37532(11) 0.0246(8) Uani 1 1 d . . . . .
C23 C 0.3491(3) 0.54626(15) 0.39071(11) 0.0236(8) Uani 1 1 d . . . . .
C24 C 0.3879(3) 0.58488(15) 0.41636(11) 0.0231(8) Uani 1 1 d . . . . .
H24 H 0.353456 0.609102 0.426087 0.028 Uiso 1 1 calc R U . . .
C25 C 0.4731(3) 0.58982(15) 0.42836(11) 0.0229(8) Uani 1 1 d . . . . .
C26 C 0.5264(3) 0.55418(15) 0.41252(11) 0.0243(8) Uani 1 1 d . . . . .
C27 C 0.5111(3) 0.63139(15) 0.45704(11) 0.0239(8) Uani 1 1 d . . . . .
H27 H 0.566856 0.617839 0.467803 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5240(2) 0.68595(15) 0.43917(11) 0.0228(8) Uani 1 1 d . . . . .
C29 C 0.4637(2) 0.72781(15) 0.43626(11) 0.0236(8) Uani 1 1 d . . . . .
H29 H 0.414752 0.720762 0.445229 0.028 Uiso 1 1 calc R U . . .
C30 C 0.4722(2) 0.77843(16) 0.42104(11) 0.0241(8) Uani 1 1 d . . . . .
C31 C 0.5452(2) 0.79014(16) 0.40639(11) 0.0240(8) Uani 1 1 d . . . . .
C32 C 0.6085(2) 0.74854(16) 0.40916(11) 0.0235(8) Uani 1 1 d . . . . .
C33 C 0.5956(2) 0.69707(16) 0.42500(11) 0.0235(8) Uani 1 1 d . . . . .
C34 C 0.6834(3) 0.75886(17) 0.39573(12) 0.0279(8) Uani 1 1 d . . . . .
H34 H 0.723626 0.731532 0.397997 0.033 Uiso 1 1 calc R U . . .
C35 C 0.7775(3) 0.8192(2) 0.36907(15) 0.0405(11) Uani 1 1 d . . . . .
H35A H 0.816655 0.789322 0.374965 0.049 Uiso 1 1 calc R U . . .
H35B H 0.800912 0.850655 0.383250 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7680(3) 0.8323(2) 0.32742(15) 0.0414(11) Uani 1 1 d . . . . .
H36A H 0.820819 0.846033 0.322428 0.050 Uiso 1 1 calc R U . . .
H36B H 0.755375 0.798928 0.313338 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6998(3) 0.8739(2) 0.31414(14) 0.0384(10) Uani 1 1 d . . . . .
H37A H 0.646230 0.855455 0.309113 0.046 Uiso 1 1 calc R U . . .
H37B H 0.697970 0.900050 0.333854 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7126(4) 0.90424(19) 0.27950(13) 0.0412(11) Uani 1 1 d . . . . .
H38A H 0.665140 0.928081 0.271705 0.049 Uiso 1 1 calc R U . . .
H38B H 0.761975 0.926908 0.285598 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5956(3) 0.82195(16) 0.08196(11) 0.0259(8) Uani 1 1 d . . . . .
H39 H 0.567169 0.857145 0.081777 0.031 Uiso 1 1 calc R U . . .
C40 C 0.6417(3) 0.82259(18) 0.04895(12) 0.0321(9) Uani 1 1 d . . . . .
H40A H 0.673626 0.789175 0.049385 0.038 Uiso 1 1 calc R U . . .
H40B H 0.681162 0.852553 0.052287 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5862(3) 0.8281(2) 0.01044(14) 0.0424(12) Uani 1 1 d . . . . .
H41 H 0.551213 0.795481 0.006166 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6418(5) 0.8294(3) -0.01927(16) 0.0630(18) Uani 1 1 d . . . . .
H42A H 0.607334 0.831891 -0.043422 0.094 Uiso 1 1 calc R U . . .
H42B H 0.674549 0.796685 -0.017753 0.094 Uiso 1 1 calc R U . . .
H42C H 0.678267 0.860375 -0.015248 0.094 Uiso 1 1 calc R U . . .
C43 C 0.5286(4) 0.8770(3) 0.00715(17) 0.0592(16) Uani 1 1 d . . . . .
H43A H 0.497273 0.879079 -0.017666 0.089 Uiso 1 1 calc R U . . .
H43B H 0.561170 0.909558 0.012635 0.089 Uiso 1 1 calc R U . . .
H43C H 0.490875 0.873383 0.024397 0.089 Uiso 1 1 calc R U . . .
C44 C 0.8966(3) 0.73540(18) 0.12950(14) 0.0344(10) Uani 1 1 d . . . . .
H44A H 0.857510 0.724894 0.107395 0.041 Uiso 1 1 calc R U . . .
H44B H 0.939792 0.707738 0.133947 0.041 Uiso 1 1 calc R U . . .
C45 C 0.9372(3) 0.78962(19) 0.12178(16) 0.0400(11) Uani 1 1 d . . . . .
H45 H 0.892458 0.816333 0.114534 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9830(3) 0.7825(2) 0.08926(18) 0.0513(14) Uani 1 1 d . . . . .
H46A H 1.011949 0.815548 0.085571 0.077 Uiso 1 1 calc R U . . .
H46B H 0.943466 0.774164 0.067202 0.077 Uiso 1 1 calc R U . . .
H46C H 1.022571 0.753263 0.094519 0.077 Uiso 1 1 calc R U . . .
C47 C 0.9951(4) 0.8114(2) 0.1554(2) 0.0568(16) Uani 1 1 d . . . . .
H47A H 1.020478 0.844508 0.148923 0.085 Uiso 1 1 calc R U . . .
H47B H 1.037868 0.785009 0.163806 0.085 Uiso 1 1 calc R U . . .
H47C H 0.964005 0.818577 0.174805 0.085 Uiso 1 1 calc R U . . .
C48 C 0.7457(3) 0.54500(16) 0.12071(12) 0.0273(8) Uani 1 1 d . . . . .
H48 H 0.759435 0.509416 0.132313 0.033 Uiso 1 1 calc R U . . .
C49 C 0.7922(3) 0.54811(18) 0.08794(14) 0.0359(10) Uani 1 1 d . . . . .
H49A H 0.773015 0.579916 0.073125 0.043 Uiso 1 1 calc R U . . .
H49B H 0.851387 0.552689 0.097394 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7797(5) 0.4981(2) 0.06325(19) 0.0605(17) Uani 1 1 d . . . . .
H50 H 0.719615 0.491869 0.055469 0.073 Uiso 1 1 calc R U . . .
C51 C 0.8185(7) 0.5061(3) 0.0288(2) 0.084(3) Uani 1 1 d . . . . .
H51A H 0.812506 0.473219 0.014321 0.125 Uiso 1 1 calc R U . . .
H51B H 0.876723 0.514579 0.036043 0.125 Uiso 1 1 calc R U . . .
H51C H 0.790663 0.535386 0.014220 0.125 Uiso 1 1 calc R U . . .
C52 C 0.8182(10) 0.4479(3) 0.0838(3) 0.137(6) Uani 1 1 d . . . . .
H52A H 0.811070 0.417183 0.067333 0.205 Uiso 1 1 calc R U . . .
H52B H 0.791200 0.440786 0.104592 0.205 Uiso 1 1 calc R U . . .
H52C H 0.876774 0.454026 0.092515 0.205 Uiso 1 1 calc R U . . .
C53 C 0.4623(3) 0.63596(16) 0.48934(11) 0.0268(8) Uani 1 1 d . . . . .
H53A H 0.488920 0.663206 0.506709 0.032 Uiso 1 1 calc R U . . .
H53B H 0.406053 0.648449 0.479603 0.032 Uiso 1 1 calc R U . . .
C54 C 0.4571(3) 0.58246(18) 0.51030(12) 0.0327(9) Uani 1 1 d . . . . .
H54 H 0.438207 0.553986 0.491955 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3934(4) 0.5866(2) 0.53607(14) 0.0432(12) Uani 1 1 d . . . . .
H55A H 0.388282 0.551862 0.547516 0.065 Uiso 1 1 calc R U . . .
H55B H 0.340214 0.597142 0.522022 0.065 Uiso 1 1 calc R U . . .
H55C H 0.411695 0.613280 0.554927 0.065 Uiso 1 1 calc R U . . .
C56 C 0.5422(4) 0.5657(2) 0.53198(15) 0.0447(12) Uani 1 1 d . . . . .
H56A H 0.537031 0.531884 0.544492 0.067 Uiso 1 1 calc R U . . .
H56B H 0.562360 0.593325 0.549929 0.067 Uiso 1 1 calc R U . . .
H56C H 0.580779 0.561437 0.515173 0.067 Uiso 1 1 calc R U . . .
C57 C 0.8869(3) 0.5968(2) 0.39575(15) 0.081(2) Uani 1 1 d DG U . . .
C58 C 0.9386(3) 0.5517(3) 0.39578(15) 0.086(2) Uani 1 1 d G U . . .
H58 H 0.979797 0.551523 0.381150 0.103 Uiso 1 1 calc R U . . .
C59 C 0.9286(4) 0.5067(2) 0.41768(18) 0.116(4) Uani 1 1 d G U . . .
H59 H 0.963093 0.476570 0.417695 0.139 Uiso 1 1 calc R U . . .
C60 C 0.8669(4) 0.5069(2) 0.43955(15) 0.113(3) Uani 1 1 d G U . . .
H60 H 0.860223 0.476902 0.454195 0.136 Uiso 1 1 calc R U . . .
C61 C 0.8153(3) 0.5521(3) 0.43952(12) 0.0666(19) Uani 1 1 d G U . . .
H61 H 0.774057 0.552188 0.454150 0.080 Uiso 1 1 calc R U . . .
C62 C 0.8253(3) 0.5970(2) 0.41762(15) 0.099(3) Uani 1 1 d G U . . .
H62 H 0.790759 0.627141 0.417605 0.119 Uiso 1 1 calc R U . . .
C65 C 0.4699(4) 0.4803(3) 0.26077(16) 0.0521(14) Uani 1 1 d . . . . .
C66 C 0.4386(4) 0.5283(3) 0.27133(16) 0.0569(16) Uani 1 1 d . . . . .
H66 H 0.397203 0.528134 0.285864 0.068 Uiso 1 1 calc R U . . .
C67 C 0.4685(4) 0.5767(3) 0.26043(16) 0.0591(16) Uani 1 1 d . . . . .
H67 H 0.446560 0.609433 0.267057 0.071 Uiso 1 1 calc R U . . .
C68 C 1.0072(6) 0.5304(5) 0.2693(3) 0.116(4) Uani 1 1 d D U . . .
C69 C 1.0104(6) 0.5766(5) 0.2869(4) 0.112(3) Uani 1 1 d D U . . .
H69 H 1.018176 0.576037 0.312653 0.135 Uiso 1 1 calc R U . . .
C70 C 1.0026(8) 0.6277(6) 0.2687(4) 0.132(4) Uani 1 1 d D U . . .
H70 H 1.001157 0.659999 0.281835 0.158 Uiso 1 1 calc R U . . .
Cl3 Cl 0.6276(2) 0.7639(2) 0.52952(13) 0.0795(13) Uani 0.5 1 d . U P A -1
Cl4 Cl 0.7233(4) 0.65567(19) 0.52244(12) 0.1035(17) Uani 0.5 1 d . U P A -1
C71 C 0.7115(5) 0.7625(3) 0.5066(2) 0.044(2) Uani 0.5 1 d G U P A -1
C72 C 0.7551(5) 0.7142(3) 0.5048(2) 0.052(3) Uani 0.5 1 d G U P A -1
C73 C 0.8251(5) 0.7133(4) 0.4879(3) 0.075(4) Uani 0.5 1 d G U P A -1
H73 H 0.854336 0.680962 0.486730 0.090 Uiso 0.5 1 calc R U P A -1
C74 C 0.8515(5) 0.7607(5) 0.4728(3) 0.071(5) Uani 0.5 1 d G U P A -1
H74 H 0.898399 0.760083 0.461469 0.085 Uiso 0.5 1 calc R U P A -1
C75 C 0.8079(7) 0.8090(4) 0.4745(3) 0.066(4) Uani 0.5 1 d G U P A -1
H75 H 0.825569 0.840711 0.464415 0.080 Uiso 0.5 1 calc R U P A -1
C76 C 0.7379(6) 0.8099(3) 0.4914(3) 0.074(5) Uani 0.5 1 d G U P A -1
H76 H 0.708677 0.842218 0.492621 0.088 Uiso 0.5 1 calc R U P A -1
O12 O 0.7151(6) 0.6883(5) 0.3082(4) 0.082(3) Uani 0.5 1 d D . P B 1
O13 O 0.6984(10) 0.6168(5) 0.3382(6) 0.101(6) Uani 0.5 1 d D . P B 1
N6 N 0.6726(6) 0.6601(4) 0.3222(3) 0.040(2) Uani 0.5 1 d D . P B 1
C77 C 0.5892(5) 0.6798(4) 0.3229(4) 0.035(3) Uani 0.5 1 d DG U P B 1
C78 C 0.5383(6) 0.6460(3) 0.3397(3) 0.032(3) Uani 0.5 1 d G U P B 1
H78 H 0.558520 0.612806 0.349655 0.038 Uiso 0.5 1 calc R U P B 1
C79 C 0.4571(6) 0.6620(3) 0.3416(2) 0.036(3) Uani 0.5 1 d G U P B 1
H79 H 0.423056 0.639387 0.352789 0.043 Uiso 0.5 1 calc R U P B 1
C80 C 0.4269(5) 0.7117(4) 0.3267(3) 0.043(3) Uani 0.5 1 d G U P B 1
H80 H 0.372609 0.722315 0.327942 0.052 Uiso 0.5 1 calc R U P B 1
C81 C 0.4778(6) 0.7454(3) 0.3099(3) 0.052(3) Uani 0.5 1 d G U P B 1
H81 H 0.457627 0.778663 0.299961 0.062 Uiso 0.5 1 calc R U P B 1
C82 C 0.5590(6) 0.7295(3) 0.3080(3) 0.054(4) Uani 0.5 1 d G U P B 1
H82 H 0.593091 0.752083 0.296827 0.065 Uiso 0.5 1 calc R U P B 1
Cl5 Cl 0.6532(7) 0.7224(5) 0.2783(2) 0.192(4) Uani 0.5 1 d . U P C 2
Cl6 Cl 0.6630(7) 0.6280(7) 0.3356(3) 0.182(5) Uani 0.5 1 d . U P C 2
C83 C 0.5659(8) 0.7124(6) 0.3021(4) 0.067(5) Uani 0.5 1 d G U P C 2
C84 C 0.4912(11) 0.7412(5) 0.2962(4) 0.100(7) Uani 0.5 1 d G U P C 2
H84 H 0.485311 0.771945 0.281041 0.120 Uiso 0.5 1 calc R U P C 2
C85 C 0.4252(8) 0.7242(6) 0.3128(4) 0.089(6) Uani 0.5 1 d G U P C 2
H85 H 0.375136 0.743472 0.308800 0.106 Uiso 0.5 1 calc R U P C 2
C86 C 0.4339(7) 0.6783(7) 0.3354(4) 0.073(5) Uani 0.5 1 d G U P C 2
H86 H 0.389748 0.666890 0.346509 0.087 Uiso 0.5 1 calc R U P C 2
C87 C 0.5087(8) 0.6495(4) 0.3413(3) 0.046(4) Uani 0.5 1 d G U P C 2
H87 H 0.514535 0.618781 0.356459 0.056 Uiso 0.5 1 calc R U P C 2
C88 C 0.5747(6) 0.6665(5) 0.3247(4) 0.038(3) Uani 0.5 1 d G U P C 2
 
 
_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 C65 1.756(6) . ?
Cl2 C68 1.804(14) . ?
O1 C3 1.352(5) . ?
O2 C7 1.304(5) . ?
O3 C14 1.352(6) . ?
O4 C12 1.311(5) . ?
O5 C31 1.305(5) . ?
O6 C33 1.362(5) . ?
O7 C26 1.308(5) . ?
O8 C22 1.351(5) . ?
O9 N5 1.207(10) . ?
O10 N5 1.168(10) . ?
N1 C1 1.287(6) . ?
N1 C38 1.468(6) . ?
N2 C34 1.300(6) . ?
N2 C35 1.457(6) . ?
N3 C20 1.301(6) . ?
N3 C19 1.464(5) . ?
N4 C15 1.300(6) . ?
N4 C16 1.449(6) . ?
N5 C57 1.473(10) . ?
C1 C2 1.433(6) . ?
C2 C3 1.422(6) . ?
C2 C7 1.429(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.404(6) . ?
C4 C39 1.522(6) . ?
C5 C6 1.382(6) . ?
C6 C7 1.428(6) . ?
C6 C8 1.515(6) . ?
C8 C9 1.529(6) . ?
C8 C44 1.531(6) . ?
C9 C14 1.380(7) . ?
C9 C10 1.405(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.417(6) . ?
C11 C48 1.513(6) . ?
C12 C13 1.423(6) . ?
C13 C15 1.424(6) . ?
C13 C14 1.436(6) . ?
C16 C17 1.518(6) . ?
C17 C18 1.522(6) . ?
C18 C19 1.524(6) . ?
C20 C21 1.417(5) . ?
C21 C22 1.430(6) . ?
C21 C26 1.435(6) . ?
C22 C23 1.381(6) . ?
C23 C24 1.402(5) . ?
C23 C48 1.524(6) 2_655 ?
C24 C25 1.383(6) . ?
C25 C26 1.426(5) . ?
C25 C27 1.514(6) . ?
C27 C28 1.522(5) . ?
C27 C53 1.541(5) . ?
C28 C33 1.383(6) . ?
C28 C29 1.412(5) . ?
C29 C30 1.379(6) . ?
C30 C31 1.416(6) . ?
C30 C39 1.526(5) 2_655 ?
C31 C32 1.441(5) . ?
C32 C34 1.416(6) . ?
C32 C33 1.422(6) . ?
C35 C36 1.538(7) . ?
C36 C37 1.524(7) . ?
C37 C38 1.516(7) . ?
C39 C40 1.531(6) . ?
C40 C41 1.537(7) . ?
C41 C43 1.514(9) . ?
C41 C42 1.533(8) . ?
C44 C45 1.535(6) . ?
C45 C47 1.507(8) . ?
C45 C46 1.524(8) . ?
C48 C49 1.529(6) . ?
C49 C50 1.517(8) . ?
C50 C52 1.520(11) . ?
C50 C51 1.520(8) . ?
C53 C54 1.532(6) . ?
C54 C55 1.523(6) . ?
C54 C56 1.524(7) . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C65 C65 1.362(12) 2_655 ?
C65 C66 1.367(9) . ?
C66 C67 1.370(10) . ?
C67 C67 1.382(14) 2_655 ?
C68 C69 1.299(12) . ?
C68 C68 1.39(2) 2_755 ?
C69 C70 1.417(13) . ?
C70 C70 1.35(3) 2_755 ?
Cl3 C71 1.725(8) . ?
Cl4 C72 1.694(8) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
O12 N6 1.161(12) . ?
O13 N6 1.251(15) . ?
N6 C77 1.444(10) . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
Cl5 C83 1.811(12) . ?
Cl6 C88 1.707(14) . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 N1 C38 123.3(4) . . ?
C34 N2 C35 125.7(4) . . ?
C20 N3 C19 125.7(4) . . ?
C15 N4 C16 124.6(4) . . ?
O10 N5 O9 131.6(12) . . ?
O10 N5 C57 115.3(9) . . ?
O9 N5 C57 113.0(10) . . ?
N1 C1 C2 122.6(4) . . ?
C3 C2 C7 121.1(4) . . ?
C3 C2 C1 119.4(4) . . ?
C7 C2 C1 119.5(4) . . ?
O1 C3 C4 123.9(4) . . ?
O1 C3 C2 115.9(4) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C39 120.9(4) . . ?
C5 C4 C39 121.3(4) . . ?
C6 C5 C4 124.8(4) . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 C8 123.1(4) . . ?
C7 C6 C8 118.7(4) . . ?
O2 C7 C6 121.2(4) . . ?
O2 C7 C2 120.6(4) . . ?
C6 C7 C2 118.2(4) . . ?
C6 C8 C9 111.0(3) . . ?
C6 C8 C44 112.9(4) . . ?
C9 C8 C44 112.8(4) . . ?
C14 C9 C10 117.4(4) . . ?
C14 C9 C8 120.9(4) . . ?
C10 C9 C8 121.8(4) . . ?
C11 C10 C9 125.1(4) . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 C48 124.3(4) . . ?
C12 C11 C48 117.6(4) . . ?
O4 C12 C11 121.3(4) . . ?
O4 C12 C13 120.3(4) . . ?
C11 C12 C13 118.4(4) . . ?
C12 C13 C15 120.7(4) . . ?
C12 C13 C14 121.0(4) . . ?
C15 C13 C14 118.0(4) . . ?
O3 C14 C9 124.5(4) . . ?
O3 C14 C13 115.4(4) . . ?
C9 C14 C13 120.0(4) . . ?
N4 C15 C13 121.9(4) . . ?
N4 C16 C17 112.5(4) . . ?
C16 C17 C18 109.3(4) . . ?
C17 C18 C19 114.3(4) . . ?
N3 C19 C18 110.5(3) . . ?
N3 C20 C21 122.0(4) . . ?
C20 C21 C22 118.4(4) . . ?
C20 C21 C26 120.7(4) . . ?
C22 C21 C26 120.8(4) . . ?
O8 C22 C23 122.8(4) . . ?
O8 C22 C21 117.2(3) . . ?
C23 C22 C21 120.0(4) . . ?
C22 C23 C24 117.8(4) . . ?
C22 C23 C48 121.6(4) . 2_655 ?
C24 C23 C48 120.6(3) . 2_655 ?
C25 C24 C23 125.2(4) . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 C27 122.7(3) . . ?
C26 C25 C27 119.6(4) . . ?
O7 C26 C25 120.9(4) . . ?
O7 C26 C21 120.7(4) . . ?
C25 C26 C21 118.4(4) . . ?
C25 C27 C28 111.5(3) . . ?
C25 C27 C53 112.3(3) . . ?
C28 C27 C53 113.3(3) . . ?
C33 C28 C29 116.6(4) . . ?
C33 C28 C27 121.7(3) . . ?
C29 C28 C27 121.7(4) . . ?
C30 C29 C28 124.6(4) . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 C39 122.5(4) . 2_655 ?
C31 C30 C39 118.3(3) . 2_655 ?
O5 C31 C30 122.0(4) . . ?
O5 C31 C32 120.3(4) . . ?
C30 C31 C32 117.8(4) . . ?
C34 C32 C33 120.0(4) . . ?
C34 C32 C31 119.8(4) . . ?
C33 C32 C31 120.2(4) . . ?
O6 C33 C28 122.8(4) . . ?
O6 C33 C32 115.6(3) . . ?
C28 C33 C32 121.6(3) . . ?
N2 C34 C32 123.4(4) . . ?
N2 C35 C36 113.3(4) . . ?
C37 C36 C35 113.2(4) . . ?
C38 C37 C36 113.3(4) . . ?
N1 C38 C37 114.0(4) . . ?
C4 C39 C30 110.4(3) . 2_655 ?
C4 C39 C40 113.1(4) . . ?
C30 C39 C40 113.6(3) 2_655 . ?
C39 C40 C41 115.8(4) . . ?
C43 C41 C42 111.2(5) . . ?
C43 C41 C40 113.3(5) . . ?
C42 C41 C40 109.2(5) . . ?
C8 C44 C45 115.4(4) . . ?
C47 C45 C46 110.8(4) . . ?
C47 C45 C44 112.6(4) . . ?
C46 C45 C44 109.3(4) . . ?
C11 C48 C23 109.3(3) . 2_655 ?
C11 C48 C49 114.8(4) . . ?
C23 C48 C49 113.7(4) 2_655 . ?
C50 C49 C48 113.3(4) . . ?
C49 C50 C52 111.3(7) . . ?
C49 C50 C51 111.0(5) . . ?
C52 C50 C51 108.7(6) . . ?
C54 C53 C27 113.8(3) . . ?
C55 C54 C56 110.5(4) . . ?
C55 C54 C53 111.0(4) . . ?
C56 C54 C53 111.4(4) . . ?
C58 C57 C62 120.0 . . ?
C58 C57 N5 121.2(5) . . ?
C62 C57 N5 118.8(5) . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C61 C60 C59 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C57 120.0 . . ?
C65 C65 C66 120.4(4) 2_655 . ?
C65 C65 Cl1 119.7(2) 2_655 . ?
C66 C65 Cl1 119.9(5) . . ?
C65 C66 C67 119.8(5) . . ?
C66 C67 C67 119.8(4) . 2_655 ?
C69 C68 C68 119.1(8) . 2_755 ?
C69 C68 Cl2 114.0(10) . . ?
C68 C68 Cl2 126.8(4) 2_755 . ?
C68 C69 C70 123.3(14) . . ?
C70 C70 C69 117.3(8) 2_755 . ?
C72 C71 C76 120.0 . . ?
C72 C71 Cl3 119.6(5) . . ?
C76 C71 Cl3 120.3(5) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 Cl4 119.1(5) . . ?
C71 C72 Cl4 120.9(5) . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
O12 N6 O13 122.6(12) . . ?
O12 N6 C77 116.3(9) . . ?
O13 N6 C77 120.9(11) . . ?
C78 C77 C82 120.0 . . ?
C78 C77 N6 116.4(8) . . ?
C82 C77 N6 123.6(8) . . ?
C77 C78 C79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C81 C82 C77 120.0 . . ?
C84 C83 C88 120.0 . . ?
C84 C83 Cl5 126.5(10) . . ?
C88 C83 Cl5 113.0(10) . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 Cl6 114.5(11) . . ?
C83 C88 Cl6 125.5(11) . . ?
 
_refine_diff_density_max    2.109
_refine_diff_density_min   -1.053
_refine_diff_density_rms    0.112




#===END


 
data_CPOC-103
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C143 H172 Cl17 N8 O18' 
_chemical_formula_weight          2893.53

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       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    14.1137(6)
_cell_length_b                    16.1576(7)
_cell_length_c                    16.9639(5)
_cell_angle_alpha                 105.394(3)
_cell_angle_beta                  92.720(3)
_cell_angle_gamma                 93.859(4)
_cell_volume                      3712.7(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used   6569
_cell_measurement_theta_min     3.9760
_cell_measurement_theta_max     67.2520
 
_exptl_crystal_description       block 
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.294          
_exptl_crystal_F_000              1519
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.08
_exptl_absorpt_coefficient_mu     3.391
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min                   0.81100
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  10.5594
_diffrn_reflns_number             25306
_diffrn_reflns_av_unetI/netI      0.0677
_diffrn_reflns_av_R_equivalents   0.0484
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          4.290
_diffrn_reflns_theta_max          67.318
_diffrn_reflns_theta_full         67.318
_diffrn_measured_fraction_theta_max   0.957
_diffrn_measured_fraction_theta_full  0.957
_diffrn_reflns_Laue_measured_fraction_max    0.957
_diffrn_reflns_Laue_measured_fraction_full   0.957
_diffrn_reflns_point_group_measured_fraction_max   0.957
_diffrn_reflns_point_group_measured_fraction_full  0.957
_reflns_number_total              12748
_reflns_number_gt                 7941
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef        0.0011(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          12748
_refine_ls_number_parameters      1054
_refine_ls_number_restraints      691
_refine_ls_R_factor_all           0.1823
_refine_ls_R_factor_gt            0.1305
_refine_ls_wR_factor_ref          0.4027
_refine_ls_wR_factor_gt           0.3639
_refine_ls_goodness_of_fit_ref    1.467
_refine_ls_restrained_S_all       1.474
_refine_ls_shift/su_max           0.040
_refine_ls_shift/su_mean          0.004
 
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 -0.12201(19) 0.90390(15) 1.1208(2) 0.0957(9) Uani 1 1 d . . . . .
Cl2 Cl -0.1169(2) 0.72294(15) 1.10982(18) 0.0925(9) Uani 1 1 d . . . . .
Cl3 Cl 0.04605(19) 0.84021(18) 1.1748(2) 0.0984(9) Uani 1 1 d . . . . .
O1 O 0.5117(3) 0.6151(4) 0.5579(2) 0.0526(13) Uani 1 1 d . . . . .
H1O H 0.502146 0.571806 0.579667 0.079 Uiso 1 1 d R U . . .
O2 O 0.3261(4) 0.8511(6) 0.5771(4) 0.096(3) Uani 1 1 d . . . . .
O3 O 0.1878(3) 0.9284(4) 0.6567(4) 0.0611(15) Uani 1 1 d . . . . .
H3O H 0.229313 0.903655 0.629662 0.092 Uiso 1 1 d R U . . .
O4 O 0.0006(3) 0.8322(3) 0.8464(2) 0.0356(9) Uani 1 1 d . . . . .
O5 O -0.0092(3) 0.7109(3) 0.9206(3) 0.0385(10) Uani 1 1 d . . . . .
H5O H -0.004572 0.752151 0.895648 0.058 Uiso 1 1 d R U . . .
O6 O 0.1693(3) 0.4684(2) 0.9065(2) 0.0338(9) Uani 1 1 d . . . . .
O7 O 0.3031(3) 0.4079(2) 0.8122(2) 0.0352(9) Uani 1 1 d . . . . .
H7O H 0.265852 0.430867 0.850886 0.053 Uiso 1 1 d R U . . .
O8 O 0.5018(3) 0.4942(3) 0.6262(3) 0.0476(12) Uani 1 1 d . . . . .
O9 O 0.0722(6) 0.4543(10) 0.4298(10) 0.196(5) Uani 1 1 d . U . . .
N2 N -0.0740(3) 0.8846(3) 0.7271(3) 0.0352(11) Uani 1 1 d . . . . .
H2 H -0.082735 0.860408 0.765949 0.042 Uiso 1 1 calc R U . . .
N3 N 0.0149(3) 0.5442(3) 0.1096(3) 0.0341(11) Uani 1 1 d . . . . .
H3 H -0.036823 0.569246 0.108524 0.041 Uiso 1 1 calc R U . . .
N4 N -0.3807(4) 0.6439(3) 0.4191(3) 0.0402(12) Uani 1 1 d . . . . .
H4 H -0.425147 0.614016 0.434692 0.048 Uiso 1 1 calc R U . . .
C1 C 0.4783(4) 0.6862(5) 0.6063(4) 0.0449(16) Uani 1 1 d . . . . .
C2 C 0.4203(5) 0.7348(7) 0.5689(4) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.3824(5) 0.8096(6) 0.6137(5) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.4064(4) 0.8396(5) 0.7000(4) 0.0459(17) Uani 1 1 d . . . . .
C5 C 0.4638(4) 0.7899(4) 0.7342(4) 0.0333(13) Uani 1 1 d . . . . .
H5 H 0.479615 0.808728 0.790291 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4995(4) 0.7136(4) 0.6905(3) 0.0322(13) Uani 1 1 d . . . . .
C7 C 0.1855(4) 0.9040(4) 0.7285(4) 0.0428(15) Uani 1 1 d . . . . .
C8 C 0.0939(4) 0.8843(4) 0.7535(4) 0.0396(14) Uani 1 1 d . . . . .
C9 C 0.0843(4) 0.8553(3) 0.8259(4) 0.0322(13) Uani 1 1 d . . . . .
C10 C 0.1696(4) 0.8537(4) 0.8743(4) 0.0345(13) Uani 1 1 d . . . . .
C11 C 0.2549(4) 0.8729(3) 0.8469(4) 0.0351(13) Uani 1 1 d . . . . .
H11 H 0.309517 0.869344 0.878343 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2670(4) 0.8983(4) 0.7731(5) 0.0447(16) Uani 1 1 d . . . . .
C13 C 0.0785(4) 0.6806(4) 0.9278(3) 0.0314(12) Uani 1 1 d . . . . .
C14 C 0.0794(4) 0.5902(4) 0.9169(3) 0.0299(12) Uani 1 1 d . . . . .
C15 C 0.1684(4) 0.5519(3) 0.9195(3) 0.0271(11) Uani 1 1 d . . . . .
C16 C 0.2535(4) 0.6073(3) 0.9369(3) 0.0248(11) Uani 1 1 d . . . . .
C17 C 0.2472(4) 0.6940(3) 0.9487(3) 0.0258(11) Uani 1 1 d . . . . .
H17 H 0.303661 0.729363 0.960136 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1617(4) 0.7340(3) 0.9448(3) 0.0293(12) Uani 1 1 d . . . . .
C19 C 0.3638(4) 0.4700(3) 0.7979(3) 0.0299(12) Uani 1 1 d . . . . .
C20 C 0.4015(4) 0.4524(3) 0.7187(4) 0.0313(12) Uani 1 1 d . . . . .
C21 C 0.4682(4) 0.5133(4) 0.6989(3) 0.0348(13) Uani 1 1 d . . . . .
C22 C 0.4927(4) 0.5923(3) 0.7571(3) 0.0278(12) Uani 1 1 d . . . . .
C23 C 0.4515(4) 0.6071(3) 0.8318(3) 0.0254(11) Uani 1 1 d . . . . .
H23 H 0.466471 0.660541 0.869279 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3896(4) 0.5483(3) 0.8552(3) 0.0246(11) Uani 1 1 d . . . . .
C25 C 0.3663(5) 0.9202(5) 0.7496(5) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.357826 0.956268 0.712004 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1607(4) 0.8304(3) 0.9560(3) 0.0321(13) Uani 1 1 d . . . . .
H26 H 0.097852 0.845802 0.974256 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3491(4) 0.5680(3) 0.9395(3) 0.0262(11) Uani 1 1 d . . . . .
H27 H 0.335495 0.512467 0.951347 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5578(4) 0.6608(3) 0.7336(3) 0.0293(12) Uani 1 1 d . . . . .
H28 H 0.599218 0.629534 0.693162 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6235(4) 0.7161(3) 0.8053(3) 0.0276(11) Uani 1 1 d . . . . .
H29A H 0.584860 0.741754 0.849743 0.033 Uiso 1 1 calc R U . . .
H29B H 0.655655 0.762667 0.788014 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6987(4) 0.6669(4) 0.8378(4) 0.0377(14) Uani 1 1 d . . . . .
H30 H 0.669030 0.611293 0.840847 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7799(6) 0.6508(7) 0.7793(5) 0.073(3) Uani 1 1 d . . . . .
H31A H 0.753429 0.627834 0.723975 0.110 Uiso 1 1 calc R U . . .
H31B H 0.819850 0.610531 0.793602 0.110 Uiso 1 1 calc R U . . .
H31C H 0.816900 0.704180 0.783945 0.110 Uiso 1 1 calc R U . . .
C32 C 0.7417(6) 0.7164(7) 0.9218(5) 0.076(3) Uani 1 1 d . . . . .
H32A H 0.768128 0.772032 0.919778 0.115 Uiso 1 1 calc R U . . .
H32B H 0.791013 0.685306 0.938559 0.115 Uiso 1 1 calc R U . . .
H32C H 0.693222 0.723182 0.960290 0.115 Uiso 1 1 calc R U . . .
C33 C 0.4314(5) 0.9743(4) 0.8204(6) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.491755 0.987827 0.799780 0.074 Uiso 1 1 calc R U . . .
H33B H 0.443524 0.940348 0.858644 0.074 Uiso 1 1 calc R U . . .
C34 C 0.3924(5) 1.0591(5) 0.8672(8) 0.085(3) Uani 1 1 d . . . . .
H34 H 0.333799 1.045058 0.891440 0.102 Uiso 1 1 calc R U . . .
C35 C 0.4643(6) 1.1081(5) 0.9360(8) 0.092(4) Uani 1 1 d . . . . .
H35A H 0.522738 1.121125 0.913383 0.139 Uiso 1 1 calc R U . . .
H35B H 0.475974 1.073361 0.972868 0.139 Uiso 1 1 calc R U . . .
H35C H 0.439651 1.160670 0.965240 0.139 Uiso 1 1 calc R U . . .
C36 C 0.3695(7) 1.1143(6) 0.8114(11) 0.131(6) Uani 1 1 d . . . . .
H36A H 0.426600 1.130260 0.788561 0.196 Uiso 1 1 calc R U . . .
H36B H 0.342768 1.165197 0.841899 0.196 Uiso 1 1 calc R U . . .
H36C H 0.324368 1.082556 0.767937 0.196 Uiso 1 1 calc R U . . .
C37 C 0.2343(4) 0.8849(4) 1.0235(4) 0.0399(15) Uani 1 1 d . . . . .
H37A H 0.224511 0.869412 1.074123 0.048 Uiso 1 1 calc R U . . .
H37B H 0.297757 0.870843 1.007854 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2287(5) 0.9818(4) 1.0389(5) 0.0498(17) Uani 1 1 d . . . . .
H38 H 0.239463 0.997093 0.987663 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3090(6) 1.0297(6) 1.1043(7) 0.080(3) Uani 1 1 d . . . . .
H39A H 0.369546 1.011401 1.086113 0.121 Uiso 1 1 calc R U . . .
H39B H 0.298598 1.016467 1.155279 0.121 Uiso 1 1 calc R U . . .
H39C H 0.308562 1.090642 1.111773 0.121 Uiso 1 1 calc R U . . .
C40 C 0.1322(5) 1.0098(5) 1.0666(6) 0.064(2) Uani 1 1 d . . . . .
H40A H 0.135804 1.071440 1.086504 0.096 Uiso 1 1 calc R U . . .
H40B H 0.114419 0.984613 1.109555 0.096 Uiso 1 1 calc R U . . .
H40C H 0.085473 0.991050 1.021142 0.096 Uiso 1 1 calc R U . . .
C41 C 0.4201(4) 0.6210(3) 1.0079(3) 0.0265(11) Uani 1 1 d . . . . .
H41A H 0.431493 0.678145 1.000324 0.032 Uiso 1 1 calc R U . . .
H41B H 0.480036 0.594524 1.002867 0.032 Uiso 1 1 calc R U . . .
C42 C 0.3885(4) 0.6298(3) 1.0951(3) 0.0278(12) Uani 1 1 d . . . . .
H42 H 0.328207 0.656909 1.099850 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4615(5) 0.6877(4) 1.1577(4) 0.0437(15) Uani 1 1 d . . . . .
H43A H 0.522998 0.666028 1.149469 0.066 Uiso 1 1 calc R U . . .
H43B H 0.444036 0.688620 1.211876 0.066 Uiso 1 1 calc R U . . .
H43C H 0.463648 0.745013 1.151194 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3724(5) 0.5427(4) 1.1133(4) 0.0371(14) Uani 1 1 d . . . . .
H44A H 0.317475 0.511039 1.080898 0.056 Uiso 1 1 calc R U . . .
H44B H 0.362242 0.551350 1.170408 0.056 Uiso 1 1 calc R U . . .
H44C H 0.427201 0.510957 1.100169 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1274(5) 0.6432(5) 0.2149(4) 0.0501(18) Uani 1 1 d . . . . .
C50 C 0.1052(4) 0.5980(4) 0.1253(4) 0.0398(14) Uani 1 1 d . . . . .
H50A H 0.102699 0.640742 0.094644 0.048 Uiso 1 1 calc R U . . .
H50B H 0.156212 0.562188 0.105587 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0131(4) 0.8989(4) 0.7090(4) 0.0353(13) Uani 1 1 d . . . . .
H51 H 0.022409 0.920036 0.663839 0.042 Uiso 1 1 calc R U . . .
C52 C -0.1579(4) 0.9068(4) 0.6860(4) 0.0414(15) Uani 1 1 d . . . . .
H52A H -0.137624 0.934982 0.645067 0.050 Uiso 1 1 calc R U . . .
H52B H -0.190901 0.947481 0.725868 0.050 Uiso 1 1 calc R U . . .
C53 C -0.2269(5) 0.8285(5) 0.6447(4) 0.0497(17) Uani 1 1 d . . . . .
H53A H -0.248547 0.801695 0.686114 0.060 Uiso 1 1 calc R U . . .
H53B H -0.282049 0.848078 0.620801 0.060 Uiso 1 1 calc R U . . .
C54 C -0.1857(5) 0.7630(6) 0.5799(5) 0.062(2) Uani 1 1 d . . . . .
H54A H -0.134073 0.740180 0.605085 0.074 Uiso 1 1 calc R U . . .
H54B H -0.158354 0.791562 0.541626 0.074 Uiso 1 1 calc R U . . .
C55 C -0.2538(5) 0.6878(5) 0.5315(5) 0.0524(18) Uani 1 1 d . . . . .
H55A H -0.218077 0.645750 0.495710 0.063 Uiso 1 1 calc R U . . .
H55B H -0.284068 0.660273 0.569192 0.063 Uiso 1 1 calc R U . . .
C56 C -0.3296(5) 0.7164(4) 0.4806(4) 0.0424(15) Uani 1 1 d . . . . .
H56A H -0.374703 0.746892 0.516567 0.051 Uiso 1 1 calc R U . . .
H56B H -0.299999 0.756027 0.453234 0.051 Uiso 1 1 calc R U . . .
C57 C -0.0081(4) 0.5389(4) 0.9028(3) 0.0312(12) Uani 1 1 d . . . . .
H57 H -0.064013 0.566219 0.902413 0.037 Uiso 1 1 calc R U . . .
C58 C 0.3623(4) 0.3778(4) 0.6581(4) 0.0372(14) Uani 1 1 d . . . . .
H58 H 0.319446 0.340808 0.675018 0.045 Uiso 1 1 calc R U . . .
C59 C -0.0541(7) 0.8165(5) 1.1052(5) 0.066(2) Uani 1 1 d . . . . .
H59 H -0.031360 0.806586 1.050033 0.079 Uiso 1 1 calc R U . . .
C60 C -0.1546(6) 0.3916(6) 0.2746(11) 0.090(6) Uani 0.5 1 d D U P A 1
H60 H -0.170570 0.380575 0.215624 0.108 Uiso 0.5 1 calc R U P A 1
Cl6 Cl -0.1489(7) 0.4994(6) 0.3180(9) 0.214(6) Uani 0.5 1 d D U P A 1
Cl7 Cl -0.0462(4) 0.3580(4) 0.2882(3) 0.0953(16) Uani 0.5 1 d D . P A 1
Cl8 Cl -0.2424(5) 0.3463(10) 0.3153(8) 0.242(8) Uani 0.5 1 d D . P A 1
C45A C 0.3882(8) 0.6782(8) 0.4777(7) 0.021(2) Uani 0.5 1 d . U P B 1
H45A H 0.409614 0.624068 0.456299 0.026 Uiso 0.5 1 calc R U P B 1
N1A N 0.3311(7) 0.7116(7) 0.4357(5) 0.025(2) Uani 0.5 1 d . U P B 1
H1A H 0.312406 0.761334 0.458796 0.030 Uiso 0.5 1 calc R U P B 1
C46A C 0.2968(8) 0.6709(7) 0.3527(6) 0.026(2) Uani 0.5 1 d . U P B 1
H46A H 0.338027 0.626819 0.328226 0.031 Uiso 0.5 1 calc R U P B 1
H46B H 0.297923 0.713187 0.321402 0.031 Uiso 0.5 1 calc R U P B 1
C47A C 0.1975(8) 0.6312(8) 0.3498(6) 0.031(2) Uani 0.5 1 d . U P B 1
H47A H 0.157105 0.675825 0.374790 0.037 Uiso 0.5 1 calc R U P B 1
H47B H 0.197105 0.589873 0.382118 0.037 Uiso 0.5 1 calc R U P B 1
C48A C 0.1556(7) 0.5857(7) 0.2630(6) 0.024(2) Uani 0.5 1 d . U P B 1
H48A H 0.202238 0.549782 0.234296 0.029 Uiso 0.5 1 calc R U P B 1
H48B H 0.100349 0.548187 0.266777 0.029 Uiso 0.5 1 calc R U P B 1
C45B C 0.3987(11) 0.7288(14) 0.4904(9) 0.052(4) Uani 0.5 1 d . U P B 2
H45B H 0.421366 0.681089 0.454820 0.062 Uiso 0.5 1 calc R U P B 2
N1B N 0.3510(10) 0.7770(14) 0.4520(9) 0.076(5) Uani 0.5 1 d . . P B 2
H1B H 0.330642 0.822957 0.482357 0.091 Uiso 0.5 1 calc R U P B 2
C46B C 0.3305(12) 0.7600(12) 0.3659(9) 0.060(4) Uani 0.5 1 d . . P B 2
H46C H 0.372394 0.718569 0.337171 0.072 Uiso 0.5 1 calc R U P B 2
H46D H 0.342232 0.812709 0.349512 0.072 Uiso 0.5 1 calc R U P B 2
C47B C 0.2282(12) 0.7249(13) 0.3423(9) 0.068(5) Uani 0.5 1 d . . P B 2
H47C H 0.186771 0.770551 0.361564 0.081 Uiso 0.5 1 calc R U P B 2
H47D H 0.212844 0.679849 0.368823 0.081 Uiso 0.5 1 calc R U P B 2
C48B C 0.2102(13) 0.6881(12) 0.2485(11) 0.068(4) Uani 0.5 1 d . . P B 2
H48C H 0.257376 0.697184 0.214513 0.081 Uiso 0.5 1 calc R U P B 2
Cl1A Cl 0.2346(5) 0.9765(4) 0.4604(5) 0.100(2) Uani 0.5 1 d D U P C 2
Cl2A Cl 0.4234(8) 1.0124(6) 0.3795(5) 0.106(3) Uani 0.5 1 d D U P C 2
C1A C 0.3229(9) 1.0470(9) 0.5144(10) 0.061(4) Uani 0.5 1 d D U P C 2
C2A C 0.4067(10) 1.0630(12) 0.4783(11) 0.064(5) Uani 0.5 1 d D U P C 2
C3A C 0.4769(11) 1.1215(9) 0.5243(9) 0.075(4) Uani 0.5 1 d D U P C 2
H3A H 0.532184 1.133229 0.500139 0.090 Uiso 0.5 1 calc R U P C 2
C4A C 0.4670(12) 1.1636(11) 0.6063(10) 0.085(5) Uani 0.5 1 d D U P C 2
H4A H 0.516139 1.201386 0.637027 0.102 Uiso 0.5 1 calc R U P C 2
C5A C 0.3839(12) 1.1487(11) 0.6410(10) 0.090(5) Uani 0.5 1 d D U P C 2
H5A H 0.375640 1.177362 0.695224 0.108 Uiso 0.5 1 calc R U P C 2
C6A C 0.3126(13) 1.0908(10) 0.5947(9) 0.092(5) Uani 0.5 1 d D U P C 2
H6A H 0.256231 1.081132 0.618422 0.110 Uiso 0.5 1 calc R U P C 2
Cl1B Cl -0.0669(11) 0.8431(12) 0.3779(8) 0.236(7) Uani 0.5 1 d D U P D 2
Cl2B Cl -0.1170(7) 0.6655(15) 0.3189(7) 0.256(10) Uani 0.5 1 d D U P D 2
C1B C -0.0191(13) 0.7810(16) 0.4277(12) 0.150(9) Uani 0.5 1 d D U P D 2
C2B C -0.0437(17) 0.6963(15) 0.4007(14) 0.164(10) Uani 0.5 1 d D U P D 2
C3B C -0.0059(16) 0.6416(18) 0.4357(13) 0.164(9) Uani 0.5 1 d D U P D 2
H3B H -0.019731 0.582656 0.413215 0.197 Uiso 0.5 1 calc R U P D 2
C4B C 0.0527(18) 0.670(2) 0.5037(14) 0.179(10) Uani 0.5 1 d D U P D 2
H4B H 0.074946 0.631852 0.530824 0.215 Uiso 0.5 1 calc R U P D 2
C5B C 0.079(2) 0.755(2) 0.5327(13) 0.166(11) Uani 0.5 1 d D U P D 2
H5B H 0.122205 0.774931 0.578259 0.199 Uiso 0.5 1 calc R U P D 2
C6B C 0.0436(19) 0.813(2) 0.4955(15) 0.189(13) Uani 0.5 1 d D U P D 2
H6B H 0.060998 0.871313 0.515259 0.226 Uiso 0.5 1 calc R U P D 2
Cl1C Cl 0.3493(4) 0.8979(3) 0.2551(3) 0.0770(13) Uani 0.5 1 d D U P E 1
Cl2C Cl 0.1836(3) 0.8699(2) 0.3625(3) 0.0701(12) Uani 0.5 1 d D U P E 1
C1C C 0.3508(6) 0.9560(6) 0.3546(8) 0.049(3) Uani 0.5 1 d D U P E 1
C2C C 0.2780(7) 0.9442(7) 0.4028(7) 0.042(3) Uani 0.5 1 d D U P E 1
C3C C 0.2857(11) 0.9937(9) 0.4850(8) 0.058(4) Uani 0.5 1 d D U P E 1
H3C H 0.238013 0.986171 0.519060 0.070 Uiso 0.5 1 calc R U P E 1
C4C C 0.3616(12) 1.0529(11) 0.5166(12) 0.063(4) Uani 0.5 1 d D U P E 1
H4C H 0.365158 1.084652 0.571208 0.076 Uiso 0.5 1 calc R U P E 1
C5C C 0.4331(13) 1.0650(12) 0.4662(11) 0.063(5) Uani 0.5 1 d D U P E 1
H5C H 0.484489 1.105417 0.486784 0.076 Uiso 0.5 1 calc R U P E 1
C6C C 0.4275(10) 1.0169(10) 0.3855(11) 0.043(5) Uani 0.5 1 d D U P E 1
H6C H 0.475026 1.025125 0.351574 0.052 Uiso 0.5 1 calc R U P E 1
Cl1D Cl -0.0130(6) 0.9592(6) 0.4874(5) 0.137(3) Uani 0.5 1 d D U P F 1
Cl2D Cl 0.0626(5) 0.7965(6) 0.5088(4) 0.113(3) Uani 0.5 1 d D U P F 1
C1D C -0.0527(10) 0.8744(11) 0.4246(9) 0.120(7) Uani 0.5 1 d D U P F 1
C2D C -0.0150(14) 0.7951(11) 0.4362(12) 0.109(7) Uani 0.5 1 d D U P F 1
C3D C -0.0514(15) 0.7149(15) 0.3780(11) 0.110(6) Uani 0.5 1 d D U P F 1
H3D H -0.029642 0.663368 0.383142 0.132 Uiso 0.5 1 calc R U P F 1
C4D C -0.1212(16) 0.7135(13) 0.3121(14) 0.079(5) Uani 0.5 1 d D U P F 1
H4D H -0.141866 0.661255 0.274712 0.095 Uiso 0.5 1 calc R U P F 1
C5D C -0.1596(16) 0.7917(10) 0.3031(12) 0.109(6) Uani 0.5 1 d D U P F 1
H5D H -0.208039 0.788686 0.262973 0.131 Uiso 0.5 1 calc R U P F 1
C6D C -0.1227(11) 0.8749(11) 0.3565(9) 0.082(5) Uani 0.5 1 d D U P F 1
H6D H -0.142091 0.926085 0.348409 0.098 Uiso 0.5 1 calc R U P F 1
 
 
_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 C59 1.729(8) . ?
Cl2 C59 1.722(9) . ?
Cl3 C59 1.751(10) . ?
O1 C1 1.350(9) . ?
O2 C3 1.308(9) . ?
O3 C7 1.377(8) . ?
O4 C9 1.305(7) . ?
O5 C13 1.373(7) . ?
O6 C15 1.309(6) . ?
O7 C19 1.354(7) . ?
O8 C21 1.309(7) . ?
N2 C51 1.301(8) . ?
N2 C52 1.458(8) . ?
N3 C57 1.299(7) 2_566 ?
N3 C50 1.464(7) . ?
N4 C58 1.307(8) 2_566 ?
N4 C56 1.465(8) . ?
C1 C6 1.390(9) . ?
C1 C2 1.411(10) . ?
C2 C45B 1.329(16) . ?
C2 C3 1.400(13) . ?
C2 C45A 1.601(14) . ?
C3 C4 1.431(11) . ?
C4 C5 1.388(8) . ?
C4 C25 1.513(11) . ?
C5 C6 1.399(9) . ?
C6 C28 1.519(8) . ?
C7 C12 1.368(9) . ?
C7 C8 1.422(9) . ?
C8 C51 1.406(8) . ?
C8 C9 1.435(9) . ?
C9 C10 1.431(8) . ?
C10 C11 1.357(8) . ?
C10 C26 1.539(9) . ?
C11 C12 1.431(9) . ?
C12 C25 1.519(9) . ?
C13 C18 1.381(8) . ?
C13 C14 1.424(8) . ?
C14 C57 1.413(8) . ?
C14 C15 1.440(8) . ?
C15 C16 1.419(7) . ?
C16 C17 1.372(7) . ?
C16 C27 1.532(7) . ?
C17 C18 1.413(7) . ?
C18 C26 1.518(8) . ?
C19 C24 1.389(8) . ?
C19 C20 1.433(8) . ?
C20 C58 1.419(8) . ?
C20 C21 1.431(8) . ?
C21 C22 1.402(8) . ?
C22 C23 1.388(8) . ?
C22 C28 1.537(8) . ?
C23 C24 1.395(8) . ?
C24 C27 1.527(7) . ?
C25 C33 1.510(12) . ?
C26 C37 1.547(8) . ?
C27 C41 1.527(8) . ?
C28 C29 1.530(8) . ?
C29 C30 1.535(8) . ?
C30 C32 1.512(10) . ?
C30 C31 1.541(10) . ?
C33 C34 1.542(11) . ?
C34 C36 1.501(16) . ?
C34 C35 1.519(15) . ?
C37 C38 1.525(9) . ?
C38 C40 1.520(10) . ?
C38 C39 1.557(10) . ?
C41 C42 1.539(7) . ?
C42 C43 1.517(8) . ?
C42 C44 1.523(8) . ?
C49 C48B 1.35(2) . ?
C49 C48A 1.452(12) . ?
C49 C50 1.510(9) . ?
C52 C53 1.530(10) . ?
C53 C54 1.480(10) . ?
C54 C55 1.520(10) . ?
C55 C56 1.514(10) . ?
C60 Cl8 1.665(10) . ?
C60 Cl7 1.684(10) . ?
C60 Cl6 1.697(10) . ?
C45A N1A 1.289(16) . ?
N1A C46A 1.431(13) . ?
C46A C47A 1.494(15) . ?
C47A C48A 1.530(14) . ?
C45B N1B 1.33(2) . ?
N1B C46B 1.43(2) . ?
C46B C47B 1.51(2) . ?
C47B C48B 1.55(2) . ?
Cl1A C1A 1.684(17) . ?
Cl2A C2A 1.694(18) . ?
C1A C6A 1.378(15) . ?
C1A C2A 1.397(15) . ?
C2A C3A 1.376(14) . ?
C3A C4A 1.395(14) . ?
C4A C5A 1.372(15) . ?
C5A C6A 1.384(15) . ?
Cl1B C1B 1.63(3) . ?
Cl2B C2B 1.63(2) . ?
C1B C6B 1.377(9) . ?
C1B C2B 1.338(18) . ?
C2B C3B 1.316(17) . ?
C3B C4B 1.343(17) . ?
C4B C5B 1.350(18) . ?
C5B C6B 1.358(18) . ?
Cl1C C1C 1.700(13) . ?
Cl2C C2C 1.717(12) . ?
C1C C2C 1.377(12) . ?
C1C C6C 1.394(13) . ?
C2C C3C 1.407(13) . ?
C3C C4C 1.372(14) . ?
C4C C5C 1.390(14) . ?
C5C C6C 1.378(15) . ?
Cl1D Cl1D 1.294(16) 2_576 ?
Cl1D C1D 1.547(18) . ?
Cl2D C2D 1.603(19) . ?
C1D C2D 1.476(17) . ?
C1D C6D 1.487(17) . ?
C2D C3D 1.449(17) . ?
C3D C4D 1.450(17) . ?
C4D C5D 1.450(17) . ?
C5D C6D 1.453(16) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C51 N2 C52 124.5(6) . . ?
C57 N3 C50 124.1(5) 2_566 . ?
C58 N4 C56 123.5(5) 2_566 . ?
O1 C1 C6 122.9(6) . . ?
O1 C1 C2 118.0(6) . . ?
C6 C1 C2 119.1(7) . . ?
C45B C2 C3 106.3(11) . . ?
C45B C2 C1 130.9(11) . . ?
C3 C2 C1 122.4(6) . . ?
C3 C2 C45A 127.9(7) . . ?
C1 C2 C45A 108.1(8) . . ?
O2 C3 C2 120.5(7) . . ?
O2 C3 C4 120.7(8) . . ?
C2 C3 C4 118.8(6) . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 C25 123.4(6) . . ?
C3 C4 C25 119.7(6) . . ?
C4 C5 C6 124.8(6) . . ?
C1 C6 C5 118.0(6) . . ?
C1 C6 C28 120.6(6) . . ?
C5 C6 C28 121.3(5) . . ?
C12 C7 O3 121.8(6) . . ?
C12 C7 C8 121.7(6) . . ?
O3 C7 C8 116.4(5) . . ?
C51 C8 C7 118.8(6) . . ?
C51 C8 C9 120.5(6) . . ?
C7 C8 C9 120.6(5) . . ?
O4 C9 C10 122.0(5) . . ?
O4 C9 C8 120.8(5) . . ?
C10 C9 C8 117.2(5) . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 C26 122.5(5) . . ?
C9 C10 C26 118.3(5) . . ?
C10 C11 C12 124.7(6) . . ?
C7 C12 C11 116.4(6) . . ?
C7 C12 C25 123.6(6) . . ?
C11 C12 C25 120.0(6) . . ?
O5 C13 C18 122.4(5) . . ?
O5 C13 C14 116.3(5) . . ?
C18 C13 C14 121.3(5) . . ?
C57 C14 C13 119.0(5) . . ?
C57 C14 C15 120.8(5) . . ?
C13 C14 C15 120.2(5) . . ?
O6 C15 C16 121.7(5) . . ?
O6 C15 C14 120.2(5) . . ?
C16 C15 C14 118.1(5) . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 C27 122.4(5) . . ?
C15 C16 C27 119.0(5) . . ?
C16 C17 C18 125.3(5) . . ?
C13 C18 C17 116.5(5) . . ?
C13 C18 C26 121.3(5) . . ?
C17 C18 C26 122.2(5) . . ?
O7 C19 C24 123.5(5) . . ?
O7 C19 C20 116.9(5) . . ?
C24 C19 C20 119.7(5) . . ?
C58 C20 C21 121.1(5) . . ?
C58 C20 C19 117.7(5) . . ?
C21 C20 C19 120.9(5) . . ?
O8 C21 C22 122.5(5) . . ?
O8 C21 C20 118.9(5) . . ?
C22 C21 C20 118.6(5) . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 C28 122.9(5) . . ?
C21 C22 C28 118.9(5) . . ?
C22 C23 C24 125.3(5) . . ?
C19 C24 C23 117.4(5) . . ?
C19 C24 C27 120.1(5) . . ?
C23 C24 C27 122.4(5) . . ?
C4 C25 C33 115.1(5) . . ?
C4 C25 C12 110.0(6) . . ?
C33 C25 C12 113.9(7) . . ?
C18 C26 C10 111.6(4) . . ?
C18 C26 C37 113.6(5) . . ?
C10 C26 C37 111.9(5) . . ?
C24 C27 C41 113.0(4) . . ?
C24 C27 C16 110.5(4) . . ?
C41 C27 C16 113.5(4) . . ?
C6 C28 C29 113.2(5) . . ?
C6 C28 C22 110.3(5) . . ?
C29 C28 C22 113.4(5) . . ?
C28 C29 C30 114.4(5) . . ?
C32 C30 C29 111.9(6) . . ?
C32 C30 C31 107.9(6) . . ?
C29 C30 C31 109.9(5) . . ?
C25 C33 C34 114.6(6) . . ?
C36 C34 C35 110.2(8) . . ?
C36 C34 C33 111.7(10) . . ?
C35 C34 C33 109.7(6) . . ?
C38 C37 C26 113.6(5) . . ?
C40 C38 C37 112.3(6) . . ?
C40 C38 C39 110.3(6) . . ?
C37 C38 C39 108.9(6) . . ?
C27 C41 C42 114.7(4) . . ?
C43 C42 C44 110.1(5) . . ?
C43 C42 C41 110.1(5) . . ?
C44 C42 C41 112.1(4) . . ?
C48B C49 C50 125.9(10) . . ?
C48A C49 C50 113.2(7) . . ?
N3 C50 C49 112.9(5) . . ?
N2 C51 C8 124.1(6) . . ?
N2 C52 C53 113.0(5) . . ?
C54 C53 C52 114.2(6) . . ?
C53 C54 C55 116.3(6) . . ?
C56 C55 C54 111.9(6) . . ?
N4 C56 C55 112.5(5) . . ?
N3 C57 C14 123.7(5) 2_566 . ?
N4 C58 C20 126.3(6) 2_566 . ?
Cl2 C59 Cl1 113.5(5) . . ?
Cl2 C59 Cl3 110.6(5) . . ?
Cl1 C59 Cl3 110.2(5) . . ?
Cl8 C60 Cl7 115.4(9) . . ?
Cl8 C60 Cl6 107.5(9) . . ?
Cl7 C60 Cl6 108.0(7) . . ?
N1A C45A C2 116.4(10) . . ?
C45A N1A C46A 123.9(10) . . ?
N1A C46A C47A 110.4(9) . . ?
C46A C47A C48A 113.7(9) . . ?
C49 C48A C47A 114.6(9) . . ?
C2 C45B N1B 133.2(18) . . ?
C45B N1B C46B 126.6(19) . . ?
N1B C46B C47B 110.8(13) . . ?
C46B C47B C48B 111.5(13) . . ?
C49 C48B C47B 121.3(14) . . ?
C6A C1A C2A 119.1(11) . . ?
C6A C1A Cl1A 120.2(11) . . ?
C2A C1A Cl1A 120.7(10) . . ?
C3A C2A C1A 119.0(11) . . ?
C3A C2A Cl2A 119.5(11) . . ?
C1A C2A Cl2A 121.5(10) . . ?
C2A C3A C4A 121.5(13) . . ?
C5A C4A C3A 119.2(13) . . ?
C4A C5A C6A 119.5(13) . . ?
C1A C6A C5A 121.6(13) . . ?
C6B C1B C2B 120.0(15) . . ?
C6B C1B Cl1B 122.6(15) . . ?
C2B C1B Cl1B 117.3(14) . . ?
C3B C2B C1B 121.1(15) . . ?
C3B C2B Cl2B 122.7(16) . . ?
C1B C2B Cl2B 116.0(14) . . ?
C2B C3B C4B 120.2(18) . . ?
C3B C4B C5B 120.1(17) . . ?
C4B C5B C6B 120.3(17) . . ?
C1B C6B C5B 118.0(17) . . ?
C2C C1C C6C 121.2(10) . . ?
C2C C1C Cl1C 121.1(8) . . ?
C6C C1C Cl1C 117.8(10) . . ?
C1C C2C C3C 117.4(9) . . ?
C1C C2C Cl2C 120.0(8) . . ?
C3C C2C Cl2C 122.6(9) . . ?
C4C C3C C2C 122.0(12) . . ?
C3C C4C C5C 119.5(13) . . ?
C6C C5C C4C 119.7(13) . . ?
C5C C6C C1C 120.3(13) . . ?
Cl1D Cl1D C1D 155.7(12) 2_576 . ?
C2D C1D C6D 123.3(11) . . ?
C2D C1D Cl1D 115.7(11) . . ?
C6D C1D Cl1D 121.0(11) . . ?
C3D C2D C1D 116.6(12) . . ?
C3D C2D Cl2D 121.1(12) . . ?
C1D C2D Cl2D 122.3(11) . . ?
C4D C3D C2D 121.2(15) . . ?
C3D C4D C5D 121.5(14) . . ?
C4D C5D C6D 120.2(14) . . ?
C5D C6D C1D 117.0(13) . . ?
 
_refine_diff_density_max    1.920
_refine_diff_density_min   -0.865
_refine_diff_density_rms    0.137



#===END

 
data_CPOC-104
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C162 H190 Cl7 N8 O16' 
_chemical_formula_weight          2753.36

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    20.5854(7)
_cell_length_b                    21.7127(9)
_cell_length_c                    34.6706(11)
_cell_angle_alpha                 90
_cell_angle_beta                  104.350(4)
_cell_angle_gamma                 90
_cell_volume                      15013.0(10)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used   6310
_cell_measurement_theta_min     4.0330
_cell_measurement_theta_max     58.8410
 
_exptl_crystal_description       block 
_exptl_crystal_colour             red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.218          
_exptl_crystal_F_000              5860
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu     1.722
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min                   0.81449
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'fine-focus sealed tube'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  10.5594
_diffrn_reflns_number             53287
_diffrn_reflns_av_unetI/netI      0.0616
_diffrn_reflns_av_R_equivalents   0.0522
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -42
_diffrn_reflns_limit_l_max        42
_diffrn_reflns_theta_min          3.618
_diffrn_reflns_theta_max          72.412
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.959
_diffrn_measured_fraction_theta_full  0.988
_diffrn_reflns_Laue_measured_fraction_max    0.959
_diffrn_reflns_Laue_measured_fraction_full   0.988
_diffrn_reflns_point_group_measured_fraction_max   0.959
_diffrn_reflns_point_group_measured_fraction_full  0.988
_reflns_number_total              28498
_reflns_number_gt                 13309
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          28498
_refine_ls_number_parameters      1874
_refine_ls_number_restraints      1134
_refine_ls_R_factor_all           0.2043
_refine_ls_R_factor_gt            0.1269
_refine_ls_wR_factor_ref          0.4217
_refine_ls_wR_factor_gt           0.3499
_refine_ls_goodness_of_fit_ref    1.263
_refine_ls_restrained_S_all       1.297
_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
Cl1A Cl 0.86863(15) 0.80615(14) 0.50162(7) 0.1365(9) Uani 1 1 d D U . . .
Cl1B Cl 0.52936(14) 0.87635(15) 0.56945(8) 0.1363(9) Uani 1 1 d D U . . .
Cl1C Cl 0.6243(3) 0.81605(19) 0.50842(9) 0.212(2) Uani 1 1 d D U . . .
Cl1D Cl 0.1288(3) 0.7877(3) 0.4540(2) 0.287(3) Uani 1 1 d D U . . .
Cl1E Cl 0.9426(2) 0.9519(5) 0.45484(15) 0.405(5) Uani 1 1 d D U . . .
O1 O 0.42289(19) 0.8410(2) 0.45646(11) 0.0700(10) Uani 1 1 d . . . . .
H1O H 0.409111 0.803325 0.459424 0.105 Uiso 1 1 d R U . . .
O2 O 0.54698(17) 0.93864(18) 0.37527(10) 0.0601(9) Uani 1 1 d . . . . .
O3 O 0.61880(18) 0.90935(17) 0.32583(11) 0.0617(9) Uani 1 1 d . . . . .
H3O H 0.593150 0.919348 0.341735 0.093 Uiso 1 1 d R U . . .
O4 O 0.68591(18) 0.71535(18) 0.28679(10) 0.0618(9) Uani 1 1 d . . . . .
O5 O 0.66905(18) 0.60249(19) 0.31095(10) 0.0648(10) Uani 1 1 d . . . . .
H5O H 0.669196 0.635493 0.296235 0.097 Uiso 1 1 d R U . . .
O6 O 0.5361(2) 0.50067(19) 0.38522(11) 0.0678(10) Uani 1 1 d . . . . .
O7 O 0.4596(2) 0.5326(2) 0.42924(11) 0.0713(11) Uani 1 1 d . . . . .
H7O H 0.481607 0.520443 0.411843 0.107 Uiso 1 1 d R U . . .
O8 O 0.3930(2) 0.7264(2) 0.46836(12) 0.0729(11) Uani 1 1 d . . . . .
O9 O 0.9309(2) 0.8915(3) 0.65505(17) 0.1080(18) Uani 1 1 d . . . . .
O10 O 1.0697(2) 0.8219(2) 0.57348(15) 0.0829(13) Uani 1 1 d . . . . .
H10 H 1.073857 0.784621 0.564406 0.124 Uiso 1 1 d R U . . .
O11 O 1.0969(2) 0.7132(2) 0.55165(12) 0.0701(11) Uani 1 1 d . . . . .
O12 O 1.02230(18) 0.51037(19) 0.56798(11) 0.0653(10) Uani 1 1 d . . . . .
H12O H 0.992905 0.497661 0.580827 0.098 Uiso 1 1 d R U . . .
O13 O 0.94469(18) 0.4636(2) 0.60862(11) 0.0670(10) Uani 1 1 d . . . . .
O14 O 0.8100(2) 0.5408(3) 0.69012(12) 0.0885(14) Uani 1 1 d . . . . .
H14 H 0.807334 0.573165 0.704892 0.133 Uiso 1 1 d R U . . .
O15 O 0.7888(3) 0.6491(3) 0.71686(13) 0.1015(18) Uani 1 1 d . . . . .
O16 O 0.8548(3) 0.8533(3) 0.69680(16) 0.111(2) Uani 1 1 d . . . . .
H16 H 0.883299 0.868459 0.684099 0.166 Uiso 1 1 d R U . . .
N1 N 0.5637(2) 0.9641(2) 0.45038(13) 0.0647(12) Uani 1 1 d . . . . .
H1N H 0.574331 0.971492 0.428356 0.078 Uiso 1 1 calc R U . . .
N2 N 0.7700(2) 0.8018(2) 0.31180(12) 0.0617(11) Uani 1 1 d . . . . .
H2N H 0.762905 0.763970 0.304630 0.074 Uiso 1 1 calc R U . . .
N3 N 0.6606(2) 0.4761(2) 0.39247(13) 0.0665(12) Uani 1 1 d . . . . .
H3N H 0.624720 0.472005 0.400741 0.080 Uiso 1 1 calc R U . . .
N4 N 0.4434(3) 0.6429(3) 0.51869(15) 0.0921(18) Uani 1 1 d . . . . .
H4N H 0.431619 0.680703 0.514079 0.111 Uiso 1 1 calc R U . . .
N5 N 0.9235(3) 0.9368(3) 0.5856(2) 0.110(2) Uani 1 1 d . . . . .
H5N H 0.909019 0.934977 0.606791 0.132 Uiso 1 1 calc R U . . .
N6 N 1.0384(2) 0.6471(2) 0.49317(14) 0.0659(12) Uani 1 1 d . . . . .
H6N H 1.060155 0.679848 0.502594 0.079 Uiso 1 1 calc R U . . .
N7 N 0.8232(2) 0.4292(3) 0.60177(13) 0.0695(14) Uani 1 1 d . . . . .
H7N H 0.858045 0.429498 0.592309 0.083 Uiso 1 1 calc R U . . .
N8 N 0.7036(3) 0.7374(4) 0.69695(16) 0.113(3) Uani 1 1 d . . . . .
H8N H 0.711520 0.698891 0.701631 0.135 Uiso 1 1 calc R U . . .
C1 C 0.4339(3) 0.8470(3) 0.41957(16) 0.0614(14) Uani 1 1 d . . . . .
C2 C 0.3990(3) 0.8145(3) 0.38686(17) 0.0604(13) Uani 1 1 d . . . . .
C1A C 0.8756(3) 0.7694(3) 0.54642(19) 0.0895(19) Uani 1 1 d D U . . .
C1B C 0.6031(3) 0.9093(3) 0.59661(18) 0.092(2) Uani 1 1 d D U . . .
C1C C 0.6165(4) 0.7840(3) 0.46221(19) 0.103(2) Uani 1 1 d D U . . .
C1D C 0.2027(6) 0.8066(5) 0.4940(4) 0.199(5) Uani 1 1 d D U . . .
C1E C 0.8669(5) 0.9689(5) 0.4242(2) 0.203(6) Uani 1 1 d D U . . .
C3 C 0.4163(2) 0.8247(3) 0.35094(17) 0.0616(14) Uani 1 1 d . . . . .
H3 H 0.393872 0.801408 0.329225 0.074 Uiso 1 1 calc R U . . .
C2A C 0.8356(3) 0.7876(4) 0.5694(2) 0.098(2) Uani 1 1 d D U . . .
H2A H 0.803345 0.817739 0.560469 0.118 Uiso 1 1 calc R U . . .
C2B C 0.5990(4) 0.9667(3) 0.6112(2) 0.102(2) Uani 1 1 d D U . . .
H2B H 0.557967 0.986977 0.606324 0.122 Uiso 1 1 calc R U . . .
C2C C 0.5680(4) 0.7454(4) 0.4465(2) 0.113(3) Uani 1 1 d D U . . .
H2C H 0.537476 0.734219 0.461036 0.136 Uiso 1 1 calc R U . . .
C2D C 0.2660(6) 0.7882(7) 0.4928(4) 0.176(4) Uani 1 1 d D U . . .
H2D H 0.272361 0.763610 0.472040 0.211 Uiso 1 1 calc R U . . .
C2E C 0.8117(4) 0.9339(6) 0.4253(3) 0.172(5) Uani 1 1 d D U . . .
H2E H 0.815627 0.900424 0.442519 0.207 Uiso 1 1 calc R U . . .
C4 C 0.4634(2) 0.8659(3) 0.34441(15) 0.0568(13) Uani 1 1 d . . . . .
C3A C 0.8424(4) 0.7614(4) 0.6063(2) 0.102(2) Uani 1 1 d D U . . .
H3A H 0.816379 0.774831 0.623014 0.123 Uiso 1 1 calc R U . . .
C3B C 0.6561(5) 0.9945(4) 0.6333(3) 0.123(3) Uani 1 1 d D U . . .
H3B H 0.653593 1.033959 0.643282 0.147 Uiso 1 1 calc R U . . .
C3C C 0.5617(4) 0.7219(4) 0.4103(2) 0.106(2) Uani 1 1 d D U . . .
H3C H 0.527005 0.694663 0.399774 0.127 Uiso 1 1 calc R U . . .
C3D C 0.3194(7) 0.8065(8) 0.5225(5) 0.207(6) Uani 1 1 d D U . . .
H3D H 0.362497 0.797957 0.520010 0.248 Uiso 1 1 calc R U . . .
C3E C 0.7519(4) 0.9489(5) 0.4010(2) 0.115(3) Uani 1 1 d D U . . .
H3E H 0.713637 0.927558 0.402971 0.138 Uiso 1 1 calc R U . . .
C5 C 0.5005(2) 0.9003(3) 0.37843(16) 0.0575(13) Uani 1 1 d . . . . .
C4A C 0.8888(4) 0.7145(4) 0.61805(19) 0.096(2) Uani 1 1 d D U . . .
H4A H 0.893346 0.696064 0.642782 0.115 Uiso 1 1 calc R U . . .
C4B C 0.7163(4) 0.9650(4) 0.6406(2) 0.115(3) Uani 1 1 d D U . . .
H4B H 0.754694 0.984299 0.655622 0.138 Uiso 1 1 calc R U . . .
C4C C 0.6053(5) 0.7375(4) 0.3892(2) 0.117(3) Uani 1 1 d D U . . .
H4C H 0.601326 0.721118 0.363901 0.141 Uiso 1 1 calc R U . . .
C4D C 0.3120(8) 0.8369(9) 0.5559(5) 0.242(7) Uani 1 1 d D U . . .
H4D H 0.348306 0.843169 0.577616 0.290 Uiso 1 1 calc R U . . .
C4E C 0.7467(5) 0.9943(5) 0.3740(3) 0.135(3) Uani 1 1 d D U . . .
H4E H 0.705211 1.003024 0.356953 0.162 Uiso 1 1 calc R U . . .
C6 C 0.4852(3) 0.8902(3) 0.41601(16) 0.0598(13) Uani 1 1 d . . . . .
C5A C 0.9272(3) 0.6954(4) 0.59418(18) 0.0860(19) Uani 1 1 d D U . . .
H5A H 0.957472 0.663341 0.602258 0.103 Uiso 1 1 calc R U . . .
C5B C 0.7203(4) 0.9071(4) 0.6260(3) 0.120(3) Uani 1 1 d D U . . .
H5B H 0.761352 0.886804 0.630924 0.144 Uiso 1 1 calc R U . . .
C5C C 0.6553(5) 0.7774(5) 0.4049(2) 0.146(4) Uani 1 1 d D U . . .
H5C H 0.684527 0.789444 0.389784 0.176 Uiso 1 1 calc R U . . .
C5D C 0.2477(8) 0.8584(9) 0.5561(5) 0.254(7) Uani 1 1 d D U . . .
H5D H 0.242247 0.884866 0.576171 0.305 Uiso 1 1 calc R U . . .
C5E C 0.8015(6) 1.0277(6) 0.3712(4) 0.175(5) Uani 1 1 d D U . . .
H5E H 0.797964 1.057507 0.351508 0.210 Uiso 1 1 calc R U . . .
C7 C 0.6005(3) 0.8528(3) 0.30957(14) 0.0545(12) Uani 1 1 d . . . . .
C6A C 0.9221(3) 0.7232(3) 0.55790(19) 0.0884(19) Uani 1 1 d D U . . .
H6A H 0.949323 0.710975 0.541520 0.106 Uiso 1 1 calc R U . . .
C6B C 0.6627(4) 0.8788(4) 0.6037(2) 0.114(3) Uani 1 1 d D U . . .
H6B H 0.664838 0.839323 0.593592 0.136 Uiso 1 1 calc R U . . .
C6C C 0.6638(4) 0.8000(5) 0.4418(2) 0.129(3) Uani 1 1 d D U . . .
H6C H 0.699931 0.825232 0.453205 0.155 Uiso 1 1 calc R U . . .
C6D C 0.1928(7) 0.8403(7) 0.5269(4) 0.204(5) Uani 1 1 d D U . . .
H6D H 0.149733 0.850170 0.528704 0.245 Uiso 1 1 calc R U . . .
C6E C 0.8609(5) 1.0170(6) 0.3974(3) 0.190(6) Uani 1 1 d D U . . .
H6E H 0.897631 1.041885 0.397446 0.228 Uiso 1 1 calc R U . . .
C8 C 0.5339(2) 0.8342(3) 0.29864(14) 0.0533(12) Uani 1 1 d . . . . .
C9 C 0.5208(3) 0.7749(3) 0.28291(13) 0.0525(12) Uani 1 1 d . . . . .
H9 H 0.476320 0.762205 0.275643 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5686(3) 0.7338(3) 0.27733(13) 0.0531(12) Uani 1 1 d . . . . .
C11 C 0.6373(3) 0.7528(3) 0.28912(13) 0.0525(12) Uani 1 1 d . . . . .
C12 C 0.6518(2) 0.8141(3) 0.30386(14) 0.0540(12) Uani 1 1 d . . . . .
C13 C 0.6072(3) 0.5949(3) 0.31733(15) 0.0588(13) Uani 1 1 d . . . . .
C14 C 0.5505(3) 0.6248(3) 0.29612(13) 0.0553(13) Uani 1 1 d . . . . .
C15 C 0.4899(3) 0.6128(3) 0.30627(14) 0.0585(13) Uani 1 1 d . . . . .
H15 H 0.451906 0.633723 0.292270 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4824(3) 0.5726(3) 0.33520(15) 0.0600(13) Uani 1 1 d . . . . .
C17 C 0.5396(3) 0.5404(3) 0.35707(14) 0.0604(14) Uani 1 1 d . . . . .
C18 C 0.6027(3) 0.5516(3) 0.34795(14) 0.0578(13) Uani 1 1 d . . . . .
C19 C 0.4296(3) 0.5877(3) 0.41774(17) 0.0666(15) Uani 1 1 d . . . . .
C20 C 0.4064(3) 0.6041(3) 0.37799(15) 0.0614(14) Uani 1 1 d . . . . .
C21 C 0.3783(3) 0.6620(3) 0.37058(16) 0.0628(14) Uani 1 1 d . . . . .
H21 H 0.362348 0.673254 0.344022 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3715(3) 0.7053(3) 0.39908(17) 0.0645(15) Uani 1 1 d . . . . .
C23 C 0.3957(3) 0.6883(3) 0.43965(16) 0.0649(15) Uani 1 1 d . . . . .
C24 C 0.4237(3) 0.6283(3) 0.44869(16) 0.0668(15) Uani 1 1 d . . . . .
C25 C 0.5186(3) 0.9227(3) 0.44985(16) 0.0604(13) Uani 1 1 d . . . . .
H25 H 0.507518 0.913867 0.473683 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7189(3) 0.8351(3) 0.31467(13) 0.0554(13) Uani 1 1 d . . . . .
H26 H 0.726914 0.875007 0.324392 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6599(3) 0.5180(3) 0.36591(15) 0.0628(14) Uani 1 1 d . . . . .
H27 H 0.699423 0.526164 0.358435 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4465(3) 0.6084(3) 0.48834(17) 0.0752(17) Uani 1 1 d . . . . .
H28 H 0.464564 0.569055 0.493146 0.090 Uiso 1 1 calc R U . . .
C29 C 0.4778(3) 0.8767(3) 0.30424(14) 0.0562(13) Uani 1 1 d . . . . .
H29 H 0.495203 0.918768 0.304781 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5542(3) 0.6681(3) 0.26221(13) 0.0543(12) Uani 1 1 d . . . . .
H30 H 0.593543 0.655149 0.253107 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4154(3) 0.5602(3) 0.34560(16) 0.0643(14) Uani 1 1 d . . . . .
H31 H 0.417979 0.518597 0.356794 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3437(3) 0.7689(3) 0.38919(17) 0.0630(14) Uani 1 1 d . . . . .
H32 H 0.326316 0.781963 0.411762 0.076 Uiso 1 1 calc R U . . .
C33 C 0.4148(3) 0.8742(3) 0.26939(16) 0.0676(16) Uani 1 1 d . . . . .
H33A H 0.393464 0.834439 0.269672 0.081 Uiso 1 1 calc R U . . .
H33B H 0.383548 0.905421 0.273605 0.081 Uiso 1 1 calc R U . . .
C34 C 0.4279(3) 0.8841(3) 0.22822(18) 0.081(2) Uani 1 1 d . . . . .
H34 H 0.453134 0.848852 0.221908 0.097 Uiso 1 1 calc R U . . .
C35 C 0.4671(4) 0.9420(4) 0.2264(2) 0.087(2) Uani 1 1 d . . . . .
H35A H 0.469311 0.949311 0.199474 0.130 Uiso 1 1 calc R U . . .
H35B H 0.511640 0.937585 0.243089 0.130 Uiso 1 1 calc R U . . .
H35C H 0.445330 0.976192 0.235578 0.130 Uiso 1 1 calc R U . . .
C36 C 0.3591(5) 0.8869(4) 0.1976(2) 0.130(4) Uani 1 1 d . . . . .
H36A H 0.365797 0.891387 0.171341 0.195 Uiso 1 1 calc R U . . .
H36B H 0.334116 0.921476 0.203521 0.195 Uiso 1 1 calc R U . . .
H36C H 0.334732 0.849646 0.199048 0.195 Uiso 1 1 calc R U . . .
C37 C 0.4943(3) 0.6614(3) 0.22627(15) 0.0615(14) Uani 1 1 d . . . . .
H37A H 0.499473 0.690197 0.205832 0.074 Uiso 1 1 calc R U . . .
H37B H 0.453841 0.672583 0.234186 0.074 Uiso 1 1 calc R U . . .
C38 C 0.4857(3) 0.5961(3) 0.20840(17) 0.0713(16) Uani 1 1 d . . . . .
H38 H 0.478114 0.568250 0.229110 0.086 Uiso 1 1 calc R U . . .
C39 C 0.5478(4) 0.5737(4) 0.1966(2) 0.094(2) Uani 1 1 d . . . . .
H39A H 0.541571 0.531641 0.187893 0.142 Uiso 1 1 calc R U . . .
H39B H 0.585856 0.576467 0.219059 0.142 Uiso 1 1 calc R U . . .
H39C H 0.555363 0.598782 0.175309 0.142 Uiso 1 1 calc R U . . .
C40 C 0.4252(4) 0.5922(4) 0.1740(2) 0.114(3) Uani 1 1 d . . . . .
H40A H 0.430292 0.620086 0.153480 0.171 Uiso 1 1 calc R U . . .
H40B H 0.385966 0.603063 0.182744 0.171 Uiso 1 1 calc R U . . .
H40C H 0.420664 0.550914 0.163777 0.171 Uiso 1 1 calc R U . . .
C41 C 0.3546(3) 0.5610(3) 0.30871(17) 0.0720(17) Uani 1 1 d . . . . .
H41A H 0.314116 0.554120 0.317671 0.086 Uiso 1 1 calc R U . . .
H41B H 0.351287 0.601738 0.296903 0.086 Uiso 1 1 calc R U . . .
C42 C 0.3568(4) 0.5138(3) 0.27648(17) 0.081(2) Uani 1 1 d . . . . .
H42 H 0.395511 0.522961 0.265719 0.098 Uiso 1 1 calc R U . . .
C43 C 0.2933(5) 0.5195(4) 0.2429(2) 0.109(3) Uani 1 1 d . . . . .
H43A H 0.288047 0.561329 0.233777 0.163 Uiso 1 1 calc R U . . .
H43B H 0.255186 0.507630 0.252527 0.163 Uiso 1 1 calc R U . . .
H43C H 0.296615 0.492989 0.221307 0.163 Uiso 1 1 calc R U . . .
C44 C 0.3638(4) 0.4476(3) 0.2926(2) 0.089(2) Uani 1 1 d . . . . .
H44A H 0.370790 0.420078 0.272288 0.133 Uiso 1 1 calc R U . . .
H44B H 0.323677 0.436061 0.300139 0.133 Uiso 1 1 calc R U . . .
H44C H 0.401376 0.445183 0.315361 0.133 Uiso 1 1 calc R U . . .
C45 C 0.2846(3) 0.7722(3) 0.35249(19) 0.0725(17) Uani 1 1 d . . . . .
H45A H 0.249495 0.745028 0.356596 0.087 Uiso 1 1 calc R U . . .
H45B H 0.299185 0.756701 0.329760 0.087 Uiso 1 1 calc R U . . .
C46 C 0.2548(3) 0.8366(4) 0.3424(2) 0.088(2) Uani 1 1 d . . . . .
H46 H 0.290863 0.862872 0.337822 0.105 Uiso 1 1 calc R U . . .
C47 C 0.1980(4) 0.8363(5) 0.3029(3) 0.112(3) Uani 1 1 d . . . . .
H47A H 0.214202 0.816913 0.282189 0.168 Uiso 1 1 calc R U . . .
H47B H 0.184976 0.877891 0.295310 0.168 Uiso 1 1 calc R U . . .
H47C H 0.160014 0.813922 0.306917 0.168 Uiso 1 1 calc R U . . .
C48 C 0.2297(4) 0.8660(5) 0.3760(3) 0.116(3) Uani 1 1 d . . . . .
H48A H 0.212795 0.906503 0.368156 0.174 Uiso 1 1 calc R U . . .
H48B H 0.266042 0.868872 0.399465 0.174 Uiso 1 1 calc R U . . .
H48C H 0.194571 0.841178 0.381628 0.174 Uiso 1 1 calc R U . . .
C49 C 0.9809(3) 0.8565(4) 0.6507(2) 0.088(2) Uani 1 1 d . . . . .
C50 C 1.0159(3) 0.8189(3) 0.6816(2) 0.084(2) Uani 1 1 d . . . . .
C51 C 1.0656(3) 0.7812(3) 0.67427(19) 0.0775(19) Uani 1 1 d . . . . .
H51 H 1.086824 0.754543 0.694496 0.093 Uiso 1 1 calc R U . . .
C52 C 1.0861(3) 0.7799(3) 0.63935(19) 0.0707(17) Uani 1 1 d . . . . .
C53 C 1.0535(3) 0.8177(3) 0.6089(2) 0.0759(18) Uani 1 1 d . . . . .
C54 C 1.0020(3) 0.8581(3) 0.6142(2) 0.085(2) Uani 1 1 d . . . . .
C55 C 1.0921(3) 0.6685(3) 0.57581(18) 0.0637(14) Uani 1 1 d . . . . .
C56 C 1.1135(3) 0.6746(3) 0.61719(17) 0.0620(14) Uani 1 1 d . . . . .
C57 C 1.1046(2) 0.6257(3) 0.64049(17) 0.0626(15) Uani 1 1 d . . . . .
H57 H 1.119029 0.630466 0.667942 0.075 Uiso 1 1 calc R U . . .
C58 C 1.0755(2) 0.5694(3) 0.62619(16) 0.0618(14) Uani 1 1 d . . . . .
C59 C 1.0527(2) 0.5628(3) 0.58613(17) 0.0618(14) Uani 1 1 d . . . . .
C60 C 1.0615(3) 0.6105(3) 0.55980(16) 0.0614(14) Uani 1 1 d . . . . .
C61 C 0.9403(3) 0.4957(3) 0.63973(14) 0.0629(14) Uani 1 1 d . . . . .
C62 C 0.9969(3) 0.5258(3) 0.66366(16) 0.0664(15) Uani 1 1 d . . . . .
C63 C 0.9884(3) 0.5599(3) 0.69580(16) 0.0722(17) Uani 1 1 d . . . . .
H63 H 1.025864 0.579485 0.711527 0.087 Uiso 1 1 calc R U . . .
C64 C 0.9270(3) 0.5673(4) 0.70642(17) 0.0799(19) Uani 1 1 d . . . . .
C65 C 0.8721(3) 0.5381(3) 0.68312(17) 0.0763(18) Uani 1 1 d . . . . .
C66 C 0.8779(3) 0.5013(3) 0.64996(16) 0.0696(16) Uani 1 1 d . . . . .
C67 C 0.8360(4) 0.6898(5) 0.71900(19) 0.096(3) Uani 1 1 d . . . . .
C68 C 0.9049(4) 0.6711(4) 0.73106(18) 0.087(2) Uani 1 1 d . . . . .
C69 C 0.9528(4) 0.7144(4) 0.73154(19) 0.088(2) Uani 1 1 d . . . . .
H69 H 0.997363 0.701992 0.739581 0.106 Uiso 1 1 calc R U . . .
C70 C 0.9401(4) 0.7760(4) 0.72088(19) 0.094(3) Uani 1 1 d . . . . .
C71 C 0.8731(4) 0.7964(5) 0.7090(2) 0.098(3) Uani 1 1 d . . . . .
C72 C 0.8216(4) 0.7525(5) 0.7094(2) 0.097(3) Uani 1 1 d . . . . .
C73 C 0.9720(3) 0.8975(4) 0.5834(3) 0.096(2) Uani 1 1 d . . . . .
H73 H 0.986586 0.896387 0.560066 0.116 Uiso 1 1 calc R U . . .
C74 C 1.0347(3) 0.6045(3) 0.51884(17) 0.0650(14) Uani 1 1 d . . . . .
H74 H 1.013065 0.567937 0.509399 0.078 Uiso 1 1 calc R U . . .
C75 C 0.8225(3) 0.4662(3) 0.63032(15) 0.0675(16) Uani 1 1 d . . . . .
H75 H 0.782921 0.470022 0.638517 0.081 Uiso 1 1 calc R U . . .
C76 C 0.7532(4) 0.7716(5) 0.6992(2) 0.112(3) Uani 1 1 d . . . . .
H76 H 0.744721 0.813204 0.693658 0.135 Uiso 1 1 calc R U . . .
C77 C 1.1426(3) 0.7358(3) 0.63409(19) 0.0685(16) Uani 1 1 d . . . . .
H77 H 1.162334 0.754575 0.613942 0.082 Uiso 1 1 calc R U . . .
C78 C 1.0655(3) 0.5186(3) 0.65488(17) 0.0686(16) Uani 1 1 d . . . . .
H78 H 1.064683 0.479423 0.640692 0.082 Uiso 1 1 calc R U . . .
C79 C 0.9215(3) 0.6045(4) 0.74249(18) 0.091(2) Uani 1 1 d . . . . .
H79 H 0.884047 0.587632 0.751920 0.109 Uiso 1 1 calc R U . . .
C80 C 0.9969(3) 0.8202(4) 0.7208(2) 0.100(3) Uani 1 1 d . . . . .
H80 H 0.979092 0.861557 0.723154 0.120 Uiso 1 1 calc R U . . .
C81 C 1.1996(3) 0.7291(3) 0.6719(2) 0.0782(19) Uani 1 1 d . . . . .
H81A H 1.181349 0.712583 0.693018 0.094 Uiso 1 1 calc R U . . .
H81B H 1.231876 0.699511 0.666867 0.094 Uiso 1 1 calc R U . . .
C82 C 1.2363(4) 0.7894(4) 0.6864(3) 0.118(3) Uani 1 1 d . . . . .
H82 H 1.203182 0.820521 0.688960 0.142 Uiso 1 1 calc R U . . .
C83 C 1.2713(10) 0.8105(9) 0.6555(5) 0.305(16) Uani 1 1 d . . . . .
H83A H 1.238843 0.817010 0.630693 0.458 Uiso 1 1 calc R U . . .
H83B H 1.302850 0.779724 0.652099 0.458 Uiso 1 1 calc R U . . .
H83C H 1.294552 0.848385 0.664022 0.458 Uiso 1 1 calc R U . . .
C84 C 1.2864(4) 0.7831(4) 0.7254(3) 0.112(3) Uani 1 1 d . . . . .
H84A H 1.318982 0.752442 0.723220 0.168 Uiso 1 1 calc R U . . .
H84B H 1.264114 0.770921 0.745386 0.168 Uiso 1 1 calc R U . . .
H84C H 1.308545 0.821854 0.732587 0.168 Uiso 1 1 calc R U . . .
C85 C 1.1241(4) 0.5145(4) 0.6924(2) 0.093(2) Uani 1 1 d . . . . .
C89 C 0.9859(4) 0.5995(5) 0.77751(19) 0.108(3) Uani 1 1 d . . . . .
H89A H 1.023791 0.613193 0.767791 0.129 Uiso 1 1 calc R U . . .
H89B H 0.981223 0.628104 0.798175 0.129 Uiso 1 1 calc R U . . .
C90 C 1.0017(4) 0.5400(4) 0.7954(2) 0.096(2) Uani 1 1 d . . . . .
H90 H 1.001912 0.510637 0.773989 0.115 Uiso 1 1 calc R U . . .
C91 C 0.9477(7) 0.5185(8) 0.8165(5) 0.197(7) Uani 1 1 d . . . . .
H91A H 0.941965 0.549290 0.835239 0.296 Uiso 1 1 calc R U . . .
H91B H 0.961558 0.480517 0.830216 0.296 Uiso 1 1 calc R U . . .
H91C H 0.905990 0.512386 0.797049 0.296 Uiso 1 1 calc R U . . .
C92 C 1.0722(5) 0.5391(5) 0.8241(3) 0.152(5) Uani 1 1 d . . . . .
H92A H 1.104817 0.551173 0.810023 0.228 Uiso 1 1 calc R U . . .
H92B H 1.082123 0.498278 0.834554 0.228 Uiso 1 1 calc R U . . .
H92C H 1.073466 0.567277 0.845629 0.228 Uiso 1 1 calc R U . . .
C93 C 1.0567(4) 0.8118(4) 0.7576(2) 0.102(3) Uani 1 1 d . . . . .
C97 C 0.5983(3) 0.9994(3) 0.48538(18) 0.0769(18) Uani 1 1 d . . . . .
H97A H 0.583811 0.985266 0.508450 0.092 Uiso 1 1 calc R U . . .
H97B H 0.586450 1.042564 0.481277 0.092 Uiso 1 1 calc R U . . .
C98 C 0.6746(4) 0.9923(4) 0.4933(3) 0.106(3) Uani 1 1 d . . . . .
H98A H 0.687123 0.949948 0.500272 0.128 Uiso 1 1 calc R U . . .
H98B H 0.688750 1.002421 0.469328 0.128 Uiso 1 1 calc R U . . .
C99 C 0.7091(4) 1.0342(5) 0.5266(3) 0.109(3) Uani 1 1 d . . . . .
H99A H 0.699422 1.020280 0.551135 0.131 Uiso 1 1 calc R U . . .
H99B H 0.691122 1.075474 0.521156 0.131 Uiso 1 1 calc R U . . .
C100 C 0.7851(5) 1.0362(5) 0.5320(4) 0.144(4) Uani 1 1 d . . . . .
H10A H 0.795887 1.038935 0.506348 0.173 Uiso 1 1 calc R U . . .
H10B H 0.804081 1.071631 0.547847 0.173 Uiso 1 1 calc R U . . .
C101 C 0.8115(5) 0.9798(5) 0.5520(4) 0.143(4) Uani 1 1 d . . . . .
H10C H 0.791752 0.944352 0.536441 0.171 Uiso 1 1 calc R U . . .
H10D H 0.801478 0.977463 0.577906 0.171 Uiso 1 1 calc R U . . .
C102 C 0.8934(4) 0.9809(5) 0.5572(3) 0.143(4) Uani 1 1 d . . . . .
H10E H 0.903380 0.971728 0.531853 0.172 Uiso 1 1 calc R U . . .
H10F H 0.910957 1.021456 0.565645 0.172 Uiso 1 1 calc R U . . .
C103 C 0.8388(3) 0.8250(3) 0.32006(18) 0.0705(16) Uani 1 1 d . . . . .
H10G H 0.844459 0.858000 0.339473 0.085 Uiso 1 1 calc R U . . .
H10H H 0.847393 0.841616 0.295828 0.085 Uiso 1 1 calc R U . . .
C104 C 0.8879(3) 0.7748(4) 0.33568(19) 0.0801(18) Uani 1 1 d . . . . .
H10I H 0.931920 0.787770 0.333481 0.096 Uiso 1 1 calc R U . . .
H10J H 0.875443 0.738601 0.319123 0.096 Uiso 1 1 calc R U . . .
C105 C 0.8921(3) 0.7576(4) 0.37829(19) 0.0783(18) Uani 1 1 d . . . . .
H10K H 0.848263 0.744118 0.380555 0.094 Uiso 1 1 calc R U . . .
H10L H 0.904363 0.793724 0.394940 0.094 Uiso 1 1 calc R U . . .
C106 C 0.9429(3) 0.7066(3) 0.39351(17) 0.0777(18) Uani 1 1 d . . . . .
H10M H 0.925200 0.668252 0.380867 0.093 Uiso 1 1 calc R U . . .
H10N H 0.983662 0.715877 0.385363 0.093 Uiso 1 1 calc R U . . .
C107 C 0.9604(3) 0.6976(3) 0.43763(17) 0.0713(16) Uani 1 1 d . . . . .
H10O H 0.919928 0.688556 0.446064 0.086 Uiso 1 1 calc R U . . .
H10P H 0.979156 0.735559 0.450513 0.086 Uiso 1 1 calc R U . . .
C108 C 1.0102(3) 0.6461(3) 0.45087(18) 0.0705(16) Uani 1 1 d . . . . .
H10Q H 0.988057 0.606879 0.443405 0.085 Uiso 1 1 calc R U . . .
H10R H 1.046011 0.649823 0.437329 0.085 Uiso 1 1 calc R U . . .
C109 C 0.7159(3) 0.4353(3) 0.40966(17) 0.0749(17) Uani 1 1 d . . . . .
H10S H 0.755501 0.448190 0.401351 0.090 Uiso 1 1 calc R U . . .
H10T H 0.704859 0.393698 0.400078 0.090 Uiso 1 1 calc R U . . .
C110 C 0.7306(3) 0.4361(3) 0.45439(16) 0.0685(15) Uani 1 1 d . . . . .
H11A H 0.688824 0.434176 0.462539 0.082 Uiso 1 1 calc R U . . .
H11B H 0.752953 0.474337 0.464371 0.082 Uiso 1 1 calc R U . . .
C111 C 0.7752(3) 0.3815(4) 0.47224(17) 0.0753(18) Uani 1 1 d . . . . .
H11C H 0.749893 0.343641 0.465580 0.090 Uiso 1 1 calc R U . . .
H11D H 0.813250 0.379678 0.460480 0.090 Uiso 1 1 calc R U . . .
C112 C 0.8005(3) 0.3862(3) 0.51741(17) 0.0737(17) Uani 1 1 d . . . . .
H11E H 0.825953 0.349412 0.527232 0.088 Uiso 1 1 calc R U . . .
H11F H 0.830694 0.421115 0.523778 0.088 Uiso 1 1 calc R U . . .
C113 C 0.7454(3) 0.3936(4) 0.53868(16) 0.0731(17) Uani 1 1 d . . . . .
H11G H 0.710611 0.363569 0.528258 0.088 Uiso 1 1 calc R U . . .
H11H H 0.725725 0.434235 0.532871 0.088 Uiso 1 1 calc R U . . .
C114 C 0.7684(3) 0.3859(3) 0.58371(17) 0.0741(17) Uani 1 1 d . . . . .
H11I H 0.730735 0.392797 0.595301 0.089 Uiso 1 1 calc R U . . .
H11J H 0.783899 0.343977 0.589819 0.089 Uiso 1 1 calc R U . . .
C115 C 0.4585(5) 0.6217(5) 0.5599(2) 0.120(3) Uani 1 1 d D U . . .
H11K H 0.417245 0.618828 0.568520 0.144 Uiso 1 1 calc R U . . .
H11L H 0.478268 0.580899 0.561571 0.144 Uiso 1 1 calc R U . . .
C116 C 0.5039(6) 0.6629(6) 0.5856(2) 0.154(4) Uani 1 1 d D U . . .
H11M H 0.493562 0.704690 0.576072 0.184 Uiso 1 1 calc R U . . .
H11N H 0.549121 0.653809 0.583646 0.184 Uiso 1 1 calc R U . . .
C117 C 0.5024(8) 0.6602(6) 0.6277(3) 0.172(4) Uani 1 1 d D U . . .
H11O H 0.535455 0.631535 0.642468 0.207 Uiso 1 1 calc R U . . .
H11P H 0.458339 0.648465 0.630607 0.207 Uiso 1 1 calc R U . . .
C118 C 0.5197(5) 0.7277(6) 0.6417(4) 0.165(4) Uani 1 1 d D U . . .
H11Q H 0.503229 0.757359 0.620657 0.198 Uiso 1 1 calc R U . . .
H11R H 0.503353 0.738191 0.664870 0.198 Uiso 1 1 calc R U . . .
C119 C 0.5914(4) 0.7218(6) 0.6512(2) 0.131(3) Uani 1 1 d D U . . .
C120 C 0.6314(3) 0.7572(5) 0.6869(2) 0.116(3) Uani 1 1 d D U . . .
H12A H 0.628447 0.800952 0.681098 0.139 Uiso 1 1 calc R U . . .
H12B H 0.612624 0.749929 0.709557 0.139 Uiso 1 1 calc R U . . .
Cl1F Cl 0.8689(5) 0.5533(5) 0.5302(3) 0.153(3) Uani 0.5 1 d D U P A 1
C86A C 1.1319(5) 0.4646(6) 0.7175(3) 0.060(3) Uani 0.5 1 d . . P B 1
H86A H 1.096340 0.468859 0.731527 0.072 Uiso 0.5 1 calc R U P B 1
C87A C 1.1218(9) 0.4012(7) 0.6990(4) 0.093(5) Uani 0.5 1 d . . P B 1
H87A H 1.134226 0.401601 0.674098 0.140 Uiso 0.5 1 calc R U P B 1
H87B H 1.075531 0.389645 0.694591 0.140 Uiso 0.5 1 calc R U P B 1
H87C H 1.149239 0.372071 0.716655 0.140 Uiso 0.5 1 calc R U P B 1
C88A C 1.1978(6) 0.4654(7) 0.7506(4) 0.075(4) Uani 0.5 1 d . . P B 1
H88A H 1.234293 0.452841 0.739715 0.113 Uiso 0.5 1 calc R U P B 1
H88B H 1.194043 0.437605 0.771441 0.113 Uiso 0.5 1 calc R U P B 1
H88C H 1.205943 0.506338 0.761158 0.113 Uiso 0.5 1 calc R U P B 1
C94A C 1.1058(8) 0.8576(10) 0.7665(4) 0.104(6) Uani 0.5 1 d . . P C 1
C95A C 1.0913(18) 0.9118(13) 0.7594(10) 0.29(3) Uani 0.5 1 d . . P C 1
H95A H 1.047130 0.922937 0.747918 0.354 Uiso 0.5 1 calc R U P C 1
H95B H 1.124511 0.941837 0.765406 0.354 Uiso 0.5 1 calc R U P C 1
C96A C 1.1628(8) 0.8505(8) 0.8028(5) 0.106(6) Uani 0.5 1 d . . P C 1
H96A H 1.195212 0.822253 0.797167 0.159 Uiso 0.5 1 calc R U P C 1
H96B H 1.146083 0.834797 0.824349 0.159 Uiso 0.5 1 calc R U P C 1
H96C H 1.183619 0.889763 0.810040 0.159 Uiso 0.5 1 calc R U P C 1
C1F C 0.8327(5) 0.5855(5) 0.4847(4) 0.089(4) Uani 0.5 1 d D U P A 1
C2F C 0.7899(12) 0.6340(10) 0.4814(4) 0.096(6) Uani 0.5 1 d D U P A 1
H2F H 0.779717 0.650675 0.503920 0.116 Uiso 0.5 1 calc R U P A 1
C3F C 0.7623(8) 0.6578(8) 0.4448(5) 0.123(6) Uani 0.5 1 d D U P A 1
H3F H 0.733029 0.691049 0.442326 0.148 Uiso 0.5 1 calc R U P A 1
C4F C 0.7770(17) 0.6337(14) 0.4118(6) 0.140(8) Uani 0.5 1 d D U P A 1
H4F H 0.757153 0.649743 0.386756 0.168 Uiso 0.5 1 calc R U P A 1
C5F C 0.8217(9) 0.5851(8) 0.4157(5) 0.130(6) Uani 0.5 1 d D U P A 1
H5F H 0.833802 0.569374 0.393457 0.156 Uiso 0.5 1 calc R U P A 1
C6F C 0.8472(9) 0.5612(9) 0.4515(5) 0.103(5) Uani 0.5 1 d D U P A 1
H6F H 0.875411 0.527169 0.454001 0.124 Uiso 0.5 1 calc R U P A 1
Cl1G Cl 0.7822(6) 0.6236(5) 0.4008(2) 0.170(4) Uani 0.5 1 d D U P D 2
C86B C 1.1803(6) 0.4902(7) 0.6940(4) 0.079(4) Uani 0.5 1 d . . P B 2
H86B H 1.197275 0.505132 0.671663 0.095 Uiso 0.5 1 calc R U P B 2
C87B C 1.1730(8) 0.4139(7) 0.6912(5) 0.092(5) Uani 0.5 1 d . . P B 2
H87D H 1.126707 0.402940 0.681275 0.139 Uiso 0.5 1 calc R U P B 2
H87E H 1.189735 0.396398 0.717258 0.139 Uiso 0.5 1 calc R U P B 2
H87F H 1.198469 0.398201 0.673621 0.139 Uiso 0.5 1 calc R U P B 2
C88B C 1.2343(7) 0.4997(9) 0.7330(4) 0.100(5) Uani 0.5 1 d . . P B 2
H88D H 1.276711 0.485328 0.729805 0.150 Uiso 0.5 1 calc R U P B 2
H88E H 1.222319 0.477003 0.754026 0.150 Uiso 0.5 1 calc R U P B 2
H88F H 1.237492 0.542706 0.739667 0.150 Uiso 0.5 1 calc R U P B 2
C94B C 1.0400(7) 0.8198(8) 0.7926(5) 0.096(5) Uani 0.5 1 d . . P C 2
H94B H 1.011001 0.785099 0.795443 0.115 Uiso 0.5 1 calc R U P C 2
C95B C 1.0021(8) 0.8783(9) 0.7975(5) 0.106(6) Uani 0.5 1 d . . P C 2
H95C H 1.020849 0.912511 0.786440 0.159 Uiso 0.5 1 calc R U P C 2
H95D H 1.005783 0.885587 0.825273 0.159 Uiso 0.5 1 calc R U P C 2
H95E H 0.955675 0.873728 0.783861 0.159 Uiso 0.5 1 calc R U P C 2
C96B C 1.1019(8) 0.8172(11) 0.8289(5) 0.132(8) Uani 0.5 1 d . . P C 2
H96D H 1.120441 0.776381 0.831325 0.198 Uiso 0.5 1 calc R U P C 2
H96E H 1.088466 0.827559 0.852677 0.198 Uiso 0.5 1 calc R U P C 2
H96F H 1.135086 0.846018 0.825016 0.198 Uiso 0.5 1 calc R U P C 2
C1G C 0.8090(6) 0.6026(6) 0.4497(4) 0.111(5) Uani 0.5 1 d D U P D 2
C2G C 0.8562(12) 0.5575(11) 0.4609(5) 0.123(7) Uani 0.5 1 d D U P D 2
H2G H 0.873563 0.537923 0.441806 0.148 Uiso 0.5 1 calc R U P D 2
C3G C 0.8782(7) 0.5410(7) 0.4999(5) 0.100(4) Uani 0.5 1 d D U P D 2
H3G H 0.911415 0.511213 0.507207 0.120 Uiso 0.5 1 calc R U P D 2
C4G C 0.8518(15) 0.5680(13) 0.5285(6) 0.116(7) Uani 0.5 1 d D U P D 2
H4G H 0.864261 0.554555 0.554743 0.139 Uiso 0.5 1 calc R U P D 2
C5G C 0.8067(7) 0.6149(8) 0.5174(4) 0.108(5) Uani 0.5 1 d D U P D 2
H5G H 0.791912 0.636252 0.536864 0.130 Uiso 0.5 1 calc R U P D 2
C6G C 0.7830(13) 0.6310(12) 0.4782(4) 0.112(7) Uani 0.5 1 d D U P D 2
H6G H 0.749672 0.660720 0.470896 0.134 Uiso 0.5 1 calc R U P D 2
Cl1H Cl 0.39101(12) 0.44959(13) 0.51058(7) 0.1234(8) Uani 1 1 d D U . . .
C1H C 0.3518(3) 0.4135(4) 0.46647(19) 0.092(2) Uani 1 1 d D U . . .
C2H C 0.3397(5) 0.3508(4) 0.4665(2) 0.110(3) Uani 1 1 d D U . . .
H2H H 0.352021 0.328606 0.490132 0.132 Uiso 1 1 calc R U . . .
C3H C 0.3095(5) 0.3212(5) 0.4316(2) 0.130(3) Uani 1 1 d D U . . .
H3H H 0.303932 0.278704 0.431135 0.156 Uiso 1 1 calc R U . . .
C4H C 0.2874(5) 0.3555(4) 0.3969(2) 0.118(3) Uani 1 1 d D U . . .
H4H H 0.263219 0.336531 0.373740 0.142 Uiso 1 1 calc R U . . .
C5H C 0.3011(4) 0.4164(4) 0.3971(2) 0.098(2) Uani 1 1 d D U . . .
H5H H 0.288625 0.438545 0.373445 0.118 Uiso 1 1 calc R U . . .
C6H C 0.3333(3) 0.4462(4) 0.43189(19) 0.095(2) Uani 1 1 d D U . . .
H6H H 0.342293 0.488199 0.431676 0.114 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
Cl1A C1A 1.720(7) . ?
Cl1B C1B 1.731(8) . ?
Cl1C C1C 1.717(7) . ?
Cl1D C1D 1.833(14) . ?
Cl1E C1E 1.693(9) . ?
O1 C1 1.359(7) . ?
O2 C5 1.293(6) . ?
O3 C7 1.364(6) . ?
O4 C11 1.308(7) . ?
O5 C13 1.355(7) . ?
O6 C17 1.318(6) . ?
O7 C19 1.360(7) . ?
O8 C23 1.306(7) . ?
O9 C49 1.318(8) . ?
O10 C53 1.353(9) . ?
O11 C55 1.303(7) . ?
O12 C59 1.374(7) . ?
O13 C61 1.306(7) . ?
O14 C65 1.360(8) . ?
O15 C67 1.302(11) . ?
O16 C71 1.329(11) . ?
N1 C25 1.289(7) . ?
N1 C97 1.463(7) . ?
N2 C26 1.300(7) . ?
N2 C103 1.464(7) . ?
N3 C27 1.293(7) . ?
N3 C109 1.450(8) . ?
N4 C28 1.306(9) . ?
N4 C115 1.458(9) . ?
N5 C73 1.329(10) . ?
N5 C102 1.404(11) . ?
N6 C74 1.299(8) . ?
N6 C108 1.437(7) . ?
N7 C75 1.277(8) . ?
N7 C114 1.482(8) . ?
N8 C76 1.249(13) . ?
N8 C120 1.503(9) . ?
C1 C2 1.378(8) . ?
C1 C6 1.440(8) . ?
C2 C3 1.396(8) . ?
C2 C32 1.526(8) . ?
C1A C2A 1.340(8) . ?
C1A C6A 1.376(8) . ?
C1B C2B 1.355(9) . ?
C1B C6B 1.363(9) . ?
C1C C2C 1.313(9) . ?
C1C C6C 1.382(7) . ?
C1D C2D 1.373(12) . ?
C1D C6D 1.410(12) . ?
C1E C2E 1.376(10) . ?
C1E C6E 1.382(11) . ?
C3 C4 1.378(8) . ?
C2A C3A 1.373(8) . ?
C2B C3B 1.374(9) . ?
C2C C3C 1.331(9) . ?
C2D C3D 1.366(12) . ?
C2E C3E 1.349(9) . ?
C4 C5 1.444(7) . ?
C4 C29 1.512(8) . ?
C3A C4A 1.384(8) . ?
C3B C4B 1.363(10) . ?
C3C C4C 1.335(9) . ?
C3D C4D 1.376(12) . ?
C3E C4E 1.347(10) . ?
C5 C6 1.432(8) . ?
C4A C5A 1.345(8) . ?
C4B C5B 1.367(10) . ?
C4C C5C 1.352(9) . ?
C4D C5D 1.404(13) . ?
C4E C5E 1.364(10) . ?
C6 C25 1.395(8) . ?
C5A C6A 1.375(8) . ?
C5B C6B 1.389(9) . ?
C5C C6C 1.340(9) . ?
C5D C6D 1.376(12) . ?
C5E C6E 1.351(10) . ?
C7 C8 1.388(7) . ?
C7 C12 1.403(8) . ?
C8 C9 1.399(7) . ?
C8 C29 1.528(8) . ?
C9 C10 1.377(8) . ?
C10 C11 1.431(7) . ?
C10 C30 1.523(7) . ?
C11 C12 1.429(8) . ?
C12 C26 1.413(7) . ?
C13 C14 1.377(8) . ?
C13 C18 1.438(7) . ?
C14 C15 1.404(8) . ?
C14 C30 1.522(7) . ?
C15 C16 1.366(8) . ?
C16 C17 1.417(8) . ?
C16 C31 1.535(8) . ?
C17 C18 1.432(8) . ?
C18 C27 1.394(8) . ?
C19 C20 1.388(8) . ?
C19 C24 1.416(9) . ?
C20 C21 1.381(9) . ?
C20 C31 1.519(8) . ?
C21 C22 1.396(9) . ?
C22 C23 1.420(8) . ?
C22 C32 1.500(9) . ?
C23 C24 1.427(9) . ?
C24 C28 1.406(8) . ?
C29 C33 1.539(6) . ?
C30 C37 1.528(7) . ?
C31 C41 1.552(7) . ?
C32 C45 1.529(7) . ?
C33 C34 1.532(10) . ?
C34 C35 1.504(10) . ?
C34 C36 1.545(9) . ?
C37 C38 1.540(8) . ?
C38 C40 1.497(8) . ?
C38 C39 1.517(11) . ?
C41 C42 1.526(9) . ?
C42 C43 1.525(9) . ?
C42 C44 1.536(10) . ?
C45 C46 1.532(10) . ?
C46 C48 1.528(11) . ?
C46 C47 1.565(9) . ?
C49 C50 1.396(10) . ?
C49 C54 1.438(11) . ?
C50 C51 1.382(9) . ?
C50 C80 1.506(11) . ?
C51 C52 1.378(10) . ?
C52 C53 1.375(9) . ?
C52 C77 1.550(9) . ?
C53 C54 1.423(10) . ?
C54 C73 1.387(11) . ?
C55 C56 1.399(8) . ?
C55 C60 1.454(8) . ?
C56 C57 1.374(9) . ?
C56 C77 1.515(8) . ?
C57 C58 1.398(8) . ?
C58 C59 1.359(8) . ?
C58 C78 1.532(9) . ?
C59 C60 1.422(9) . ?
C60 C74 1.396(8) . ?
C61 C62 1.411(8) . ?
C61 C66 1.421(8) . ?
C62 C63 1.385(9) . ?
C62 C78 1.526(9) . ?
C63 C64 1.410(9) . ?
C64 C65 1.370(9) . ?
C64 C79 1.517(9) . ?
C65 C66 1.429(9) . ?
C66 C75 1.400(9) . ?
C67 C72 1.416(13) . ?
C67 C68 1.435(10) . ?
C68 C69 1.359(12) . ?
C68 C79 1.515(12) . ?
C69 C70 1.396(12) . ?
C70 C71 1.411(10) . ?
C70 C80 1.512(13) . ?
C71 C72 1.428(13) . ?
C72 C76 1.427(10) . ?
C77 C81 1.536(7) . ?
C78 C85 1.541(7) . ?
C79 C89 1.564(8) . ?
C80 C93 1.548(8) . ?
C81 C82 1.532(10) . ?
C82 C84 1.490(10) . ?
C82 C83 1.50(2) . ?
C85 C86B 1.260(15) . ?
C85 C86A 1.375(14) . ?
C89 C90 1.437(12) . ?
C90 C92 1.542(11) . ?
C90 C91 1.546(15) . ?
C93 C94B 1.353(19) . ?
C93 C94A 1.40(2) . ?
C97 C98 1.534(10) . ?
C98 C99 1.502(10) . ?
C99 C100 1.530(13) . ?
C100 C101 1.446(14) . ?
C101 C102 1.650(14) . ?
C103 C104 1.493(9) . ?
C104 C105 1.505(9) . ?
C105 C106 1.524(9) . ?
C106 C107 1.495(8) . ?
C107 C108 1.510(9) . ?
C109 C110 1.505(8) . ?
C110 C111 1.533(9) . ?
C111 C112 1.526(8) . ?
C112 C113 1.508(9) . ?
C113 C114 1.524(8) . ?
C115 C116 1.435(11) . ?
C116 C117 1.471(11) . ?
C117 C118 1.557(12) . ?
C118 C119 1.436(11) . ?
C119 C120 1.514(9) . ?
Cl1F C1F 1.717(15) . ?
C86A C87A 1.510(19) . ?
C86A C88A 1.544(14) . ?
C94A C95A 1.22(3) . ?
C94A C96A 1.501(16) . ?
C1F C2F 1.360(14) . ?
C1F C6F 1.364(14) . ?
C2F C3F 1.357(14) . ?
C3F C4F 1.361(15) . ?
C4F C5F 1.386(15) . ?
C5F C6F 1.328(14) . ?
Cl1G C1G 1.709(16) . ?
C86B C88B 1.538(16) . ?
C86B C87B 1.66(2) . ?
C94B C95B 1.52(2) . ?
C94B C96B 1.554(18) . ?
C1G C2G 1.367(14) . ?
C1G C6G 1.382(14) . ?
C2G C3G 1.362(14) . ?
C3G C4G 1.374(15) . ?
C4G C5G 1.367(14) . ?
C5G C6G 1.371(14) . ?
Cl1H C1H 1.730(7) . ?
C1H C6H 1.364(8) . ?
C1H C2H 1.384(9) . ?
C2H C3H 1.375(9) . ?
C3H C4H 1.389(9) . ?
C4H C5H 1.352(9) . ?
C5H C6H 1.386(8) . ?
 
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
C25 N1 C97 125.3(5) . . ?
C26 N2 C103 123.8(5) . . ?
C27 N3 C109 126.3(6) . . ?
C28 N4 C115 124.5(7) . . ?
C73 N5 C102 127.2(9) . . ?
C74 N6 C108 127.6(5) . . ?
C75 N7 C114 124.9(6) . . ?
C76 N8 C120 126.2(10) . . ?
O1 C1 C2 123.4(5) . . ?
O1 C1 C6 116.1(5) . . ?
C2 C1 C6 120.5(5) . . ?
C1 C2 C3 117.1(5) . . ?
C1 C2 C32 122.2(5) . . ?
C3 C2 C32 120.7(5) . . ?
C2A C1A C6A 121.9(6) . . ?
C2A C1A Cl1A 118.3(5) . . ?
C6A C1A Cl1A 119.8(5) . . ?
C2B C1B C6B 121.2(7) . . ?
C2B C1B Cl1B 117.1(5) . . ?
C6B C1B Cl1B 121.7(6) . . ?
C2C C1C C6C 120.5(6) . . ?
C2C C1C Cl1C 122.1(6) . . ?
C6C C1C Cl1C 117.4(6) . . ?
C2D C1D C6D 120.3(9) . . ?
C2D C1D Cl1D 121.8(9) . . ?
C6D C1D Cl1D 117.9(9) . . ?
C2E C1E C6E 119.9(7) . . ?
C2E C1E Cl1E 120.0(7) . . ?
C6E C1E Cl1E 120.1(7) . . ?
C4 C3 C2 126.6(5) . . ?
C1A C2A C3A 119.7(6) . . ?
C1B C2B C3B 119.2(7) . . ?
C1C C2C C3C 121.5(7) . . ?
C3D C2D C1D 119.0(9) . . ?
C3E C2E C1E 118.8(8) . . ?
C3 C4 C5 116.9(5) . . ?
C3 C4 C29 123.9(5) . . ?
C5 C4 C29 119.2(5) . . ?
C2A C3A C4A 118.9(6) . . ?
C4B C3B C2B 120.7(7) . . ?
C2C C3C C4C 119.9(7) . . ?
C2D C3D C4D 122.5(10) . . ?
C4E C3E C2E 120.9(7) . . ?
O2 C5 C6 120.7(5) . . ?
O2 C5 C4 121.1(5) . . ?
C6 C5 C4 118.2(5) . . ?
C5A C4A C3A 120.8(6) . . ?
C3B C4B C5B 119.9(7) . . ?
C3C C4C C5C 119.2(7) . . ?
C3D C4D C5D 117.8(9) . . ?
C3E C4E C5E 121.0(8) . . ?
C25 C6 C5 120.9(5) . . ?
C25 C6 C1 118.4(5) . . ?
C5 C6 C1 120.6(5) . . ?
C4A C5A C6A 120.3(6) . . ?
C4B C5B C6B 119.6(7) . . ?
C6C C5C C4C 121.8(7) . . ?
C6D C5D C4D 120.3(10) . . ?
C6E C5E C4E 119.1(8) . . ?
O3 C7 C8 121.8(5) . . ?
O3 C7 C12 117.3(4) . . ?
C8 C7 C12 120.9(5) . . ?
C5A C6A C1A 118.4(6) . . ?
C1B C6B C5B 119.4(7) . . ?
C5C C6C C1C 117.0(6) . . ?
C5D C6D C1D 119.2(9) . . ?
C5E C6E C1E 119.9(8) . . ?
C7 C8 C9 117.1(5) . . ?
C7 C8 C29 121.1(5) . . ?
C9 C8 C29 121.8(4) . . ?
C10 C9 C8 125.2(5) . . ?
C9 C10 C11 117.5(5) . . ?
C9 C10 C30 124.8(5) . . ?
C11 C10 C30 117.5(5) . . ?
O4 C11 C12 120.3(5) . . ?
O4 C11 C10 121.3(5) . . ?
C12 C11 C10 118.4(5) . . ?
C7 C12 C26 119.3(5) . . ?
C7 C12 C11 120.7(5) . . ?
C26 C12 C11 120.0(5) . . ?
O5 C13 C14 124.2(5) . . ?
O5 C13 C18 115.7(5) . . ?
C14 C13 C18 120.1(5) . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 C30 120.4(5) . . ?
C15 C14 C30 121.8(5) . . ?
C16 C15 C14 124.8(5) . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 C31 123.7(5) . . ?
C17 C16 C31 117.6(5) . . ?
O6 C17 C16 121.9(5) . . ?
O6 C17 C18 119.6(5) . . ?
C16 C17 C18 118.4(5) . . ?
C27 C18 C17 121.6(5) . . ?
C27 C18 C13 118.0(5) . . ?
C17 C18 C13 120.1(5) . . ?
O7 C19 C20 122.4(6) . . ?
O7 C19 C24 116.3(5) . . ?
C20 C19 C24 121.3(6) . . ?
C21 C20 C19 116.3(6) . . ?
C21 C20 C31 123.7(5) . . ?
C19 C20 C31 119.9(6) . . ?
C20 C21 C22 126.3(5) . . ?
C21 C22 C23 117.0(6) . . ?
C21 C22 C32 123.8(5) . . ?
C23 C22 C32 119.1(6) . . ?
O8 C23 C22 121.2(6) . . ?
O8 C23 C24 120.1(5) . . ?
C22 C23 C24 118.6(6) . . ?
C28 C24 C19 118.6(6) . . ?
C28 C24 C23 120.9(6) . . ?
C19 C24 C23 120.4(5) . . ?
N1 C25 C6 124.6(6) . . ?
N2 C26 C12 123.7(5) . . ?
N3 C27 C18 123.1(6) . . ?
N4 C28 C24 122.7(7) . . ?
C4 C29 C8 110.5(4) . . ?
C4 C29 C33 113.5(5) . . ?
C8 C29 C33 113.3(5) . . ?
C14 C30 C10 110.8(4) . . ?
C14 C30 C37 112.7(4) . . ?
C10 C30 C37 114.8(4) . . ?
C20 C31 C16 110.2(4) . . ?
C20 C31 C41 112.4(5) . . ?
C16 C31 C41 113.1(5) . . ?
C22 C32 C2 111.2(5) . . ?
C22 C32 C45 114.4(5) . . ?
C2 C32 C45 112.1(5) . . ?
C34 C33 C29 114.7(5) . . ?
C35 C34 C33 112.1(5) . . ?
C35 C34 C36 110.4(6) . . ?
C33 C34 C36 107.6(7) . . ?
C30 C37 C38 113.9(5) . . ?
C40 C38 C39 110.9(6) . . ?
C40 C38 C37 111.3(6) . . ?
C39 C38 C37 112.5(5) . . ?
C42 C41 C31 115.6(6) . . ?
C43 C42 C41 109.2(7) . . ?
C43 C42 C44 109.8(6) . . ?
C41 C42 C44 112.3(5) . . ?
C32 C45 C46 115.1(5) . . ?
C48 C46 C45 113.5(7) . . ?
C48 C46 C47 110.4(6) . . ?
C45 C46 C47 111.5(7) . . ?
O9 C49 C50 121.3(8) . . ?
O9 C49 C54 120.0(7) . . ?
C50 C49 C54 118.7(6) . . ?
C51 C50 C49 118.0(7) . . ?
C51 C50 C80 123.2(6) . . ?
C49 C50 C80 118.7(6) . . ?
C52 C51 C50 125.2(7) . . ?
C53 C52 C51 117.7(6) . . ?
C53 C52 C77 121.1(6) . . ?
C51 C52 C77 121.2(6) . . ?
O10 C53 C52 123.6(6) . . ?
O10 C53 C54 115.8(6) . . ?
C52 C53 C54 120.5(7) . . ?
C73 C54 C53 119.0(8) . . ?
C73 C54 C49 121.3(7) . . ?
C53 C54 C49 119.7(7) . . ?
O11 C55 C56 122.2(5) . . ?
O11 C55 C60 119.7(5) . . ?
C56 C55 C60 118.1(6) . . ?
C57 C56 C55 118.4(5) . . ?
C57 C56 C77 123.3(5) . . ?
C55 C56 C77 118.3(6) . . ?
C56 C57 C58 125.2(5) . . ?
C59 C58 C57 117.6(6) . . ?
C59 C58 C78 121.3(5) . . ?
C57 C58 C78 120.9(5) . . ?
C58 C59 O12 123.9(6) . . ?
C58 C59 C60 120.9(6) . . ?
O12 C59 C60 115.2(5) . . ?
C74 C60 C59 120.3(5) . . ?
C74 C60 C55 119.6(6) . . ?
C59 C60 C55 119.8(5) . . ?
O13 C61 C62 121.2(5) . . ?
O13 C61 C66 120.2(5) . . ?
C62 C61 C66 118.6(5) . . ?
C63 C62 C61 118.1(6) . . ?
C63 C62 C78 121.6(5) . . ?
C61 C62 C78 120.3(5) . . ?
C62 C63 C64 124.8(6) . . ?
C65 C64 C63 117.1(6) . . ?
C65 C64 C79 121.0(6) . . ?
C63 C64 C79 122.0(6) . . ?
O14 C65 C64 123.2(6) . . ?
O14 C65 C66 115.9(5) . . ?
C64 C65 C66 120.8(6) . . ?
C75 C66 C61 120.7(6) . . ?
C75 C66 C65 118.4(6) . . ?
C61 C66 C65 120.6(5) . . ?
O15 C67 C72 122.0(7) . . ?
O15 C67 C68 119.7(9) . . ?
C72 C67 C68 118.3(9) . . ?
C69 C68 C67 118.0(8) . . ?
C69 C68 C79 122.8(6) . . ?
C67 C68 C79 119.2(9) . . ?
C68 C69 C70 124.9(7) . . ?
C69 C70 C71 118.9(9) . . ?
C69 C70 C80 121.0(6) . . ?
C71 C70 C80 120.0(8) . . ?
O16 C71 C70 124.3(9) . . ?
O16 C71 C72 118.1(7) . . ?
C70 C71 C72 117.5(9) . . ?
C67 C72 C76 118.3(10) . . ?
C67 C72 C71 122.2(7) . . ?
C76 C72 C71 119.5(9) . . ?
N5 C73 C54 123.2(9) . . ?
N6 C74 C60 123.7(6) . . ?
N7 C75 C66 123.7(6) . . ?
N8 C76 C72 125.7(11) . . ?
C56 C77 C81 113.1(5) . . ?
C56 C77 C52 110.5(5) . . ?
C81 C77 C52 113.3(5) . . ?
C62 C78 C58 109.5(5) . . ?
C62 C78 C85 114.0(6) . . ?
C58 C78 C85 112.7(5) . . ?
C68 C79 C64 110.6(6) . . ?
C68 C79 C89 111.2(7) . . ?
C64 C79 C89 112.4(6) . . ?
C50 C80 C70 111.3(5) . . ?
C50 C80 C93 114.1(6) . . ?
C70 C80 C93 112.5(8) . . ?
C82 C81 C77 114.1(6) . . ?
C84 C82 C83 109.1(9) . . ?
C84 C82 C81 113.1(7) . . ?
C83 C82 C81 108.2(10) . . ?
C86B C85 C78 125.4(9) . . ?
C86A C85 C78 121.5(7) . . ?
C90 C89 C79 117.1(8) . . ?
C89 C90 C92 111.5(8) . . ?
C89 C90 C91 111.3(8) . . ?
C92 C90 C91 111.3(9) . . ?
C94B C93 C80 113.3(8) . . ?
C94A C93 C80 118.9(10) . . ?
N1 C97 C98 111.2(6) . . ?
C99 C98 C97 110.1(7) . . ?
C98 C99 C100 112.7(8) . . ?
C101 C100 C99 106.6(10) . . ?
C100 C101 C102 107.0(9) . . ?
N5 C102 C101 109.1(9) . . ?
N2 C103 C104 110.8(5) . . ?
C103 C104 C105 114.0(6) . . ?
C104 C105 C106 112.8(6) . . ?
C107 C106 C105 114.9(6) . . ?
C106 C107 C108 112.4(6) . . ?
N6 C108 C107 111.7(5) . . ?
N3 C109 C110 110.7(6) . . ?
C109 C110 C111 110.7(5) . . ?
C112 C111 C110 112.4(6) . . ?
C113 C112 C111 113.7(5) . . ?
C112 C113 C114 114.1(5) . . ?
N7 C114 C113 111.9(5) . . ?
C116 C115 N4 111.0(8) . . ?
C115 C116 C117 114.9(10) . . ?
C116 C117 C118 102.3(10) . . ?
C119 C118 C117 97.5(10) . . ?
C118 C119 C120 117.5(8) . . ?
N8 C120 C119 110.5(7) . . ?
C85 C86A C87A 118.0(10) . . ?
C85 C86A C88A 113.9(10) . . ?
C87A C86A C88A 109.2(11) . . ?
C95A C94A C93 120.8(18) . . ?
C95A C94A C96A 111.6(18) . . ?
C93 C94A C96A 118.9(16) . . ?
C2F C1F C6F 120.2(10) . . ?
C2F C1F Cl1F 121.1(9) . . ?
C6F C1F Cl1F 118.7(9) . . ?
C3F C2F C1F 119.0(10) . . ?
C2F C3F C4F 120.8(10) . . ?
C3F C4F C5F 119.5(10) . . ?
C6F C5F C4F 119.2(10) . . ?
C5F C6F C1F 121.3(10) . . ?
C85 C86B C88B 115.9(12) . . ?
C85 C86B C87B 110.3(11) . . ?
C88B C86B C87B 102.6(13) . . ?
C93 C94B C95B 117.2(14) . . ?
C93 C94B C96B 112.4(13) . . ?
C95B C94B C96B 106.3(13) . . ?
C2G C1G C6G 119.3(10) . . ?
C2G C1G Cl1G 120.4(10) . . ?
C6G C1G Cl1G 120.3(9) . . ?
C3G C2G C1G 120.7(10) . . ?
C2G C3G C4G 120.7(10) . . ?
C5G C4G C3G 118.5(10) . . ?
C4G C5G C6G 121.2(10) . . ?
C5G C6G C1G 119.4(10) . . ?
C6H C1H C2H 120.1(6) . . ?
C6H C1H Cl1H 120.5(6) . . ?
C2H C1H Cl1H 119.3(5) . . ?
C3H C2H C1H 120.0(7) . . ?
C2H C3H C4H 119.4(7) . . ?
C5H C4H C3H 119.8(7) . . ?
C4H C5H C6H 121.0(6) . . ?
C1H C6H C5H 119.4(7) . . ?
 
_refine_diff_density_max    1.512
_refine_diff_density_min   -0.821
_refine_diff_density_rms    0.087



