 
data_e_l_3_2
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C62 H79 Cl3 N6 O5' 
_chemical_formula_weight          1094.66

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'
 'Cl'  'Cl'   0.3639   0.7018
 '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       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    11.96003(19)
_cell_length_b                    17.9032(2)
_cell_length_c                    28.5501(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      6113.22(15)
_cell_formula_units_Z             4
_cell_measurement_temperature   100.01(10) 
_cell_measurement_reflns_used   15034
_cell_measurement_theta_min     4.4770
_cell_measurement_theta_max     73.2400
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     1.172          
_exptl_crystal_F_000              2304
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.300
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.200
_exptl_absorpt_coefficient_mu     1.740
_shelx_estimated_absorpt_T_min    0.623
_shelx_estimated_absorpt_T_max    0.722
_exptl_absorpt_correction_T_min                   0.40461
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100.01(10) 
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  5.2684
_diffrn_reflns_number             30443
_diffrn_reflns_av_unetI/netI      0.0415
_diffrn_reflns_av_R_equivalents   0.0413
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          3.961
_diffrn_reflns_theta_max          73.561
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.979
_diffrn_measured_fraction_theta_full  0.992
_diffrn_reflns_Laue_measured_fraction_max    0.979
_diffrn_reflns_Laue_measured_fraction_full   0.992
_diffrn_reflns_point_group_measured_fraction_max   0.961
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              11848
_reflns_number_gt                 10952
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.782
_reflns_Friedel_fraction_max      0.939
_reflns_Friedel_fraction_full     0.978
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1668P)²+2.6362P] 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_abs_structure_details
;
 Flack x determined using 4370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.078(8)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          11848
_refine_ls_number_parameters      695
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0747
_refine_ls_R_factor_gt            0.0709
_refine_ls_wR_factor_ref          0.2162
_refine_ls_wR_factor_gt           0.2100
_refine_ls_goodness_of_fit_ref    1.011
_refine_ls_restrained_S_all       1.011
_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
N1 N 0.6687(3) 0.50885(19) 0.42332(12) 0.0200(7) Uani 1 1 d . . . . .
N4 N 0.8324(3) 0.2819(2) 0.42906(16) 0.0295(8) Uani 1 1 d . . . . .
C2 C 0.7350(4) 0.4460(2) 0.43126(14) 0.0213(8) Uani 1 1 d . . . . .
C3 C 0.8783(5) 0.2673(3) 0.4750(2) 0.0394(12) Uani 1 1 d . . . . .
H3A H 0.9456 0.2966 0.4797 0.047 Uiso 1 1 calc R U . . .
H3B H 0.8974 0.2148 0.4779 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9050(4) 0.3224(3) 0.39694(18) 0.0306(10) Uani 1 1 d . . . . .
H5A H 0.8696 0.3224 0.3664 0.037 Uiso 1 1 calc R U . . .
H5B H 0.9742 0.2945 0.3940 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9348(4) 0.4035(3) 0.40932(18) 0.0274(9) Uani 1 1 d . . . . .
H6A H 0.9703 0.4040 0.4398 0.033 Uiso 1 1 calc R U . . .
H6B H 0.9889 0.4216 0.3867 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8382(4) 0.4563(2) 0.41025(16) 0.0233(8) Uani 1 1 d . . . . .
C8 C 0.8357(4) 0.5287(2) 0.38845(16) 0.0233(8) Uani 1 1 d . . . . .
C9 C 0.9134(4) 0.5701(3) 0.36241(16) 0.0271(9) Uani 1 1 d . . . . .
H9 H 0.9850 0.5516 0.3572 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8822(4) 0.6392(3) 0.34444(16) 0.0270(9) Uani 1 1 d . . . . .
H10 H 0.9336 0.6666 0.3271 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7745(3) 0.6687(2) 0.35192(14) 0.0211(8) Uani 1 1 d . . . . .
C12 C 0.6979(3) 0.6288(2) 0.37860(14) 0.0205(8) Uani 1 1 d . . . . .
H12 H 0.6267 0.6478 0.3841 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7295(4) 0.5599(2) 0.39697(14) 0.0201(8) Uani 1 1 d . . . . .
C14 C 0.7885(5) 0.2888(3) 0.51216(17) 0.0348(11) Uani 1 1 d . . . . .
H14 H 0.8196 0.2818 0.5436 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6871(4) 0.2371(3) 0.50583(16) 0.0286(9) Uani 1 1 d . . . . .
H15A H 0.6274 0.2521 0.5268 0.034 Uiso 1 1 calc R U . . .
H15B H 0.7078 0.1860 0.5131 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6946(4) 0.3786(2) 0.45647(16) 0.0256(9) Uani 1 1 d . . . . .
H16 H 0.6141 0.3838 0.4621 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7561(5) 0.3697(3) 0.50568(17) 0.0373(11) Uani 1 1 d . . . . .
H17A H 0.8224 0.4010 0.5065 0.045 Uiso 1 1 calc R U . . .
H17B H 0.7067 0.3853 0.5308 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5692(5) 0.1118(3) 0.44227(19) 0.0360(11) Uani 1 1 d . . . . .
H18A H 0.5824 0.0652 0.4266 0.054 Uiso 1 1 calc R U . . .
H18B H 0.4967 0.1304 0.4338 0.054 Uiso 1 1 calc R U . . .
H18C H 0.5724 0.1043 0.4755 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6586(4) 0.1683(2) 0.42772(16) 0.0291(9) Uani 1 1 d . . . . .
H19A H 0.6533 0.1769 0.3943 0.035 Uiso 1 1 calc R U . . .
H19B H 0.7319 0.1475 0.4341 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6467(4) 0.2428(2) 0.45343(15) 0.0237(8) Uani 1 1 d . . . . .
H20 H 0.5678 0.2574 0.4532 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7152(3) 0.3046(2) 0.42983(15) 0.0224(8) Uani 1 1 d . . . . .
H21 H 0.6892 0.3104 0.3975 0.027 Uiso 1 1 calc R U . . .
O1' O 0.7384(3) 0.9114(2) 0.29511(13) 0.0345(8) Uani 1 1 d . . . . .
O2' O 0.5569(3) 0.94418(18) 0.29737(12) 0.0316(7) Uani 1 1 d . . . . .
N1' N 0.6714(3) 0.81520(19) 0.39474(12) 0.0210(7) Uani 1 1 d . . . . .
H1' H 0.7354 0.8155 0.4085 0.025 Uiso 1 1 calc R U . . .
N4' N 0.4532(4) 0.7737(2) 0.21215(13) 0.0297(8) Uani 1 1 d . . . . .
C2' C 0.6476(4) 0.7793(2) 0.35263(14) 0.0203(8) Uani 1 1 d . . . . .
C3' C 0.7403(4) 0.7400(2) 0.32730(14) 0.0222(8) Uani 1 1 d . . . . .
H3' H 0.8052 0.7734 0.3271 0.027 Uiso 1 1 calc R U . . .
C5' C 0.4848(4) 0.8115(3) 0.25679(14) 0.0259(9) Uani 1 1 d . . . . .
H5' H 0.4352 0.8547 0.2605 0.031 Uiso 1 1 calc R U . . .
C6' C 0.4704(4) 0.7619(3) 0.30083(15) 0.0253(9) Uani 1 1 d . . . . .
H6'A H 0.3917 0.7599 0.3090 0.030 Uiso 1 1 calc R U . . .
H6'B H 0.4943 0.7115 0.2934 0.030 Uiso 1 1 calc R U . . .
C7' C 0.5347(4) 0.7889(2) 0.34226(14) 0.0212(8) Uani 1 1 d . . . . .
C8' C 0.4887(4) 0.8353(2) 0.37869(14) 0.0225(8) Uani 1 1 d . . . . .
C9' C 0.3839(4) 0.8697(3) 0.38470(16) 0.0267(9) Uani 1 1 d . . . . .
H9' H 0.3263 0.8612 0.3635 0.032 Uiso 1 1 calc R U . . .
C10' C 0.3683(4) 0.9160(3) 0.42235(16) 0.0281(9) Uani 1 1 d . . . . .
H10' H 0.2994 0.9392 0.4264 0.034 Uiso 1 1 calc R U . . .
C11' C 0.4541(4) 0.9293(3) 0.45497(16) 0.0280(9) Uani 1 1 d . . . . .
H11' H 0.4405 0.9605 0.4804 0.034 Uiso 1 1 calc R U . . .
C12' C 0.5592(4) 0.8967(2) 0.44990(15) 0.0241(8) Uani 1 1 d . . . . .
H12' H 0.6160 0.9053 0.4715 0.029 Uiso 1 1 calc R U . . .
C13' C 0.5757(4) 0.8504(2) 0.41095(14) 0.0208(8) Uani 1 1 d . . . . .
C14' C 0.7131(4) 0.7201(3) 0.27616(15) 0.0259(9) Uani 1 1 d . . . . .
H14A H 0.6477 0.6881 0.2767 0.031 Uiso 1 1 calc R U . . .
H14B H 0.7746 0.6899 0.2646 0.031 Uiso 1 1 calc R U . . .
C15' C 0.6909(4) 0.7814(3) 0.23898(15) 0.0258(9) Uani 1 1 d . . . . .
H15' H 0.7620 0.8066 0.2327 0.031 Uiso 1 1 calc R U . . .
C16' C 0.6037(4) 0.8417(2) 0.24974(15) 0.0244(9) Uani 1 1 d . . . . .
H16' H 0.5983 0.8696 0.2203 0.029 Uiso 1 1 calc R U . . .
C18' C 0.7872(6) 0.8119(5) 0.1388(2) 0.0609(19) Uani 1 1 d . . . . .
H18D H 0.7944 0.8277 0.1068 0.091 Uiso 1 1 calc R U . . .
H18E H 0.8351 0.7698 0.1443 0.091 Uiso 1 1 calc R U . . .
H18F H 0.8082 0.8522 0.1592 0.091 Uiso 1 1 calc R U . . .
C19' C 0.6675(5) 0.7901(3) 0.14835(17) 0.0398(12) Uani 1 1 d . . . . .
H19C H 0.6391 0.7624 0.1217 0.048 Uiso 1 1 calc R U . . .
H19D H 0.6229 0.8351 0.1515 0.048 Uiso 1 1 calc R U . . .
C20' C 0.6530(5) 0.7424(3) 0.19284(16) 0.0322(10) Uani 1 1 d . . . . .
H20' H 0.6997 0.6978 0.1890 0.039 Uiso 1 1 calc R U . . .
C21' C 0.5318(5) 0.7155(3) 0.19809(15) 0.0327(10) Uani 1 1 d . . . . .
H21A H 0.5074 0.6947 0.1685 0.039 Uiso 1 1 calc R U . . .
H21B H 0.5298 0.6758 0.2212 0.039 Uiso 1 1 calc R U . . .
C22' C 0.6428(4) 0.9000(3) 0.28454(15) 0.0280(10) Uani 1 1 d . . . . .
C23' C 0.5828(6) 1.0040(3) 0.3297(2) 0.0468(14) Uani 1 1 d . . . . .
H23A H 0.6247 1.0420 0.3137 0.070 Uiso 1 1 calc R U . . .
H23B H 0.6264 0.9847 0.3552 0.070 Uiso 1 1 calc R U . . .
H23C H 0.5147 1.0250 0.3416 0.070 Uiso 1 1 calc R U . . .
C24' C 0.3379(5) 0.7440(3) 0.21494(17) 0.0360(11) Uani 1 1 d . . . . .
H24A H 0.3383 0.6976 0.2317 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3095 0.7360 0.1839 0.054 Uiso 1 1 calc R U . . .
H24C H 0.2911 0.7792 0.2310 0.054 Uiso 1 1 calc R U . . .
O1* O 0.3607(3) 0.45336(18) 0.49199(13) 0.0324(7) Uani 1 1 d . . . . .
O2* O 0.2354(3) 0.54067(18) 0.46952(11) 0.0272(7) Uani 1 1 d . . . . .
N1* N 0.4554(3) 0.5208(2) 0.37525(13) 0.0246(7) Uani 1 1 d . . . . .
H1* H 0.4873 0.4802 0.3662 0.029 Uiso 1 1 calc R U . . .
N4* N 0.3789(3) 0.7099(2) 0.54220(12) 0.0220(7) Uani 1 1 d . . . . .
C2* C 0.4794(3) 0.5592(2) 0.41577(14) 0.0203(8) Uani 1 1 d . . . . .
C3* C 0.5647(3) 0.5259(2) 0.44838(14) 0.0187(8) Uani 1 1 d . . . . .
H3* H 0.5341 0.4782 0.4592 0.022 Uiso 1 1 calc R U . . .
C5* C 0.3519(3) 0.6593(2) 0.50306(14) 0.0206(8) Uani 1 1 d . . . . .
H5* H 0.2708 0.6618 0.4984 0.025 Uiso 1 1 calc R U . . .
C6* C 0.4074(4) 0.6813(2) 0.45570(14) 0.0216(8) Uani 1 1 d . . . . .
H6*A H 0.3667 0.7234 0.4428 0.026 Uiso 1 1 calc R U . . .
H6*B H 0.4830 0.6980 0.4621 0.026 Uiso 1 1 calc R U . . .
C7* C 0.4125(3) 0.6214(2) 0.41918(15) 0.0214(8) Uani 1 1 d . . . . .
C8* C 0.3409(3) 0.6202(3) 0.37845(14) 0.0215(8) Uani 1 1 d . . . . .
C9* C 0.2535(4) 0.6661(3) 0.36237(15) 0.0255(9) Uani 1 1 d . . . . .
H9* H 0.2317 0.7079 0.3794 0.031 Uiso 1 1 calc R U . . .
C10* C 0.2007(4) 0.6481(3) 0.32082(17) 0.0318(10) Uani 1 1 d . . . . .
H10* H 0.1411 0.6772 0.3105 0.038 Uiso 1 1 calc R U . . .
C11* C 0.2351(5) 0.5870(3) 0.29396(17) 0.0363(11) Uani 1 1 d . . . . .
H11* H 0.2007 0.5778 0.2653 0.044 Uiso 1 1 calc R U . . .
C12* C 0.3187(5) 0.5401(3) 0.30896(18) 0.0340(10) Uani 1 1 d . . . . .
H12* H 0.3395 0.4983 0.2917 0.041 Uiso 1 1 calc R U . . .
C13* C 0.3716(4) 0.5579(2) 0.35148(15) 0.0246(9) Uani 1 1 d . . . . .
C14* C 0.5891(4) 0.5724(2) 0.49238(14) 0.0226(8) Uani 1 1 d . . . . .
H14C H 0.5962 0.6243 0.4830 0.027 Uiso 1 1 calc R U . . .
H14D H 0.6611 0.5569 0.5047 0.027 Uiso 1 1 calc R U . . .
C15* C 0.5030(4) 0.5683(2) 0.53265(15) 0.0242(8) Uani 1 1 d . . . . .
H15* H 0.5100 0.5188 0.5470 0.029 Uiso 1 1 calc R U . . .
C16* C 0.3788(4) 0.5799(2) 0.52056(14) 0.0206(8) Uani 1 1 d . . . . .
H16* H 0.3406 0.5766 0.5508 0.025 Uiso 1 1 calc R U . . .
C18* C 0.5391(5) 0.6517(4) 0.65914(18) 0.0449(14) Uani 1 1 d . . . . .
H18G H 0.5275 0.7040 0.6534 0.067 Uiso 1 1 calc R U . . .
H18H H 0.6178 0.6415 0.6606 0.067 Uiso 1 1 calc R U . . .
H18I H 0.5048 0.6381 0.6883 0.067 Uiso 1 1 calc R U . . .
C19* C 0.4868(4) 0.6065(3) 0.61958(16) 0.0325(10) Uani 1 1 d . . . . .
H19E H 0.4066 0.6145 0.6197 0.039 Uiso 1 1 calc R U . . .
H19F H 0.5001 0.5538 0.6253 0.039 Uiso 1 1 calc R U . . .
C20* C 0.5337(4) 0.6273(3) 0.57089(14) 0.0259(9) Uani 1 1 d . . . . .
H20* H 0.6154 0.6275 0.5736 0.031 Uiso 1 1 calc R U . . .
C21* C 0.4986(4) 0.7061(3) 0.55594(15) 0.0252(9) Uani 1 1 d . . . . .
H21C H 0.5118 0.7404 0.5816 0.030 Uiso 1 1 calc R U . . .
H21D H 0.5444 0.7219 0.5297 0.030 Uiso 1 1 calc R U . . .
C22* C 0.3275(4) 0.5174(2) 0.49179(16) 0.0257(9) Uani 1 1 d . . . . .
C23* C 0.1830(5) 0.4863(3) 0.43893(19) 0.0434(13) Uani 1 1 d . . . . .
H23D H 0.2308 0.4768 0.4126 0.065 Uiso 1 1 calc R U . . .
H23E H 0.1126 0.5054 0.4281 0.065 Uiso 1 1 calc R U . . .
H23F H 0.1710 0.4406 0.4558 0.065 Uiso 1 1 calc R U . . .
C24* C 0.3494(4) 0.7871(3) 0.53042(17) 0.0309(10) Uani 1 1 d . . . . .
H24D H 0.3929 0.8033 0.5041 0.046 Uiso 1 1 calc R U . . .
H24E H 0.3646 0.8189 0.5568 0.046 Uiso 1 1 calc R U . . .
H24F H 0.2714 0.7898 0.5227 0.046 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8486(2) 0.06739(13) 0.34217(9) 0.0789(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9594(2) 0.19487(14) 0.30093(8) 0.0788(6) Uani 1 1 d . . . . .
Cl3 Cl 1.0460(2) 0.12744(15) 0.38645(10) 0.0886(7) Uani 1 1 d . . . . .
C1C C 0.9249(7) 0.1454(5) 0.3541(3) 0.067(2) Uani 1 1 d . . . . .
H1C H 0.8777 0.1785 0.3730 0.080 Uiso 1 1 calc R U . . .
O1W O 0.5853(4) 0.4018(3) 0.33938(16) 0.0488(11) Uani 1 1 d G . . . .
H1WA H 0.6143 0.4297 0.3185 0.073 Uiso 1 1 d G U . . .
H1WB H 0.5651 0.3608 0.3271 0.073 Uiso 1 1 d G 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
N1 C13 1.390(5) . ?
N1 C2 1.395(5) . ?
N1 C3* 1.468(5) . ?
N4 C3 1.445(7) . ?
N4 C5 1.456(6) . ?
N4 C21 1.458(5) . ?
C2 C7 1.385(6) . ?
C2 C16 1.487(6) . ?
C3 C14 1.559(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.537(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.492(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.439(6) . ?
C8 C9 1.402(6) . ?
C8 C13 1.409(6) . ?
C9 C10 1.390(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(6) . ?
C11 C3' 1.514(6) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C14 C17 1.511(7) . ?
C14 C15 1.536(7) . ?
C14 H14 0.9800 . ?
C15 C20 1.576(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.547(6) . ?
C16 C17 1.594(7) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.529(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.529(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.533(6) . ?
C20 H20 0.9800 . ?
C21 H21 0.9800 . ?
O1' C22' 1.200(7) . ?
O2' C22' 1.347(6) . ?
O2' C23' 1.447(6) . ?
N1' C13' 1.386(5) . ?
N1' C2' 1.393(5) . ?
N1' H1' 0.8600 . ?
N4' C21' 1.460(7) . ?
N4' C24' 1.479(6) . ?
N4' C5' 1.492(5) . ?
C2' C7' 1.393(6) . ?
C2' C3' 1.499(6) . ?
C3' C14' 1.538(6) . ?
C3' H3' 0.9800 . ?
C5' C16' 1.535(6) . ?
C5' C6' 1.549(6) . ?
C5' H5' 0.9800 . ?
C6' C7' 1.491(6) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7' C8' 1.440(6) . ?
C8' C9' 1.406(6) . ?
C8' C13' 1.416(6) . ?
C9' C10' 1.370(7) . ?
C9' H9' 0.9300 . ?
C10' C11' 1.406(7) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.393(7) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.401(6) . ?
C12' H12' 0.9300 . ?
C14' C15' 1.550(6) . ?
C14' H14A 0.9700 . ?
C14' H14B 0.9700 . ?
C15' C16' 1.532(7) . ?
C15' C20' 1.558(6) . ?
C15' H15' 0.9800 . ?
C16' C22' 1.516(6) . ?
C16' H16' 0.9800 . ?
C18' C19' 1.508(9) . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' C20' 1.541(7) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C20' C21' 1.534(7) . ?
C20' H20' 0.9800 . ?
C21' H21A 0.9700 . ?
C21' H21B 0.9700 . ?
C23' H23A 0.9600 . ?
C23' H23B 0.9600 . ?
C23' H23C 0.9600 . ?
C24' H24A 0.9600 . ?
C24' H24B 0.9600 . ?
C24' H24C 0.9600 . ?
O1* C22* 1.212(6) . ?
O2* C22* 1.339(6) . ?
O2* C23* 1.450(6) . ?
N1* C2* 1.376(5) . ?
N1* C13* 1.381(6) . ?
N1* H1* 0.8600 . ?
N4* C24* 1.466(6) . ?
N4* C5* 1.474(5) . ?
N4* C21* 1.486(6) . ?
C2* C7* 1.374(6) . ?
C2* C3* 1.504(6) . ?
C3* C14* 1.535(6) . ?
C3* H3* 0.9800 . ?
C5* C16* 1.542(6) . ?
C5* C6* 1.557(5) . ?
C5* H5* 0.9800 . ?
C6* C7* 1.497(6) . ?
C6* H6*A 0.9700 . ?
C6* H6*B 0.9700 . ?
C7* C8* 1.445(6) . ?
C8* C13* 1.404(6) . ?
C8* C9* 1.406(6) . ?
C9* C10* 1.382(7) . ?
C9* H9* 0.9300 . ?
C10* C11* 1.399(8) . ?
C10* H10* 0.9300 . ?
C11* C12* 1.374(8) . ?
C11* H11* 0.9300 . ?
C12* C13* 1.405(6) . ?
C12* H12* 0.9300 . ?
C14* C15* 1.545(6) . ?
C14* H14C 0.9700 . ?
C14* H14D 0.9700 . ?
C15* C16* 1.539(6) . ?
C15* C20* 1.563(6) . ?
C15* H15* 0.9800 . ?
C16* C22* 1.518(6) . ?
C16* H16* 0.9800 . ?
C18* C19* 1.524(7) . ?
C18* H18G 0.9600 . ?
C18* H18H 0.9600 . ?
C18* H18I 0.9600 . ?
C19* C20* 1.545(6) . ?
C19* H19E 0.9700 . ?
C19* H19F 0.9700 . ?
C20* C21* 1.533(6) . ?
C20* H20* 0.9800 . ?
C21* H21C 0.9700 . ?
C21* H21D 0.9700 . ?
C23* H23D 0.9600 . ?
C23* H23E 0.9600 . ?
C23* H23F 0.9600 . ?
C24* H24D 0.9600 . ?
C24* H24E 0.9600 . ?
C24* H24F 0.9600 . ?
Cl1 C1C 1.703(9) . ?
Cl2 C1C 1.805(10) . ?
Cl3 C1C 1.748(9) . ?
C1C H1C 0.9800 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8489 . ?
 
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
C13 N1 C2 108.8(3) . . ?
C13 N1 C3* 124.8(3) . . ?
C2 N1 C3* 124.8(3) . . ?
C3 N4 C5 115.8(4) . . ?
C3 N4 C21 113.7(4) . . ?
C5 N4 C21 116.4(4) . . ?
C7 C2 N1 109.2(4) . . ?
C7 C2 C16 127.4(4) . . ?
N1 C2 C16 123.3(4) . . ?
N4 C3 C14 108.1(4) . . ?
N4 C3 H3A 110.1 . . ?
C14 C3 H3A 110.1 . . ?
N4 C3 H3B 110.1 . . ?
C14 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N4 C5 C6 117.6(4) . . ?
N4 C5 H5A 107.9 . . ?
C6 C5 H5A 107.9 . . ?
N4 C5 H5B 107.9 . . ?
C6 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C7 C6 C5 115.0(4) . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C2 C7 C8 106.7(4) . . ?
C2 C7 C6 127.9(4) . . ?
C8 C7 C6 125.4(4) . . ?
C9 C8 C13 118.6(4) . . ?
C9 C8 C7 133.8(4) . . ?
C13 C8 C7 107.6(4) . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 C3' 120.7(4) . . ?
C10 C11 C3' 119.5(4) . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C12 130.1(4) . . ?
N1 C13 C8 107.7(4) . . ?
C12 C13 C8 122.1(4) . . ?
C17 C14 C15 111.2(5) . . ?
C17 C14 C3 109.3(4) . . ?
C15 C14 C3 108.4(4) . . ?
C17 C14 H14 109.3 . . ?
C15 C14 H14 109.3 . . ?
C3 C14 H14 109.3 . . ?
C14 C15 C20 108.3(4) . . ?
C14 C15 H15A 110.0 . . ?
C20 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
C20 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C2 C16 C21 113.9(4) . . ?
C2 C16 C17 110.9(4) . . ?
C21 C16 C17 105.9(4) . . ?
C2 C16 H16 108.6 . . ?
C21 C16 H16 108.6 . . ?
C17 C16 H16 108.6 . . ?
C14 C17 C16 108.7(4) . . ?
C14 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C14 C17 H17B 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C18 C19 C20 112.4(4) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C21 111.7(4) . . ?
C19 C20 C15 111.8(4) . . ?
C21 C20 C15 107.5(4) . . ?
C19 C20 H20 108.6 . . ?
C21 C20 H20 108.6 . . ?
C15 C20 H20 108.6 . . ?
N4 C21 C20 108.6(3) . . ?
N4 C21 C16 113.5(4) . . ?
C20 C21 C16 108.4(3) . . ?
N4 C21 H21 108.7 . . ?
C20 C21 H21 108.7 . . ?
C16 C21 H21 108.7 . . ?
C22' O2' C23' 116.4(4) . . ?
C13' N1' C2' 109.2(3) . . ?
C13' N1' H1' 125.4 . . ?
C2' N1' H1' 125.4 . . ?
C21' N4' C24' 111.1(4) . . ?
C21' N4' C5' 113.3(4) . . ?
C24' N4' C5' 110.7(4) . . ?
N1' C2' C7' 109.0(4) . . ?
N1' C2' C3' 118.8(4) . . ?
C7' C2' C3' 132.3(4) . . ?
C2' C3' C11 111.8(3) . . ?
C2' C3' C14' 114.3(4) . . ?
C11 C3' C14' 107.6(3) . . ?
C2' C3' H3' 107.7 . . ?
C11 C3' H3' 107.7 . . ?
C14' C3' H3' 107.7 . . ?
N4' C5' C16' 106.4(3) . . ?
N4' C5' C6' 113.9(4) . . ?
C16' C5' C6' 114.3(4) . . ?
N4' C5' H5' 107.3 . . ?
C16' C5' H5' 107.3 . . ?
C6' C5' H5' 107.3 . . ?
C7' C6' C5' 113.6(4) . . ?
C7' C6' H6'A 108.8 . . ?
C5' C6' H6'A 108.8 . . ?
C7' C6' H6'B 108.8 . . ?
C5' C6' H6'B 108.8 . . ?
H6'A C6' H6'B 107.7 . . ?
C2' C7' C8' 106.8(4) . . ?
C2' C7' C6' 128.9(4) . . ?
C8' C7' C6' 124.2(4) . . ?
C9' C8' C13' 119.5(4) . . ?
C9' C8' C7' 132.9(4) . . ?
C13' C8' C7' 107.4(4) . . ?
C10' C9' C8' 118.8(4) . . ?
C10' C9' H9' 120.6 . . ?
C8' C9' H9' 120.6 . . ?
C9' C10' C11' 121.5(4) . . ?
C9' C10' H10' 119.2 . . ?
C11' C10' H10' 119.2 . . ?
C12' C11' C10' 121.2(4) . . ?
C12' C11' H11' 119.4 . . ?
C10' C11' H11' 119.4 . . ?
C11' C12' C13' 117.2(4) . . ?
C11' C12' H12' 121.4 . . ?
C13' C12' H12' 121.4 . . ?
N1' C13' C12' 130.6(4) . . ?
N1' C13' C8' 107.7(4) . . ?
C12' C13' C8' 121.7(4) . . ?
C3' C14' C15' 121.5(4) . . ?
C3' C14' H14A 107.0 . . ?
C15' C14' H14A 107.0 . . ?
C3' C14' H14B 107.0 . . ?
C15' C14' H14B 107.0 . . ?
H14A C14' H14B 106.7 . . ?
C16' C15' C14' 118.6(4) . . ?
C16' C15' C20' 106.7(4) . . ?
C14' C15' C20' 108.2(4) . . ?
C16' C15' H15' 107.7 . . ?
C14' C15' H15' 107.7 . . ?
C20' C15' H15' 107.7 . . ?
C22' C16' C15' 114.0(4) . . ?
C22' C16' C5' 116.3(4) . . ?
C15' C16' C5' 114.1(4) . . ?
C22' C16' H16' 103.4 . . ?
C15' C16' H16' 103.4 . . ?
C5' C16' H16' 103.4 . . ?
C19' C18' H18D 109.5 . . ?
C19' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C19' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C18' C19' C20' 113.6(5) . . ?
C18' C19' H19C 108.8 . . ?
C20' C19' H19C 108.8 . . ?
C18' C19' H19D 108.8 . . ?
C20' C19' H19D 108.8 . . ?
H19C C19' H19D 107.7 . . ?
C21' C20' C19' 111.2(4) . . ?
C21' C20' C15' 109.4(4) . . ?
C19' C20' C15' 114.5(4) . . ?
C21' C20' H20' 107.1 . . ?
C19' C20' H20' 107.1 . . ?
C15' C20' H20' 107.1 . . ?
N4' C21' C20' 114.3(4) . . ?
N4' C21' H21A 108.7 . . ?
C20' C21' H21A 108.7 . . ?
N4' C21' H21B 108.7 . . ?
C20' C21' H21B 108.7 . . ?
H21A C21' H21B 107.6 . . ?
O1' C22' O2' 123.9(4) . . ?
O1' C22' C16' 125.2(5) . . ?
O2' C22' C16' 110.3(4) . . ?
O2' C23' H23A 109.5 . . ?
O2' C23' H23B 109.5 . . ?
H23A C23' H23B 109.5 . . ?
O2' C23' H23C 109.5 . . ?
H23A C23' H23C 109.5 . . ?
H23B C23' H23C 109.5 . . ?
N4' C24' H24A 109.5 . . ?
N4' C24' H24B 109.5 . . ?
H24A C24' H24B 109.5 . . ?
N4' C24' H24C 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
C22* O2* C23* 115.6(4) . . ?
C2* N1* C13* 108.9(4) . . ?
C2* N1* H1* 125.6 . . ?
C13* N1* H1* 125.6 . . ?
C24* N4* C5* 110.7(3) . . ?
C24* N4* C21* 109.6(4) . . ?
C5* N4* C21* 112.5(3) . . ?
C7* C2* N1* 110.1(4) . . ?
C7* C2* C3* 132.2(4) . . ?
N1* C2* C3* 117.7(4) . . ?
N1 C3* C2* 110.8(3) . . ?
N1 C3* C14* 110.5(3) . . ?
C2* C3* C14* 114.9(3) . . ?
N1 C3* H3* 106.7 . . ?
C2* C3* H3* 106.7 . . ?
C14* C3* H3* 106.7 . . ?
N4* C5* C16* 106.0(3) . . ?
N4* C5* C6* 114.2(3) . . ?
C16* C5* C6* 115.2(3) . . ?
N4* C5* H5* 107.0 . . ?
C16* C5* H5* 107.0 . . ?
C6* C5* H5* 107.0 . . ?
C7* C6* C5* 116.2(3) . . ?
C7* C6* H6*A 108.2 . . ?
C5* C6* H6*A 108.2 . . ?
C7* C6* H6*B 108.2 . . ?
C5* C6* H6*B 108.2 . . ?
H6*A C6* H6*B 107.4 . . ?
C2* C7* C8* 106.0(4) . . ?
C2* C7* C6* 130.8(4) . . ?
C8* C7* C6* 123.1(4) . . ?
C13* C8* C9* 118.6(4) . . ?
C13* C8* C7* 107.4(4) . . ?
C9* C8* C7* 134.0(4) . . ?
C10* C9* C8* 118.9(4) . . ?
C10* C9* H9* 120.5 . . ?
C8* C9* H9* 120.5 . . ?
C9* C10* C11* 121.2(5) . . ?
C9* C10* H10* 119.4 . . ?
C11* C10* H10* 119.4 . . ?
C12* C11* C10* 121.4(5) . . ?
C12* C11* H11* 119.3 . . ?
C10* C11* H11* 119.3 . . ?
C11* C12* C13* 117.3(5) . . ?
C11* C12* H12* 121.4 . . ?
C13* C12* H12* 121.4 . . ?
N1* C13* C8* 107.6(4) . . ?
N1* C13* C12* 129.9(4) . . ?
C8* C13* C12* 122.5(4) . . ?
C3* C14* C15* 117.1(4) . . ?
C3* C14* H14C 108.0 . . ?
C15* C14* H14C 108.0 . . ?
C3* C14* H14D 108.0 . . ?
C15* C14* H14D 108.0 . . ?
H14C C14* H14D 107.3 . . ?
C16* C15* C14* 118.1(3) . . ?
C16* C15* C20* 107.0(3) . . ?
C14* C15* C20* 109.3(4) . . ?
C16* C15* H15* 107.3 . . ?
C14* C15* H15* 107.3 . . ?
C20* C15* H15* 107.3 . . ?
C22* C16* C15* 114.3(4) . . ?
C22* C16* C5* 114.9(4) . . ?
C15* C16* C5* 113.5(3) . . ?
C22* C16* H16* 104.1 . . ?
C15* C16* H16* 104.1 . . ?
C5* C16* H16* 104.1 . . ?
C19* C18* H18G 109.5 . . ?
C19* C18* H18H 109.5 . . ?
H18G C18* H18H 109.5 . . ?
C19* C18* H18I 109.5 . . ?
H18G C18* H18I 109.5 . . ?
H18H C18* H18I 109.5 . . ?
C18* C19* C20* 112.9(5) . . ?
C18* C19* H19E 109.0 . . ?
C20* C19* H19E 109.0 . . ?
C18* C19* H19F 109.0 . . ?
C20* C19* H19F 109.0 . . ?
H19E C19* H19F 107.8 . . ?
C21* C20* C19* 111.9(4) . . ?
C21* C20* C15* 111.3(3) . . ?
C19* C20* C15* 112.4(4) . . ?
C21* C20* H20* 107.0 . . ?
C19* C20* H20* 107.0 . . ?
C15* C20* H20* 107.0 . . ?
N4* C21* C20* 112.3(4) . . ?
N4* C21* H21C 109.1 . . ?
C20* C21* H21C 109.1 . . ?
N4* C21* H21D 109.1 . . ?
C20* C21* H21D 109.1 . . ?
H21C C21* H21D 107.9 . . ?
O1* C22* O2* 124.5(4) . . ?
O1* C22* C16* 124.2(4) . . ?
O2* C22* C16* 111.1(4) . . ?
O2* C23* H23D 109.5 . . ?
O2* C23* H23E 109.5 . . ?
H23D C23* H23E 109.5 . . ?
O2* C23* H23F 109.5 . . ?
H23D C23* H23F 109.5 . . ?
H23E C23* H23F 109.5 . . ?
N4* C24* H24D 109.5 . . ?
N4* C24* H24E 109.5 . . ?
H24D C24* H24E 109.5 . . ?
N4* C24* H24F 109.5 . . ?
H24D C24* H24F 109.5 . . ?
H24E C24* H24F 109.5 . . ?
Cl1 C1C Cl3 113.5(5) . . ?
Cl1 C1C Cl2 110.9(5) . . ?
Cl3 C1C Cl2 110.2(5) . . ?
Cl1 C1C H1C 107.3 . . ?
Cl3 C1C H1C 107.3 . . ?
Cl2 C1C H1C 107.3 . . ?
H1WA O1W H1WB 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C13 N1 C2 C7 0.1(5) . . . . ?
C3* N1 C2 C7 -165.7(4) . . . . ?
C13 N1 C2 C16 -177.0(4) . . . . ?
C3* N1 C2 C16 17.1(6) . . . . ?
C5 N4 C3 C14 132.8(4) . . . . ?
C21 N4 C3 C14 -5.8(6) . . . . ?
C3 N4 C5 C6 -65.8(6) . . . . ?
C21 N4 C5 C6 71.7(6) . . . . ?
N4 C5 C6 C7 -63.8(6) . . . . ?
N1 C2 C7 C8 0.1(5) . . . . ?
C16 C2 C7 C8 177.1(4) . . . . ?
N1 C2 C7 C6 -179.4(4) . . . . ?
C16 C2 C7 C6 -2.4(8) . . . . ?
C5 C6 C7 C2 46.5(7) . . . . ?
C5 C6 C7 C8 -132.9(5) . . . . ?
C2 C7 C8 C9 179.8(5) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C2 C7 C8 C13 -0.3(5) . . . . ?
C6 C7 C8 C13 179.3(4) . . . . ?
C13 C8 C9 C10 -2.3(7) . . . . ?
C7 C8 C9 C10 177.6(5) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C9 C10 C11 C3' -173.3(4) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C3' C11 C12 C13 173.9(4) . . . . ?
C2 N1 C13 C12 176.7(4) . . . . ?
C3* N1 C13 C12 -17.5(7) . . . . ?
C2 N1 C13 C8 -0.2(5) . . . . ?
C3* N1 C13 C8 165.6(4) . . . . ?
C11 C12 C13 N1 -178.1(4) . . . . ?
C11 C12 C13 C8 -1.5(6) . . . . ?
C9 C8 C13 N1 -179.8(4) . . . . ?
C7 C8 C13 N1 0.3(5) . . . . ?
C9 C8 C13 C12 3.0(6) . . . . ?
C7 C8 C13 C12 -176.9(4) . . . . ?
N4 C3 C14 C17 -57.3(6) . . . . ?
N4 C3 C14 C15 64.0(5) . . . . ?
C17 C14 C15 C20 65.2(5) . . . . ?
C3 C14 C15 C20 -54.9(5) . . . . ?
C7 C2 C16 C21 -47.8(6) . . . . ?
N1 C2 C16 C21 128.8(4) . . . . ?
C7 C2 C16 C17 71.6(6) . . . . ?
N1 C2 C16 C17 -111.8(5) . . . . ?
C15 C14 C17 C16 -53.6(6) . . . . ?
C3 C14 C17 C16 66.0(5) . . . . ?
C2 C16 C17 C14 -136.4(4) . . . . ?
C21 C16 C17 C14 -12.3(5) . . . . ?
C18 C19 C20 C21 -165.0(4) . . . . ?
C18 C19 C20 C15 74.6(5) . . . . ?
C14 C15 C20 C19 116.4(4) . . . . ?
C14 C15 C20 C21 -6.4(5) . . . . ?
C3 N4 C21 C20 -58.4(5) . . . . ?
C5 N4 C21 C20 163.2(4) . . . . ?
C3 N4 C21 C16 62.3(5) . . . . ?
C5 N4 C21 C16 -76.0(5) . . . . ?
C19 C20 C21 N4 -58.7(5) . . . . ?
C15 C20 C21 N4 64.2(4) . . . . ?
C19 C20 C21 C16 177.4(4) . . . . ?
C15 C20 C21 C16 -59.7(4) . . . . ?
C2 C16 C21 N4 72.2(5) . . . . ?
C17 C16 C21 N4 -49.9(5) . . . . ?
C2 C16 C21 C20 -166.9(4) . . . . ?
C17 C16 C21 C20 70.9(4) . . . . ?
C13' N1' C2' C7' -2.2(5) . . . . ?
C13' N1' C2' C3' 177.3(3) . . . . ?
N1' C2' C3' C11 72.4(5) . . . . ?
C7' C2' C3' C11 -108.2(5) . . . . ?
N1' C2' C3' C14' -165.1(4) . . . . ?
C7' C2' C3' C14' 14.2(6) . . . . ?
C12 C11 C3' C2' 28.6(5) . . . . ?
C10 C11 C3' C2' -156.8(4) . . . . ?
C12 C11 C3' C14' -97.6(4) . . . . ?
C10 C11 C3' C14' 77.0(5) . . . . ?
C21' N4' C5' C16' 55.9(5) . . . . ?
C24' N4' C5' C16' -178.6(4) . . . . ?
C21' N4' C5' C6' -70.9(5) . . . . ?
C24' N4' C5' C6' 54.5(5) . . . . ?
N4' C5' C6' C7' 161.2(4) . . . . ?
C16' C5' C6' C7' 38.6(5) . . . . ?
N1' C2' C7' C8' 2.4(5) . . . . ?
C3' C2' C7' C8' -177.0(4) . . . . ?
N1' C2' C7' C6' 179.1(4) . . . . ?
C3' C2' C7' C6' -0.3(8) . . . . ?
C5' C6' C7' C2' -80.6(6) . . . . ?
C5' C6' C7' C8' 95.5(5) . . . . ?
C2' C7' C8' C9' 172.5(5) . . . . ?
C6' C7' C8' C9' -4.4(8) . . . . ?
C2' C7' C8' C13' -1.7(5) . . . . ?
C6' C7' C8' C13' -178.6(4) . . . . ?
C13' C8' C9' C10' -1.3(6) . . . . ?
C7' C8' C9' C10' -175.0(4) . . . . ?
C8' C9' C10' C11' -0.4(7) . . . . ?
C9' C10' C11' C12' 1.0(7) . . . . ?
C10' C11' C12' C13' 0.2(7) . . . . ?
C2' N1' C13' C12' -175.8(4) . . . . ?
C2' N1' C13' C8' 1.0(5) . . . . ?
C11' C12' C13' N1' 174.6(4) . . . . ?
C11' C12' C13' C8' -1.9(6) . . . . ?
C9' C8' C13' N1' -174.7(4) . . . . ?
C7' C8' C13' N1' 0.4(5) . . . . ?
C9' C8' C13' C12' 2.4(6) . . . . ?
C7' C8' C13' C12' 177.6(4) . . . . ?
C2' C3' C14' C15' 63.8(5) . . . . ?
C11 C3' C14' C15' -171.4(4) . . . . ?
C3' C14' C15' C16' -52.1(6) . . . . ?
C3' C14' C15' C20' -173.6(4) . . . . ?
C14' C15' C16' C22' 74.9(5) . . . . ?
C20' C15' C16' C22' -162.8(4) . . . . ?
C14' C15' C16' C5' -62.0(5) . . . . ?
C20' C15' C16' C5' 60.2(4) . . . . ?
N4' C5' C16' C22' 163.8(4) . . . . ?
C6' C5' C16' C22' -69.6(5) . . . . ?
N4' C5' C16' C15' -60.3(5) . . . . ?
C6' C5' C16' C15' 66.4(5) . . . . ?
C18' C19' C20' C21' -174.4(5) . . . . ?
C18' C19' C20' C15' 60.9(7) . . . . ?
C16' C15' C20' C21' -53.5(5) . . . . ?
C14' C15' C20' C21' 75.1(5) . . . . ?
C16' C15' C20' C19' 72.1(5) . . . . ?
C14' C15' C20' C19' -159.3(4) . . . . ?
C24' N4' C21' C20' 178.2(4) . . . . ?
C5' N4' C21' C20' -56.6(5) . . . . ?
C19' C20' C21' N4' -73.2(5) . . . . ?
C15' C20' C21' N4' 54.3(5) . . . . ?
C23' O2' C22' O1' -6.5(6) . . . . ?
C23' O2' C22' C16' -178.3(4) . . . . ?
C15' C16' C22' O1' 17.3(6) . . . . ?
C5' C16' C22' O1' 153.3(4) . . . . ?
C15' C16' C22' O2' -170.9(3) . . . . ?
C5' C16' C22' O2' -34.9(5) . . . . ?
C13* N1* C2* C7* 0.0(5) . . . . ?
C13* N1* C2* C3* 176.8(4) . . . . ?
C13 N1 C3* C2* 54.7(5) . . . . ?
C2 N1 C3* C2* -141.7(4) . . . . ?
C13 N1 C3* C14* -73.9(5) . . . . ?
C2 N1 C3* C14* 89.7(5) . . . . ?
C7* C2* C3* N1 -131.4(5) . . . . ?
N1* C2* C3* N1 52.7(5) . . . . ?
C7* C2* C3* C14* -5.2(6) . . . . ?
N1* C2* C3* C14* 178.8(4) . . . . ?
C24* N4* C5* C16* -176.3(4) . . . . ?
C21* N4* C5* C16* 60.7(4) . . . . ?
C24* N4* C5* C6* 55.8(5) . . . . ?
C21* N4* C5* C6* -67.2(5) . . . . ?
N4* C5* C6* C7* 161.9(4) . . . . ?
C16* C5* C6* C7* 38.9(5) . . . . ?
N1* C2* C7* C8* 1.3(5) . . . . ?
C3* C2* C7* C8* -174.9(4) . . . . ?
N1* C2* C7* C6* -178.9(4) . . . . ?
C3* C2* C7* C6* 5.0(8) . . . . ?
C5* C6* C7* C2* -74.3(6) . . . . ?
C5* C6* C7* C8* 105.5(5) . . . . ?
C2* C7* C8* C13* -2.1(5) . . . . ?
C6* C7* C8* C13* 178.0(4) . . . . ?
C2* C7* C8* C9* 177.9(5) . . . . ?
C6* C7* C8* C9* -2.0(7) . . . . ?
C13* C8* C9* C10* 0.3(6) . . . . ?
C7* C8* C9* C10* -179.6(5) . . . . ?
C8* C9* C10* C11* -2.2(7) . . . . ?
C9* C10* C11* C12* 3.5(8) . . . . ?
C10* C11* C12* C13* -2.7(8) . . . . ?
C2* N1* C13* C8* -1.3(5) . . . . ?
C2* N1* C13* C12* -179.4(5) . . . . ?
C9* C8* C13* N1* -177.8(4) . . . . ?
C7* C8* C13* N1* 2.1(5) . . . . ?
C9* C8* C13* C12* 0.4(7) . . . . ?
C7* C8* C13* C12* -179.7(4) . . . . ?
C11* C12* C13* N1* 178.6(5) . . . . ?
C11* C12* C13* C8* 0.7(7) . . . . ?
N1 C3* C14* C15* -155.4(3) . . . . ?
C2* C3* C14* C15* 78.2(5) . . . . ?
C3* C14* C15* C16* -49.6(5) . . . . ?
C3* C14* C15* C20* -172.2(4) . . . . ?
C14* C15* C16* C22* 68.7(5) . . . . ?
C20* C15* C16* C22* -167.6(3) . . . . ?
C14* C15* C16* C5* -65.7(5) . . . . ?
C20* C15* C16* C5* 58.0(4) . . . . ?
N4* C5* C16* C22* 163.4(3) . . . . ?
C6* C5* C16* C22* -69.3(5) . . . . ?
N4* C5* C16* C15* -62.4(4) . . . . ?
C6* C5* C16* C15* 64.9(5) . . . . ?
C18* C19* C20* C21* -68.3(5) . . . . ?
C18* C19* C20* C15* 165.7(4) . . . . ?
C16* C15* C20* C21* -51.3(4) . . . . ?
C14* C15* C20* C21* 77.6(4) . . . . ?
C16* C15* C20* C19* 75.1(4) . . . . ?
C14* C15* C20* C19* -156.0(4) . . . . ?
C24* N4* C21* C20* 177.4(3) . . . . ?
C5* N4* C21* C20* -59.0(4) . . . . ?
C19* C20* C21* N4* -73.6(5) . . . . ?
C15* C20* C21* N4* 53.1(5) . . . . ?
C23* O2* C22* O1* -8.7(6) . . . . ?
C23* O2* C22* C16* 176.8(4) . . . . ?
C15* C16* C22* O1* 26.3(6) . . . . ?
C5* C16* C22* O1* 160.0(4) . . . . ?
C15* C16* C22* O2* -159.2(3) . . . . ?
C5* C16* C22* O2* -25.4(5) . . . . ?
 
_refine_diff_density_max    0.557
_refine_diff_density_min   -1.166
_refine_diff_density_rms    0.096




