 
data_BG41m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C25 H26 Cl2 N2 O6' 
_chemical_formula_sum
 'C25 H26 Cl2 N2 O6' 
_chemical_formula_weight          521.38

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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                    11.4475(6)
_cell_length_b                    12.6239(7)
_cell_length_c                    17.9127(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2588.6(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     294(2)
_cell_measurement_reflns_used     5183
_cell_measurement_theta_min       2.40
_cell_measurement_theta_max       24.94
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_diffrn     1.338          
_exptl_crystal_F_000              1088
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.110
_exptl_absorpt_coefficient_mu     0.293
_shelx_estimated_absorpt_T_min    0.938
_shelx_estimated_absorpt_T_max    0.969
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.92
_exptl_absorpt_correction_T_max   0.97
_exptl_absorpt_process_details    'SADABS; Bruker,2001'

_diffrn_ambient_temperature       294(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_measurement_device_type   'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             32583
_diffrn_reflns_av_unetI/netI      0.0214
_diffrn_reflns_av_R_equivalents   0.0269
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          1.974
_diffrn_reflns_theta_max          28.320
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              6392
_reflns_number_gt                 5424
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.776
_reflns_Friedel_fraction_max      0.986
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'SMART (Bruker, 2001)'
_computing_cell_refinement        'SAINT (Bruker, 2001)'
_computing_data_reduction         'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXL-2014/7 (Sheldrick, 2015)' 
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2015)' 
_computing_molecular_graphics	  'SHELXL2014 (Sheldrick, 2015)' 
_computing_publication_material   'SHELXL2014 (Sheldrick, 2015)' 

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+1.0538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 2056 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.044(16)
_chemical_absolute_configuration  ad
_refine_ls_number_reflns          6392
_refine_ls_number_parameters      321
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0574
_refine_ls_R_factor_gt            0.0480
_refine_ls_wR_factor_ref          0.1206
_refine_ls_wR_factor_gt           0.1146
_refine_ls_goodness_of_fit_ref    0.953
_refine_ls_restrained_S_all       0.953
_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
C1 C 0.6157(2) 0.5056(2) 0.01331(16) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.4227(2) 0.5342(2) -0.03038(15) 0.0387(5) Uani 1 1 d . . . . .
C3 C 0.3152(2) 0.5782(3) -0.04918(17) 0.0465(6) Uani 1 1 d . . . . .
H3 H 0.3050 0.6511 -0.0534 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2246(2) 0.5082(3) -0.06124(18) 0.0522(7) Uani 1 1 d . . . . .
C5 C 0.2344(3) 0.3995(3) -0.0552(2) 0.0610(9) Uani 1 1 d . . . . .
H5 H 0.1709 0.3560 -0.0656 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3393(3) 0.3568(3) -0.0337(2) 0.0560(8) Uani 1 1 d . . . . .
H6 H 0.3477 0.2841 -0.0273 0.067 Uiso 1 1 calc R U . . .
C7 C 0.4328(2) 0.4250(2) -0.02160(16) 0.0438(6) Uani 1 1 d . . . . .
C8 C 0.5493(3) 0.3997(2) 0.00449(18) 0.0472(7) Uani 1 1 d . . . . .
C9 C 0.7269(3) 0.5003(3) -0.03512(18) 0.0500(7) Uani 1 1 d . . . . .
C10 C 0.7943(3) 0.4549(4) -0.1562(2) 0.0714(10) Uani 1 1 d . . . . .
H10A H 0.8531 0.5095 -0.1499 0.086 Uiso 1 1 calc R U . . .
H10B H 0.7657 0.4588 -0.2071 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8492(5) 0.3483(4) -0.1436(3) 0.0963(15) Uani 1 1 d . . . . .
H11A H 0.8853 0.3468 -0.0952 0.145 Uiso 1 1 calc R U . . .
H11B H 0.9072 0.3356 -0.1812 0.145 Uiso 1 1 calc R U . . .
H11C H 0.7902 0.2943 -0.1462 0.145 Uiso 1 1 calc R U . . .
C12 C 0.6458(2) 0.5271(2) 0.09674(17) 0.0450(6) Uani 1 1 d . . . . .
H12 H 0.6899 0.5935 0.0993 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8272(3) 0.4646(2) 0.15280(16) 0.0453(6) Uani 1 1 d . . . . .
C14 C 1.0033(3) 0.3691(3) 0.19081(19) 0.0549(8) Uani 1 1 d . . . . .
C15 C 1.0801(4) 0.4096(5) 0.1288(3) 0.0862(13) Uani 1 1 d . . . . .
H15A H 1.0704 0.4848 0.1240 0.129 Uiso 1 1 calc R U . . .
H15B H 1.0585 0.3759 0.0827 0.129 Uiso 1 1 calc R U . . .
H15C H 1.1602 0.3938 0.1400 0.129 Uiso 1 1 calc R U . . .
C16 C 1.0222(4) 0.2507(3) 0.2039(3) 0.0822(13) Uani 1 1 d . . . . .
H16A H 1.0198 0.2140 0.1570 0.123 Uiso 1 1 calc R U . . .
H16B H 0.9617 0.2240 0.2360 0.123 Uiso 1 1 calc R U . . .
H16C H 1.0968 0.2397 0.2271 0.123 Uiso 1 1 calc R U . . .
C17 C 1.0175(4) 0.4274(4) 0.2635(2) 0.0735(11) Uani 1 1 d . . . . .
H17A H 0.9574 0.4056 0.2976 0.110 Uiso 1 1 calc R U . . .
H17B H 1.0114 0.5022 0.2548 0.110 Uiso 1 1 calc R U . . .
H17C H 1.0927 0.4115 0.2844 0.110 Uiso 1 1 calc R U . . .
C18 C 0.5354(3) 0.5402(3) 0.14354(17) 0.0489(7) Uani 1 1 d . . . . .
C19 C 0.4809(3) 0.4545(3) 0.1763(2) 0.0640(9) Uani 1 1 d . . . . .
H19 H 0.5126 0.3872 0.1706 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3799(4) 0.4672(4) 0.2176(3) 0.0822(12) Uani 1 1 d . . . . .
H20 H 0.3443 0.4085 0.2392 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3317(4) 0.5657(4) 0.2270(3) 0.0819(12) Uani 1 1 d . . . . .
H21 H 0.2640 0.5747 0.2549 0.098 Uiso 1 1 calc R U . . .
C22 C 0.3860(4) 0.6509(3) 0.1940(2) 0.0706(10) Uani 1 1 d . . . . .
C23 C 0.4868(3) 0.6400(3) 0.15323(19) 0.0567(8) Uani 1 1 d . . . . .
H23 H 0.5222 0.6991 0.1322 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5682(3) 0.6868(2) -0.02896(17) 0.0462(6) Uani 1 1 d . . . . .
C25 C 0.4848(4) 0.7663(3) -0.0603(2) 0.0689(10) Uani 1 1 d . . . . .
H25A H 0.5260 0.8305 -0.0717 0.103 Uiso 1 1 calc R U . . .
H25B H 0.4247 0.7808 -0.0243 0.103 Uiso 1 1 calc R U . . .
H25C H 0.4501 0.7386 -0.1050 0.103 Uiso 1 1 calc R U . . .
Cl1 Cl 0.08888(8) 0.55993(10) -0.08433(8) 0.0875(4) Uani 1 1 d . . . . .
Cl2 Cl 0.32633(15) 0.77583(13) 0.20584(12) 0.1335(7) Uani 1 1 d . . . . .
N1 N 0.53067(18) 0.58387(17) -0.01567(13) 0.0395(5) Uani 1 1 d . . . . .
N2 N 0.7193(2) 0.4435(2) 0.12517(17) 0.0530(6) Uani 1 1 d . . . . .
H2 H 0.6943 0.3793 0.1246 0.064 Uiso 1 1 calc R U . . .
O1 O 0.5896(2) 0.31406(17) 0.02072(16) 0.0675(7) Uani 1 1 d . . . . .
O2 O 0.6691(2) 0.70857(18) -0.01398(16) 0.0630(6) Uani 1 1 d . . . . .
O3 O 0.8237(2) 0.5100(3) -0.01259(15) 0.0756(8) Uani 1 1 d . . . . .
O4 O 0.69759(19) 0.4751(2) -0.10475(13) 0.0595(6) Uani 1 1 d . . . . .
O5 O 0.8643(2) 0.55168(19) 0.16566(13) 0.0578(6) Uani 1 1 d . . . . .
O6 O 0.8815(2) 0.37205(18) 0.16535(13) 0.0555(5) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 N1 1.481(3) . ?
C1 C8 1.545(4) . ?
C1 C9 1.543(4) . ?
C1 C12 1.558(4) . ?
C2 C7 1.393(4) . ?
C2 C3 1.391(4) . ?
C2 N1 1.411(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 Cl1 1.736(3) . ?
C5 C6 1.372(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.449(4) . ?
C8 O1 1.211(4) . ?
C9 O3 1.185(4) . ?
C9 O4 1.330(4) . ?
C10 O4 1.463(4) . ?
C10 C11 1.502(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.442(4) . ?
C12 C18 1.525(4) . ?
C12 H12 0.9800 . ?
C13 O5 1.201(4) . ?
C13 O6 1.343(4) . ?
C13 N2 1.357(4) . ?
C14 O6 1.467(4) . ?
C14 C17 1.504(5) . ?
C14 C15 1.506(6) . ?
C14 C16 1.529(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.380(5) . ?
C18 C23 1.389(5) . ?
C19 C20 1.382(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(5) . ?
C22 Cl2 1.732(4) . ?
C23 H23 0.9300 . ?
C24 O2 1.217(4) . ?
C24 N1 1.390(4) . ?
C24 C25 1.494(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N2 H2 0.8600 . ?
 
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
N1 C1 C8 102.6(2) . . ?
N1 C1 C9 112.0(2) . . ?
C8 C1 C9 108.1(2) . . ?
N1 C1 C12 111.5(2) . . ?
C8 C1 C12 111.0(2) . . ?
C9 C1 C12 111.4(2) . . ?
C7 C2 C3 119.8(3) . . ?
C7 C2 N1 110.2(2) . . ?
C3 C2 N1 130.0(2) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 124.3(3) . . ?
C3 C4 Cl1 118.0(3) . . ?
C5 C4 Cl1 117.7(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 122.1(3) . . ?
C6 C7 C8 128.5(3) . . ?
C2 C7 C8 109.4(2) . . ?
O1 C8 C7 128.7(3) . . ?
O1 C8 C1 124.1(3) . . ?
C7 C8 C1 107.1(2) . . ?
O3 C9 O4 125.5(3) . . ?
O3 C9 C1 125.1(3) . . ?
O4 C9 C1 109.2(2) . . ?
O4 C10 C11 112.2(3) . . ?
O4 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
O4 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C18 111.6(3) . . ?
N2 C12 C1 109.9(2) . . ?
C18 C12 C1 111.3(2) . . ?
N2 C12 H12 108.0 . . ?
C18 C12 H12 108.0 . . ?
C1 C12 H12 108.0 . . ?
O5 C13 O6 126.9(3) . . ?
O5 C13 N2 124.8(3) . . ?
O6 C13 N2 108.2(3) . . ?
O6 C14 C17 111.1(3) . . ?
O6 C14 C15 108.5(3) . . ?
C17 C14 C15 114.2(4) . . ?
O6 C14 C16 101.9(3) . . ?
C17 C14 C16 109.3(3) . . ?
C15 C14 C16 111.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.5(3) . . ?
C19 C18 C12 121.6(3) . . ?
C23 C18 C12 119.9(3) . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 Cl2 119.2(3) . . ?
C21 C22 Cl2 118.8(3) . . ?
C22 C23 C18 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
O2 C24 N1 117.8(3) . . ?
O2 C24 C25 122.5(3) . . ?
N1 C24 C25 119.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 N1 C2 130.9(2) . . ?
C24 N1 C1 118.8(2) . . ?
C2 N1 C1 110.2(2) . . ?
C13 N2 C12 121.1(3) . . ?
C13 N2 H2 119.4 . . ?
C12 N2 H2 119.4 . . ?
C9 O4 C10 116.2(3) . . ?
C13 O6 C14 121.0(3) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C7 C2 C3 C4 -2.7(4) . . . . ?
N1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C4 Cl1 179.7(2) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
Cl1 C4 C5 C6 -177.0(3) . . . . ?
C4 C5 C6 C7 -2.5(5) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C5 C6 C7 C8 176.8(3) . . . . ?
C3 C2 C7 C6 2.4(5) . . . . ?
N1 C2 C7 C6 -179.2(3) . . . . ?
C3 C2 C7 C8 -174.8(3) . . . . ?
N1 C2 C7 C8 3.7(3) . . . . ?
C6 C7 C8 O1 0.5(6) . . . . ?
C2 C7 C8 O1 177.4(3) . . . . ?
C6 C7 C8 C1 -176.1(3) . . . . ?
C2 C7 C8 C1 0.8(3) . . . . ?
N1 C1 C8 O1 178.6(3) . . . . ?
C9 C1 C8 O1 60.1(4) . . . . ?
C12 C1 C8 O1 -62.3(4) . . . . ?
N1 C1 C8 C7 -4.7(3) . . . . ?
C9 C1 C8 C7 -123.2(3) . . . . ?
C12 C1 C8 C7 114.5(3) . . . . ?
N1 C1 C9 O3 126.3(4) . . . . ?
C8 C1 C9 O3 -121.4(4) . . . . ?
C12 C1 C9 O3 0.8(5) . . . . ?
N1 C1 C9 O4 -58.5(3) . . . . ?
C8 C1 C9 O4 53.9(3) . . . . ?
C12 C1 C9 O4 176.0(3) . . . . ?
N1 C1 C12 N2 174.2(2) . . . . ?
C8 C1 C12 N2 60.5(3) . . . . ?
C9 C1 C12 N2 -59.9(3) . . . . ?
N1 C1 C12 C18 50.1(3) . . . . ?
C8 C1 C12 C18 -63.6(3) . . . . ?
C9 C1 C12 C18 175.9(2) . . . . ?
N2 C12 C18 C19 -34.5(4) . . . . ?
C1 C12 C18 C19 88.7(3) . . . . ?
N2 C12 C18 C23 146.3(3) . . . . ?
C1 C12 C18 C23 -90.6(3) . . . . ?
C23 C18 C19 C20 0.3(5) . . . . ?
C12 C18 C19 C20 -178.9(4) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C20 C21 C22 Cl2 -179.7(4) . . . . ?
C21 C22 C23 C18 0.9(6) . . . . ?
Cl2 C22 C23 C18 179.9(3) . . . . ?
C19 C18 C23 C22 -0.7(5) . . . . ?
C12 C18 C23 C22 178.6(3) . . . . ?
O2 C24 N1 C2 -176.5(3) . . . . ?
C25 C24 N1 C2 3.8(5) . . . . ?
O2 C24 N1 C1 -2.1(4) . . . . ?
C25 C24 N1 C1 178.2(3) . . . . ?
C7 C2 N1 C24 167.8(3) . . . . ?
C3 C2 N1 C24 -13.9(5) . . . . ?
C7 C2 N1 C1 -7.0(3) . . . . ?
C3 C2 N1 C1 171.3(3) . . . . ?
C8 C1 N1 C24 -168.5(3) . . . . ?
C9 C1 N1 C24 -52.8(3) . . . . ?
C12 C1 N1 C24 72.7(3) . . . . ?
C8 C1 N1 C2 7.0(3) . . . . ?
C9 C1 N1 C2 122.7(2) . . . . ?
C12 C1 N1 C2 -111.8(2) . . . . ?
O5 C13 N2 C12 10.7(5) . . . . ?
O6 C13 N2 C12 -171.5(3) . . . . ?
C18 C12 N2 C13 -115.5(3) . . . . ?
C1 C12 N2 C13 120.6(3) . . . . ?
O3 C9 O4 C10 2.0(5) . . . . ?
C1 C9 O4 C10 -173.2(3) . . . . ?
C11 C10 O4 C9 76.1(5) . . . . ?
O5 C13 O6 C14 -6.3(5) . . . . ?
N2 C13 O6 C14 175.9(3) . . . . ?
C17 C14 O6 C13 58.7(4) . . . . ?
C15 C14 O6 C13 -67.5(4) . . . . ?
C16 C14 O6 C13 175.0(3) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N2 H2 O1  0.86 2.36 2.894(4) 120.5 .
 
_refine_diff_density_max    0.641
_refine_diff_density_min   -0.293
_refine_diff_density_rms    0.042



