# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf007a
_database_code_depnum_ccdc_archive 'CCDC 2153361'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 N4 O, C H2 Cl2'
_chemical_formula_sum            'C30 H22 Cl2 N4 O'
_chemical_formula_weight         525.41

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.438(5)
_cell_length_b                   29.605(3)
_cell_length_c                   9.885(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.74(5)
_cell_angle_gamma                90
_cell_volume                     2452(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1838
_cell_measurement_theta_min      5.36
_cell_measurement_theta_max      70.05

_exptl_crystal_description       block
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.640
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.571
_oxdiff_exptl_absorpt_empirical_full_max 2.576
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       /w
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur PX with Onyx CCD detector'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Onyx
_diffrn_detector_area_resol_mean 8.1956
_diffrn_reflns_number            8913
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         67.497
_diffrn_reflns_theta_full        67.497
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4372
_reflns_number_gt                3107
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.1291P)²+6.2223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4372
_refine_ls_number_parameters     358
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.1087
_refine_ls_wR_factor_ref         0.2956
_refine_ls_wR_factor_gt          0.2766
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
O1 O 1.0090(5) 0.44517(13) 0.5077(4) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.9737(6) 0.42215(17) 0.4053(5) 0.0270(11) Uani 1 1 d . . . . .
C2 C 0.8291(6) 0.43480(17) 0.3073(5) 0.0277(11) Uani 1 1 d . . . . .
C3 C 0.7952(7) 0.47952(18) 0.2883(5) 0.0322(12) Uani 1 1 d . . . . .
H3 H 0.854213 0.502200 0.340263 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6692(7) 0.49042(19) 0.1887(6) 0.0381(13) Uani 1 1 d . . . . .
H4 H 0.638265 0.521013 0.173299 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5911(7) 0.45666(19) 0.1136(6) 0.0355(13) Uani 1 1 d . . . . .
H5 H 0.508972 0.463919 0.042781 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6312(6) 0.41189(17) 0.1405(5) 0.0286(11) Uani 1 1 d . . . . .
N7 N 0.5622(5) 0.37585(15) 0.0633(4) 0.0309(10) Uani 1 1 d . . . . .
C71 C 0.4058(6) 0.38080(17) -0.0120(5) 0.0269(11) Uani 1 1 d . . . . .
C72 C 0.2841(6) 0.40181(17) 0.0474(6) 0.0309(12) Uani 1 1 d . . . . .
H72 H 0.301321 0.411445 0.139605 0.037 Uiso 1 1 calc R U . . .
C73 C 0.1369(6) 0.4087(2) -0.0289(6) 0.0362(13) Uani 1 1 d . . . . .
H73 H 0.054280 0.423649 0.010907 0.043 Uiso 1 1 calc R U . . .
C74 C 0.1099(7) 0.3939(2) -0.1618(6) 0.0386(13) Uani 1 1 d . . . . .
H74 H 0.009719 0.399070 -0.214102 0.046 Uiso 1 1 calc R U . . .
C75 C 0.2294(7) 0.3718(2) -0.2179(6) 0.0390(13) Uani 1 1 d . . . . .
H75 H 0.208971 0.360115 -0.307825 0.047 Uiso 1 1 calc R U . . .
C76 C 0.3784(7) 0.36605(19) -0.1463(6) 0.0362(13) Uani 1 1 d . . . . .
H76 H 0.461585 0.352171 -0.188372 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6385(6) 0.33306(18) 0.0667(5) 0.0274(11) Uani 1 1 d . . . . .
C9 C 0.5536(6) 0.29301(18) 0.0650(5) 0.0288(11) Uani 1 1 d . . . . .
H9 H 0.440263 0.293724 0.051676 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6304(6) 0.25257(19) 0.0823(5) 0.0314(12) Uani 1 1 d . . . . .
H10 H 0.570598 0.225317 0.074765 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7975(7) 0.25083(18) 0.1112(5) 0.0308(12) Uani 1 1 d . . . . .
H11 H 0.850569 0.222893 0.131004 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8826(6) 0.29065(18) 0.1101(5) 0.0283(11) Uani 1 1 d . . . . .
N13 N 1.0529(5) 0.29047(15) 0.1497(5) 0.0296(10) Uani 1 1 d . . . . .
C131 C 1.1371(6) 0.25004(18) 0.1195(5) 0.0280(11) Uani 1 1 d . . . . .
C132 C 1.1906(7) 0.22020(18) 0.2221(6) 0.0329(12) Uani 1 1 d . . . . .
H132 H 1.176209 0.226891 0.313898 0.040 Uiso 1 1 calc R U . . .
C133 C 1.2656(7) 0.18038(19) 0.1910(6) 0.0370(13) Uani 1 1 d . . . . .
H133 H 1.302655 0.159810 0.261452 0.044 Uiso 1 1 calc R U . . .
C134 C 1.2860(7) 0.17079(19) 0.0578(6) 0.0348(13) Uani 1 1 d . . . . .
H134 H 1.337222 0.143570 0.036381 0.042 Uiso 1 1 calc R U . . .
C135 C 1.2321(6) 0.20071(19) -0.0447(6) 0.0331(12) Uani 1 1 d . . . . .
H135 H 1.245810 0.193947 -0.136587 0.040 Uiso 1 1 calc R U . . .
C136 C 1.1580(6) 0.24062(19) -0.0137(5) 0.0301(11) Uani 1 1 d . . . . .
H136 H 1.121881 0.261341 -0.083962 0.036 Uiso 1 1 calc R U . . .
C14 C 1.1226(6) 0.32131(16) 0.2454(5) 0.0266(11) Uani 1 1 d . . . . .
C15 C 1.2845(6) 0.32009(18) 0.2988(5) 0.0306(12) Uani 1 1 d . . . . .
H15 H 1.351994 0.296717 0.272976 0.037 Uiso 1 1 calc R U . . .
C16 C 1.3440(6) 0.35278(18) 0.3882(6) 0.0316(12) Uani 1 1 d . . . . .
H16 H 1.453615 0.352513 0.423721 0.038 Uiso 1 1 calc R U . . .
C17 C 1.2435(6) 0.38658(18) 0.4273(6) 0.0323(12) Uani 1 1 d . . . . .
H17 H 1.281893 0.409487 0.490087 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0860(6) 0.38532(17) 0.3711(5) 0.0274(11) Uani 1 1 d . . . . .
N19 N 1.0268(5) 0.35370(14) 0.2828(4) 0.0274(9) Uani 1 1 d . . . . .
N20 N 0.7462(5) 0.40086(15) 0.2409(4) 0.0279(10) Uani 1 1 d . . . . .
C21 C 0.8057(6) 0.33081(17) 0.0789(5) 0.0269(11) Uani 1 1 d . . . . .
H21 H 0.865870 0.357216 0.065532 0.032 Uiso 1 1 calc R U . . .
C1R C 0.7087(8) 0.4893(2) 0.6483(7) 0.0377(15) Uani 0.9 1 d . . P A 1
H1RA H 0.792214 0.492749 0.586667 0.045 Uiso 0.9 1 calc R U P A 1
H1RB H 0.636846 0.515749 0.635421 0.045 Uiso 0.9 1 calc R U P A 1
Cl1 Cl 0.7983(2) 0.48807(10) 0.8168(2) 0.0608(6) Uani 0.9 1 d . . P A 1
Cl2 Cl 0.5982(2) 0.43970(7) 0.6045(2) 0.0567(6) Uani 0.9 1 d . . P A 1
C2R C 0.713(13) 0.457(2) 0.642(5) 0.0377(15) Uani 0.05 1 d D . P B 2
H2RA H 0.802481 0.460502 0.585787 0.045 Uiso 0.05 1 calc R U P B 2
H2RB H 0.639402 0.483155 0.623052 0.045 Uiso 0.05 1 calc R U P B 2
Cl3 Cl 0.783(4) 0.4539(17) 0.815(4) 0.0608(6) Uani 0.05 1 d D . P B 2
Cl4 Cl 0.613(4) 0.4060(12) 0.607(4) 0.0567(6) Uani 0.05 1 d D . P B 2
C3R C 0.707(12) 0.523(2) 0.645(5) 0.0377(15) Uani 0.05 1 d D . P C 3
H3RA H 0.790625 0.527031 0.584474 0.045 Uiso 0.05 1 calc R U P C 3
H3RB H 0.628059 0.547675 0.628881 0.045 Uiso 0.05 1 calc R U P C 3
Cl5 Cl 0.790(7) 0.5225(18) 0.816(4) 0.096(19) Uani 0.05 1 d D . P C 3
Cl6 Cl 0.613(4) 0.4704(14) 0.617(4) 0.0567(6) Uani 0.05 1 d D . P C 3


_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 1.228(6) . ?
C1 C18 1.509(7) . ?
C1 C2 1.514(7) . ?
C2 N20 1.350(7) . ?
C2 C3 1.363(8) . ?
C3 C4 1.400(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(8) . ?
C5 H5 0.9500 . ?
C6 N20 1.344(7) . ?
C6 N7 1.398(7) . ?
N7 C8 1.419(7) . ?
N7 C71 1.444(7) . ?
C71 C72 1.388(7) . ?
C71 C76 1.391(8) . ?
C72 C73 1.390(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C8 C9 1.384(7) . ?
C8 C21 1.403(8) . ?
C9 C10 1.363(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C21 1.372(8) . ?
C12 N13 1.444(7) . ?
N13 C14 1.394(7) . ?
N13 C131 1.441(7) . ?
C131 C136 1.377(7) . ?
C131 C132 1.381(8) . ?
C132 C133 1.389(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.377(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.382(8) . ?
C134 H134 0.9500 . ?
C135 C136 1.388(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C14 N19 1.334(6) . ?
C14 C15 1.406(7) . ?
C15 C16 1.366(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(7) . ?
C17 H17 0.9500 . ?
C18 N19 1.336(7) . ?
C21 H21 0.9500 . ?
C1R Cl1 1.747(7) . ?
C1R Cl2 1.765(6) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C2R Cl3 1.750(10) . ?
C2R Cl4 1.750(10) . ?
C2R H2RA 0.9900 . ?
C2R H2RB 0.9900 . ?
C3R Cl5 1.750(10) . ?
C3R Cl6 1.750(10) . ?
C3R H3RA 0.9900 . ?
C3R H3RB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C18 119.2(5) . . ?
O1 C1 C2 119.3(5) . . ?
C18 C1 C2 121.0(4) . . ?
N20 C2 C3 124.6(5) . . ?
N20 C2 C1 117.4(4) . . ?
C3 C2 C1 118.0(5) . . ?
C2 C3 C4 116.8(5) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N20 C6 C5 120.8(5) . . ?
N20 C6 N7 115.8(5) . . ?
C5 C6 N7 123.3(5) . . ?
C6 N7 C8 120.6(4) . . ?
C6 N7 C71 120.0(4) . . ?
C8 N7 C71 119.1(4) . . ?
C72 C71 C76 119.7(5) . . ?
C72 C71 N7 120.3(5) . . ?
C76 C71 N7 120.0(5) . . ?
C71 C72 C73 119.6(5) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C74 C73 C72 120.6(5) . . ?
C74 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
C75 C74 C73 119.3(5) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C76 121.3(6) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 119.4(5) . . ?
C75 C76 H76 120.3 . . ?
C71 C76 H76 120.3 . . ?
C9 C8 C21 118.3(5) . . ?
C9 C8 N7 122.1(5) . . ?
C21 C8 N7 119.5(5) . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C21 C12 C11 120.5(5) . . ?
C21 C12 N13 119.6(5) . . ?
C11 C12 N13 119.8(5) . . ?
C14 N13 C131 120.4(4) . . ?
C14 N13 C12 120.6(4) . . ?
C131 N13 C12 116.5(4) . . ?
C136 C131 C132 120.3(5) . . ?
C136 C131 N13 119.2(5) . . ?
C132 C131 N13 120.4(5) . . ?
C131 C132 C133 119.9(5) . . ?
C131 C132 H132 120.1 . . ?
C133 C132 H132 120.1 . . ?
C134 C133 C132 119.9(5) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C133 C134 C135 120.1(5) . . ?
C133 C134 H134 119.9 . . ?
C135 C134 H134 119.9 . . ?
C134 C135 C136 120.1(5) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 C135 119.7(5) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
N19 C14 N13 116.0(4) . . ?
N19 C14 C15 120.5(5) . . ?
N13 C14 C15 123.5(5) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 117.2(5) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
N19 C18 C17 123.4(5) . . ?
N19 C18 C1 117.1(4) . . ?
C17 C18 C1 119.4(5) . . ?
C14 N19 C18 119.5(4) . . ?
C6 N20 C2 117.8(5) . . ?
C12 C21 C8 120.3(5) . . ?
C12 C21 H21 119.8 . . ?
C8 C21 H21 119.8 . . ?
Cl1 C1R Cl2 112.0(4) . . ?
Cl1 C1R H1RA 109.2 . . ?
Cl2 C1R H1RA 109.2 . . ?
Cl1 C1R H1RB 109.2 . . ?
Cl2 C1R H1RB 109.2 . . ?
H1RA C1R H1RB 107.9 . . ?
Cl3 C2R Cl4 104(3) . . ?
Cl3 C2R H2RA 111.0 . . ?
Cl4 C2R H2RA 111.0 . . ?
Cl3 C2R H2RB 111.0 . . ?
Cl4 C2R H2RB 111.0 . . ?
H2RA C2R H2RB 109.0 . . ?
Cl5 C3R Cl6 106(4) . . ?
Cl5 C3R H3RA 110.6 . . ?
Cl6 C3R H3RA 110.6 . . ?
Cl5 C3R H3RB 110.6 . . ?
Cl6 C3R H3RB 110.6 . . ?
H3RA C3R H3RB 108.7 . . ?

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
O1 C1 C2 N20 -147.2(5) . . . . ?
C18 C1 C2 N20 40.2(7) . . . . ?
O1 C1 C2 C3 35.3(7) . . . . ?
C18 C1 C2 C3 -137.3(5) . . . . ?
N20 C2 C3 C4 -2.7(8) . . . . ?
C1 C2 C3 C4 174.7(5) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
C3 C4 C5 C6 3.1(9) . . . . ?
C4 C5 C6 N20 0.5(8) . . . . ?
C4 C5 C6 N7 -176.5(5) . . . . ?
N20 C6 N7 C8 -16.6(7) . . . . ?
C5 C6 N7 C8 160.5(5) . . . . ?
N20 C6 N7 C71 158.2(4) . . . . ?
C5 C6 N7 C71 -24.6(7) . . . . ?
C6 N7 C71 C72 -43.4(7) . . . . ?
C8 N7 C71 C72 131.6(5) . . . . ?
C6 N7 C71 C76 134.1(5) . . . . ?
C8 N7 C71 C76 -50.9(7) . . . . ?
C76 C71 C72 C73 -1.2(8) . . . . ?
N7 C71 C72 C73 176.3(5) . . . . ?
C71 C72 C73 C74 1.4(8) . . . . ?
C72 C73 C74 C75 0.9(9) . . . . ?
C73 C74 C75 C76 -3.5(9) . . . . ?
C74 C75 C76 C71 3.6(9) . . . . ?
C72 C71 C76 C75 -1.2(8) . . . . ?
N7 C71 C76 C75 -178.8(5) . . . . ?
C6 N7 C8 C9 141.6(5) . . . . ?
C71 N7 C8 C9 -33.3(7) . . . . ?
C6 N7 C8 C21 -35.2(7) . . . . ?
C71 N7 C8 C21 149.9(5) . . . . ?
C21 C8 C9 C10 3.5(7) . . . . ?
N7 C8 C9 C10 -173.2(5) . . . . ?
C8 C9 C10 C11 4.2(8) . . . . ?
C9 C10 C11 C12 -5.4(8) . . . . ?
C10 C11 C12 C21 -1.2(8) . . . . ?
C10 C11 C12 N13 175.2(5) . . . . ?
C21 C12 N13 C14 46.6(7) . . . . ?
C11 C12 N13 C14 -129.9(5) . . . . ?
C21 C12 N13 C131 -151.6(5) . . . . ?
C11 C12 N13 C131 31.9(7) . . . . ?
C14 N13 C131 C136 -126.1(5) . . . . ?
C12 N13 C131 C136 72.1(6) . . . . ?
C14 N13 C131 C132 56.4(7) . . . . ?
C12 N13 C131 C132 -105.4(6) . . . . ?
C136 C131 C132 C133 -0.2(8) . . . . ?
N13 C131 C132 C133 177.3(5) . . . . ?
C131 C132 C133 C134 -0.1(9) . . . . ?
C132 C133 C134 C135 0.0(9) . . . . ?
C133 C134 C135 C136 0.3(8) . . . . ?
C132 C131 C136 C135 0.6(8) . . . . ?
N13 C131 C136 C135 -176.9(5) . . . . ?
C134 C135 C136 C131 -0.6(8) . . . . ?
C131 N13 C14 N19 -169.5(4) . . . . ?
C12 N13 C14 N19 -8.4(7) . . . . ?
C131 N13 C14 C15 12.1(7) . . . . ?
C12 N13 C14 C15 173.2(5) . . . . ?
N19 C14 C15 C16 -0.9(8) . . . . ?
N13 C14 C15 C16 177.4(5) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
C15 C16 C17 C18 -0.7(8) . . . . ?
C16 C17 C18 N19 0.2(8) . . . . ?
C16 C17 C18 C1 -177.5(5) . . . . ?
O1 C1 C18 N19 162.5(5) . . . . ?
C2 C1 C18 N19 -24.9(7) . . . . ?
O1 C1 C18 C17 -19.7(7) . . . . ?
C2 C1 C18 C17 152.9(5) . . . . ?
N13 C14 N19 C18 -178.0(4) . . . . ?
C15 C14 N19 C18 0.4(7) . . . . ?
C17 C18 N19 C14 0.0(8) . . . . ?
C1 C18 N19 C14 177.6(4) . . . . ?
C5 C6 N20 C2 -4.9(7) . . . . ?
N7 C6 N20 C2 172.3(4) . . . . ?
C3 C2 N20 C6 6.2(8) . . . . ?
C1 C2 N20 C6 -171.2(4) . . . . ?
C11 C12 C21 C8 9.1(8) . . . . ?
N13 C12 C21 C8 -167.4(5) . . . . ?
C9 C8 C21 C12 -10.2(7) . . . . ?
N7 C8 C21 C12 166.7(5) . . . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.114



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf_021
_database_code_depnum_ccdc_archive 'CCDC 2153365'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 N3 O'
_chemical_formula_sum            'C30 H21 N3 O'
_chemical_formula_weight         439.50

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           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                   14.826(4)
_cell_length_b                   5.850(3)
_cell_length_c                   25.150(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.3900(9)
_cell_angle_gamma                90
_cell_volume                     2174.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    24375
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      73.79

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      151(2)
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy DW with HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       /w
_diffrn_reflns_number            37790
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.989
_diffrn_reflns_theta_max         73.918
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4384
_reflns_number_gt                4184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0389P)²+0.6837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00112(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4384
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.05138(5) 1.05264(15) 0.22822(3) 0.0378(2) Uani 1 1 d . . . . .
N7 N 0.19642(6) 1.05797(15) 0.00995(3) 0.02577(19) Uani 1 1 d . . . . .
N13 N 0.38043(6) 0.65046(15) 0.13722(3) 0.02618(19) Uani 1 1 d . . . . .
N21 N 0.29204(6) 0.84577(14) 0.07056(3) 0.02478(18) Uani 1 1 d . . . . .
C1 C 0.10132(7) 1.00532(19) 0.19338(4) 0.0288(2) Uani 1 1 d . . . . .
C2 C 0.09144(6) 1.11696(18) 0.13949(4) 0.0269(2) Uani 1 1 d . . . . .
C3 C 0.04871(7) 1.32930(19) 0.13357(4) 0.0304(2) Uani 1 1 d . . . . .
H3 H 0.020161 1.396272 0.162318 0.036 Uiso 1 1 calc R U . . .
C4 C 0.04884(7) 1.44005(19) 0.08494(4) 0.0322(2) Uani 1 1 d . . . . .
H4 H 0.015709 1.578180 0.079531 0.039 Uiso 1 1 calc R U . . .
C5 C 0.09650(7) 1.35338(18) 0.04377(4) 0.0305(2) Uani 1 1 d . . . . .
H5 H 0.099014 1.437706 0.011636 0.037 Uiso 1 1 calc R U . . .
C6 C 0.14076(6) 1.14203(17) 0.04962(4) 0.0251(2) Uani 1 1 d . . . . .
C8 C 0.27739(7) 0.93509(16) 0.02171(4) 0.0238(2) Uani 1 1 d . . . . .
C9 C 0.34037(7) 0.90905(18) -0.01674(4) 0.0272(2) Uani 1 1 d . . . . .
H9 H 0.328831 0.967105 -0.051883 0.033 Uiso 1 1 calc R U . . .
C10 C 0.41986(7) 0.79552(18) -0.00142(4) 0.0280(2) Uani 1 1 d . . . . .
H10 H 0.463958 0.776898 -0.026569 0.034 Uiso 1 1 calc R U . . .
C11 C 0.43715(7) 0.70817(18) 0.04946(4) 0.0274(2) Uani 1 1 d . . . . .
H11 H 0.492456 0.633108 0.060017 0.033 Uiso 1 1 calc R U . . .
C12 C 0.36915(6) 0.73576(17) 0.08465(4) 0.0241(2) Uani 1 1 d . . . . .
C14 C 0.30987(6) 0.65329(17) 0.17273(4) 0.0241(2) Uani 1 1 d . . . . .
C15 C 0.29472(7) 0.46401(18) 0.20484(4) 0.0280(2) Uani 1 1 d . . . . .
H15 H 0.334141 0.335961 0.204948 0.034 Uiso 1 1 calc R U . . .
C16 C 0.22199(7) 0.46326(19) 0.23658(4) 0.0308(2) Uani 1 1 d . . . . .
H16 H 0.214516 0.338374 0.259985 0.037 Uiso 1 1 calc R U . . .
C17 C 0.16028(7) 0.6410(2) 0.23472(4) 0.0300(2) Uani 1 1 d . . . . .
H17 H 0.108822 0.634356 0.254973 0.036 Uiso 1 1 calc R U . . .
C18 C 0.17476(7) 0.83025(18) 0.20264(4) 0.0263(2) Uani 1 1 d . . . . .
C19 C 0.25338(6) 0.84203(17) 0.17516(4) 0.0241(2) Uani 1 1 d . . . . .
H19 H 0.268201 0.980298 0.158036 0.029 Uiso 1 1 calc R U . . .
C20 C 0.13028(6) 1.01792(18) 0.09611(4) 0.0247(2) Uani 1 1 d . . . . .
H20 H 0.149871 0.863370 0.098317 0.030 Uiso 1 1 calc R U . . .
C71 C 0.18639(7) 1.16728(17) -0.04175(4) 0.0256(2) Uani 1 1 d . . . . .
C72 C 0.23261(8) 1.36890(19) -0.05048(4) 0.0325(2) Uani 1 1 d . . . . .
H72 H 0.270792 1.435237 -0.022583 0.039 Uiso 1 1 calc R U . . .
C73 C 0.22264(8) 1.4728(2) -0.10024(4) 0.0370(3) Uani 1 1 d . . . . .
H73 H 0.253835 1.611029 -0.106352 0.044 Uiso 1 1 calc R U . . .
C74 C 0.16742(8) 1.3755(2) -0.14092(4) 0.0358(3) Uani 1 1 d . . . . .
H74 H 0.160594 1.447100 -0.174895 0.043 Uiso 1 1 calc R U . . .
C75 C 0.12209(7) 1.1738(2) -0.13214(4) 0.0341(3) Uani 1 1 d . . . . .
H75 H 0.084687 1.106399 -0.160251 0.041 Uiso 1 1 calc R U . . .
C76 C 0.13107(7) 1.06903(19) -0.08226(4) 0.0290(2) Uani 1 1 d . . . . .
H76 H 0.099487 0.931375 -0.076135 0.035 Uiso 1 1 calc R U . . .
C131 C 0.45559(7) 0.50035(18) 0.15066(4) 0.0255(2) Uani 1 1 d . . . . .
C132 C 0.52345(7) 0.56993(19) 0.18838(4) 0.0316(2) Uani 1 1 d . . . . .
H132 H 0.519782 0.714142 0.205445 0.038 Uiso 1 1 calc R U . . .
C133 C 0.59664(8) 0.4266(2) 0.20086(5) 0.0395(3) Uani 1 1 d . . . . .
H133 H 0.643430 0.473555 0.226455 0.047 Uiso 1 1 calc R U . . .
C134 C 0.60192(8) 0.2159(2) 0.17629(5) 0.0392(3) Uani 1 1 d . . . . .
H134 H 0.652658 0.119646 0.184622 0.047 Uiso 1 1 calc R U . . .
C135 C 0.53345(8) 0.1455(2) 0.13968(4) 0.0343(2) Uani 1 1 d . . . . .
H135 H 0.536802 0.000045 0.123176 0.041 Uiso 1 1 calc R U . . .
C136 C 0.45962(7) 0.28677(18) 0.12689(4) 0.0294(2) Uani 1 1 d . . . . .
H136 H 0.412163 0.237473 0.102001 0.035 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
O1 C1 1.2216(13) . ?
N7 C8 1.4110(13) . ?
N7 C6 1.4297(13) . ?
N7 C71 1.4465(13) . ?
N13 C12 1.4111(13) . ?
N13 C14 1.4267(12) . ?
N13 C131 1.4385(13) . ?
N21 C12 1.3359(13) . ?
N21 C8 1.3375(13) . ?
C1 C18 1.4999(15) . ?
C1 C2 1.5013(15) . ?
C2 C3 1.3972(16) . ?
C2 C20 1.3978(14) . ?
C3 C4 1.3840(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3930(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.4023(16) . ?
C5 H5 0.9500 . ?
C6 C20 1.3949(14) . ?
C8 C9 1.4030(14) . ?
C9 C10 1.3816(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.3834(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.4009(14) . ?
C11 H11 0.9500 . ?
C14 C19 1.3900(15) . ?
C14 C15 1.3987(15) . ?
C15 C16 1.3899(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.3833(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3963(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.4016(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C71 C76 1.3832(14) . ?
C71 C72 1.3900(16) . ?
C72 C73 1.3889(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.3831(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.3841(18) . ?
C74 H74 0.9500 . ?
C75 C76 1.3932(15) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C131 C136 1.3885(16) . ?
C131 C132 1.3898(15) . ?
C132 C133 1.3879(17) . ?
C132 H132 0.9500 . ?
C133 C134 1.384(2) . ?
C133 H133 0.9500 . ?
C134 C135 1.3799(17) . ?
C134 H134 0.9500 . ?
C135 C136 1.3893(15) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N7 C6 123.80(8) . . ?
C8 N7 C71 116.16(8) . . ?
C6 N7 C71 116.75(8) . . ?
C12 N13 C14 122.85(8) . . ?
C12 N13 C131 118.05(8) . . ?
C14 N13 C131 116.86(8) . . ?
C12 N21 C8 120.48(8) . . ?
O1 C1 C18 121.06(10) . . ?
O1 C1 C2 121.76(10) . . ?
C18 C1 C2 117.18(8) . . ?
C3 C2 C20 119.71(10) . . ?
C3 C2 C1 119.68(9) . . ?
C20 C2 C1 120.45(10) . . ?
C4 C3 C2 118.64(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.43(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.19(10) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C20 C6 C5 117.75(9) . . ?
C20 C6 N7 120.87(9) . . ?
C5 C6 N7 121.37(9) . . ?
N21 C8 C9 121.39(9) . . ?
N21 C8 N7 117.85(8) . . ?
C9 C8 N7 120.76(9) . . ?
C10 C9 C8 117.29(9) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C9 C10 C11 121.95(9) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 116.78(9) . . ?
C10 C11 H11 121.6 . . ?
C12 C11 H11 121.6 . . ?
N21 C12 C11 122.04(9) . . ?
N21 C12 N13 117.17(8) . . ?
C11 C12 N13 120.79(9) . . ?
C19 C14 C15 118.66(9) . . ?
C19 C14 N13 120.66(9) . . ?
C15 C14 N13 120.67(9) . . ?
C16 C15 C14 120.00(10) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 121.22(10) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.01(10) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.63(10) . . ?
C17 C18 C1 119.30(9) . . ?
C19 C18 C1 120.73(9) . . ?
C14 C19 C18 120.61(9) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C6 C20 C2 121.17(10) . . ?
C6 C20 H20 119.4 . . ?
C2 C20 H20 119.4 . . ?
C76 C71 C72 120.52(10) . . ?
C76 C71 N7 119.53(9) . . ?
C72 C71 N7 119.94(9) . . ?
C73 C72 C71 119.59(10) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C74 C73 C72 120.18(11) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 120.00(10) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.30(10) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 119.40(10) . . ?
C71 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C136 C131 C132 120.31(10) . . ?
C136 C131 N13 120.41(9) . . ?
C132 C131 N13 119.27(10) . . ?
C133 C132 C131 119.35(11) . . ?
C133 C132 H132 120.3 . . ?
C131 C132 H132 120.3 . . ?
C134 C133 C132 120.46(11) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C135 C134 C133 119.97(11) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.24(11) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C131 C136 C135 119.64(10) . . ?
C131 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?

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
O1 C1 C2 C3 22.93(15) . . . . ?
C18 C1 C2 C3 -157.74(9) . . . . ?
O1 C1 C2 C20 -161.64(10) . . . . ?
C18 C1 C2 C20 17.69(14) . . . . ?
C20 C2 C3 C4 -2.23(15) . . . . ?
C1 C2 C3 C4 173.23(9) . . . . ?
C2 C3 C4 C5 -5.23(16) . . . . ?
C3 C4 C5 C6 4.34(16) . . . . ?
C4 C5 C6 C20 4.04(15) . . . . ?
C4 C5 C6 N7 -174.63(9) . . . . ?
C8 N7 C6 C20 -35.79(14) . . . . ?
C71 N7 C6 C20 165.53(9) . . . . ?
C8 N7 C6 C5 142.84(10) . . . . ?
C71 N7 C6 C5 -15.84(13) . . . . ?
C12 N21 C8 C9 2.46(15) . . . . ?
C12 N21 C8 N7 -177.26(9) . . . . ?
C6 N7 C8 N21 16.43(14) . . . . ?
C71 N7 C8 N21 175.22(8) . . . . ?
C6 N7 C8 C9 -163.29(9) . . . . ?
C71 N7 C8 C9 -4.50(13) . . . . ?
N21 C8 C9 C10 -2.62(15) . . . . ?
N7 C8 C9 C10 177.09(9) . . . . ?
C8 C9 C10 C11 0.65(15) . . . . ?
C9 C10 C11 C12 1.36(15) . . . . ?
C8 N21 C12 C11 -0.27(15) . . . . ?
C8 N21 C12 N13 178.71(9) . . . . ?
C10 C11 C12 N21 -1.61(15) . . . . ?
C10 C11 C12 N13 179.45(9) . . . . ?
C14 N13 C12 N21 7.63(14) . . . . ?
C131 N13 C12 N21 170.09(9) . . . . ?
C14 N13 C12 C11 -173.38(9) . . . . ?
C131 N13 C12 C11 -10.92(14) . . . . ?
C12 N13 C14 C19 -41.06(14) . . . . ?
C131 N13 C14 C19 156.29(9) . . . . ?
C12 N13 C14 C15 137.35(10) . . . . ?
C131 N13 C14 C15 -25.31(13) . . . . ?
C19 C14 C15 C16 2.75(14) . . . . ?
N13 C14 C15 C16 -175.68(9) . . . . ?
C14 C15 C16 C17 4.09(15) . . . . ?
C15 C16 C17 C18 -3.83(15) . . . . ?
C16 C17 C18 C19 -3.20(15) . . . . ?
C16 C17 C18 C1 170.16(9) . . . . ?
O1 C1 C18 C17 34.48(15) . . . . ?
C2 C1 C18 C17 -144.86(10) . . . . ?
O1 C1 C18 C19 -152.24(10) . . . . ?
C2 C1 C18 C19 28.43(14) . . . . ?
C15 C14 C19 C18 -9.81(14) . . . . ?
N13 C14 C19 C18 168.63(9) . . . . ?
C17 C18 C19 C14 10.12(14) . . . . ?
C1 C18 C19 C14 -163.14(9) . . . . ?
C5 C6 C20 C2 -11.57(14) . . . . ?
N7 C6 C20 C2 167.10(9) . . . . ?
C3 C2 C20 C6 10.82(14) . . . . ?
C1 C2 C20 C6 -164.61(9) . . . . ?
C8 N7 C71 C76 102.74(11) . . . . ?
C6 N7 C71 C76 -96.93(11) . . . . ?
C8 N7 C71 C72 -76.88(12) . . . . ?
C6 N7 C71 C72 83.45(12) . . . . ?
C76 C71 C72 C73 0.36(16) . . . . ?
N7 C71 C72 C73 179.98(10) . . . . ?
C71 C72 C73 C74 -0.34(17) . . . . ?
C72 C73 C74 C75 -0.16(17) . . . . ?
C73 C74 C75 C76 0.65(16) . . . . ?
C72 C71 C76 C75 0.12(15) . . . . ?
N7 C71 C76 C75 -179.50(9) . . . . ?
C74 C75 C76 C71 -0.63(16) . . . . ?
C12 N13 C131 C136 -65.35(12) . . . . ?
C14 N13 C131 C136 98.16(11) . . . . ?
C12 N13 C131 C132 115.68(11) . . . . ?
C14 N13 C131 C132 -80.80(12) . . . . ?
C136 C131 C132 C133 1.91(15) . . . . ?
N13 C131 C132 C133 -179.12(9) . . . . ?
C131 C132 C133 C134 -0.37(17) . . . . ?
C132 C133 C134 C135 -0.97(17) . . . . ?
C133 C134 C135 C136 0.77(17) . . . . ?
C132 C131 C136 C135 -2.11(15) . . . . ?
N13 C131 C136 C135 178.94(9) . . . . ?
C134 C135 C136 C131 0.76(16) . . . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.033



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DP_MF705_2nd_100K_0m
_database_code_depnum_ccdc_archive 'CCDC 2153363'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C30 H21 N3 O, 0.9(C H2 Cl2)'
_chemical_formula_sum            'C30.90 H22.80 Cl1.80 N3 O'
_chemical_formula_weight         515.93

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.416(6)
_cell_length_b                   31.033(9)
_cell_length_c                   9.694(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.93(3)
_cell_angle_gamma                90
_cell_volume                     2501(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1940
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.95

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1071
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.269
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco PhotonII'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            10562
_diffrn_reflns_av_unetI/netI     0.1202
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.499
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4382
_reflns_number_gt                2972
_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       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0425P)²+9.3675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4382
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1160
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0477(5) 0.55526(13) 0.9953(4) 0.0222(10) Uani 1 1 d . . . . .
C1 C 1.0044(7) 0.57847(19) 0.8972(6) 0.0173(14) Uani 1 1 d . . . . .
C2 C 0.8642(7) 0.56767(18) 0.7879(6) 0.0152(13) Uani 1 1 d . . . . .
C3 C 0.8465(7) 0.5259(2) 0.7385(7) 0.0263(16) Uani 1 1 d . . . . .
H3 H 0.911744 0.503456 0.783742 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7332(7) 0.5169(2) 0.6230(8) 0.0303(17) Uani 1 1 d . . . . .
H4 H 0.718981 0.488004 0.590933 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6403(7) 0.5492(2) 0.5531(7) 0.0251(15) Uani 1 1 d . . . . .
H5 H 0.567916 0.542869 0.470326 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6533(7) 0.59114(19) 0.6048(6) 0.0198(14) Uani 1 1 d . . . . .
N7 N 0.5700(6) 0.62614(16) 0.5307(5) 0.0199(12) Uani 1 1 d . . . . .
C71 C 0.4052(7) 0.62016(19) 0.4711(6) 0.0173(14) Uani 1 1 d . . . . .
C72 C 0.3004(7) 0.59850(18) 0.5451(7) 0.0186(14) Uani 1 1 d . . . . .
H72 H 0.337085 0.588698 0.637403 0.022 Uiso 1 1 calc R U . . .
C73 C 0.1437(7) 0.5913(2) 0.4846(7) 0.0233(15) Uani 1 1 d . . . . .
H73 H 0.074098 0.575899 0.535232 0.028 Uiso 1 1 calc R U . . .
C74 C 0.0856(7) 0.6059(2) 0.3523(7) 0.0302(17) Uani 1 1 d . . . . .
H74 H -0.022956 0.600794 0.311624 0.036 Uiso 1 1 calc R U . . .
C75 C 0.1892(8) 0.6281(2) 0.2798(7) 0.0335(18) Uani 1 1 d . . . . .
H75 H 0.150297 0.638701 0.188839 0.040 Uiso 1 1 calc R U . . .
C76 C 0.3485(7) 0.6353(2) 0.3372(6) 0.0273(16) Uani 1 1 d . . . . .
H76 H 0.418192 0.650356 0.285683 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6411(7) 0.66727(19) 0.5415(6) 0.0140(13) Uani 1 1 d . . . . .
C9 C 0.5535(7) 0.70506(19) 0.5437(6) 0.0169(14) Uani 1 1 d . . . . .
H9 H 0.439261 0.704198 0.527337 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6328(7) 0.74420(19) 0.5697(6) 0.0150(13) Uani 1 1 d . . . . .
H10 H 0.572202 0.770116 0.566035 0.018 Uiso 1 1 calc R U . . .
C11 C 0.7990(7) 0.74597(18) 0.6009(6) 0.0143(13) Uani 1 1 d . . . . .
H11 H 0.851522 0.772718 0.623703 0.017 Uiso 1 1 calc R U . . .
C12 C 0.8884(7) 0.70851(17) 0.5987(6) 0.0114(12) Uani 1 1 d . . . . .
N13 N 1.0586(5) 0.70894(15) 0.6430(5) 0.0132(8) Uani 1 1 d . . . . .
C131 C 1.1413(7) 0.74711(19) 0.6095(6) 0.0171(13) Uani 1 1 d . . . . .
C132 C 1.2003(7) 0.77648(18) 0.7129(6) 0.0176(14) Uani 1 1 d . . . . .
H132 H 1.187603 0.771168 0.807138 0.021 Uiso 1 1 calc R U . . .
C133 C 1.2770(7) 0.81323(19) 0.6792(6) 0.0190(14) Uani 1 1 d . . . . .
H133 H 1.316013 0.833505 0.749841 0.023 Uiso 1 1 calc R U . . .
C134 C 1.2973(6) 0.82064(18) 0.5423(6) 0.0149(13) Uani 1 1 d . . . . .
H134 H 1.352480 0.845708 0.519306 0.018 Uiso 1 1 calc R U . . .
C135 C 1.2371(6) 0.79141(18) 0.4382(6) 0.0146(13) Uani 1 1 d . . . . .
H135 H 1.248841 0.796838 0.343873 0.017 Uiso 1 1 calc R U . . .
C136 C 1.1602(7) 0.75448(19) 0.4726(6) 0.0142(13) Uani 1 1 d . . . . .
H136 H 1.120513 0.734216 0.402212 0.017 Uiso 1 1 calc R U . . .
C14 C 1.1323(7) 0.67923(18) 0.7422(6) 0.0132(8) Uani 1 1 d . . . . .
C15 C 1.2969(7) 0.68195(19) 0.7979(6) 0.0158(13) Uani 1 1 d . . . . .
H15 H 1.361863 0.704369 0.769879 0.019 Uiso 1 1 calc R U . . .
C16 C 1.3617(7) 0.65158(19) 0.8933(6) 0.0182(14) Uani 1 1 d . . . . .
H16 H 1.472005 0.653339 0.933115 0.022 Uiso 1 1 calc R U . . .
C17 C 1.2672(7) 0.61819(18) 0.9324(6) 0.0154(13) Uani 1 1 d . . . . .
H17 H 1.310472 0.597200 0.999135 0.018 Uiso 1 1 calc R U . . .
C18 C 1.1077(7) 0.61688(18) 0.8698(6) 0.0146(13) Uani 1 1 d . . . . .
N19 N 1.0413(6) 0.64706(15) 0.7784(5) 0.0153(11) Uani 1 1 d . . . . .
C20 C 0.7585(6) 0.59905(18) 0.7261(6) 0.0127(13) Uani 1 1 d . . . . .
H20 H 0.758669 0.626652 0.768507 0.015 Uiso 1 1 calc R U . . .
C21 C 0.8100(7) 0.67047(18) 0.5574(5) 0.0140(13) Uani 1 1 d . . . . .
H21 H 0.871222 0.645968 0.539246 0.017 Uiso 1 1 calc R U . . .
C1R C 0.7095(9) 0.5223(2) 0.0782(8) 0.0303(19) Uani 0.9 1 d . . P A 1
H1RA H 0.650424 0.513829 -0.014174 0.036 Uiso 0.9 1 calc R U P A 1
H1RB H 0.826110 0.519991 0.074527 0.036 Uiso 0.9 1 calc R U P A 1
Cl1 Cl 0.6590(3) 0.48755(6) 0.2056(2) 0.0508(7) Uani 0.9 1 d . . P A 1
Cl2 Cl 0.6617(2) 0.57623(6) 0.1144(3) 0.0443(6) Uani 0.9 1 d . . P A 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 1.204(7) . ?
C1 C2 1.497(8) . ?
C1 C18 1.523(8) . ?
C2 C3 1.383(8) . ?
C2 C20 1.390(8) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9500 . ?
C6 C20 1.379(8) . ?
C6 N7 1.425(7) . ?
N7 C8 1.407(7) . ?
N7 C71 1.429(7) . ?
C71 C76 1.393(8) . ?
C71 C72 1.394(8) . ?
C72 C73 1.376(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.376(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.387(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C8 C9 1.387(8) . ?
C8 C21 1.410(8) . ?
C9 C10 1.390(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(8) . ?
C11 H11 0.9500 . ?
C12 C21 1.381(8) . ?
C12 N13 1.430(7) . ?
N13 C14 1.405(7) . ?
N13 C131 1.436(7) . ?
C131 C136 1.380(8) . ?
C131 C132 1.388(8) . ?
C132 C133 1.375(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.383(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.393(8) . ?
C134 H134 0.9500 . ?
C135 C136 1.382(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C14 N19 1.338(7) . ?
C14 C15 1.409(8) . ?
C15 C16 1.373(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 N19 1.349(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C1R Cl1 1.742(7) . ?
C1R Cl2 1.769(7) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 122.3(5) . . ?
O1 C1 C18 119.7(5) . . ?
C2 C1 C18 117.4(5) . . ?
C3 C2 C20 118.7(5) . . ?
C3 C2 C1 119.1(5) . . ?
C20 C2 C1 122.0(5) . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C20 C6 C5 118.5(6) . . ?
C20 C6 N7 119.6(5) . . ?
C5 C6 N7 121.7(5) . . ?
C8 N7 C6 118.9(5) . . ?
C8 N7 C71 121.5(5) . . ?
C6 N7 C71 118.4(5) . . ?
C76 C71 C72 119.3(6) . . ?
C76 C71 N7 120.3(5) . . ?
C72 C71 N7 120.4(5) . . ?
C73 C72 C71 120.0(6) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 121.5(6) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C75 118.4(6) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C74 C75 C76 121.4(6) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 119.3(6) . . ?
C75 C76 H76 120.3 . . ?
C71 C76 H76 120.3 . . ?
C9 C8 N7 123.2(5) . . ?
C9 C8 C21 117.9(5) . . ?
N7 C8 C21 118.8(5) . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C21 C12 C11 119.1(5) . . ?
C21 C12 N13 120.4(5) . . ?
C11 C12 N13 120.5(5) . . ?
C14 N13 C12 121.0(4) . . ?
C14 N13 C131 121.2(5) . . ?
C12 N13 C131 116.0(5) . . ?
C136 C131 C132 120.3(5) . . ?
C136 C131 N13 119.1(5) . . ?
C132 C131 N13 120.6(5) . . ?
C133 C132 C131 120.1(5) . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 119.9(6) . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 C135 120.1(5) . . ?
C133 C134 H134 119.9 . . ?
C135 C134 H134 119.9 . . ?
C136 C135 C134 119.8(5) . . ?
C136 C135 H135 120.1 . . ?
C134 C135 H135 120.1 . . ?
C131 C136 C135 119.9(6) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
N19 C14 N13 117.3(5) . . ?
N19 C14 C15 120.9(5) . . ?
N13 C14 C15 121.7(5) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.7(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 117.2(6) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
N19 C18 C17 122.8(5) . . ?
N19 C18 C1 118.0(5) . . ?
C17 C18 C1 119.2(5) . . ?
C14 N19 C18 119.7(5) . . ?
C6 C20 C2 121.7(5) . . ?
C6 C20 H20 119.1 . . ?
C2 C20 H20 119.1 . . ?
C12 C21 C8 121.3(5) . . ?
C12 C21 H21 119.3 . . ?
C8 C21 H21 119.3 . . ?
Cl1 C1R Cl2 110.9(4) . . ?
Cl1 C1R H1RA 109.5 . . ?
Cl2 C1R H1RA 109.5 . . ?
Cl1 C1R H1RB 109.5 . . ?
Cl2 C1R H1RB 109.5 . . ?
H1RA C1R H1RB 108.0 . . ?

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
O1 C1 C2 C3 -42.5(8) . . . . ?
C18 C1 C2 C3 128.6(6) . . . . ?
O1 C1 C2 C20 142.9(6) . . . . ?
C18 C1 C2 C20 -46.0(7) . . . . ?
C20 C2 C3 C4 4.9(9) . . . . ?
C1 C2 C3 C4 -169.8(6) . . . . ?
C2 C3 C4 C5 1.9(10) . . . . ?
C3 C4 C5 C6 -4.1(10) . . . . ?
C4 C5 C6 C20 -0.7(9) . . . . ?
C4 C5 C6 N7 174.9(6) . . . . ?
C20 C6 N7 C8 27.8(8) . . . . ?
C5 C6 N7 C8 -147.7(6) . . . . ?
C20 C6 N7 C71 -140.1(5) . . . . ?
C5 C6 N7 C71 44.4(8) . . . . ?
C8 N7 C71 C76 55.3(8) . . . . ?
C6 N7 C71 C76 -137.2(6) . . . . ?
C8 N7 C71 C72 -125.9(6) . . . . ?
C6 N7 C71 C72 41.7(8) . . . . ?
C76 C71 C72 C73 1.6(9) . . . . ?
N7 C71 C72 C73 -177.2(5) . . . . ?
C71 C72 C73 C74 -1.5(9) . . . . ?
C72 C73 C74 C75 0.2(9) . . . . ?
C73 C74 C75 C76 0.8(10) . . . . ?
C74 C75 C76 C71 -0.6(10) . . . . ?
C72 C71 C76 C75 -0.6(9) . . . . ?
N7 C71 C76 C75 178.3(6) . . . . ?
C6 N7 C8 C9 -144.1(6) . . . . ?
C71 N7 C8 C9 23.4(8) . . . . ?
C6 N7 C8 C21 32.9(7) . . . . ?
C71 N7 C8 C21 -159.6(5) . . . . ?
N7 C8 C9 C10 173.0(5) . . . . ?
C21 C8 C9 C10 -4.0(8) . . . . ?
C8 C9 C10 C11 -3.4(8) . . . . ?
C9 C10 C11 C12 3.6(8) . . . . ?
C10 C11 C12 C21 3.8(8) . . . . ?
C10 C11 C12 N13 -174.2(5) . . . . ?
C21 C12 N13 C14 -49.3(7) . . . . ?
C11 C12 N13 C14 128.6(6) . . . . ?
C21 C12 N13 C131 146.2(5) . . . . ?
C11 C12 N13 C131 -35.9(7) . . . . ?
C14 N13 C131 C136 123.3(6) . . . . ?
C12 N13 C131 C136 -72.2(7) . . . . ?
C14 N13 C131 C132 -57.3(7) . . . . ?
C12 N13 C131 C132 107.2(6) . . . . ?
C136 C131 C132 C133 0.4(9) . . . . ?
N13 C131 C132 C133 -179.0(5) . . . . ?
C131 C132 C133 C134 -0.9(9) . . . . ?
C132 C133 C134 C135 1.4(9) . . . . ?
C133 C134 C135 C136 -1.5(8) . . . . ?
C132 C131 C136 C135 -0.5(9) . . . . ?
N13 C131 C136 C135 178.9(5) . . . . ?
C134 C135 C136 C131 1.0(8) . . . . ?
C12 N13 C14 N19 9.2(7) . . . . ?
C131 N13 C14 N19 172.9(5) . . . . ?
C12 N13 C14 C15 -173.3(5) . . . . ?
C131 N13 C14 C15 -9.5(8) . . . . ?
N19 C14 C15 C16 -1.8(8) . . . . ?
N13 C14 C15 C16 -179.3(5) . . . . ?
C14 C15 C16 C17 1.3(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C16 C17 C18 N19 -2.4(8) . . . . ?
C16 C17 C18 C1 173.5(5) . . . . ?
O1 C1 C18 N19 -166.4(5) . . . . ?
C2 C1 C18 N19 22.2(7) . . . . ?
O1 C1 C18 C17 17.4(8) . . . . ?
C2 C1 C18 C17 -153.9(5) . . . . ?
N13 C14 N19 C18 177.8(5) . . . . ?
C15 C14 N19 C18 0.3(8) . . . . ?
C17 C18 N19 C14 1.9(8) . . . . ?
C1 C18 N19 C14 -174.1(5) . . . . ?
C5 C6 C20 C2 7.7(9) . . . . ?
N7 C6 C20 C2 -167.9(5) . . . . ?
C3 C2 C20 C6 -9.9(8) . . . . ?
C1 C2 C20 C6 164.7(5) . . . . ?
C11 C12 C21 C8 -11.4(8) . . . . ?
N13 C12 C21 C8 166.5(5) . . . . ?
C9 C8 C21 C12 11.5(8) . . . . ?
N7 C8 C21 C12 -165.7(5) . . . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.087



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DP_MF714_macrocycle_100K
_database_code_depnum_ccdc_archive 'CCDC 2153364'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 N4 O'
_chemical_formula_sum            'C29 H20 N4 O'
_chemical_formula_weight         440.49

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'

_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                   8.829(4)
_cell_length_b                   9.614(4)
_cell_length_c                   25.805(9)
_cell_angle_alpha                91.74(2)
_cell_angle_beta                 94.62(3)
_cell_angle_gamma                92.97(3)
_cell_volume                     2179.0(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39226
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.06

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.99

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            7657
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_full        25.061
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7657
_reflns_number_gt                7164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+2.8236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7657
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.248
_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
O1A O -0.4546(3) 0.5542(3) 0.41030(9) 0.0279(6) Uani 1 1 d . . . . .
N21A N 0.1444(3) 0.7839(3) 0.43383(10) 0.0165(6) Uani 1 1 d . . . . .
C1A C -0.3214(4) 0.5951(4) 0.41575(13) 0.0197(7) Uani 1 1 d . . . . .
C2A C -0.2241(4) 0.6051(4) 0.37051(12) 0.0182(7) Uani 1 1 d . . . . .
C3A C -0.2442(4) 0.5000(4) 0.33189(12) 0.0191(7) Uani 1 1 d . . . . .
H3A H -0.329779 0.435505 0.330519 0.023 Uiso 1 1 calc R U . . .
C4A C -0.1376(4) 0.4907(4) 0.29542(12) 0.0189(7) Uani 1 1 d . . . . .
H4A H -0.152949 0.422065 0.267954 0.023 Uiso 1 1 calc R U . . .
C5A C -0.0087(4) 0.5806(3) 0.29867(12) 0.0179(7) Uani 1 1 d . . . . .
H5A H 0.066652 0.569611 0.274811 0.021 Uiso 1 1 calc R U . . .
C6A C 0.0101(4) 0.6867(4) 0.33676(12) 0.0182(7) Uani 1 1 d . . . . .
N7A N 0.1443(3) 0.7757(3) 0.34351(10) 0.0226(7) Uani 1 1 d . . . . .
C71A C 0.2412(4) 0.7893(4) 0.30160(12) 0.0192(7) Uani 1 1 d . . . . .
C72A C 0.1918(4) 0.8541(4) 0.25652(13) 0.0236(8) Uani 1 1 d . . . . .
H72A H 0.094455 0.892100 0.253530 0.028 Uiso 1 1 calc R U . . .
C73A C 0.2849(4) 0.8632(4) 0.21574(13) 0.0269(8) Uani 1 1 d . . . . .
H73A H 0.250362 0.906532 0.184679 0.032 Uiso 1 1 calc R U . . .
C74A C 0.4269(4) 0.8099(4) 0.22010(13) 0.0258(8) Uani 1 1 d . . . . .
H74A H 0.489951 0.815607 0.192006 0.031 Uiso 1 1 calc R U . . .
C75A C 0.4776(4) 0.7480(4) 0.26547(13) 0.0267(8) Uani 1 1 d . . . . .
H75A H 0.576160 0.712403 0.268714 0.032 Uiso 1 1 calc R U . . .
C76A C 0.3849(4) 0.7376(4) 0.30632(13) 0.0240(8) Uani 1 1 d . . . . .
H76A H 0.420131 0.695098 0.337465 0.029 Uiso 1 1 calc R U . . .
C8A C 0.1932(3) 0.8432(4) 0.39177(12) 0.0189(7) Uani 1 1 d . . . . .
C9A C 0.2833(4) 0.9664(4) 0.39393(13) 0.0245(8) Uani 1 1 d . . . . .
H9A H 0.322144 1.003429 0.363642 0.029 Uiso 1 1 calc R U . . .
C10A C 0.3138(4) 1.0325(4) 0.44217(13) 0.0274(8) Uani 1 1 d . . . . .
H10A H 0.376580 1.116063 0.445298 0.033 Uiso 1 1 calc R U . . .
C11A C 0.2549(4) 0.9796(4) 0.48607(13) 0.0239(8) Uani 1 1 d . . . . .
H11A H 0.271242 1.027117 0.519025 0.029 Uiso 1 1 calc R U . . .
C12A C 0.1706(3) 0.8533(4) 0.47937(12) 0.0192(7) Uani 1 1 d . . . . .
N13A N 0.1069(3) 0.7918(3) 0.52293(10) 0.0195(6) Uani 1 1 d . . . . .
C131 C 0.1776(4) 0.8326(4) 0.57349(12) 0.0192(7) Uani 1 1 d . . . . .
C132 C 0.3228(4) 0.7936(4) 0.58746(13) 0.0239(8) Uani 1 1 d . . . . .
H132 H 0.373485 0.736526 0.564450 0.029 Uiso 1 1 calc R U . . .
C133 C 0.3945(4) 0.8381(4) 0.63535(14) 0.0293(9) Uani 1 1 d . . . . .
H133 H 0.495113 0.812646 0.645093 0.035 Uiso 1 1 calc R U . . .
C134 C 0.3187(5) 0.9198(4) 0.66893(13) 0.0326(10) Uani 1 1 d . . . . .
H134 H 0.368478 0.952243 0.701382 0.039 Uiso 1 1 calc R U . . .
C135 C 0.1713(5) 0.9542(4) 0.65543(14) 0.0319(9) Uani 1 1 d . . . . .
H135 H 0.118466 1.007476 0.679066 0.038 Uiso 1 1 calc R U . . .
C136 C 0.1005(4) 0.9112(4) 0.60747(14) 0.0265(8) Uani 1 1 d . . . . .
H136 H -0.000687 0.935464 0.597910 0.032 Uiso 1 1 calc R U . . .
C14A C -0.0266(4) 0.7039(3) 0.51931(12) 0.0182(7) Uani 1 1 d . . . . .
C15A C -0.0615(3) 0.6217(3) 0.56126(12) 0.0177(7) Uani 1 1 d . . . . .
H15A H 0.005128 0.622010 0.592064 0.021 Uiso 1 1 calc R U . . .
C16A C -0.1955(4) 0.5407(4) 0.55632(13) 0.0202(7) Uani 1 1 d . . . . .
H16A H -0.225548 0.488529 0.584813 0.024 Uiso 1 1 calc R U . . .
C17A C -0.2871(4) 0.5350(3) 0.50973(12) 0.0177(7) Uani 1 1 d . . . . .
H17A H -0.378666 0.477996 0.505435 0.021 Uiso 1 1 calc R U . . .
C18A C -0.2396(3) 0.6154(4) 0.46994(12) 0.0184(7) Uani 1 1 d . . . . .
N19A N -0.1161(3) 0.7026(3) 0.47527(10) 0.0185(6) Uani 1 1 d . . . . .
C20A C -0.1035(4) 0.7029(4) 0.37039(12) 0.0182(7) Uani 1 1 d . . . . .
H20A H -0.098387 0.782005 0.393555 0.022 Uiso 1 1 calc R U . . .
O1B O 0.9892(2) 0.1618(3) 0.06254(9) 0.0245(6) Uani 1 1 d . . . . .
C1B C 0.8539(3) 0.1770(3) 0.06311(13) 0.0170(7) Uani 1 1 d . . . . .
C2B C 0.7755(3) 0.1833(3) 0.11286(12) 0.0158(7) Uani 1 1 d . . . . .
C3B C 0.8106(4) 0.0835(4) 0.14928(12) 0.0186(7) Uani 1 1 d . . . . .
H3B H 0.896632 0.029160 0.146622 0.022 Uiso 1 1 calc R U . . .
C4B C 0.7175(4) 0.0652(4) 0.18937(12) 0.0205(7) Uani 1 1 d . . . . .
H4B H 0.742938 0.000661 0.215407 0.025 Uiso 1 1 calc R U . . .
C5B C 0.5876(4) 0.1395(4) 0.19229(12) 0.0198(7) Uani 1 1 d . . . . .
H5B H 0.520948 0.120285 0.218610 0.024 Uiso 1 1 calc R U . . .
C6B C 0.5548(3) 0.2417(3) 0.15681(11) 0.0159(7) Uani 1 1 d . . . . .
N7B N 0.4198(3) 0.3150(3) 0.15691(10) 0.0178(6) Uani 1 1 d . . . . .
C71B C 0.3350(4) 0.3114(3) 0.20205(12) 0.0176(7) Uani 1 1 d . . . . .
C72B C 0.3999(4) 0.3693(4) 0.24912(13) 0.0211(7) Uani 1 1 d . . . . .
H72B H 0.497320 0.416792 0.250701 0.025 Uiso 1 1 calc R U . . .
C73B C 0.3234(4) 0.3583(4) 0.29387(13) 0.0224(8) Uani 1 1 d . . . . .
H73B H 0.368303 0.398439 0.325935 0.027 Uiso 1 1 calc R U . . .
C74B C 0.1819(4) 0.2889(4) 0.29168(13) 0.0253(8) Uani 1 1 d . . . . .
H74B H 0.130833 0.278044 0.322464 0.030 Uiso 1 1 calc R U . . .
C75B C 0.1144(4) 0.2349(4) 0.24422(13) 0.0249(8) Uani 1 1 d . . . . .
H75B H 0.015285 0.190760 0.242438 0.030 Uiso 1 1 calc R U . . .
C76B C 0.1908(4) 0.2451(4) 0.19951(12) 0.0207(7) Uani 1 1 d . . . . .
H76B H 0.144887 0.206857 0.167286 0.025 Uiso 1 1 calc R U . . .
C8B C 0.3476(3) 0.3610(3) 0.10982(12) 0.0144(7) Uani 1 1 d . . . . .
C9B C 0.2533(4) 0.4729(3) 0.10979(13) 0.0197(7) Uani 1 1 d . . . . .
H9B H 0.228403 0.516574 0.141270 0.024 Uiso 1 1 calc R U . . .
C10B C 0.1976(4) 0.5173(4) 0.06181(13) 0.0218(7) Uani 1 1 d . . . . .
H10B H 0.129917 0.591004 0.060021 0.026 Uiso 1 1 calc R U . . .
C11B C 0.2393(4) 0.4556(3) 0.01657(13) 0.0195(7) Uani 1 1 d . . . . .
H11B H 0.205973 0.488943 -0.016477 0.023 Uiso 1 1 calc R U . . .
C12B C 0.3310(3) 0.3438(3) 0.02077(12) 0.0143(6) Uani 1 1 d . . . . .
N13B N 0.3775(3) 0.2753(3) -0.02448(10) 0.0169(6) Uani 1 1 d . . . . .
C13B C 0.2834(3) 0.2860(3) -0.07183(11) 0.0148(6) Uani 1 1 d . . . . .
C13C C 0.1337(4) 0.2361(3) -0.07499(12) 0.0192(7) Uani 1 1 d . . . . .
H13C H 0.094031 0.191887 -0.046169 0.023 Uiso 1 1 calc R U . . .
C13D C 0.0407(4) 0.2505(4) -0.12045(13) 0.0232(8) Uani 1 1 d . . . . .
H13D H -0.062591 0.216438 -0.122692 0.028 Uiso 1 1 calc R U . . .
C13E C 0.0992(4) 0.3147(4) -0.16242(13) 0.0285(9) Uani 1 1 d . . . . .
H13E H 0.035892 0.324402 -0.193518 0.034 Uiso 1 1 calc R U . . .
C13F C 0.2498(4) 0.3647(4) -0.15916(13) 0.0258(8) Uani 1 1 d . . . . .
H13F H 0.289616 0.408097 -0.188125 0.031 Uiso 1 1 calc R U . . .
C13G C 0.3427(4) 0.3517(3) -0.11367(13) 0.0200(7) Uani 1 1 d . . . . .
H13G H 0.445567 0.387293 -0.111163 0.024 Uiso 1 1 calc R U . . .
C14B C 0.5123(4) 0.2043(3) -0.02534(11) 0.0148(6) Uani 1 1 d . . . . .
C15B C 0.5300(4) 0.1046(3) -0.06538(12) 0.0177(7) Uani 1 1 d . . . . .
H15B H 0.450108 0.082439 -0.091704 0.021 Uiso 1 1 calc R U . . .
C16B C 0.6653(4) 0.0404(3) -0.06539(12) 0.0167(7) Uani 1 1 d . . . . .
H16B H 0.681716 -0.023521 -0.092906 0.020 Uiso 1 1 calc R U . . .
C17B C 0.7781(4) 0.0687(3) -0.02530(12) 0.0167(7) Uani 1 1 d . . . . .
H17B H 0.872380 0.025274 -0.024697 0.020 Uiso 1 1 calc R U . . .
C18B C 0.7480(4) 0.1627(3) 0.01380(12) 0.0167(7) Uani 1 1 d . . . . .
N19B N 0.6201(3) 0.2324(3) 0.01286(10) 0.0161(6) Uani 1 1 d . . . . .
C20B C 0.6557(3) 0.2673(3) 0.11861(12) 0.0157(7) Uani 1 1 d . . . . .
H20B H 0.641475 0.343376 0.096415 0.019 Uiso 1 1 calc R U . . .
N21B N 0.3795(3) 0.2944(3) 0.06654(10) 0.0132(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
O1A C1A 1.217(4) . ?
N21A C12A 1.331(4) . ?
N21A C8A 1.333(4) . ?
C1A C2A 1.506(4) . ?
C1A C18A 1.523(4) . ?
C2A C20A 1.383(5) . ?
C2A C3A 1.392(5) . ?
C3A C4A 1.388(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(5) . ?
C5A H5A 0.9500 . ?
C6A C20A 1.390(4) . ?
C6A N7A 1.421(4) . ?
N7A C8A 1.412(4) . ?
N7A C71A 1.437(4) . ?
C71A C76A 1.385(5) . ?
C71A C72A 1.386(5) . ?
C72A C73A 1.388(5) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.377(5) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.382(5) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.388(5) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C8A C9A 1.389(5) . ?
C9A C10A 1.381(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.383(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.390(5) . ?
C11A H11A 0.9500 . ?
C12A N13A 1.427(4) . ?
N13A C14A 1.409(4) . ?
N13A C131 1.435(4) . ?
C131 C132 1.378(5) . ?
C131 C136 1.383(5) . ?
C132 C133 1.387(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.387(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.380(6) . ?
C134 H134 0.9500 . ?
C135 C136 1.382(5) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C14A N19A 1.330(4) . ?
C14A C15A 1.404(4) . ?
C15A C16A 1.377(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.383(4) . ?
C17A H17A 0.9500 . ?
C18A N19A 1.336(4) . ?
C20A H20A 0.9500 . ?
O1B C1B 1.212(4) . ?
C1B C2B 1.508(4) . ?
C1B C18B 1.515(5) . ?
C2B C20B 1.378(5) . ?
C2B C3B 1.393(5) . ?
C3B C4B 1.382(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.388(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(5) . ?
C5B H5B 0.9500 . ?
C6B C20B 1.400(4) . ?
C6B N7B 1.415(4) . ?
N7B C8B 1.420(4) . ?
N7B C71B 1.435(4) . ?
C71B C72B 1.388(5) . ?
C71B C76B 1.389(5) . ?
C72B C73B 1.388(5) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.382(5) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.391(5) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.386(5) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C8B N21B 1.328(4) . ?
C8B C9B 1.394(5) . ?
C9B C10B 1.383(5) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.379(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.381(5) . ?
C11B H11B 0.9500 . ?
C12B N21B 1.333(4) . ?
C12B N13B 1.423(4) . ?
N13B C14B 1.404(4) . ?
N13B C13B 1.431(4) . ?
C13B C13C 1.378(5) . ?
C13B C13G 1.392(4) . ?
C13C C13D 1.391(5) . ?
C13C H13C 0.9500 . ?
C13D C13E 1.385(5) . ?
C13D H13D 0.9500 . ?
C13E C13F 1.385(5) . ?
C13E H13E 0.9500 . ?
C13F C13G 1.390(5) . ?
C13F H13F 0.9500 . ?
C13G H13G 0.9500 . ?
C14B N19B 1.325(4) . ?
C14B C15B 1.411(4) . ?
C15B C16B 1.373(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.387(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.385(5) . ?
C17B H17B 0.9500 . ?
C18B N19B 1.341(4) . ?
C20B H20B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12A N21A C8A 118.2(3) . . ?
O1A C1A C2A 122.1(3) . . ?
O1A C1A C18A 120.4(3) . . ?
C2A C1A C18A 116.7(3) . . ?
C20A C2A C3A 119.8(3) . . ?
C20A C2A C1A 121.7(3) . . ?
C3A C2A C1A 117.9(3) . . ?
C4A C3A C2A 119.1(3) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 120.6(3) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A C6A 120.1(3) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C20A 118.9(3) . . ?
C5A C6A N7A 122.0(3) . . ?
C20A C6A N7A 119.1(3) . . ?
C8A N7A C6A 122.1(3) . . ?
C8A N7A C71A 118.1(3) . . ?
C6A N7A C71A 119.6(3) . . ?
C76A C71A C72A 119.8(3) . . ?
C76A C71A N7A 119.8(3) . . ?
C72A C71A N7A 120.4(3) . . ?
C71A C72A C73A 119.9(3) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C74A C73A C72A 120.3(3) . . ?
C74A C73A H73A 119.8 . . ?
C72A C73A H73A 119.8 . . ?
C73A C74A C75A 119.8(3) . . ?
C73A C74A H74A 120.1 . . ?
C75A C74A H74A 120.1 . . ?
C74A C75A C76A 120.3(3) . . ?
C74A C75A H75A 119.9 . . ?
C76A C75A H75A 119.9 . . ?
C71A C76A C75A 119.9(3) . . ?
C71A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
N21A C8A C9A 123.2(3) . . ?
N21A C8A N7A 116.1(3) . . ?
C9A C8A N7A 120.7(3) . . ?
C10A C9A C8A 116.8(3) . . ?
C10A C9A H9A 121.6 . . ?
C8A C9A H9A 121.6 . . ?
C9A C10A C11A 121.5(3) . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A H10A 119.3 . . ?
C10A C11A C12A 116.4(3) . . ?
C10A C11A H11A 121.8 . . ?
C12A C11A H11A 121.8 . . ?
N21A C12A C11A 123.6(3) . . ?
N21A C12A N13A 116.7(3) . . ?
C11A C12A N13A 119.7(3) . . ?
C14A N13A C12A 124.0(3) . . ?
C14A N13A C131 118.8(2) . . ?
C12A N13A C131 116.9(3) . . ?
C132 C131 C136 120.7(3) . . ?
C132 C131 N13A 119.3(3) . . ?
C136 C131 N13A 120.0(3) . . ?
C131 C132 C133 119.6(3) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C134 C133 C132 119.7(4) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C135 C134 C133 120.3(3) . . ?
C135 C134 H134 119.8 . . ?
C133 C134 H134 119.8 . . ?
C134 C135 C136 119.9(4) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 C135 119.7(4) . . ?
C131 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?
N19A C14A C15A 122.2(3) . . ?
N19A C14A N13A 117.6(3) . . ?
C15A C14A N13A 120.2(3) . . ?
C16A C15A C14A 117.9(3) . . ?
C16A C15A H15A 121.1 . . ?
C14A C15A H15A 121.1 . . ?
C15A C16A C17A 120.2(3) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C18A C17A C16A 117.5(3) . . ?
C18A C17A H17A 121.3 . . ?
C16A C17A H17A 121.3 . . ?
N19A C18A C17A 123.2(3) . . ?
N19A C18A C1A 117.3(3) . . ?
C17A C18A C1A 119.3(3) . . ?
C14A N19A C18A 118.8(3) . . ?
C2A C20A C6A 120.7(3) . . ?
C2A C20A H20A 119.6 . . ?
C6A C20A H20A 119.6 . . ?
O1B C1B C2B 122.5(3) . . ?
O1B C1B C18B 121.5(3) . . ?
C2B C1B C18B 114.9(3) . . ?
C20B C2B C3B 120.4(3) . . ?
C20B C2B C1B 121.7(3) . . ?
C3B C2B C1B 117.0(3) . . ?
C4B C3B C2B 118.6(3) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C3B C4B C5B 121.2(3) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C4B C5B C6B 120.2(3) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B C20B 118.3(3) . . ?
C5B C6B N7B 121.9(3) . . ?
C20B C6B N7B 119.7(3) . . ?
C6B N7B C8B 120.8(3) . . ?
C6B N7B C71B 119.0(3) . . ?
C8B N7B C71B 118.3(3) . . ?
C72B C71B C76B 119.7(3) . . ?
C72B C71B N7B 119.8(3) . . ?
C76B C71B N7B 120.4(3) . . ?
C73B C72B C71B 120.5(3) . . ?
C73B C72B H72B 119.8 . . ?
C71B C72B H72B 119.8 . . ?
C74B C73B C72B 119.9(3) . . ?
C74B C73B H73B 120.1 . . ?
C72B C73B H73B 120.1 . . ?
C73B C74B C75B 119.7(3) . . ?
C73B C74B H74B 120.1 . . ?
C75B C74B H74B 120.1 . . ?
C76B C75B C74B 120.5(3) . . ?
C76B C75B H75B 119.7 . . ?
C74B C75B H75B 119.7 . . ?
C75B C76B C71B 119.7(3) . . ?
C75B C76B H76B 120.2 . . ?
C71B C76B H76B 120.2 . . ?
N21B C8B C9B 122.9(3) . . ?
N21B C8B N7B 116.1(3) . . ?
C9B C8B N7B 121.1(3) . . ?
C10B C9B C8B 116.9(3) . . ?
C10B C9B H9B 121.5 . . ?
C8B C9B H9B 121.5 . . ?
C11B C10B C9B 120.6(3) . . ?
C11B C10B H10B 119.7 . . ?
C9B C10B H10B 119.7 . . ?
C10B C11B C12B 117.9(3) . . ?
C10B C11B H11B 121.0 . . ?
C12B C11B H11B 121.0 . . ?
N21B C12B C11B 122.5(3) . . ?
N21B C12B N13B 116.9(3) . . ?
C11B C12B N13B 120.6(3) . . ?
C14B N13B C12B 123.7(2) . . ?
C14B N13B C13B 119.1(2) . . ?
C12B N13B C13B 117.2(3) . . ?
C13C C13B C13G 120.6(3) . . ?
C13C C13B N13B 119.9(3) . . ?
C13G C13B N13B 119.5(3) . . ?
C13B C13C C13D 119.9(3) . . ?
C13B C13C H13C 120.0 . . ?
C13D C13C H13C 120.0 . . ?
C13E C13D C13C 119.8(3) . . ?
C13E C13D H13D 120.1 . . ?
C13C C13D H13D 120.1 . . ?
C13F C13E C13D 120.1(3) . . ?
C13F C13E H13E 119.9 . . ?
C13D C13E H13E 119.9 . . ?
C13E C13F C13G 120.3(3) . . ?
C13E C13F H13F 119.9 . . ?
C13G C13F H13F 119.9 . . ?
C13F C13G C13B 119.2(3) . . ?
C13F C13G H13G 120.4 . . ?
C13B C13G H13G 120.4 . . ?
N19B C14B N13B 117.9(3) . . ?
N19B C14B C15B 121.6(3) . . ?
N13B C14B C15B 120.5(3) . . ?
C16B C15B C14B 118.4(3) . . ?
C16B C15B H15B 120.8 . . ?
C14B C15B H15B 120.8 . . ?
C15B C16B C17B 120.1(3) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C18B C17B C16B 117.5(3) . . ?
C18B C17B H17B 121.2 . . ?
C16B C17B H17B 121.2 . . ?
N19B C18B C17B 123.1(3) . . ?
N19B C18B C1B 117.1(3) . . ?
C17B C18B C1B 119.4(3) . . ?
C14B N19B C18B 119.1(3) . . ?
C2B C20B C6B 120.7(3) . . ?
C2B C20B H20B 119.6 . . ?
C6B C20B H20B 119.6 . . ?
C8B N21B C12B 118.9(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
O1A C1A C2A C20A 150.6(3) . . . . ?
C18A C1A C2A C20A -39.4(5) . . . . ?
O1A C1A C2A C3A -38.7(5) . . . . ?
C18A C1A C2A C3A 131.4(3) . . . . ?
C20A C2A C3A C4A 3.5(5) . . . . ?
C1A C2A C3A C4A -167.4(3) . . . . ?
C2A C3A C4A C5A 3.0(5) . . . . ?
C3A C4A C5A C6A -4.0(5) . . . . ?
C4A C5A C6A C20A -1.6(5) . . . . ?
C4A C5A C6A N7A 176.1(3) . . . . ?
C5A C6A N7A C8A -154.2(3) . . . . ?
C20A C6A N7A C8A 23.5(5) . . . . ?
C5A C6A N7A C71A 20.4(5) . . . . ?
C20A C6A N7A C71A -161.9(3) . . . . ?
C8A N7A C71A C76A 62.6(4) . . . . ?
C6A N7A C71A C76A -112.2(4) . . . . ?
C8A N7A C71A C72A -117.3(4) . . . . ?
C6A N7A C71A C72A 67.9(4) . . . . ?
C76A C71A C72A C73A 1.8(5) . . . . ?
N7A C71A C72A C73A -178.3(3) . . . . ?
C71A C72A C73A C74A -0.8(5) . . . . ?
C72A C73A C74A C75A -0.6(5) . . . . ?
C73A C74A C75A C76A 0.9(5) . . . . ?
C72A C71A C76A C75A -1.5(5) . . . . ?
N7A C71A C76A C75A 178.6(3) . . . . ?
C74A C75A C76A C71A 0.1(5) . . . . ?
C12A N21A C8A C9A 6.9(5) . . . . ?
C12A N21A C8A N7A -171.2(3) . . . . ?
C6A N7A C8A N21A 23.6(5) . . . . ?
C71A N7A C8A N21A -151.0(3) . . . . ?
C6A N7A C8A C9A -154.6(3) . . . . ?
C71A N7A C8A C9A 30.8(5) . . . . ?
N21A C8A C9A C10A -4.1(5) . . . . ?
N7A C8A C9A C10A 173.9(3) . . . . ?
C8A C9A C10A C11A -1.2(6) . . . . ?
C9A C10A C11A C12A 3.3(6) . . . . ?
C8A N21A C12A C11A -4.6(5) . . . . ?
C8A N21A C12A N13A 175.4(3) . . . . ?
C10A C11A C12A N21A -0.4(5) . . . . ?
C10A C11A C12A N13A 179.7(3) . . . . ?
N21A C12A N13A C14A -28.4(5) . . . . ?
C11A C12A N13A C14A 151.6(3) . . . . ?
N21A C12A N13A C131 157.0(3) . . . . ?
C11A C12A N13A C131 -23.0(5) . . . . ?
C14A N13A C131 C132 117.5(3) . . . . ?
C12A N13A C131 C132 -67.6(4) . . . . ?
C14A N13A C131 C136 -63.0(4) . . . . ?
C12A N13A C131 C136 111.9(4) . . . . ?
C136 C131 C132 C133 -2.5(5) . . . . ?
N13A C131 C132 C133 177.0(3) . . . . ?
C131 C132 C133 C134 0.8(5) . . . . ?
C132 C133 C134 C135 1.5(5) . . . . ?
C133 C134 C135 C136 -2.2(6) . . . . ?
C132 C131 C136 C135 1.8(5) . . . . ?
N13A C131 C136 C135 -177.8(3) . . . . ?
C134 C135 C136 C131 0.6(6) . . . . ?
C12A N13A C14A N19A -15.5(5) . . . . ?
C131 N13A C14A N19A 159.1(3) . . . . ?
C12A N13A C14A C15A 164.6(3) . . . . ?
C131 N13A C14A C15A -20.9(5) . . . . ?
N19A C14A C15A C16A -1.8(5) . . . . ?
N13A C14A C15A C16A 178.2(3) . . . . ?
C14A C15A C16A C17A 4.0(5) . . . . ?
C15A C16A C17A C18A -1.4(5) . . . . ?
C16A C17A C18A N19A -3.8(5) . . . . ?
C16A C17A C18A C1A 170.2(3) . . . . ?
O1A C1A C18A N19A -157.4(3) . . . . ?
C2A C1A C18A N19A 32.3(4) . . . . ?
O1A C1A C18A C17A 28.3(5) . . . . ?
C2A C1A C18A C17A -142.0(3) . . . . ?
C15A C14A N19A C18A -3.2(5) . . . . ?
N13A C14A N19A C18A 176.9(3) . . . . ?
C17A C18A N19A C14A 6.0(5) . . . . ?
C1A C18A N19A C14A -168.0(3) . . . . ?
C3A C2A C20A C6A -9.2(5) . . . . ?
C1A C2A C20A C6A 161.4(3) . . . . ?
C5A C6A C20A C2A 8.2(5) . . . . ?
N7A C6A C20A C2A -169.6(3) . . . . ?
O1B C1B C2B C20B 145.2(3) . . . . ?
C18B C1B C2B C20B -46.2(4) . . . . ?
O1B C1B C2B C3B -45.7(4) . . . . ?
C18B C1B C2B C3B 122.9(3) . . . . ?
C20B C2B C3B C4B 3.8(5) . . . . ?
C1B C2B C3B C4B -165.4(3) . . . . ?
C2B C3B C4B C5B 3.0(5) . . . . ?
C3B C4B C5B C6B -4.8(5) . . . . ?
C4B C5B C6B C20B -0.1(5) . . . . ?
C4B C5B C6B N7B 176.9(3) . . . . ?
C5B C6B N7B C8B -147.4(3) . . . . ?
C20B C6B N7B C8B 29.6(4) . . . . ?
C5B C6B N7B C71B 16.7(4) . . . . ?
C20B C6B N7B C71B -166.4(3) . . . . ?
C6B N7B C71B C72B 63.9(4) . . . . ?
C8B N7B C71B C72B -131.7(3) . . . . ?
C6B N7B C71B C76B -113.3(3) . . . . ?
C8B N7B C71B C76B 51.1(4) . . . . ?
C76B C71B C72B C73B 1.6(5) . . . . ?
N7B C71B C72B C73B -175.6(3) . . . . ?
C71B C72B C73B C74B 0.2(5) . . . . ?
C72B C73B C74B C75B -2.4(5) . . . . ?
C73B C74B C75B C76B 2.7(5) . . . . ?
C74B C75B C76B C71B -0.9(5) . . . . ?
C72B C71B C76B C75B -1.3(5) . . . . ?
N7B C71B C76B C75B 175.9(3) . . . . ?
C6B N7B C8B N21B 22.0(4) . . . . ?
C71B N7B C8B N21B -142.1(3) . . . . ?
C6B N7B C8B C9B -156.0(3) . . . . ?
C71B N7B C8B C9B 39.9(4) . . . . ?
N21B C8B C9B C10B -2.8(5) . . . . ?
N7B C8B C9B C10B 175.1(3) . . . . ?
C8B C9B C10B C11B -2.3(5) . . . . ?
C9B C10B C11B C12B 3.5(5) . . . . ?
C10B C11B C12B N21B 0.1(5) . . . . ?
C10B C11B C12B N13B 179.8(3) . . . . ?
N21B C12B N13B C14B -27.4(4) . . . . ?
C11B C12B N13B C14B 152.9(3) . . . . ?
N21B C12B N13B C13B 155.5(3) . . . . ?
C11B C12B N13B C13B -24.2(4) . . . . ?
C14B N13B C13B C13C 122.6(3) . . . . ?
C12B N13B C13B C13C -60.2(4) . . . . ?
C14B N13B C13B C13G -59.9(4) . . . . ?
C12B N13B C13B C13G 117.4(3) . . . . ?
C13G C13B C13C C13D 0.4(5) . . . . ?
N13B C13B C13C C13D 177.9(3) . . . . ?
C13B C13C C13D C13E 0.2(5) . . . . ?
C13C C13D C13E C13F -0.2(5) . . . . ?
C13D C13E C13F C13G -0.4(5) . . . . ?
C13E C13F C13G C13B 1.0(5) . . . . ?
C13C C13B C13G C13F -1.0(5) . . . . ?
N13B C13B C13G C13F -178.5(3) . . . . ?
C12B N13B C14B N19B -18.5(4) . . . . ?
C13B N13B C14B N19B 158.5(3) . . . . ?
C12B N13B C14B C15B 160.4(3) . . . . ?
C13B N13B C14B C15B -22.5(4) . . . . ?
N19B C14B C15B C16B -2.8(5) . . . . ?
N13B C14B C15B C16B 178.3(3) . . . . ?
C14B C15B C16B C17B 3.2(5) . . . . ?
C15B C16B C17B C18B 0.0(5) . . . . ?
C16B C17B C18B N19B -4.0(5) . . . . ?
C16B C17B C18B C1B 168.7(3) . . . . ?
O1B C1B C18B N19B -153.9(3) . . . . ?
C2B C1B C18B N19B 37.4(4) . . . . ?
O1B C1B C18B C17B 33.0(5) . . . . ?
C2B C1B C18B C17B -135.7(3) . . . . ?
N13B C14B N19B C18B 177.9(3) . . . . ?
C15B C14B N19B C18B -1.0(4) . . . . ?
C17B C18B N19B C14B 4.5(5) . . . . ?
C1B C18B N19B C14B -168.3(3) . . . . ?
C3B C2B C20B C6B -8.8(5) . . . . ?
C1B C2B C20B C6B 159.9(3) . . . . ?
C5B C6B C20B C2B 6.9(4) . . . . ?
N7B C6B C20B C2B -170.2(3) . . . . ?
C9B C8B N21B C12B 6.3(4) . . . . ?
N7B C8B N21B C12B -171.6(3) . . . . ?
C11B C12B N21B C8B -4.9(4) . . . . ?
N13B C12B N21B C8B 175.4(3) . . . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.067



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf019r
_database_code_depnum_ccdc_archive 'CCDC 2153360'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H22 N2 O'
_chemical_formula_sum            'C31 H22 N2 O'
_chemical_formula_weight         438.50

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.420(5)
_cell_length_b                   37.960(9)
_cell_length_c                   8.121(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4445(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    563
_cell_measurement_theta_min      5.5040
_cell_measurement_theta_max      57.4130

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.19114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.669
_oxdiff_exptl_absorpt_empirical_full_max 3.896
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_method       /w
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur Gemini Ultra with Ruby CCD detector '
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            14528
_diffrn_reflns_av_unetI/netI     0.2776
_diffrn_reflns_av_R_equivalents  0.1911
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.649
_diffrn_reflns_theta_max         68.163
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_point_group_measured_fraction_full 0.819
_reflns_number_total             6598
_reflns_number_gt                2237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.536
_reflns_Friedel_fraction_max     0.614
_reflns_Friedel_fraction_full    0.621

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.1345P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.1(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6598
_refine_ls_number_parameters     613
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.2719
_refine_ls_R_factor_gt           0.1329
_refine_ls_wR_factor_ref         0.3942
_refine_ls_wR_factor_gt          0.2932
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.983
_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
O1A O 0.2623(8) 0.7615(4) 0.8461(18) 0.044(3) Uani 1 1 d . . . . .
N7A N 0.2657(9) 0.9142(4) 0.6650(19) 0.037(4) Uani 1 1 d . . . . .
C1A C 0.2329(12) 0.7878(5) 0.783(2) 0.037(4) Uani 1 1 d . . . . .
C2A C 0.2903(13) 0.8175(5) 0.730(2) 0.039(5) Uani 1 1 d . . . . .
C3A C 0.3823(11) 0.8114(5) 0.669(2) 0.038(4) Uani 1 1 d . . . . .
H3A H 0.408960 0.788478 0.671925 0.046 Uiso 1 1 calc R U . . .
C4A C 0.4308(12) 0.8394(5) 0.606(2) 0.040(5) Uani 1 1 d . . . . .
H4A H 0.490636 0.835286 0.561299 0.048 Uiso 1 1 calc R U . . .
C5A C 0.3965(11) 0.8734(5) 0.605(2) 0.039(4) Uani 1 1 d . . . . .
H5A H 0.432287 0.891875 0.558400 0.046 Uiso 1 1 calc R U . . .
C6A C 0.3065(11) 0.8808(5) 0.6742(18) 0.027(4) Uani 1 1 d . . . . .
C8A C 0.1637(11) 0.9143(5) 0.661(3) 0.041(5) Uani 1 1 d . . . . .
C9A C 0.1143(12) 0.9360(5) 0.769(2) 0.039(5) Uani 1 1 d . . . . .
H9A H 0.144901 0.952764 0.836254 0.046 Uiso 1 1 calc R U . . .
C10A C 0.0164(13) 0.9319(6) 0.773(2) 0.049(6) Uani 1 1 d . . . . .
H10A H -0.020656 0.947469 0.836537 0.059 Uiso 1 1 calc R U . . .
C11A C -0.0253(12) 0.9044(5) 0.682(2) 0.039(5) Uani 1 1 d . . . . .
H11A H -0.089810 0.899946 0.694258 0.047 Uiso 1 1 calc R U . . .
C12A C 0.0257(11) 0.8844(4) 0.579(2) 0.029(4) Uani 1 1 d . . . . .
N13A N -0.0147(11) 0.8533(4) 0.5106(19) 0.041(4) Uani 1 1 d . . . . .
C14A C 0.0076(12) 0.8226(5) 0.593(3) 0.041(5) Uani 1 1 d . . . . .
C15A C -0.0590(14) 0.8041(6) 0.685(2) 0.045(5) Uani 1 1 d . . . . .
H15A H -0.122852 0.809510 0.671511 0.054 Uiso 1 1 calc R U . . .
C16A C -0.0325(14) 0.7772(6) 0.800(2) 0.051(6) Uani 1 1 d . . . . .
H16A H -0.077811 0.763268 0.854497 0.061 Uiso 1 1 calc R U . . .
C17A C 0.0622(11) 0.7719(6) 0.829(2) 0.043(5) Uani 1 1 d . . . . .
H17A H 0.081215 0.755971 0.912122 0.052 Uiso 1 1 calc R U . . .
C18A C 0.1296(11) 0.7899(5) 0.736(2) 0.035(4) Uani 1 1 d . . . . .
C19A C 0.1005(11) 0.8134(6) 0.614(2) 0.039(5) Uani 1 1 d . . . . .
H19A H 0.145557 0.823479 0.543073 0.047 Uiso 1 1 calc R U . . .
C20A C 0.2594(12) 0.8514(5) 0.740(2) 0.034(4) Uani 1 1 d . . . . .
H20A H 0.202144 0.855510 0.794106 0.041 Uiso 1 1 calc R U . . .
C21A C 0.1212(11) 0.8912(5) 0.558(2) 0.036(4) Uani 1 1 d . . . . .
H21A H 0.155162 0.879894 0.472368 0.043 Uiso 1 1 calc R U . . .
C71A C 0.3125(11) 0.9466(5) 0.639(2) 0.034(4) Uani 1 1 d . . . . .
C72A C 0.4057(12) 0.9509(6) 0.695(2) 0.039(5) Uani 1 1 d . . . . .
H72A H 0.434063 0.933373 0.761719 0.047 Uiso 1 1 calc R U . . .
C73A C 0.4538(12) 0.9808(5) 0.652(2) 0.039(4) Uani 1 1 d . . . . .
H73A H 0.516921 0.982981 0.684020 0.047 Uiso 1 1 calc R U . . .
C74A C 0.4119(15) 1.0082(6) 0.562(3) 0.054(6) Uani 1 1 d . . . . .
H74A H 0.444840 1.029083 0.534874 0.065 Uiso 1 1 calc R U . . .
C75A C 0.3189(15) 1.0033(7) 0.515(3) 0.053(6) Uani 1 1 d . . . . .
H75A H 0.287989 1.021739 0.457741 0.063 Uiso 1 1 calc R U . . .
C76A C 0.2729(12) 0.9738(6) 0.548(2) 0.043(5) Uani 1 1 d . . . . .
H76A H 0.211321 0.971224 0.507675 0.052 Uiso 1 1 calc R U . . .
C131 C -0.0665(10) 0.8550(6) 0.3576(19) 0.033(4) Uani 1 1 d . . . . .
C132 C -0.0985(11) 0.8230(6) 0.291(2) 0.041(5) Uani 1 1 d . . . . .
H132 H -0.088582 0.801186 0.345586 0.049 Uiso 1 1 calc R U . . .
C133 C -0.1467(12) 0.8249(6) 0.138(2) 0.046(5) Uani 1 1 d . . . . .
H133 H -0.167881 0.803721 0.088108 0.056 Uiso 1 1 calc R U . . .
C134 C -0.1635(12) 0.8566(6) 0.059(2) 0.047(5) Uani 1 1 d . . . . .
H134 H -0.195505 0.857354 -0.043601 0.057 Uiso 1 1 calc R U . . .
C135 C -0.1316(13) 0.8880(6) 0.135(3) 0.050(5) Uani 1 1 d . . . . .
H135 H -0.142359 0.910148 0.084219 0.060 Uiso 1 1 calc R U . . .
C136 C -0.0848(13) 0.8863(7) 0.283(3) 0.058(6) Uani 1 1 d . . . . .
H136 H -0.065041 0.907570 0.334163 0.070 Uiso 1 1 calc R U . . .
O1B O 0.2793(8) 0.7609(4) 0.346(2) 0.050(4) Uani 1 1 d . . . . .
C1B C 0.3127(12) 0.7873(5) 0.278(2) 0.037(4) Uani 1 1 d . . . . .
C2B C 0.2558(11) 0.8188(5) 0.227(2) 0.032(4) Uani 1 1 d . . . . .
C3B C 0.1645(12) 0.8137(5) 0.164(2) 0.036(4) Uani 1 1 d . . . . .
H3B H 0.137698 0.790796 0.162697 0.043 Uiso 1 1 calc R U . . .
C4B C 0.1158(11) 0.8420(5) 0.1068(19) 0.035(4) Uani 1 1 d . . . . .
H4B H 0.054016 0.838747 0.069339 0.042 Uiso 1 1 calc R U . . .
C5B C 0.1536(10) 0.8746(5) 0.1017(19) 0.029(4) Uani 1 1 d . . . . .
H5B H 0.118806 0.893577 0.056686 0.035 Uiso 1 1 calc R U . . .
C6B C 0.2440(10) 0.8810(5) 0.162(2) 0.032(4) Uani 1 1 d . . . . .
N7B N 0.2875(9) 0.9146(4) 0.1526(17) 0.027(3) Uani 1 1 d . . . . .
C71B C 0.2437(11) 0.9460(5) 0.135(2) 0.036(4) Uani 1 1 d . . . . .
C72B C 0.1515(12) 0.9524(6) 0.201(2) 0.043(5) Uani 1 1 d . . . . .
H72B H 0.120020 0.934554 0.261687 0.051 Uiso 1 1 calc R U . . .
C73B C 0.1112(13) 0.9844(5) 0.175(2) 0.044(5) Uani 1 1 d . . . . .
H73B H 0.051132 0.988190 0.220062 0.053 Uiso 1 1 calc R U . . .
C74B C 0.1509(14) 1.0115(5) 0.090(3) 0.056(6) Uani 1 1 d . . . . .
H74B H 0.119309 1.033170 0.074530 0.067 Uiso 1 1 calc R U . . .
C75B C 0.2401(16) 1.0060(5) 0.025(2) 0.046(5) Uani 1 1 d . . . . .
H75B H 0.269479 1.024186 -0.036326 0.055 Uiso 1 1 calc R U . . .
C76B C 0.2858(12) 0.9741(5) 0.051(2) 0.038(4) Uani 1 1 d . . . . .
H76B H 0.347052 0.971187 0.009555 0.045 Uiso 1 1 calc R U . . .
C8B C 0.3875(10) 0.9140(5) 0.157(2) 0.029(4) Uani 1 1 d . U . . .
C9B C 0.4381(11) 0.9334(5) 0.270(2) 0.040(5) Uani 1 1 d . . . . .
H9B H 0.407966 0.950732 0.335177 0.048 Uiso 1 1 calc R U . . .
C10B C 0.5334(11) 0.9276(5) 0.289(3) 0.040(5) Uani 1 1 d . . . . .
H10B H 0.567572 0.941975 0.362878 0.048 Uiso 1 1 calc R U . . .
C11B C 0.5789(12) 0.9015(6) 0.202(2) 0.045(5) Uani 1 1 d . . . . .
H11B H 0.642524 0.896767 0.222624 0.054 Uiso 1 1 calc R U . . .
C12B C 0.5317(12) 0.8824(5) 0.084(2) 0.043(5) Uani 1 1 d . . . . .
N13B N 0.5655(10) 0.8506(4) 0.013(2) 0.038(4) Uani 1 1 d . . . . .
C13B C 0.6167(12) 0.8514(5) -0.139(2) 0.036(4) Uani 1 1 d . . . . .
C13C C 0.6487(11) 0.8205(6) -0.210(2) 0.043(5) Uani 1 1 d . . . . .
H13C H 0.640920 0.798483 -0.156169 0.052 Uiso 1 1 calc R U . . .
C13D C 0.6933(11) 0.8225(6) -0.365(3) 0.045(5) Uani 1 1 d . . . . .
H13D H 0.712843 0.801653 -0.419848 0.054 Uiso 1 1 calc R U . . .
C13E C 0.7084(13) 0.8552(6) -0.437(3) 0.047(5) Uani 1 1 d . . . . .
H13E H 0.739984 0.856421 -0.539719 0.056 Uiso 1 1 calc R U . . .
C13F C 0.6801(12) 0.8844(6) -0.367(2) 0.042(5) Uani 1 1 d . . . . .
H13F H 0.690979 0.906278 -0.420542 0.051 Uiso 1 1 calc R U . . .
C13G C 0.6340(11) 0.8840(5) -0.214(2) 0.031(4) Uani 1 1 d . . . . .
H13G H 0.615139 0.905356 -0.162499 0.037 Uiso 1 1 calc R U . . .
C14B C 0.5415(11) 0.8192(5) 0.097(2) 0.031(4) Uani 1 1 d . . . . .
C15B C 0.6037(11) 0.8002(4) 0.201(2) 0.030(4) Uani 1 1 d . U . . .
H15B H 0.668230 0.805151 0.197044 0.037 Uiso 1 1 calc R U . . .
C16B C 0.5723(10) 0.7760(5) 0.303(3) 0.039(4) Uani 1 1 d . U . . .
H16B H 0.615638 0.761409 0.358755 0.047 Uiso 1 1 calc R U . . .
C17B C 0.4777(11) 0.7708(5) 0.331(2) 0.034(4) Uani 1 1 d . . . . .
H17B H 0.458158 0.755183 0.415743 0.041 Uiso 1 1 calc R U . . .
C18B C 0.4100(10) 0.7890(4) 0.234(2) 0.025(3) Uani 1 1 d . . . . .
C19B C 0.4474(12) 0.8118(5) 0.113(2) 0.036(4) Uani 1 1 d . . . . .
H19B H 0.405616 0.822794 0.038815 0.043 Uiso 1 1 calc R U . . .
C20B C 0.2888(12) 0.8522(5) 0.231(2) 0.037(4) Uani 1 1 d . . . . .
H20B H 0.346605 0.856202 0.283596 0.045 Uiso 1 1 calc R U . . .
C21B C 0.4365(12) 0.8892(5) 0.054(2) 0.037(4) Uani 1 1 d . . . . .
H21B H 0.405201 0.877618 -0.033305 0.044 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
O1A C1A 1.20(2) . ?
N7A C6A 1.40(2) . ?
N7A C71A 1.42(2) . ?
N7A C8A 1.471(19) . ?
C1A C2A 1.46(3) . ?
C1A C18A 1.54(2) . ?
C2A C20A 1.37(3) . ?
C2A C3A 1.43(2) . ?
C3A C4A 1.37(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.38(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.44(2) . ?
C5A H5A 0.9500 . ?
C6A C20A 1.41(3) . ?
C8A C21A 1.36(3) . ?
C8A C9A 1.39(3) . ?
C9A C10A 1.42(2) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.41(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.35(2) . ?
C11A H11A 0.9500 . ?
C12A C21A 1.41(2) . ?
C12A N13A 1.43(2) . ?
N13A C14A 1.39(2) . ?
N13A C131 1.452(19) . ?
C14A C19A 1.39(2) . ?
C14A C15A 1.41(3) . ?
C15A C16A 1.43(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.40(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.40(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.40(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C71A C76A 1.39(3) . ?
C71A C72A 1.43(2) . ?
C72A C73A 1.37(3) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.41(3) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.41(3) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.33(3) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C131 C136 1.36(3) . ?
C131 C132 1.41(3) . ?
C132 C133 1.43(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.39(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.42(3) . ?
C134 H134 0.9500 . ?
C135 C136 1.38(3) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
O1B C1B 1.24(2) . ?
C1B C18B 1.45(2) . ?
C1B C2B 1.51(3) . ?
C2B C20B 1.36(3) . ?
C2B C3B 1.43(2) . ?
C3B C4B 1.37(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.35(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.41(2) . ?
C5B H5B 0.9500 . ?
C6B C20B 1.38(3) . ?
C6B N7B 1.43(2) . ?
N7B C71B 1.36(2) . ?
N7B C8B 1.442(18) . ?
C71B C76B 1.41(3) . ?
C71B C72B 1.45(2) . ?
C72B C73B 1.37(3) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.37(3) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.40(3) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.40(3) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C8B C9B 1.38(2) . ?
C8B C21B 1.44(2) . ?
C9B C10B 1.40(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.38(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.38(3) . ?
C11B H11B 0.9500 . ?
C12B C21B 1.42(2) . ?
C12B N13B 1.42(3) . ?
N13B C14B 1.42(2) . ?
N13B C13B 1.44(2) . ?
C13B C13C 1.39(3) . ?
C13B C13G 1.40(3) . ?
C13C C13D 1.42(3) . ?
C13C H13C 0.9500 . ?
C13D C13E 1.39(3) . ?
C13D H13D 0.9500 . ?
C13E C13F 1.31(3) . ?
C13E H13E 0.9500 . ?
C13F C13G 1.41(2) . ?
C13F H13F 0.9500 . ?
C13G H13G 0.9500 . ?
C14B C19B 1.39(2) . ?
C14B C15B 1.43(2) . ?
C15B C16B 1.32(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.40(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.43(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.41(2) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A N7A C71A 126.4(14) . . ?
C6A N7A C8A 115.2(15) . . ?
C71A N7A C8A 118.0(15) . . ?
O1A C1A C2A 124.6(18) . . ?
O1A C1A C18A 119.4(18) . . ?
C2A C1A C18A 115.8(16) . . ?
C20A C2A C3A 118.3(18) . . ?
C20A C2A C1A 121.7(18) . . ?
C3A C2A C1A 120.0(18) . . ?
C4A C3A C2A 118.3(18) . . ?
C4A C3A H3A 120.9 . . ?
C2A C3A H3A 120.9 . . ?
C3A C4A C5A 123.0(17) . . ?
C3A C4A H4A 118.5 . . ?
C5A C4A H4A 118.5 . . ?
C4A C5A C6A 120.2(16) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
N7A C6A C20A 122.3(15) . . ?
N7A C6A C5A 122.4(16) . . ?
C20A C6A C5A 115.2(17) . . ?
C21A C8A C9A 122.5(16) . . ?
C21A C8A N7A 117.4(17) . . ?
C9A C8A N7A 120.0(18) . . ?
C8A C9A C10A 117.3(18) . . ?
C8A C9A H9A 121.4 . . ?
C10A C9A H9A 121.4 . . ?
C11A C10A C9A 119.5(18) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C12A C11A C10A 120.5(17) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C21A 120.4(17) . . ?
C11A C12A N13A 119.0(17) . . ?
C21A C12A N13A 120.0(15) . . ?
C14A N13A C12A 114.4(15) . . ?
C14A N13A C131 125.0(17) . . ?
C12A N13A C131 120.3(16) . . ?
N13A C14A C19A 119.5(17) . . ?
N13A C14A C15A 121.3(17) . . ?
C19A C14A C15A 117.9(19) . . ?
C14A C15A C16A 121.2(18) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C17A C16A C15A 118.0(19) . . ?
C17A C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
C16A C17A C18A 121.1(19) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C19A C18A C17A 118.8(16) . . ?
C19A C18A C1A 119.9(17) . . ?
C17A C18A C1A 120.8(16) . . ?
C14A C19A C18A 122.2(17) . . ?
C14A C19A H19A 118.9 . . ?
C18A C19A H19A 118.9 . . ?
C2A C20A C6A 124.6(18) . . ?
C2A C20A H20A 117.7 . . ?
C6A C20A H20A 117.7 . . ?
C8A C21A C12A 118.7(17) . . ?
C8A C21A H21A 120.7 . . ?
C12A C21A H21A 120.7 . . ?
C76A C71A N7A 121.8(15) . . ?
C76A C71A C72A 118.1(17) . . ?
N7A C71A C72A 119.9(17) . . ?
C73A C72A C71A 119.2(18) . . ?
C73A C72A H72A 120.4 . . ?
C71A C72A H72A 120.4 . . ?
C72A C73A C74A 121.7(18) . . ?
C72A C73A H73A 119.1 . . ?
C74A C73A H73A 119.1 . . ?
C75A C74A C73A 116.9(19) . . ?
C75A C74A H74A 121.5 . . ?
C73A C74A H74A 121.5 . . ?
C76A C75A C74A 122(2) . . ?
C76A C75A H75A 118.9 . . ?
C74A C75A H75A 118.9 . . ?
C75A C76A C71A 121.7(19) . . ?
C75A C76A H76A 119.1 . . ?
C71A C76A H76A 119.1 . . ?
C136 C131 C132 121.4(17) . . ?
C136 C131 N13A 121.4(19) . . ?
C132 C131 N13A 117.3(18) . . ?
C131 C132 C133 116.7(19) . . ?
C131 C132 H132 121.6 . . ?
C133 C132 H132 121.6 . . ?
C134 C133 C132 122(2) . . ?
C134 C133 H133 118.9 . . ?
C132 C133 H133 118.9 . . ?
C133 C134 C135 118.0(17) . . ?
C133 C134 H134 121.0 . . ?
C135 C134 H134 121.0 . . ?
C136 C135 C134 120(2) . . ?
C136 C135 H135 119.9 . . ?
C134 C135 H135 119.9 . . ?
C131 C136 C135 121(2) . . ?
C131 C136 H136 119.3 . . ?
C135 C136 H136 119.3 . . ?
O1B C1B C18B 121.5(16) . . ?
O1B C1B C2B 123.5(16) . . ?
C18B C1B C2B 114.9(15) . . ?
C20B C2B C3B 117.4(17) . . ?
C20B C2B C1B 123.1(16) . . ?
C3B C2B C1B 119.5(16) . . ?
C4B C3B C2B 119.3(18) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C5B C4B C3B 121.6(16) . . ?
C5B C4B H4B 119.2 . . ?
C3B C4B H4B 119.2 . . ?
C4B C5B C6B 121.1(17) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C20B C6B C5B 115.8(17) . . ?
C20B C6B N7B 121.5(15) . . ?
C5B C6B N7B 122.7(16) . . ?
C71B N7B C6B 126.0(14) . . ?
C71B N7B C8B 118.9(14) . . ?
C6B N7B C8B 115.1(14) . . ?
N7B C71B C76B 121.0(16) . . ?
N7B C71B C72B 122.3(16) . . ?
C76B C71B C72B 116.7(18) . . ?
C73B C72B C71B 119(2) . . ?
C73B C72B H72B 120.6 . . ?
C71B C72B H72B 120.6 . . ?
C74B C73B C72B 124.8(19) . . ?
C74B C73B H73B 117.6 . . ?
C72B C73B H73B 117.6 . . ?
C73B C74B C75B 117.7(16) . . ?
C73B C74B H74B 121.2 . . ?
C75B C74B H74B 121.2 . . ?
C76B C75B C74B 120.3(19) . . ?
C76B C75B H75B 119.9 . . ?
C74B C75B H75B 119.9 . . ?
C75B C76B C71B 121.8(18) . . ?
C75B C76B H76B 119.1 . . ?
C71B C76B H76B 119.1 . . ?
C9B C8B N7B 122.3(15) . . ?
C9B C8B C21B 118.2(15) . . ?
N7B C8B C21B 119.1(15) . . ?
C8B C9B C10B 120.4(17) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C11B C10B C9B 121.5(19) . . ?
C11B C10B H10B 119.3 . . ?
C9B C10B H10B 119.3 . . ?
C12B C11B C10B 119.8(18) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
C11B C12B C21B 120.0(19) . . ?
C11B C12B N13B 123.9(18) . . ?
C21B C12B N13B 114.6(17) . . ?
C14B N13B C12B 115.8(16) . . ?
C14B N13B C13B 123.9(16) . . ?
C12B N13B C13B 120.3(16) . . ?
C13C C13B C13G 120.6(17) . . ?
C13C C13B N13B 120.5(18) . . ?
C13G C13B N13B 118.9(17) . . ?
C13B C13C C13D 118(2) . . ?
C13B C13C H13C 120.9 . . ?
C13D C13C H13C 120.9 . . ?
C13E C13D C13C 120(2) . . ?
C13E C13D H13D 120.2 . . ?
C13C C13D H13D 120.2 . . ?
C13F C13E C13D 121.6(19) . . ?
C13F C13E H13E 119.2 . . ?
C13D C13E H13E 119.2 . . ?
C13E C13F C13G 121(2) . . ?
C13E C13F H13F 119.3 . . ?
C13G C13F H13F 119.3 . . ?
C13B C13G C13F 118.3(18) . . ?
C13B C13G H13G 120.8 . . ?
C13F C13G H13G 120.8 . . ?
C19B C14B N13B 117.0(15) . . ?
C19B C14B C15B 117.0(16) . . ?
N13B C14B C15B 123.8(15) . . ?
C16B C15B C14B 120.6(16) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C15B C16B C17B 122.5(17) . . ?
C15B C16B H16B 118.8 . . ?
C17B C16B H16B 118.8 . . ?
C16B C17B C18B 120.4(17) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C19B C18B C17B 114.7(15) . . ?
C19B C18B C1B 124.6(15) . . ?
C17B C18B C1B 120.0(16) . . ?
C14B C19B C18B 124.1(17) . . ?
C14B C19B H19B 117.9 . . ?
C18B C19B H19B 117.9 . . ?
C2B C20B C6B 124.4(18) . . ?
C2B C20B H20B 117.8 . . ?
C6B C20B H20B 117.8 . . ?
C12B C21B C8B 119.6(17) . . ?
C12B C21B H21B 120.2 . . ?
C8B C21B H21B 120.2 . . ?

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
O1A C1A C2A C20A -145.6(19) . . . . ?
C18A C1A C2A C20A 41(2) . . . . ?
O1A C1A C2A C3A 33(3) . . . . ?
C18A C1A C2A C3A -140.3(16) . . . . ?
C20A C2A C3A C4A -7(3) . . . . ?
C1A C2A C3A C4A 174.0(17) . . . . ?
C2A C3A C4A C5A 3(3) . . . . ?
C3A C4A C5A C6A 1(3) . . . . ?
C71A N7A C6A C20A 164.1(16) . . . . ?
C8A N7A C6A C20A -24(2) . . . . ?
C71A N7A C6A C5A -21(3) . . . . ?
C8A N7A C6A C5A 150.4(18) . . . . ?
C4A C5A C6A N7A -175.0(16) . . . . ?
C4A C5A C6A C20A 0(2) . . . . ?
C6A N7A C8A C21A -46(2) . . . . ?
C71A N7A C8A C21A 126.2(18) . . . . ?
C6A N7A C8A C9A 129.9(18) . . . . ?
C71A N7A C8A C9A -58(2) . . . . ?
C21A C8A C9A C10A 3(3) . . . . ?
N7A C8A C9A C10A -172.7(17) . . . . ?
C8A C9A C10A C11A 6(3) . . . . ?
C9A C10A C11A C12A -7(3) . . . . ?
C10A C11A C12A C21A -1(3) . . . . ?
C10A C11A C12A N13A 169.5(18) . . . . ?
C11A C12A N13A C14A -97(2) . . . . ?
C21A C12A N13A C14A 74(2) . . . . ?
C11A C12A N13A C131 89(2) . . . . ?
C21A C12A N13A C131 -100(2) . . . . ?
C12A N13A C14A C19A -57(3) . . . . ?
C131 N13A C14A C19A 117(2) . . . . ?
C12A N13A C14A C15A 110(2) . . . . ?
C131 N13A C14A C15A -76(3) . . . . ?
N13A C14A C15A C16A -165.8(18) . . . . ?
C19A C14A C15A C16A 1(3) . . . . ?
C14A C15A C16A C17A 6(3) . . . . ?
C15A C16A C17A C18A -6(3) . . . . ?
C16A C17A C18A C19A 0(3) . . . . ?
C16A C17A C18A C1A 171.9(18) . . . . ?
O1A C1A C18A C19A -157.1(18) . . . . ?
C2A C1A C18A C19A 17(2) . . . . ?
O1A C1A C18A C17A 31(3) . . . . ?
C2A C1A C18A C17A -154.8(19) . . . . ?
N13A C14A C19A C18A 159.5(19) . . . . ?
C15A C14A C19A C18A -8(3) . . . . ?
C17A C18A C19A C14A 7(3) . . . . ?
C1A C18A C19A C14A -164.5(18) . . . . ?
C3A C2A C20A C6A 9(3) . . . . ?
C1A C2A C20A C6A -172.6(16) . . . . ?
N7A C6A C20A C2A 170.0(16) . . . . ?
C5A C6A C20A C2A -5(2) . . . . ?
C9A C8A C21A C12A -11(3) . . . . ?
N7A C8A C21A C12A 164.7(16) . . . . ?
C11A C12A C21A C8A 10(3) . . . . ?
N13A C12A C21A C8A -160.4(17) . . . . ?
C6A N7A C71A C76A 144.9(18) . . . . ?
C8A N7A C71A C76A -27(3) . . . . ?
C6A N7A C71A C72A -30(3) . . . . ?
C8A N7A C71A C72A 158.5(18) . . . . ?
C76A C71A C72A C73A -3(3) . . . . ?
N7A C71A C72A C73A 172.4(16) . . . . ?
C71A C72A C73A C74A 4(3) . . . . ?
C72A C73A C74A C75A -1(3) . . . . ?
C73A C74A C75A C76A -2(3) . . . . ?
C74A C75A C76A C71A 4(3) . . . . ?
N7A C71A C76A C75A -176.0(19) . . . . ?
C72A C71A C76A C75A -1(3) . . . . ?
C14A N13A C131 C136 -179.4(17) . . . . ?
C12A N13A C131 C136 -6(3) . . . . ?
C14A N13A C131 C132 2(3) . . . . ?
C12A N13A C131 C132 175.5(15) . . . . ?
C136 C131 C132 C133 3(2) . . . . ?
N13A C131 C132 C133 -178.0(15) . . . . ?
C131 C132 C133 C134 -2(2) . . . . ?
C132 C133 C134 C135 0(3) . . . . ?
C133 C134 C135 C136 0(3) . . . . ?
C132 C131 C136 C135 -3(3) . . . . ?
N13A C131 C136 C135 178.0(18) . . . . ?
C134 C135 C136 C131 1(3) . . . . ?
O1B C1B C2B C20B 146(2) . . . . ?
C18B C1B C2B C20B -37(3) . . . . ?
O1B C1B C2B C3B -37(3) . . . . ?
C18B C1B C2B C3B 140.0(16) . . . . ?
C20B C2B C3B C4B 2(2) . . . . ?
C1B C2B C3B C4B -175.1(16) . . . . ?
C2B C3B C4B C5B 3(3) . . . . ?
C3B C4B C5B C6B -3(3) . . . . ?
C4B C5B C6B C20B -2(2) . . . . ?
C4B C5B C6B N7B 177.2(15) . . . . ?
C20B C6B N7B C71B -159.2(17) . . . . ?
C5B C6B N7B C71B 22(3) . . . . ?
C20B C6B N7B C8B 23(2) . . . . ?
C5B C6B N7B C8B -156.4(15) . . . . ?
C6B N7B C71B C76B -148.9(17) . . . . ?
C8B N7B C71B C76B 29(2) . . . . ?
C6B N7B C71B C72B 31(3) . . . . ?
C8B N7B C71B C72B -151.2(16) . . . . ?
N7B C71B C72B C73B -178.5(17) . . . . ?
C76B C71B C72B C73B 1(3) . . . . ?
C71B C72B C73B C74B 0(3) . . . . ?
C72B C73B C74B C75B -1(3) . . . . ?
C73B C74B C75B C76B -1(3) . . . . ?
C74B C75B C76B C71B 2(3) . . . . ?
N7B C71B C76B C75B 177.1(17) . . . . ?
C72B C71B C76B C75B -3(3) . . . . ?
C71B N7B C8B C9B 56(2) . . . . ?
C6B N7B C8B C9B -125.6(19) . . . . ?
C71B N7B C8B C21B -131.3(18) . . . . ?
C6B N7B C8B C21B 47(2) . . . . ?
N7B C8B C9B C10B 169.2(17) . . . . ?
C21B C8B C9B C10B -3(3) . . . . ?
C8B C9B C10B C11B -3(3) . . . . ?
C9B C10B C11B C12B 5(3) . . . . ?
C10B C11B C12B C21B -1(3) . . . . ?
C10B C11B C12B N13B -166.3(18) . . . . ?
C11B C12B N13B C14B 89(2) . . . . ?
C21B C12B N13B C14B -77(2) . . . . ?
C11B C12B N13B C13B -94(2) . . . . ?
C21B C12B N13B C13B 100(2) . . . . ?
C14B N13B C13B C13C -2(3) . . . . ?
C12B N13B C13B C13C -179.2(16) . . . . ?
C14B N13B C13B C13G 178.1(15) . . . . ?
C12B N13B C13B C13G 1(3) . . . . ?
C13G C13B C13C C13D -4(3) . . . . ?
N13B C13B C13C C13D 176.0(16) . . . . ?
C13B C13C C13D C13E 4(3) . . . . ?
C13C C13D C13E C13F -2(3) . . . . ?
C13D C13E C13F C13G 1(3) . . . . ?
C13C C13B C13G C13F 4(3) . . . . ?
N13B C13B C13G C13F -176.9(16) . . . . ?
C13E C13F C13G C13B -2(3) . . . . ?
C12B N13B C14B C19B 60(2) . . . . ?
C13B N13B C14B C19B -116.7(19) . . . . ?
C12B N13B C14B C15B -102(2) . . . . ?
C13B N13B C14B C15B 81(2) . . . . ?
C19B C14B C15B C16B 3(3) . . . . ?
N13B C14B C15B C16B 165.1(18) . . . . ?
C14B C15B C16B C17B -9(3) . . . . ?
C15B C16B C17B C18B 8(3) . . . . ?
C16B C17B C18B C19B -1(3) . . . . ?
C16B C17B C18B C1B -171.7(17) . . . . ?
O1B C1B C18B C19B 159(2) . . . . ?
C2B C1B C18B C19B -18(3) . . . . ?
O1B C1B C18B C17B -31(3) . . . . ?
C2B C1B C18B C17B 151.9(17) . . . . ?
N13B C14B C19B C18B -158.7(17) . . . . ?
C15B C14B C19B C18B 5(3) . . . . ?
C17B C18B C19B C14B -6(3) . . . . ?
C1B C18B C19B C14B 164.9(18) . . . . ?
C3B C2B C20B C6B -7(3) . . . . ?
C1B C2B C20B C6B 169.9(18) . . . . ?
C5B C6B C20B C2B 7(3) . . . . ?
N7B C6B C20B C2B -172.3(17) . . . . ?
C11B C12B C21B C8B -6(3) . . . . ?
N13B C12B C21B C8B 161.3(17) . . . . ?
C9B C8B C21B C12B 8(3) . . . . ?
N7B C8B C21B C12B -165.2(17) . . . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.094



# start Validation Reply Form

_vrf_RINTA01_mf019r              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was a small poorly diffracting needle.
Many attempts were undertaken to obtain better data. 
The one of the highest quality are reported herein. 
;
_vrf_PLAT020_mf019r              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.191 Report
RESPONSE: The crystal was a small poorly diffracting needle.
Many attempts were undertaken to obtain better data. 
The one of the highest quality are reported herein. 
;
_vrf_PLAT026_mf019r              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        34% Check 
RESPONSE: The crystal was a small poorly diffracting needle.
Many attempts were undertaken to obtain better data. 
The one of the highest quality are reported herein. 
;
_vrf_PLAT084_mf019r              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The crystal was a small poorly diffracting needle.
Many attempts were undertaken to obtain better data. 
The one of the highest quality are reported herein. 
;
_vrf_PLAT340_mf019r              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02641 Ang.  
RESPONSE: The crystal was a small poorly diffracting needle.
Many attempts were undertaken to obtain better data. 
The one of the highest quality are reported herein. 
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf020na
_database_code_depnum_ccdc_archive 'CCDC 2153366'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23 Br N2'
_chemical_formula_sum            'C31 H23 Br N2'
_chemical_formula_weight         503.42

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   33.181(7)
_cell_length_b                   22.852(5)
_cell_length_c                   5.966(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4524(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8130
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      72.88

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.814
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_method       /w
_diffrn_reflns_number            22372
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy DW system with HyPix-Arc 150 detector'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         75.441
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4486
_reflns_number_gt                3791
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0578P)²+7.9780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4486
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20850(2) 0.31216(2) 0.35428(6) 0.02352(13) Uani 1 1 d . . . . .
C1 C 0.18793(9) 0.34608(13) 0.6379(5) 0.0188(6) Uani 1 1 d . . . . .
H1 H 0.203555 0.328576 0.764560 0.023 Uiso 1 1 calc R U . . .
C2 C 0.19419(8) 0.41183(13) 0.6430(5) 0.0187(6) Uani 1 1 d . . . . .
C3 C 0.20914(8) 0.43697(14) 0.8367(5) 0.0206(6) Uani 1 1 d . . . . .
H3 H 0.220536 0.413037 0.950445 0.025 Uiso 1 1 calc R U . . .
C4 C 0.20745(9) 0.49767(14) 0.8651(5) 0.0225(7) Uani 1 1 d . . . . .
H4 H 0.219467 0.515067 0.993372 0.027 Uiso 1 1 calc R U . . .
C5 C 0.18835(8) 0.53273(13) 0.7074(5) 0.0207(6) Uani 1 1 d . . . . .
H5 H 0.185390 0.573527 0.733211 0.025 Uiso 1 1 calc R U . . .
C6 C 0.17358(8) 0.50767(13) 0.5111(5) 0.0188(6) Uani 1 1 d . . . . .
N7 N 0.14958(7) 0.54022(11) 0.3556(4) 0.0205(5) Uani 1 1 d . . . . .
C71 C 0.16340(9) 0.59562(13) 0.2780(5) 0.0201(6) Uani 1 1 d . . . . .
C72 C 0.20477(9) 0.60762(14) 0.2739(6) 0.0222(6) Uani 1 1 d . . . . .
H72 H 0.223297 0.578918 0.325368 0.027 Uiso 1 1 calc R U . . .
C73 C 0.21908(10) 0.66094(15) 0.1956(6) 0.0261(7) Uani 1 1 d . . . . .
H73 H 0.247258 0.668326 0.193490 0.031 Uiso 1 1 calc R U . . .
C74 C 0.19244(11) 0.70359(15) 0.1201(6) 0.0289(8) Uani 1 1 d . . . . .
H74 H 0.202198 0.739981 0.065489 0.035 Uiso 1 1 calc R U . . .
C75 C 0.15123(11) 0.69211(14) 0.1259(6) 0.0283(7) Uani 1 1 d . . . . .
H75 H 0.132789 0.721073 0.075630 0.034 Uiso 1 1 calc R U . . .
C76 C 0.13676(9) 0.63900(14) 0.2040(5) 0.0229(7) Uani 1 1 d . . . . .
H76 H 0.108548 0.631990 0.207455 0.027 Uiso 1 1 calc R U . . .
C8 C 0.11340(8) 0.51359(12) 0.2750(5) 0.0180(6) Uani 1 1 d . . . . .
C9 C 0.09830(9) 0.52406(14) 0.0608(6) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.111631 0.550431 -0.037397 0.027 Uiso 1 1 calc R U . . .
C10 C 0.06348(9) 0.49539(14) -0.0070(6) 0.0233(7) Uani 1 1 d . . . . .
H10 H 0.051815 0.505594 -0.147044 0.028 Uiso 1 1 calc R U . . .
C11 C 0.04516(9) 0.45273(13) 0.1205(5) 0.0220(6) Uani 1 1 d . . . . .
H11 H 0.022062 0.432607 0.066534 0.026 Uiso 1 1 calc R U . . .
C12 C 0.06134(8) 0.43969(13) 0.3317(5) 0.0196(6) Uani 1 1 d . . . . .
N13 N 0.04695(7) 0.39181(11) 0.4627(5) 0.0220(6) Uani 1 1 d . . . . .
C131 C 0.00752(9) 0.36915(13) 0.4190(5) 0.0193(6) Uani 1 1 d . . . . .
C132 C 0.00327(10) 0.31102(13) 0.3499(5) 0.0225(7) Uani 1 1 d . . . . .
H132 H 0.026223 0.286481 0.334993 0.027 Uiso 1 1 calc R U . . .
C133 C -0.03522(10) 0.28958(15) 0.3033(6) 0.0268(7) Uani 1 1 d . . . . .
H133 H -0.038543 0.249811 0.260769 0.032 Uiso 1 1 calc R U . . .
C134 C -0.06871(9) 0.32584(15) 0.3185(6) 0.0255(7) Uani 1 1 d . . . . .
H134 H -0.094642 0.311559 0.279086 0.031 Uiso 1 1 calc R U . . .
C135 C -0.06402(9) 0.38294(15) 0.3916(5) 0.0244(7) Uani 1 1 d . . . . .
H135 H -0.086951 0.407570 0.405359 0.029 Uiso 1 1 calc R U . . .
C136 C -0.02597(9) 0.40459(13) 0.4450(6) 0.0226(6) Uani 1 1 d . . . . .
H136 H -0.023034 0.443465 0.498968 0.027 Uiso 1 1 calc R U . . .
C14 C 0.07428(8) 0.35802(12) 0.5915(5) 0.0188(6) Uani 1 1 d . . . . .
C15 C 0.06216(9) 0.33156(13) 0.7905(5) 0.0211(6) Uani 1 1 d . . . . .
H15 H 0.034552 0.331896 0.832688 0.025 Uiso 1 1 calc R U . . .
C16 C 0.09048(9) 0.30468(13) 0.9271(6) 0.0213(6) Uani 1 1 d . . . . .
H16 H 0.081953 0.284502 1.057983 0.026 Uiso 1 1 calc R U . . .
C17 C 0.13138(9) 0.30702(13) 0.8738(5) 0.0208(6) Uani 1 1 d . . . . .
H17 H 0.150794 0.291198 0.973972 0.025 Uiso 1 1 calc R U . . .
C18 C 0.14356(9) 0.33245(13) 0.6750(5) 0.0187(6) Uani 1 1 d . . . . .
C19 C 0.11467(9) 0.35433(12) 0.5273(5) 0.0193(6) Uani 1 1 d . . . . .
H19 H 0.122526 0.366827 0.381899 0.023 Uiso 1 1 calc R U . . .
C20 C 0.17929(8) 0.44801(13) 0.4742(5) 0.0186(6) Uani 1 1 d . . . . .
H20 H 0.172920 0.431773 0.332004 0.022 Uiso 1 1 calc R U . . .
C21 C 0.09330(9) 0.47327(13) 0.4127(5) 0.0194(6) Uani 1 1 d . . . . .
H21 H 0.101610 0.468741 0.564075 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.982(3) . ?
C1 C2 1.517(4) . ?
C1 C18 1.521(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.383(4) . ?
C2 C20 1.393(4) . ?
C3 C4 1.399(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C20 1.394(4) . ?
C6 N7 1.431(4) . ?
N7 C71 1.424(4) . ?
N7 C8 1.429(4) . ?
C71 C76 1.399(4) . ?
C71 C72 1.400(4) . ?
C72 C73 1.389(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.386(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C8 C9 1.393(4) . ?
C8 C21 1.403(4) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 C21 1.395(4) . ?
C12 N13 1.427(4) . ?
N13 C14 1.418(4) . ?
N13 C131 1.431(4) . ?
C131 C136 1.384(4) . ?
C131 C132 1.398(4) . ?
C132 C133 1.396(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.389(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.384(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.393(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C14 C15 1.392(4) . ?
C14 C19 1.396(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C18 109.4(2) . . ?
C2 C1 Br1 110.9(2) . . ?
C18 C1 Br1 112.2(2) . . ?
C2 C1 H1 108.1 . . ?
C18 C1 H1 108.1 . . ?
Br1 C1 H1 108.1 . . ?
C3 C2 C20 119.0(3) . . ?
C3 C2 C1 118.5(3) . . ?
C20 C2 C1 121.6(3) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C20 119.1(3) . . ?
C5 C6 N7 121.8(3) . . ?
C20 C6 N7 118.8(3) . . ?
C71 N7 C8 122.6(2) . . ?
C71 N7 C6 119.6(2) . . ?
C8 N7 C6 117.7(2) . . ?
C76 C71 C72 118.4(3) . . ?
C76 C71 N7 121.9(3) . . ?
C72 C71 N7 119.7(3) . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C72 C73 C74 120.4(3) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C75 118.9(3) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 120.9(3) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C75 C76 C71 120.5(3) . . ?
C75 C76 H76 119.7 . . ?
C71 C76 H76 119.7 . . ?
C9 C8 C21 118.6(3) . . ?
C9 C8 N7 122.5(3) . . ?
C21 C8 N7 118.8(3) . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 122.7(3) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 118.5(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C21 C12 C11 119.1(3) . . ?
C21 C12 N13 119.1(3) . . ?
C11 C12 N13 121.8(3) . . ?
C14 N13 C12 120.0(2) . . ?
C14 N13 C131 119.1(2) . . ?
C12 N13 C131 118.9(2) . . ?
C136 C131 C132 120.5(3) . . ?
C136 C131 N13 120.1(3) . . ?
C132 C131 N13 119.3(3) . . ?
C133 C132 C131 119.0(3) . . ?
C133 C132 H132 120.5 . . ?
C131 C132 H132 120.5 . . ?
C134 C133 C132 120.6(3) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C135 C134 C133 119.5(3) . . ?
C135 C134 H134 120.2 . . ?
C133 C134 H134 120.2 . . ?
C134 C135 C136 120.6(3) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C131 C136 C135 119.6(3) . . ?
C131 C136 H136 120.2 . . ?
C135 C136 H136 120.2 . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 N13 121.0(3) . . ?
C19 C14 N13 119.9(3) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 C1 119.6(3) . . ?
C19 C18 C1 120.0(3) . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C2 C20 C6 121.0(3) . . ?
C2 C20 H20 119.5 . . ?
C6 C20 H20 119.5 . . ?
C12 C21 C8 121.3(3) . . ?
C12 C21 H21 119.3 . . ?
C8 C21 H21 119.3 . . ?

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
C18 C1 C2 C3 100.6(3) . . . . ?
Br1 C1 C2 C3 -135.2(2) . . . . ?
C18 C1 C2 C20 -68.7(4) . . . . ?
Br1 C1 C2 C20 55.6(3) . . . . ?
C20 C2 C3 C4 2.9(4) . . . . ?
C1 C2 C3 C4 -166.7(3) . . . . ?
C2 C3 C4 C5 4.5(4) . . . . ?
C3 C4 C5 C6 -5.1(4) . . . . ?
C4 C5 C6 C20 -1.8(4) . . . . ?
C4 C5 C6 N7 172.5(3) . . . . ?
C5 C6 N7 C71 50.9(4) . . . . ?
C20 C6 N7 C71 -134.8(3) . . . . ?
C5 C6 N7 C8 -132.5(3) . . . . ?
C20 C6 N7 C8 41.8(4) . . . . ?
C8 N7 C71 C76 29.7(5) . . . . ?
C6 N7 C71 C76 -153.9(3) . . . . ?
C8 N7 C71 C72 -150.1(3) . . . . ?
C6 N7 C71 C72 26.3(4) . . . . ?
C76 C71 C72 C73 -0.9(5) . . . . ?
N7 C71 C72 C73 178.9(3) . . . . ?
C71 C72 C73 C74 0.2(5) . . . . ?
C72 C73 C74 C75 0.4(5) . . . . ?
C73 C74 C75 C76 -0.4(5) . . . . ?
C74 C75 C76 C71 -0.3(5) . . . . ?
C72 C71 C76 C75 0.9(5) . . . . ?
N7 C71 C76 C75 -178.9(3) . . . . ?
C71 N7 C8 C9 28.3(4) . . . . ?
C6 N7 C8 C9 -148.1(3) . . . . ?
C71 N7 C8 C21 -154.8(3) . . . . ?
C6 N7 C8 C21 28.8(4) . . . . ?
C21 C8 C9 C10 1.5(4) . . . . ?
N7 C8 C9 C10 178.4(3) . . . . ?
C8 C9 C10 C11 -6.2(5) . . . . ?
C9 C10 C11 C12 2.9(5) . . . . ?
C10 C11 C12 C21 5.0(4) . . . . ?
C10 C11 C12 N13 -172.8(3) . . . . ?
C21 C12 N13 C14 -35.2(4) . . . . ?
C11 C12 N13 C14 142.6(3) . . . . ?
C21 C12 N13 C131 160.7(3) . . . . ?
C11 C12 N13 C131 -21.5(4) . . . . ?
C14 N13 C131 C136 134.3(3) . . . . ?
C12 N13 C131 C136 -61.5(4) . . . . ?
C14 N13 C131 C132 -45.7(4) . . . . ?
C12 N13 C131 C132 118.5(3) . . . . ?
C136 C131 C132 C133 1.3(5) . . . . ?
N13 C131 C132 C133 -178.7(3) . . . . ?
C131 C132 C133 C134 1.9(5) . . . . ?
C132 C133 C134 C135 -3.3(5) . . . . ?
C133 C134 C135 C136 1.4(5) . . . . ?
C132 C131 C136 C135 -3.1(5) . . . . ?
N13 C131 C136 C135 176.9(3) . . . . ?
C134 C135 C136 C131 1.7(5) . . . . ?
C12 N13 C14 C15 149.5(3) . . . . ?
C131 N13 C14 C15 -46.5(4) . . . . ?
C12 N13 C14 C19 -26.0(4) . . . . ?
C131 N13 C14 C19 138.0(3) . . . . ?
C19 C14 C15 C16 3.3(4) . . . . ?
N13 C14 C15 C16 -172.3(3) . . . . ?
C14 C15 C16 C17 4.0(5) . . . . ?
C15 C16 C17 C18 -4.9(5) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C16 C17 C18 C1 167.7(3) . . . . ?
C2 C1 C18 C17 -109.6(3) . . . . ?
Br1 C1 C18 C17 126.8(3) . . . . ?
C2 C1 C18 C19 59.5(4) . . . . ?
Br1 C1 C18 C19 -64.1(3) . . . . ?
C17 C18 C19 C14 8.8(4) . . . . ?
C1 C18 C19 C14 -160.3(3) . . . . ?
C15 C14 C19 C18 -9.7(4) . . . . ?
N13 C14 C19 C18 165.9(3) . . . . ?
C3 C2 C20 C6 -9.8(4) . . . . ?
C1 C2 C20 C6 159.4(3) . . . . ?
C5 C6 C20 C2 9.3(4) . . . . ?
N7 C6 C20 C2 -165.2(3) . . . . ?
C11 C12 C21 C8 -9.8(4) . . . . ?
N13 C12 C21 C8 168.1(3) . . . . ?
C9 C8 C21 C12 6.4(4) . . . . ?
N7 C8 C21 C12 -170.6(3) . . . . ?

_refine_diff_density_max         1.176
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.080



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DP_MF723_MACROB
_database_code_depnum_ccdc_archive 'CCDC 2153362'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H40 B2 N8 O2, 2.3(C4 H8 O),2Br, 4.1(C H4 O), 0.2(C4 H10 O)'
_chemical_formula_sum            'C72.10 H76.80 B2 Br2 N8 O8.60'
_chemical_formula_weight         1374.45

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   27.431(8)
_cell_length_b                   12.568(3)
_cell_length_c                   19.588(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.23(3)
_cell_angle_gamma                90
_cell_volume                     6753(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.5516
_cell_measurement_theta_max      25.3969

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2857
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest Eco Photon II'
_diffrn_measurement_method       /W
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            50611
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.551
_diffrn_reflns_theta_max         25.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6317
_reflns_number_gt                5268
_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       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.1103P)²+36.8394P] 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         6317
_refine_ls_number_parameters     490
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2168
_refine_ls_wR_factor_gt          0.2060
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.62132(2) 0.70910(4) 0.65217(2) 0.0629(2) Uani 1 1 d . . . . .
B1 B 0.60554(18) 0.5988(4) 0.4670(2) 0.0346(10) Uani 1 1 d . . . . .
O1 O 0.62084(12) 0.5496(2) 0.52825(15) 0.0442(7) Uani 1 1 d . . . . .
H1 H 0.633430 0.595323 0.554147 0.066 Uiso 1 1 calc R U . . .
C1 C 0.51157(17) 0.5276(3) 0.4762(2) 0.0421(10) Uani 1 1 d . . . . .
C2 C 0.51574(16) 0.6462(3) 0.4750(2) 0.0389(10) Uani 1 1 d . . . . .
C3 C 0.47677(17) 0.7160(4) 0.4765(3) 0.0465(11) Uani 1 1 d . . . . .
H3 H 0.444274 0.690099 0.478777 0.056 Uiso 1 1 calc R U . . .
C4 C 0.48603(17) 0.8247(4) 0.4746(3) 0.0516(12) Uani 1 1 d . . . . .
H4 H 0.459598 0.873458 0.476187 0.062 Uiso 1 1 calc R U . . .
C5 C 0.53326(17) 0.8628(3) 0.4704(3) 0.0485(12) Uani 1 1 d . . . . .
H5 H 0.539290 0.937206 0.468802 0.058 Uiso 1 1 calc R U . . .
C6 C 0.57174(15) 0.7911(3) 0.4686(2) 0.0368(9) Uani 1 1 d . . . . .
N7 N 0.62049(12) 0.8254(3) 0.46328(19) 0.0369(8) Uani 1 1 d . . . . .
C71 C 0.63082(15) 0.9356(3) 0.4799(3) 0.0410(10) Uani 1 1 d . . . . .
C72 C 0.64127(16) 0.9607(4) 0.5465(3) 0.0461(11) Uani 1 1 d . . . . .
H72 H 0.641891 0.907187 0.580762 0.055 Uiso 1 1 calc R U . . .
C73 C 0.65092(18) 1.0664(4) 0.5628(3) 0.0579(14) Uani 1 1 d . . . . .
H73 H 0.658823 1.085648 0.608462 0.069 Uiso 1 1 calc R U . . .
C74 C 0.64900(16) 1.1427(4) 0.5130(3) 0.0555(14) Uani 1 1 d . . . . .
H74 H 0.655547 1.214651 0.524733 0.067 Uiso 1 1 calc R U . . .
C75 C 0.63783(18) 1.1177(4) 0.4465(4) 0.0604(15) Uani 1 1 d . . . . .
H75 H 0.636353 1.171835 0.412716 0.072 Uiso 1 1 calc R U . . .
C76 C 0.62855(17) 1.0104(4) 0.4289(3) 0.0503(12) Uani 1 1 d . . . . .
H76 H 0.620985 0.990693 0.383235 0.060 Uiso 1 1 calc R U . . .
C8 C 0.65800(15) 0.7617(3) 0.4412(2) 0.0344(9) Uani 1 1 d . . . . .
C9 C 0.70456(16) 0.8011(3) 0.4322(2) 0.0383(9) Uani 1 1 d . . . . .
H9 H 0.711881 0.872996 0.443165 0.046 Uiso 1 1 calc R U . . .
C10 C 0.74053(15) 0.7341(4) 0.4069(2) 0.0397(9) Uani 1 1 d . . . . .
H10 H 0.773046 0.759493 0.403329 0.048 Uiso 1 1 calc R U . . .
C11 C 0.72983(16) 0.6316(3) 0.3868(2) 0.0372(9) Uani 1 1 d . . . . .
H11 H 0.754013 0.587501 0.366822 0.045 Uiso 1 1 calc R U . . .
C12 C 0.68283(15) 0.5946(3) 0.39674(19) 0.0328(8) Uani 1 1 d . . . . .
N13 N 0.66820(13) 0.4945(3) 0.37554(17) 0.0353(8) Uani 1 1 d . . . . .
C131 C 0.70397(16) 0.4273(3) 0.3414(2) 0.0396(9) Uani 1 1 d . . . . .
C132 C 0.72629(17) 0.3477(4) 0.3772(3) 0.0443(10) Uani 1 1 d . . . . .
H132 H 0.719016 0.336507 0.424066 0.053 Uiso 1 1 calc R U . . .
C133 C 0.76028(19) 0.2825(4) 0.3436(3) 0.0537(13) Uani 1 1 d . . . . .
H133 H 0.776017 0.226265 0.367384 0.064 Uiso 1 1 calc R U . . .
C134 C 0.7705(2) 0.3007(4) 0.2765(3) 0.0586(14) Uani 1 1 d . . . . .
H134 H 0.793870 0.257516 0.254017 0.070 Uiso 1 1 calc R U . . .
C135 C 0.7476(2) 0.3797(5) 0.2413(3) 0.0644(15) Uani 1 1 d . . . . .
H135 H 0.754762 0.389884 0.194286 0.077 Uiso 1 1 calc R U . . .
C136 C 0.71397(19) 0.4458(4) 0.2731(2) 0.0523(12) Uani 1 1 d . . . . .
H136 H 0.698367 0.501824 0.248794 0.063 Uiso 1 1 calc R U . . .
C14 C 0.62011(16) 0.4601(3) 0.3746(2) 0.0364(9) Uani 1 1 d . . . . .
C15 C 0.60351(18) 0.3791(4) 0.3306(2) 0.0443(10) Uani 1 1 d . . . . .
H15 H 0.625410 0.344743 0.300339 0.053 Uiso 1 1 calc R U . . .
C16 C 0.55568(18) 0.3508(4) 0.3321(3) 0.0487(11) Uani 1 1 d . . . . .
H16 H 0.543925 0.298890 0.300903 0.058 Uiso 1 1 calc R U . . .
C17 C 0.52359(18) 0.3966(4) 0.3787(3) 0.0473(11) Uani 1 1 d . . . . .
H17 H 0.490449 0.374845 0.380437 0.057 Uiso 1 1 calc R U . . .
C18 C 0.54109(16) 0.4740(3) 0.4219(2) 0.0398(10) Uani 1 1 d . . . . .
N19 N 0.58842(13) 0.5069(3) 0.41792(18) 0.0369(8) Uani 1 1 d . . . . .
C20 C 0.56293(15) 0.6826(3) 0.4708(2) 0.0321(8) Uani 1 1 d . . . . .
N21 N 0.64862(12) 0.6564(3) 0.42837(16) 0.0306(7) Uani 1 1 d . . . . .
O1M O 0.81222(12) 1.1060(2) 0.45477(18) 0.0478(8) Uani 1 1 d . . . . .
H1M H 0.837804 1.069439 0.452438 0.072 Uiso 1 1 calc R U . . .
C1M C 0.7750(2) 1.0461(5) 0.4431(3) 0.0631(15) Uani 1 1 d . . . . .
H1MA H 0.782158 0.998100 0.405006 0.095 Uiso 1 1 calc R U . . .
H1MB H 0.746797 1.090514 0.431392 0.095 Uiso 1 1 calc R U . . .
H1MC H 0.767677 1.004191 0.483971 0.095 Uiso 1 1 calc R U . . .
O2M O 0.6208(2) 1.1079(7) 0.2738(4) 0.082(2) Uani 0.6 1 d D . P A 1
H2M H 0.608810 1.132365 0.237503 0.123 Uiso 0.6 1 calc R U P A 1
C2M C 0.6676(3) 1.0779(7) 0.2626(4) 0.075(2) Uani 0.8 1 d D . P . .
H2MD H 0.633068 1.081971 0.275262 0.112 Uiso 0.2 1 calc R U P A 2
H2ME H 0.684651 1.141109 0.279699 0.112 Uiso 0.2 1 calc R U P A 2
H2MF H 0.682125 1.013987 0.282798 0.112 Uiso 0.2 1 calc R U P A 2
H2MA H 0.668204 1.020566 0.228786 0.112 Uiso 0.6 1 calc R U P A 1
H2MB H 0.682059 1.052736 0.305495 0.112 Uiso 0.6 1 calc R U P A 1
H2MC H 0.686210 1.138845 0.245613 0.112 Uiso 0.6 1 calc R U P A 1
O2M1 O 0.6715(9) 1.073(3) 0.1931(6) 0.106(9) Uani 0.2 1 d D . P A 2
H2M1 H 0.699521 1.052281 0.182624 0.159 Uiso 0.2 1 calc R U P A 2
O2T O 0.62269(17) 0.6496(4) 0.2677(2) 0.0777(12) Uani 1 1 d . . . . .
C4T C 0.5965(3) 0.7431(7) 0.2726(4) 0.087(2) Uani 1 1 d . . . . .
H4TC H 0.617120 0.802162 0.289618 0.104 Uiso 0.5 1 calc R U P B 2
H4TD H 0.567907 0.734806 0.302774 0.104 Uiso 0.5 1 calc R U P B 2
H4TA H 0.607941 0.796658 0.239253 0.104 Uiso 0.5 1 calc R U P C 1
H4TB H 0.598363 0.773386 0.319196 0.104 Uiso 0.5 1 calc R U P C 1
C3M C 0.4806(10) 1.073(3) 0.3486(12) 0.083(12) Uani 0.25 1 d D . P D 3
H3MA H 0.496339 1.014012 0.324725 0.125 Uiso 0.25 1 calc R U P D 3
H3MB H 0.450638 1.048095 0.370301 0.125 Uiso 0.25 1 calc R U P D 3
H3MC H 0.502820 1.101363 0.383509 0.125 Uiso 0.25 1 calc R U P D 3
O1T O 0.500000 1.1658(10) 0.250000 0.106(6) Uani 0.5 2 d S T P E 1
O3M O 0.4692(7) 1.1543(15) 0.3014(7) 0.072(5) Uani 0.25 1 d D . P D 3
H3M H 0.442320 1.140774 0.282636 0.109 Uiso 0.25 1 calc R U P D 3
C5T C 0.5494(8) 0.708(3) 0.257(2) 0.203(17) Uani 0.5 1 d . . P F 1
H5TA H 0.530985 0.766184 0.235202 0.244 Uiso 0.5 1 calc R U P F 1
H5TB H 0.532539 0.688627 0.299931 0.244 Uiso 0.5 1 calc R U P F 1
C6T C 0.5491(7) 0.618(2) 0.2130(14) 0.125(7) Uani 0.5 1 d . . P F 1
H6TC H 0.535715 0.635880 0.167354 0.150 Uiso 0.5 1 calc R U P F 1
H6TD H 0.530755 0.557750 0.232613 0.150 Uiso 0.5 1 calc R U P F 1
C7T C 0.6026(5) 0.5964(8) 0.2105(6) 0.136(4) Uani 1 1 d . . . . .
H7TE H 0.609037 0.519028 0.213284 0.163 Uiso 0.5 1 calc R U P F 1
H7TF H 0.616813 0.624140 0.167665 0.163 Uiso 0.5 1 calc R U P F 1
H7TG H 0.630016 0.563411 0.185491 0.163 Uiso 0.5 1 calc R U P F 2
H7TH H 0.582218 0.537584 0.228076 0.163 Uiso 0.5 1 calc R U P F 2
C8T C 0.5800(9) 0.641(3) 0.1721(9) 0.162(14) Uani 0.5 1 d . . P F 2
H8TA H 0.546225 0.613947 0.170382 0.194 Uiso 0.5 1 calc R U P F 2
H8TB H 0.594491 0.637159 0.125991 0.194 Uiso 0.5 1 calc R U P F 2
C9T C 0.5817(9) 0.760(2) 0.2010(11) 0.149(10) Uani 0.5 1 d . . P F 2
H9TA H 0.605799 0.804005 0.176229 0.178 Uiso 0.5 1 calc R U P F 2
H9TB H 0.549269 0.794627 0.198033 0.178 Uiso 0.5 1 calc R U P F 2
C1T C 0.4961(6) 1.0937(13) 0.3198(14) 0.102(7) Uani 0.5 1 d . . P E 1
H1TA H 0.503480 1.137428 0.360593 0.122 Uiso 0.2 1 calc R U P E 1
H1TB H 0.462951 1.063620 0.324551 0.122 Uiso 0.2 1 calc R U P E 1
H1TX H 0.526857 1.093933 0.346470 0.122 Uiso 0.3 1 d R U P E 2
H1TY H 0.468737 1.116313 0.349180 0.122 Uiso 0.3 1 d R U P E 2
C2T C 0.5291(11) 1.016(4) 0.313(2) 0.098(15) Uani 0.2 1 d . . P E 1
H2TC H 0.512037 0.947134 0.310972 0.148 Uiso 0.2 1 d R U P E 1
H2TD H 0.549997 1.017544 0.353742 0.148 Uiso 0.2 1 d R U P E 1
H2TE H 0.549217 1.024174 0.272152 0.148 Uiso 0.2 1 d R U P E 1
C3T C 0.4876(16) 0.9933(16) 0.2876(14) 0.123(14) Uani 0.3 1 d . . P G 2
H3TA H 0.452093 0.981486 0.282855 0.148 Uiso 0.3 1 d R U P G 2
H3TB H 0.501373 0.935336 0.315985 0.148 Uiso 0.3 1 d R U P G 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
B1 O1 1.412(6) . ?
B1 N19 1.573(6) . ?
B1 C20 1.575(6) . ?
B1 N21 1.581(5) . ?
O1 H1 0.8400 . ?
C1 C1 1.325(9) 5_666 ?
C1 C2 1.496(6) . ?
C1 C18 1.499(6) . ?
C2 C20 1.376(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C20 1.385(5) . ?
C6 N7 1.410(5) . ?
N7 C8 1.375(5) . ?
N7 C71 1.450(5) . ?
C71 C76 1.372(7) . ?
C71 C72 1.373(7) . ?
C72 C73 1.392(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.368(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.415(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C8 N21 1.371(5) . ?
C8 C9 1.382(6) . ?
C9 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 N21 1.368(5) . ?
C12 N13 1.385(5) . ?
N13 C14 1.388(6) . ?
N13 C131 1.458(5) . ?
C131 C132 1.365(6) . ?
C131 C136 1.388(7) . ?
C132 C133 1.407(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.363(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.361(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.391(7) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C14 N19 1.352(5) . ?
C14 C15 1.408(6) . ?
C15 C16 1.360(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(6) . ?
C17 H17 0.9500 . ?
C18 N19 1.365(6) . ?
O1M C1M 1.288(7) . ?
O1M H1M 0.8400 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O2M C2M 1.355(7) . ?
O2M H2M 0.8400 . ?
C2M O2M1 1.367(10) . ?
C2M H2MD 0.9800 . ?
C2M H2ME 0.9800 . ?
C2M H2MF 0.9800 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
O2M1 H2M1 0.8400 . ?
O2T C4T 1.380(9) . ?
O2T C7T 1.414(10) . ?
C4T C5T 1.40(2) . ?
C4T C9T 1.475(19) . ?
C4T H4TC 0.9900 . ?
C4T H4TD 0.9900 . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C3M O3M 1.409(10) . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
O1T C1T 1.64(3) . ?
O1T C1T 1.64(3) 2_655 ?
O3M H3M 0.8400 . ?
C5T C6T 1.42(4) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C6T C7T 1.49(2) . ?
C6T H6TC 0.9900 . ?
C6T H6TD 0.9900 . ?
C7T C8T 1.12(2) . ?
C7T H7TE 0.9900 . ?
C7T H7TF 0.9900 . ?
C7T H7TG 0.9900 . ?
C7T H7TH 0.9900 . ?
C8T C9T 1.60(4) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C1T C2T 1.34(5) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C2T H2TC 0.9801 . ?
C2T H2TD 0.9801 . ?
C2T H2TE 0.9802 . ?
C3T C3T 1.63(7) 2_655 ?
C3T H3TA 0.9899 . ?
C3T H3TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 N19 106.5(3) . . ?
O1 B1 C20 118.1(3) . . ?
N19 B1 C20 107.5(4) . . ?
O1 B1 N21 112.8(4) . . ?
N19 B1 N21 105.4(3) . . ?
C20 B1 N21 105.8(3) . . ?
B1 O1 H1 109.5 . . ?
C1 C1 C2 124.7(5) 5_666 . ?
C1 C1 C18 121.7(5) 5_666 . ?
C2 C1 C18 113.3(4) . . ?
C20 C2 C3 121.2(4) . . ?
C20 C2 C1 113.9(4) . . ?
C3 C2 C1 124.9(4) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C20 C6 C5 120.4(4) . . ?
C20 C6 N7 118.0(4) . . ?
C5 C6 N7 121.6(4) . . ?
C8 N7 C6 123.8(3) . . ?
C8 N7 C71 118.7(3) . . ?
C6 N7 C71 117.4(3) . . ?
C76 C71 C72 122.9(4) . . ?
C76 C71 N7 118.9(4) . . ?
C72 C71 N7 118.2(4) . . ?
C71 C72 C73 118.5(5) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C74 C73 C72 119.9(6) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 121.6(5) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C76 119.2(5) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C71 C76 C75 117.9(5) . . ?
C71 C76 H76 121.1 . . ?
C75 C76 H76 121.1 . . ?
N21 C8 N7 118.7(3) . . ?
N21 C8 C9 119.7(4) . . ?
N7 C8 C9 121.6(4) . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
N21 C12 C11 120.9(4) . . ?
N21 C12 N13 116.9(3) . . ?
C11 C12 N13 122.1(4) . . ?
C12 N13 C14 124.1(3) . . ?
C12 N13 C131 118.0(3) . . ?
C14 N13 C131 117.0(3) . . ?
C132 C131 C136 121.9(4) . . ?
C132 C131 N13 119.4(4) . . ?
C136 C131 N13 118.7(4) . . ?
C131 C132 C133 118.8(5) . . ?
C131 C132 H132 120.6 . . ?
C133 C132 H132 120.6 . . ?
C134 C133 C132 119.5(5) . . ?
C134 C133 H133 120.2 . . ?
C132 C133 H133 120.2 . . ?
C135 C134 C133 121.0(5) . . ?
C135 C134 H134 119.5 . . ?
C133 C134 H134 119.5 . . ?
C134 C135 C136 120.9(5) . . ?
C134 C135 H135 119.5 . . ?
C136 C135 H135 119.5 . . ?
C131 C136 C135 117.8(5) . . ?
C131 C136 H136 121.1 . . ?
C135 C136 H136 121.1 . . ?
N19 C14 N13 118.0(4) . . ?
N19 C14 C15 119.4(4) . . ?
N13 C14 C15 122.6(4) . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N19 C18 C17 120.6(4) . . ?
N19 C18 C1 114.9(4) . . ?
C17 C18 C1 124.5(4) . . ?
C14 N19 C18 121.2(4) . . ?
C14 N19 B1 120.8(4) . . ?
C18 N19 B1 118.0(3) . . ?
C2 C20 C6 119.6(4) . . ?
C2 C20 B1 118.6(4) . . ?
C6 C20 B1 121.8(4) . . ?
C12 N21 C8 120.2(3) . . ?
C12 N21 B1 118.2(3) . . ?
C8 N21 B1 119.6(3) . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M1 C2M H2MD 109.5 . . ?
O2M1 C2M H2ME 109.5 . . ?
H2MD C2M H2ME 109.5 . . ?
O2M1 C2M H2MF 109.5 . . ?
H2MD C2M H2MF 109.5 . . ?
H2ME C2M H2MF 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C2M O2M1 H2M1 109.5 . . ?
C4T O2T C7T 104.9(6) . . ?
O2T C4T C5T 101.1(14) . . ?
O2T C4T C9T 101.5(13) . . ?
O2T C4T H4TC 111.5 . . ?
C9T C4T H4TC 111.5 . . ?
O2T C4T H4TD 111.5 . . ?
C9T C4T H4TD 111.5 . . ?
H4TC C4T H4TD 109.3 . . ?
O2T C4T H4TA 111.5 . . ?
C5T C4T H4TA 111.5 . . ?
O2T C4T H4TB 111.5 . . ?
C5T C4T H4TB 111.5 . . ?
H4TA C4T H4TB 109.4 . . ?
O3M C3M H3MA 109.5 . . ?
O3M C3M H3MB 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
O3M C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C1T O1T C1T 113.1(15) . 2_655 ?
C3M O3M H3M 109.5 . . ?
C4T C5T C6T 113(2) . . ?
C4T C5T H5TA 109.0 . . ?
C6T C5T H5TA 109.0 . . ?
C4T C5T H5TB 109.0 . . ?
C6T C5T H5TB 109.0 . . ?
H5TA C5T H5TB 107.8 . . ?
C5T C6T C7T 99.3(15) . . ?
C5T C6T H6TC 111.9 . . ?
C7T C6T H6TC 111.9 . . ?
C5T C6T H6TD 111.9 . . ?
C7T C6T H6TD 111.9 . . ?
H6TC C6T H6TD 109.6 . . ?
C8T C7T O2T 120(2) . . ?
O2T C7T C6T 105.5(14) . . ?
O2T C7T H7TE 110.6 . . ?
C6T C7T H7TE 110.6 . . ?
O2T C7T H7TF 110.6 . . ?
C6T C7T H7TF 110.6 . . ?
H7TE C7T H7TF 108.8 . . ?
C8T C7T H7TG 107.3 . . ?
O2T C7T H7TG 107.3 . . ?
C8T C7T H7TH 107.3 . . ?
O2T C7T H7TH 107.3 . . ?
H7TG C7T H7TH 106.9 . . ?
C7T C8T C9T 103(2) . . ?
C7T C8T H8TA 111.2 . . ?
C9T C8T H8TA 111.2 . . ?
C7T C8T H8TB 111.2 . . ?
C9T C8T H8TB 111.2 . . ?
H8TA C8T H8TB 109.2 . . ?
C4T C9T C8T 102.0(14) . . ?
C4T C9T H9TA 111.4 . . ?
C8T C9T H9TA 111.4 . . ?
C4T C9T H9TB 111.4 . . ?
C8T C9T H9TB 111.4 . . ?
H9TA C9T H9TB 109.2 . . ?
C2T C1T O1T 106(2) . . ?
C2T C1T H1TA 110.5 . . ?
O1T C1T H1TA 110.5 . . ?
C2T C1T H1TB 110.5 . . ?
O1T C1T H1TB 110.5 . . ?
H1TA C1T H1TB 108.7 . . ?
C1T C2T H2TC 108.9 . . ?
C1T C2T H2TD 107.0 . . ?
H2TC C2T H2TD 109.5 . . ?
C1T C2T H2TE 112.4 . . ?
H2TC C2T H2TE 109.5 . . ?
H2TD C2T H2TE 109.5 . . ?
C3T C3T H3TA 109.2 2_655 . ?
C3T C3T H3TB 110.4 2_655 . ?
H3TA C3T H3TB 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C20 125.7(7) 5_666 . . . ?
C18 C1 C2 C20 -47.8(6) . . . . ?
C1 C1 C2 C3 -55.5(9) 5_666 . . . ?
C18 C1 C2 C3 130.9(5) . . . . ?
C20 C2 C3 C4 -0.9(8) . . . . ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 C20 0.2(8) . . . . ?
C4 C5 C6 N7 178.9(5) . . . . ?
C20 C6 N7 C8 18.9(6) . . . . ?
C5 C6 N7 C8 -159.9(5) . . . . ?
C20 C6 N7 C71 -163.3(4) . . . . ?
C5 C6 N7 C71 17.9(7) . . . . ?
C8 N7 C71 C76 87.8(5) . . . . ?
C6 N7 C71 C76 -90.1(5) . . . . ?
C8 N7 C71 C72 -93.9(5) . . . . ?
C6 N7 C71 C72 88.3(5) . . . . ?
C76 C71 C72 C73 -1.3(7) . . . . ?
N7 C71 C72 C73 -179.6(4) . . . . ?
C71 C72 C73 C74 1.1(7) . . . . ?
C72 C73 C74 C75 -0.2(7) . . . . ?
C73 C74 C75 C76 -0.6(7) . . . . ?
C72 C71 C76 C75 0.5(7) . . . . ?
N7 C71 C76 C75 178.8(4) . . . . ?
C74 C75 C76 C71 0.5(7) . . . . ?
C6 N7 C8 N21 -5.0(6) . . . . ?
C71 N7 C8 N21 177.3(4) . . . . ?
C6 N7 C8 C9 175.3(4) . . . . ?
C71 N7 C8 C9 -2.4(6) . . . . ?
N21 C8 C9 C10 3.2(6) . . . . ?
N7 C8 C9 C10 -177.1(4) . . . . ?
C8 C9 C10 C11 4.0(7) . . . . ?
C9 C10 C11 C12 -4.1(6) . . . . ?
C10 C11 C12 N21 -3.0(6) . . . . ?
C10 C11 C12 N13 177.1(4) . . . . ?
N21 C12 N13 C14 10.6(6) . . . . ?
C11 C12 N13 C14 -169.6(4) . . . . ?
N21 C12 N13 C131 179.7(3) . . . . ?
C11 C12 N13 C131 -0.4(6) . . . . ?
C12 N13 C131 C132 101.5(5) . . . . ?
C14 N13 C131 C132 -88.6(5) . . . . ?
C12 N13 C131 C136 -79.1(5) . . . . ?
C14 N13 C131 C136 90.9(5) . . . . ?
C136 C131 C132 C133 -0.2(7) . . . . ?
N13 C131 C132 C133 179.2(4) . . . . ?
C131 C132 C133 C134 0.6(7) . . . . ?
C132 C133 C134 C135 -1.2(8) . . . . ?
C133 C134 C135 C136 1.4(9) . . . . ?
C132 C131 C136 C135 0.5(8) . . . . ?
N13 C131 C136 C135 -179.0(5) . . . . ?
C134 C135 C136 C131 -1.0(9) . . . . ?
C12 N13 C14 N19 -25.2(6) . . . . ?
C131 N13 C14 N19 165.5(4) . . . . ?
C12 N13 C14 C15 154.9(4) . . . . ?
C131 N13 C14 C15 -14.4(6) . . . . ?
N19 C14 C15 C16 0.9(7) . . . . ?
N13 C14 C15 C16 -179.2(4) . . . . ?
C14 C15 C16 C17 -3.3(8) . . . . ?
C15 C16 C17 C18 2.0(8) . . . . ?
C16 C17 C18 N19 1.8(7) . . . . ?
C16 C17 C18 C1 -177.7(5) . . . . ?
C1 C1 C18 N19 -124.4(6) 5_666 . . . ?
C2 C1 C18 N19 49.4(6) . . . . ?
C1 C1 C18 C17 55.1(9) 5_666 . . . ?
C2 C1 C18 C17 -131.1(5) . . . . ?
N13 C14 N19 C18 -177.0(4) . . . . ?
C15 C14 N19 C18 2.9(6) . . . . ?
N13 C14 N19 B1 1.0(6) . . . . ?
C15 C14 N19 B1 -179.1(4) . . . . ?
C17 C18 N19 C14 -4.3(6) . . . . ?
C1 C18 N19 C14 175.3(4) . . . . ?
C17 C18 N19 B1 177.7(4) . . . . ?
C1 C18 N19 B1 -2.8(5) . . . . ?
O1 B1 N19 C14 -90.5(4) . . . . ?
C20 B1 N19 C14 142.0(4) . . . . ?
N21 B1 N19 C14 29.5(5) . . . . ?
O1 B1 N19 C18 87.6(4) . . . . ?
C20 B1 N19 C18 -39.9(5) . . . . ?
N21 B1 N19 C18 -152.4(4) . . . . ?
C3 C2 C20 C6 0.6(7) . . . . ?
C1 C2 C20 C6 179.4(4) . . . . ?
C3 C2 C20 B1 -178.1(4) . . . . ?
C1 C2 C20 B1 0.7(6) . . . . ?
C5 C6 C20 C2 -0.2(7) . . . . ?
N7 C6 C20 C2 -179.0(4) . . . . ?
C5 C6 C20 B1 178.4(4) . . . . ?
N7 C6 C20 B1 -0.4(6) . . . . ?
O1 B1 C20 C2 -79.2(5) . . . . ?
N19 B1 C20 C2 41.2(5) . . . . ?
N21 B1 C20 C2 153.4(4) . . . . ?
O1 B1 C20 C6 102.2(5) . . . . ?
N19 B1 C20 C6 -137.5(4) . . . . ?
N21 B1 C20 C6 -25.2(5) . . . . ?
C11 C12 N21 C8 10.2(6) . . . . ?
N13 C12 N21 C8 -169.9(3) . . . . ?
C11 C12 N21 B1 -153.4(4) . . . . ?
N13 C12 N21 B1 26.5(5) . . . . ?
N7 C8 N21 C12 170.1(4) . . . . ?
C9 C8 N21 C12 -10.2(6) . . . . ?
N7 C8 N21 B1 -26.6(5) . . . . ?
C9 C8 N21 B1 153.1(4) . . . . ?
O1 B1 N21 C12 72.2(5) . . . . ?
N19 B1 N21 C12 -43.6(5) . . . . ?
C20 B1 N21 C12 -157.3(3) . . . . ?
O1 B1 N21 C8 -91.5(4) . . . . ?
N19 B1 N21 C8 152.7(3) . . . . ?
C20 B1 N21 C8 39.0(5) . . . . ?
C7T O2T C4T C5T 40(2) . . . . ?
C7T O2T C4T C9T -27.4(13) . . . . ?
O2T C4T C5T C6T -29(3) . . . . ?
C4T C5T C6T C7T 6(4) . . . . ?
C4T O2T C7T C8T 18(2) . . . . ?
C4T O2T C7T C6T -37.6(14) . . . . ?
C5T C6T C7T O2T 18(3) . . . . ?
O2T C7T C8T C9T 2(3) . . . . ?
O2T C4T C9T C8T 27.8(19) . . . . ?
C7T C8T C9T C4T -19(3) . . . . ?
C1T O1T C1T C2T 44(2) 2_655 . . . ?

_refine_diff_density_max         1.545
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.098



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MF015_CU_100KA
_database_code_depnum_ccdc_archive 'CCDC 2153367'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Department of Chemistry, University of Wroclaw
Poland
;
_audit_update_record             
;
2022-05-14 deposited with the CCDC.	2022-05-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_MF015_CU_100KA      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: the quality of crystal affected the measurement what resulted in data quality
;
_vrf_PLAT213_MF015_CU_100KA      
;
PROBLEM: Atom C44B            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: the quality of crystal affected the measurement what resulted in data quality
;
_vrf_PLAT220_MF015_CU_100KA      
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: the quality of crystal affected the measurement what resulted in data quality
;
_vrf_PLAT230_MF015_CU_100KA      
;
PROBLEM: Hirshfeld Test Diff for    C44A     --C45A     .        7.8 s.u.
RESPONSE: the quality of crystal affected the measurement what resulted in data quality
;
_vrf_PLAT234_MF015_CU_100KA      
;
PROBLEM: Large Hirshfeld Difference C43B     --C44B     .       0.28 Ang.
RESPONSE: the quality of crystal affected the measurement what resulted in data quality
;
_vrf_PLAT234_MF015_CU_100KA_2    
;
PROBLEM: Large Hirshfeld Difference C44B     --C45B     .       0.28 Ang.
RESPONSE: the quality of crystal affected the measurement what resulted in data quality
;
_vrf_PLAT234_MF015_CU_100KA_3    
;
PROBLEM: Large Hirshfeld Difference C1Q      --C4Q      .       0.26 Ang.
RESPONSE: the quality of crystal affected the measurement what resulted in data quality
;
# Added during the CSD deposition process: Saturday 14 May 2022 08:05 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'Br4 Zn, 2(O4 Cl), C116 H72 B4 N16 O2, 0.45(H2 O), 0.583(C H4 O), 3.5(C7 H8)'
_chemical_formula_sum            'C141.09 H103.24 B4 Br4 Cl2 N16 O11.03 Zn'
_chemical_formula_weight         2698.36

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn -1.5491 0.6778 '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                   16.853(4)
_cell_length_b                   17.842(3)
_cell_length_c                   22.270(5)
_cell_angle_alpha                73.04(2)
_cell_angle_beta                 79.04(2)
_cell_angle_gamma                82.640(10)
_cell_volume                     6269(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20725
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      72.20

_exptl_crystal_description       PLATE
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             2748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    2.712
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.437
_oxdiff_exptl_absorpt_empirical_full_max 1.731
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy DW system with HyPix-Arc 150 detector'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       ω
_diffrn_reflns_number            84401
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         74.027
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             24149
_reflns_number_gt                15559
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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         24149
_refine_ls_number_parameters     1648
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1345
_refine_ls_wR_factor_ref         0.3852
_refine_ls_wR_factor_gt          0.3566
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_restrained_S_all      1.331
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.88223(6) 0.65906(6) 0.40070(6) 0.0572(3) Uani 1 1 d . . . . .
Br2 Br 0.72307(7) 0.82647(6) 0.32219(6) 0.0678(4) Uani 1 1 d . . . . .
Br3 Br 0.85628(8) 0.85538(7) 0.44352(7) 0.0757(4) Uani 1 1 d . . . . .
Br4 Br 0.67620(8) 0.72148(9) 0.50300(8) 0.0960(5) Uani 1 1 d . . . . .
Zn1 Zn 0.78630(7) 0.76533(6) 0.41626(6) 0.0427(3) Uani 1 1 d . . . . .
Cl1 Cl 0.17549(13) 0.42614(14) 0.16386(13) 0.0537(6) Uani 1 1 d D . . . .
O13 O 0.1043(4) 0.4804(5) 0.1680(4) 0.079(2) Uani 1 1 d D . . . .
O14 O 0.2031(5) 0.4004(5) 0.2210(4) 0.091(3) Uani 1 1 d D . . . .
O16 O 0.2391(4) 0.4661(5) 0.1170(4) 0.070(2) Uani 1 1 d D . . . .
O4 O 0.1573(6) 0.3643(5) 0.1417(5) 0.093(3) Uani 1 1 d D . . . .
Cl9 Cl 0.5077(7) 0.8355(4) -0.0077(3) 0.115(4) Uani 0.5 1 d . . P A 2
O1 O 0.3477(3) 0.7177(3) 0.2834(2) 0.0262(10) Uani 1 1 d . . . . .
O2 O 0.6368(3) 0.4567(3) 0.2160(2) 0.0237(10) Uani 1 1 d . . . . .
N11 N 0.3844(4) 0.7280(3) 0.3800(3) 0.0280(13) Uani 1 1 d . . . . .
N12 N 0.6297(4) 0.3664(3) 0.3221(3) 0.0276(13) Uani 1 1 d . . . . .
N13 N 0.2765(3) 0.7345(3) 0.1933(3) 0.0270(13) Uani 1 1 d . . . . .
N14 N 0.6704(3) 0.5158(3) 0.1018(3) 0.0253(12) Uani 1 1 d . . . . .
N21 N 0.3439(3) 0.6006(3) 0.3697(3) 0.0261(12) Uani 1 1 d . . . . .
N22 N 0.6631(3) 0.5075(3) 0.2973(3) 0.0274(13) Uani 1 1 d . . . . .
N23 N 0.4238(4) 0.7639(3) 0.1806(3) 0.0280(13) Uani 1 1 d . . . . .
N24 N 0.5328(3) 0.4674(3) 0.1557(3) 0.0266(13) Uani 1 1 d . . . . .
N31 N 0.2038(3) 0.5843(4) 0.3808(3) 0.0317(14) Uani 1 1 d . . . . .
N32 N 0.7938(3) 0.5422(3) 0.2457(3) 0.0316(14) Uani 1 1 d . . . . .
N33 N 0.4504(4) 0.8837(3) 0.1935(3) 0.0316(14) Uani 1 1 d . . . . .
N34 N 0.5143(4) 0.3332(3) 0.1787(3) 0.0328(14) Uani 1 1 d . . . . .
N41 N 0.2812(4) 0.8246(4) 0.4010(3) 0.0362(15) Uani 1 1 d . . . . .
N42 N 0.7372(4) 0.2732(3) 0.3010(3) 0.0366(15) Uani 1 1 d . . . . .
N43 N 0.1749(4) 0.8330(3) 0.2075(3) 0.0326(14) Uani 1 1 d . . . . .
N44 N 0.7739(4) 0.4241(4) 0.0751(3) 0.0345(15) Uani 1 1 d . . . . .
C11 C 0.4193(5) 0.8301(5) 0.4178(4) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.406472 0.880214 0.425671 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6141(5) 0.2298(4) 0.3718(4) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.632091 0.176243 0.375302 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1456(5) 0.7258(5) 0.1732(4) 0.0380(18) Uani 1 1 d . . . . .
H13 H 0.090058 0.744464 0.175292 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7812(5) 0.5601(5) 0.0206(4) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.832533 0.549607 -0.002931 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4933(5) 0.7929(5) 0.4233(4) 0.0408(19) Uani 1 1 d . . . . .
H21 H 0.530471 0.814554 0.439534 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5430(5) 0.2492(4) 0.4057(4) 0.0373(18) Uani 1 1 d . . . . .
H22 H 0.512158 0.208559 0.434263 0.045 Uiso 1 1 calc R U . . .
C23 C 0.1725(5) 0.6610(5) 0.1529(4) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.135804 0.635300 0.139580 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7453(5) 0.6353(5) 0.0093(4) 0.0393(19) Uani 1 1 d . . . . .
H24 H 0.770982 0.676612 -0.023053 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5172(5) 0.7225(4) 0.4057(3) 0.0310(16) Uani 1 1 d . . . . .
H31 H 0.568964 0.695525 0.410746 0.037 Uiso 1 1 calc R U . . .
C31A C 0.1419(4) 0.5353(5) 0.3809(4) 0.0357(18) Uani 1 1 d . . . . .
C31B C 0.8452(4) 0.6069(4) 0.2118(4) 0.0335(17) Uani 1 1 d . . . . .
C31C C 0.5109(5) 0.9356(4) 0.1949(5) 0.048(2) Uani 1 1 d . . . . .
C31D C 0.4583(5) 0.2720(4) 0.2017(4) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.5136(5) 0.3281(4) 0.3998(4) 0.0312(16) Uani 1 1 d . . . . .
H32 H 0.465411 0.341090 0.425963 0.037 Uiso 1 1 calc R U . . .
C32A C 0.1174(5) 0.5425(6) 0.3245(4) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.138799 0.580184 0.286885 0.056 Uiso 1 1 calc R U . . .
C32B C 0.8937(5) 0.6300(5) 0.2466(5) 0.044(2) Uani 1 1 d . . . . .
H32B H 0.898103 0.602148 0.289416 0.053 Uiso 1 1 calc R U . . .
C32C C 0.5491(7) 0.9816(6) 0.1329(7) 0.074(3) Uani 1 1 d . . . . .
H32C H 0.534292 0.978529 0.094655 0.089 Uiso 1 1 calc R U . . .
C32D C 0.4076(5) 0.2626(5) 0.1629(5) 0.050(2) Uani 1 1 d . . . . .
H32D H 0.409298 0.295849 0.120807 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2532(4) 0.6317(4) 0.1515(4) 0.0325(16) Uani 1 1 d . . . . .
H33 H 0.272130 0.587271 0.135979 0.039 Uiso 1 1 calc R U . . .
C33A C 0.0597(6) 0.4928(7) 0.3232(5) 0.062(3) Uani 1 1 d . . . . .
H33A H 0.042159 0.496925 0.284167 0.075 Uiso 1 1 calc R U . . .
C33B C 0.9355(5) 0.6973(6) 0.2141(6) 0.058(3) Uani 1 1 d . . . . .
H33B H 0.967996 0.716926 0.235732 0.069 Uiso 1 1 calc R U . . .
C33C C 0.6071(8) 1.0294(7) 0.1319(8) 0.094(5) Uani 1 1 d . . . . .
H33C H 0.636975 1.058081 0.093168 0.112 Uiso 1 1 calc R U . . .
C33D C 0.3551(7) 0.2050(7) 0.1859(6) 0.075(4) Uani 1 1 d . . . . .
H33D H 0.318584 0.199197 0.160259 0.090 Uiso 1 1 calc R U . . .
C34 C 0.6708(5) 0.6512(4) 0.0454(4) 0.0339(17) Uani 1 1 d . . . . .
H34 H 0.644782 0.702819 0.036853 0.041 Uiso 1 1 calc R U . . .
C34A C 0.0285(5) 0.4387(6) 0.3773(5) 0.057(3) Uani 1 1 d . . . . .
H34A H -0.009355 0.404227 0.375923 0.069 Uiso 1 1 calc R U . . .
C34B C 0.9301(6) 0.7351(6) 0.1517(6) 0.059(3) Uani 1 1 d . . . . .
H34B H 0.959453 0.780182 0.131017 0.071 Uiso 1 1 calc R U . . .
C34C C 0.6194(9) 1.0334(7) 0.1897(8) 0.083(4) Uani 1 1 d . . . . .
H34C H 0.655460 1.070880 0.188323 0.100 Uiso 1 1 calc R U . . .
C34D C 0.3548(7) 0.1567(6) 0.2444(7) 0.074(4) Uani 1 1 d . . . . .
H34D H 0.317376 0.117228 0.258929 0.089 Uiso 1 1 calc R U . . .
C35A C 0.0529(6) 0.4351(6) 0.4336(5) 0.063(3) Uani 1 1 d . . . . .
H35A H 0.029157 0.399806 0.471769 0.076 Uiso 1 1 calc R U . . .
C35B C 0.8835(6) 0.7096(5) 0.1180(5) 0.051(2) Uani 1 1 d . . . . .
H35B H 0.880508 0.735695 0.074613 0.061 Uiso 1 1 calc R U . . .
C35C C 0.5887(8) 0.9931(8) 0.2468(7) 0.079(4) Uani 1 1 d . . . . .
H35C H 0.603728 0.998618 0.284189 0.095 Uiso 1 1 calc R U . B 1
C35D C 0.4051(9) 0.1608(7) 0.2845(7) 0.087(4) Uani 1 1 d . . . . .
H35D H 0.403604 0.125670 0.325971 0.105 Uiso 1 1 calc R U . . .
C36A C 0.1126(6) 0.4826(5) 0.4363(4) 0.050(2) Uani 1 1 d . . . . .
H36A H 0.131304 0.478054 0.474929 0.060 Uiso 1 1 calc R U . . .
C36B C 0.8404(5) 0.6430(5) 0.1508(5) 0.042(2) Uani 1 1 d . . . . .
H36B H 0.807572 0.623516 0.129348 0.050 Uiso 1 1 calc R U . . .
C36D C 0.4611(7) 0.2225(6) 0.2597(6) 0.066(3) Uani 1 1 d . . . . .
H36D H 0.499323 0.227526 0.284328 0.080 Uiso 1 1 calc R U . . .
C41 C 0.3803(5) 0.4492(4) 0.3591(4) 0.0323(17) Uani 1 1 d . . . . .
H41 H 0.392414 0.397698 0.354086 0.039 Uiso 1 1 calc R U . . .
C41A C 0.2603(5) 0.9002(5) 0.4128(4) 0.046(2) Uani 1 1 d . . . . .
C41B C 0.7631(5) 0.1904(5) 0.3044(5) 0.052(2) Uani 1 1 d . . . . .
C41C C 0.0894(5) 0.8617(4) 0.2078(4) 0.0384(19) Uani 1 1 d . . . . .
C41D C 0.8568(4) 0.4090(5) 0.0472(4) 0.0360(18) Uani 1 1 d . . . . .
C42 C 0.6238(4) 0.6591(4) 0.3080(3) 0.0262(14) Uani 1 1 d . . . . .
H42 H 0.610981 0.711413 0.311087 0.031 Uiso 1 1 calc R U . . .
C42A C 0.2449(6) 0.9628(5) 0.3624(5) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.250348 0.956218 0.320979 0.069 Uiso 1 1 calc R U . . .
C42B C 0.8005(8) 0.1456(6) 0.3536(6) 0.081(4) Uani 1 1 d . . . . .
H42B H 0.809050 0.166914 0.386108 0.097 Uiso 1 1 calc R U . . .
C42C C 0.0646(5) 0.9075(5) 0.1509(5) 0.050(2) Uani 1 1 d . . . . .
H42C H 0.102405 0.919808 0.112555 0.060 Uiso 1 1 calc R U . . .
C42D C 0.8768(5) 0.4097(6) -0.0152(5) 0.049(2) Uani 1 1 d . . . . .
H42D H 0.836375 0.420944 -0.041757 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5877(5) 0.7294(4) 0.1476(4) 0.0319(16) Uani 1 1 d . . . . .
H43 H 0.644047 0.718188 0.134984 0.038 Uiso 1 1 calc R U . . .
C43A C 0.2211(7) 1.0366(6) 0.3730(7) 0.073(4) Uani 1 1 d . . . . .
H43A H 0.206730 1.078864 0.338572 0.088 Uiso 1 1 calc R U . . .
C43B C 0.8257(10) 0.0684(7) 0.3551(10) 0.145(10) Uani 1 1 d . . . . .
H43B H 0.852583 0.036414 0.388587 0.174 Uiso 1 1 calc R U . . .
C43C C -0.0175(6) 0.9348(6) 0.1517(6) 0.060(3) Uani 1 1 d . . . . .
H43C H -0.036279 0.967172 0.114262 0.072 Uiso 1 1 calc R U . . .
C43D C 0.9573(5) 0.3938(6) -0.0393(5) 0.059(3) Uani 1 1 d . . . . .
H43D H 0.972248 0.392868 -0.082421 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3685(4) 0.4977(4) 0.2004(3) 0.0279(15) Uani 1 1 d . . . . .
H44 H 0.312880 0.507281 0.216419 0.034 Uiso 1 1 calc R U . . .
C44A C 0.2179(7) 1.0499(6) 0.4277(7) 0.073(4) Uani 1 1 d . . . . .
H44A H 0.201238 1.100642 0.433291 0.088 Uiso 1 1 calc R U . . .
C44B C 0.8128(9) 0.0388(7) 0.3107(12) 0.125(8) Uani 1 1 d . . . . .
H44B H 0.823606 -0.016001 0.315589 0.150 Uiso 1 1 calc R U . . .
C44C C -0.0692(6) 0.9139(6) 0.2075(7) 0.065(3) Uani 1 1 d . . . . .
H44C H -0.125114 0.930346 0.207453 0.077 Uiso 1 1 calc R U . . .
C44D C 1.0151(5) 0.3795(6) -0.0012(5) 0.057(3) Uani 1 1 d . . . . .
H44D H 1.069815 0.367248 -0.018027 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4192(4) 0.5617(4) 0.1757(3) 0.0254(14) Uani 1 1 d . . . . .
C45A C 0.2377(9) 0.9926(9) 0.4742(9) 0.108(6) Uani 1 1 d . . . . .
H45A H 0.239651 1.003057 0.513370 0.129 Uiso 1 1 calc R U . . .
C45B C 0.7824(8) 0.0882(11) 0.2545(12) 0.149(10) Uani 1 1 d . . . . .
H45B H 0.780524 0.068498 0.219567 0.178 Uiso 1 1 calc R U . . .
C45C C -0.0458(6) 0.8709(6) 0.2629(6) 0.061(3) Uani 1 1 d . . . . .
H45C H -0.084509 0.858645 0.300685 0.074 Uiso 1 1 calc R U . . .
C45D C 0.9962(6) 0.3823(6) 0.0614(5) 0.060(3) Uani 1 1 d . . . . .
H45D H 1.037126 0.374866 0.087089 0.072 Uiso 1 1 calc R U . . .
C46A C 0.2572(7) 0.9126(6) 0.4694(5) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.267418 0.870547 0.505341 0.080 Uiso 1 1 calc R U . . .
C46B C 0.7562(7) 0.1655(7) 0.2534(8) 0.088(5) Uani 1 1 d . . . . .
H46B H 0.734100 0.200034 0.218227 0.106 Uiso 1 1 calc R U . . .
C46C C 0.0371(5) 0.8442(5) 0.2642(5) 0.047(2) Uani 1 1 d . . . . .
H46C H 0.055521 0.815359 0.302754 0.057 Uiso 1 1 calc R U . . .
C46D C 0.9145(5) 0.3966(5) 0.0855(4) 0.046(2) Uani 1 1 d . . . . .
H46D H 0.899096 0.397731 0.128546 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3031(5) 0.4769(4) 0.3690(4) 0.0330(16) Uani 1 1 d . . . . .
H51 H 0.261139 0.444414 0.372068 0.040 Uiso 1 1 calc R U . . .
C52 C 0.6997(4) 0.6381(4) 0.2813(4) 0.0306(16) Uani 1 1 d . . . . .
H52 H 0.739128 0.675747 0.266447 0.037 Uiso 1 1 calc R U . . .
C53 C 0.5625(4) 0.7945(4) 0.1651(4) 0.0324(16) Uani 1 1 d . . . . .
H53 H 0.600800 0.827006 0.168825 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3990(4) 0.4238(4) 0.2011(4) 0.0309(16) Uani 1 1 d . . . . .
H54 H 0.364594 0.381835 0.217243 0.037 Uiso 1 1 calc R U . . .
C61 C 0.0962(5) 0.6805(5) 0.4118(4) 0.042(2) Uani 1 1 d . . . . .
H61 H 0.055559 0.645902 0.416546 0.051 Uiso 1 1 calc R U . . .
C62 C 0.9086(5) 0.4438(5) 0.2354(4) 0.0377(18) Uani 1 1 d . . . . .
H62 H 0.945773 0.483534 0.221100 0.045 Uiso 1 1 calc R U . . .
C63 C 0.3453(5) 0.9926(5) 0.1904(5) 0.045(2) Uani 1 1 d . . . . .
H63 H 0.384961 1.028488 0.184508 0.054 Uiso 1 1 calc R U . . .
C64 C 0.6152(5) 0.2444(5) 0.1330(5) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.577331 0.205814 0.142399 0.057 Uiso 1 1 calc R U . . .
C71 C 0.0766(5) 0.7529(6) 0.4247(4) 0.048(2) Uani 1 1 d . . . . .
H71 H 0.021176 0.769647 0.435000 0.058 Uiso 1 1 calc R U . . .
C72 C 0.9345(5) 0.3638(5) 0.2444(4) 0.0398(19) Uani 1 1 d . . . . .
H72 H 0.990874 0.348879 0.236794 0.048 Uiso 1 1 calc R U . . .
C73 C 0.2662(6) 1.0187(5) 0.1898(5) 0.049(2) Uani 1 1 d . . . . .
H73 H 0.251063 1.073247 0.183561 0.058 Uiso 1 1 calc R U . . .
C74 C 0.6919(5) 0.2329(5) 0.1019(5) 0.054(3) Uani 1 1 d . . . . .
H74 H 0.707407 0.184300 0.091901 0.065 Uiso 1 1 calc R U . . .
C81 C 0.1353(5) 0.8011(5) 0.4229(4) 0.046(2) Uani 1 1 d . . . . .
H81 H 0.120982 0.847848 0.435995 0.055 Uiso 1 1 calc R U . . .
C82 C 0.8800(5) 0.3057(5) 0.2640(4) 0.0390(18) Uani 1 1 d . . . . .
H82 H 0.898645 0.251948 0.269847 0.047 Uiso 1 1 calc R U . . .
C83 C 0.2068(6) 0.9679(4) 0.1980(4) 0.044(2) Uani 1 1 d . . . . .
H83 H 0.151690 0.986855 0.196807 0.053 Uiso 1 1 calc R U . . .
C84 C 0.7475(5) 0.2880(5) 0.0846(5) 0.051(2) Uani 1 1 d . . . . .
H84 H 0.799933 0.278947 0.061978 0.062 Uiso 1 1 calc R U . . .
C91 C 0.2171(5) 0.7799(5) 0.4011(4) 0.0376(18) Uani 1 1 d . . . . .
C92 C 0.7962(5) 0.3285(4) 0.2751(4) 0.0332(16) Uani 1 1 d . . . . .
C93 C 0.2317(5) 0.8855(4) 0.2084(4) 0.0377(18) Uani 1 1 d . . . . .
C94 C 0.7240(5) 0.3588(5) 0.1015(4) 0.039(2) Uani 1 1 d . . . . .
C101 C 0.2381(4) 0.7119(4) 0.3815(3) 0.0301(15) Uani 1 1 d . . . . .
C102 C 0.7683(4) 0.4070(4) 0.2637(3) 0.0302(16) Uani 1 1 d . . . . .
C103 C 0.3091(4) 0.8584(4) 0.2124(4) 0.0310(16) Uani 1 1 d . . . . .
C104 C 0.6502(4) 0.3714(4) 0.1372(4) 0.0316(16) Uani 1 1 d . . . . .
C111 C 0.1781(5) 0.6602(5) 0.3916(4) 0.0375(18) Uani 1 1 d . . . . .
C112 C 0.8250(4) 0.4617(4) 0.2486(4) 0.0328(17) Uani 1 1 d . . . . .
C113 C 0.3679(5) 0.9126(4) 0.1998(4) 0.0344(17) Uani 1 1 d . . . . .
C121 C 0.3597(5) 0.7933(5) 0.3999(4) 0.0368(18) Uani 1 1 d . . . . .
C122 C 0.6614(5) 0.2907(4) 0.3310(4) 0.0350(17) Uani 1 1 d . . . . .
C123 C 0.1999(4) 0.7651(4) 0.1909(4) 0.0316(16) Uani 1 1 d . . . . .
C124 C 0.7421(5) 0.4989(4) 0.0668(4) 0.0330(16) Uani 1 1 d . . . . .
C131 C 0.4613(4) 0.6946(4) 0.3808(3) 0.0277(15) Uani 1 1 d . . . . .
C132 C 0.5560(4) 0.3849(4) 0.3557(3) 0.0286(15) Uani 1 1 d . . . . .
C133 C 0.3054(4) 0.6679(4) 0.1728(3) 0.0257(14) Uani 1 1 d . . . . .
C134 C 0.6358(4) 0.5910(4) 0.0937(3) 0.0294(15) Uani 1 1 d . . . . .
C141 C 0.4818(4) 0.6240(4) 0.3575(3) 0.0267(14) Uani 1 1 d . . . . .
C142 C 0.5290(4) 0.4695(4) 0.3438(3) 0.0276(15) Uani 1 1 d . . . . .
C143 C 0.3905(4) 0.6414(4) 0.1722(3) 0.0276(15) Uani 1 1 d . . . . .
C144 C 0.5580(4) 0.6028(4) 0.1325(3) 0.0276(15) Uani 1 1 d . . . . .
C151 C 0.4222(4) 0.5730(4) 0.3618(3) 0.0267(14) Uani 1 1 d . . . . .
C152 C 0.5862(4) 0.5273(4) 0.3245(3) 0.0257(14) Uani 1 1 d . . . . .
C153 C 0.4497(4) 0.6944(4) 0.1662(3) 0.0265(14) Uani 1 1 d . . . . .
C154 C 0.5015(4) 0.5438(4) 0.1538(3) 0.0280(15) Uani 1 1 d . . . . .
C161 C 0.2829(5) 0.5541(4) 0.3751(3) 0.0325(16) Uani 1 1 d . . . . .
C162 C 0.7207(4) 0.5608(4) 0.2754(4) 0.0313(16) Uani 1 1 d . . . . .
C163 C 0.4784(5) 0.8157(4) 0.1783(4) 0.0323(17) Uani 1 1 d . . . . .
C164 C 0.4834(5) 0.4081(4) 0.1774(4) 0.0325(16) Uani 1 1 d . . . . .
C171 C 0.4464(4) 0.4960(4) 0.3556(3) 0.0261(14) Uani 1 1 d . . . . .
C172 C 0.5624(4) 0.6038(4) 0.3317(3) 0.0239(14) Uani 1 1 d . . . . .
C173 C 0.5316(4) 0.6755(4) 0.1474(3) 0.0267(14) Uani 1 1 d . . . . .
C174 C 0.5936(5) 0.3145(5) 0.1506(4) 0.0382(19) Uani 1 1 d . . . . .
B11 B 0.3258(5) 0.6953(5) 0.3482(4) 0.0286(17) Uani 1 1 d . . . . .
B12 B 0.6745(5) 0.4332(5) 0.2691(4) 0.0286(17) Uani 1 1 d . . . . .
B13 B 0.3367(5) 0.7680(5) 0.2238(4) 0.0295(17) Uani 1 1 d . . . . .
B14 B 0.6263(5) 0.4492(5) 0.1579(4) 0.0250(16) Uani 1 1 d . . . . .
C36C C 0.5288(7) 0.9383(6) 0.2488(7) 0.072(3) Uani 1 1 d . . . C 1
H36C H 0.504136 0.905885 0.288119 0.087 Uiso 1 1 calc R U . C 1
O1W O 0.7380(18) 0.8291(17) 0.1815(15) 0.068(8) Uiso 0.25 1 d . . P . .
H1WA H 0.725256 0.856579 0.146029 0.102 Uiso 0.25 1 d R U P . .
H1WB H 0.697686 0.804669 0.204009 0.102 Uiso 0.25 1 d R U P . .
O15 O 0.2893(16) 0.3171(15) 0.3372(13) 0.057(6) Uiso 0.25 1 d D . P . .
H15 H 0.267175 0.292183 0.318951 0.086 Uiso 0.25 1 calc R U P . .
C1 C 0.338(3) 0.263(2) 0.3802(19) 0.071(12) Uiso 0.25 1 d D . P . .
H1A H 0.367452 0.222789 0.359897 0.106 Uiso 0.25 1 calc R U P . .
H1B H 0.303477 0.236781 0.419391 0.106 Uiso 0.25 1 calc R U P . .
H1C H 0.377664 0.291193 0.390369 0.106 Uiso 0.25 1 calc R U P . .
C1Q C 0.4350(13) 0.5526(13) 0.0113(7) 0.109(6) Uani 1 1 d . . . D -1
H1Q H 0.391462 0.589507 0.019515 0.130 Uiso 0.5 1 calc R U P D -1
C2Q C 0.5181(17) 0.5771(16) -0.0149(8) 0.165(13) Uani 1 1 d . . . . .
H2Q H 0.529129 0.630749 -0.025602 0.198 Uiso 1 1 calc R U . D .
C3Q C 0.4237(13) 0.4778(13) 0.0229(8) 0.113(8) Uani 1 1 d . . . . .
H3Q H 0.370003 0.462233 0.038121 0.136 Uiso 1 1 calc R U . D .
C4Q C 0.391(2) 0.6009(14) 0.0178(12) 0.085(10) Uani 0.5 1 d . . P E -2
H4QA H 0.339154 0.579931 0.037100 0.127 Uiso 0.5 1 d R U P E -2
H4QB H 0.385734 0.637282 -0.022910 0.127 Uiso 0.5 1 d R U P E -2
H4QC H 0.406934 0.627482 0.044670 0.127 Uiso 0.5 1 d R U P E -2
C02O C 0.6370(7) 0.5106(6) 0.4749(4) 0.055(2) Uani 1 1 d . . . . .
H02O H 0.598305 0.550302 0.485436 0.065 Uiso 1 1 calc R U . . .
C03C C 0.7731(6) 0.4696(6) 0.4409(5) 0.056(3) Uani 1 1 d . . . . .
H03C H 0.828073 0.481490 0.426968 0.067 Uiso 1 1 calc R U . . .
C03I C 0.7148(7) 0.5260(6) 0.4557(5) 0.056(2) Uani 1 1 d . . . . .
H03I H 0.730168 0.576679 0.452115 0.067 Uiso 1 1 calc R U . . .
C030 C 0.6694(6) 0.3817(6) 0.4651(4) 0.055(2) Uani 1 1 d . . . . .
H030 H 0.652601 0.331781 0.467887 0.066 Uiso 1 1 calc R U . . .
C034 C 0.7507(6) 0.3948(5) 0.4465(5) 0.054(2) Uani 1 1 d . . . . .
C035 C 0.6120(6) 0.4388(6) 0.4798(4) 0.053(2) Uani 1 1 d . . . . .
H035 H 0.556505 0.428516 0.492902 0.064 Uiso 1 1 calc R U . . .
C036 C 0.8129(6) 0.3326(6) 0.4300(5) 0.063(3) Uani 1 1 d . . . . .
H03A H 0.786155 0.285411 0.433870 0.094 Uiso 1 1 calc R U . . .
H03B H 0.852637 0.319734 0.459078 0.094 Uiso 1 1 calc R U . . .
H03D H 0.840531 0.352243 0.386162 0.094 Uiso 1 1 calc R U . . .
C3Y C 0.7764(13) 0.8849(14) -0.0010(10) 0.143(14) Uiso 0.5 1 d G . P F 1
H3Y H 0.725778 0.897941 0.022263 0.171 Uiso 0.5 1 calc R U P F 1
C2Y C 0.7798(11) 0.8401(11) -0.0432(9) 0.070(6) Uiso 0.5 1 d G . P F 1
H2Y H 0.731512 0.822489 -0.048776 0.084 Uiso 0.5 1 calc R U P F 1
C1Y C 0.8539(14) 0.8210(12) -0.0773(9) 0.151(15) Uiso 0.5 1 d G . P F 1
C6Y C 0.9246(11) 0.8467(16) -0.0692(13) 0.156(16) Uiso 0.5 1 d G . P F 1
H6Y H 0.975184 0.833603 -0.092445 0.188 Uiso 0.5 1 calc R U P F 1
C5Y C 0.9212(14) 0.8915(15) -0.0270(14) 0.137(13) Uiso 0.5 1 d G . P F 1
H5Y H 0.969451 0.909055 -0.021406 0.165 Uiso 0.5 1 calc R U P F 1
C4Y C 0.8471(18) 0.9106(14) 0.0071(12) 0.164(17) Uiso 0.5 1 d G . P F 1
H4Y H 0.844749 0.941225 0.035949 0.196 Uiso 0.5 1 calc R U P F 1
C7Y C 0.8177(14) 0.7779(12) -0.1183(10) 0.064(5) Uiso 0.5 1 d . . P F 1
H7YA H 0.852674 0.783593 -0.159613 0.095 Uiso 0.5 1 calc R U P F 1
H7YB H 0.763114 0.801577 -0.124691 0.095 Uiso 0.5 1 calc R U P F 1
H7YC H 0.815007 0.721967 -0.095677 0.095 Uiso 0.5 1 calc R U P F 1
C4P C 0.3332(11) 0.9204(10) 0.0519(7) 0.095(9) Uani 0.5 1 d G U P G 1
H4P H 0.290720 0.955765 0.064681 0.114 Uiso 0.5 1 calc R U P G 1
C3P C 0.4132(13) 0.9394(8) 0.0401(9) 0.063(6) Uani 0.5 1 d G U P G 1
H3P H 0.425430 0.987637 0.044854 0.076 Uiso 0.5 1 calc R U P G 1
C2P C 0.4753(10) 0.8876(13) 0.0214(12) 0.138(5) Uani 0.5 1 d G U P G 1
C1P C 0.4574(15) 0.8170(11) 0.0145(11) 0.115(4) Uani 0.5 1 d G U P G 1
H1P H 0.499904 0.781640 0.001713 0.138 Uiso 0.5 1 calc R U P G 1
C6P C 0.3774(17) 0.7981(8) 0.0263(8) 0.103(10) Uani 0.5 1 d G U P G 1
H6P H 0.365194 0.749766 0.021540 0.123 Uiso 0.5 1 calc R U P G 1
C5P C 0.3153(12) 0.8498(12) 0.0450(8) 0.097(9) Uani 0.5 1 d G U P G 1
H5P H 0.260602 0.836827 0.053024 0.116 Uiso 0.5 1 calc R U P G 1
C7P C 0.561(3) 0.910(3) -0.001(3) 0.19(2) Uiso 0.5 1 d . . P G 1
H7PA H 0.598834 0.864810 0.014192 0.287 Uiso 0.5 1 calc R U P G 1
H7PB H 0.569525 0.953379 0.015369 0.287 Uiso 0.5 1 calc R U P G 1
H7PC H 0.571749 0.927028 -0.047776 0.287 Uiso 0.5 1 calc R U P G 1
C4Z C 0.0518(17) 0.1888(13) 0.3748(9) 0.16(2) Uiso 0.5 1 d DG . P H 1
H4Z H 0.049047 0.211922 0.408573 0.192 Uiso 0.5 1 calc R U P H 1
C3Z C 0.0189(15) 0.1174(13) 0.3863(8) 0.099(10) Uiso 0.5 1 d DG . P H 1
C2Z C 0.0229(14) 0.0835(11) 0.3368(10) 0.137(13) Uiso 0.5 1 d G . P H 1
H2Z H 0.000480 0.034690 0.344664 0.165 Uiso 0.5 1 calc R U P H 1
C1Z C 0.0597(14) 0.1211(11) 0.2759(9) 0.121(11) Uiso 0.5 1 d G . P H 1
H1Z H 0.062466 0.097924 0.242062 0.145 Uiso 0.5 1 calc R U P H 1
C6Z C 0.0926(12) 0.1925(11) 0.2644(8) 0.073(6) Uiso 0.5 1 d G . P H 1
H6Z H 0.117743 0.218158 0.222714 0.088 Uiso 0.5 1 calc R U P H 1
C5Z C 0.0886(15) 0.2263(10) 0.3138(10) 0.134(13) Uiso 0.5 1 d G . P H 1
H5Z H 0.111034 0.275158 0.305969 0.161 Uiso 0.5 1 calc R U P H 1
C7Z C -0.003(3) 0.066(2) 0.4496(9) 0.24(3) Uiso 0.5 1 d D . P H 1
H7ZA H 0.001574 0.092933 0.481258 0.357 Uiso 0.5 1 calc R U P H 1
H7ZB H 0.033110 0.017892 0.455316 0.357 Uiso 0.5 1 calc R U P H 1
H7ZC H -0.059242 0.052694 0.455186 0.357 Uiso 0.5 1 calc R U P H 1
Cl2 Cl 0.0851(6) 0.8660(4) -0.0163(4) 0.116(3) Uani 0.5 1 d D . P I 2
O5 O 0.0009(9) 0.852(2) -0.0105(18) 0.109(13) Uiso 0.25 1 d D . P I 2
O6 O 0.1237(12) 0.8115(10) 0.0282(8) 0.117(7) Uiso 0.5 1 d D . P I 2
O7 O 0.108(3) 0.9403(12) -0.0138(19) 0.16(2) Uiso 0.25 1 d D . P I 2
O8 O 0.1176(19) 0.8708(19) -0.0810(7) 0.096(11) Uiso 0.25 1 d D . P I 2
O9 O 0.4671(19) 0.8732(18) -0.0603(16) 0.169(11) Uiso 0.5 1 d . . P A 2
O10 O 0.4858(19) 0.7692(18) 0.0175(15) 0.158(10) Uiso 0.5 1 d . . P A 2
O11 O 0.4789(17) 0.8940(16) 0.0297(16) 0.138(5) Uani 0.5 1 d . . P A 2
O12 O 0.6123(16) 0.8377(15) -0.0164(13) 0.138(5) Uani 0.5 1 d . . P A 2
O27 O 0.026(3) 0.161(3) 0.378(2) 0.131(12) Uiso 0.3333 1 d . . P J 2
H27 H 0.046128 0.199808 0.381479 0.197 Uiso 0.3333 1 calc R U P J 2
C28 C 0.048(3) 0.156(3) 0.315(2) 0.109(15) Uiso 0.3333 1 d . . P J 2
H28A H 0.059214 0.208303 0.286200 0.164 Uiso 0.3333 1 calc R U P J 2
H28B H 0.003584 0.136482 0.302352 0.164 Uiso 0.3333 1 calc R U P J 2
H28C H 0.096645 0.120040 0.311768 0.164 Uiso 0.3333 1 calc R U P J 2
C1X C 0.5417(15) -0.0057(13) 0.4751(11) 0.104(7) Uani 0.5 1 d D U P K -1
C2X C 0.5389(17) -0.0396(16) 0.5398(12) 0.120(6) Uani 0.5 1 d D U P K -1
H2X H 0.582185 -0.075438 0.555022 0.144 Uiso 0.5 1 calc R U P K -1
C3X C 0.4732(19) -0.0215(18) 0.5825(11) 0.144(10) Uani 0.5 1 d D U P K -1
H3X H 0.470887 -0.046163 0.626741 0.173 Uiso 0.5 1 calc R U P K -1
C4X C 0.4107(19) 0.0324(15) 0.5609(13) 0.115(8) Uani 0.5 1 d D U P K -1
H4X H 0.367078 0.046679 0.590411 0.138 Uiso 0.5 1 calc R U P K -1
C5X C 0.4123(17) 0.0654(14) 0.4961(14) 0.129(9) Uani 0.5 1 d D U P K -1
H5X H 0.369080 0.101198 0.480828 0.154 Uiso 0.5 1 calc R U P K -1
C6X C 0.4775(18) 0.0457(18) 0.4539(13) 0.120(6) Uani 0.5 1 d D U P K -1
H6X H 0.478195 0.067807 0.409455 0.144 Uiso 0.5 1 calc R U P K -1
C7X C 0.6141(19) -0.024(3) 0.4280(15) 0.158(16) Uani 0.5 1 d D U P K -1
H7XA H 0.657754 -0.052222 0.451045 0.237 Uiso 0.5 1 calc R U P K -1
H7XB H 0.632955 0.025788 0.398685 0.237 Uiso 0.5 1 calc R U P K -1
H7XC H 0.598291 -0.055705 0.403963 0.237 Uiso 0.5 1 calc R U P K -1
O17 O 0.155(3) 0.893(3) -0.013(3) 0.129(16) Uiso 0.25 1 d . . P L 3
O3 O 0.046(3) 0.823(3) -0.052(3) 0.138(17) Uiso 0.25 1 d . . P M 3
O18 O 0.055(2) 0.9250(18) 0.0008(15) 0.069(8) Uiso 0.25 1 d . . P L 3
O3W O 0.268(3) 0.901(3) 0.033(3) 0.095(15) Uiso 0.2 1 d . . P N 6
H3WA H 0.258420 0.861996 0.078112 0.143 Uiso 0.2 1 d R U P N 6
H3WB H 0.274130 0.905126 -0.006498 0.143 Uiso 0.2 1 d R U P N 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.3904(15) . ?
Br2 Zn1 2.4357(19) . ?
Br3 Zn1 2.3806(16) . ?
Br4 Zn1 2.4319(18) . ?
Cl1 O14 1.370(10) . ?
Cl1 O4 1.421(7) . ?
Cl1 O16 1.443(8) . ?
Cl1 O13 1.448(8) . ?
Cl9 O10 1.22(3) . ?
Cl9 O9 1.42(3) . ?
Cl9 O11 1.50(3) . ?
Cl9 O12 1.74(3) . ?
O1 B11 1.370(9) . ?
O1 B13 1.399(10) . ?
O2 B12 1.380(10) . ?
O2 B14 1.385(8) . ?
N11 C121 1.354(9) . ?
N11 C131 1.358(9) . ?
N11 B11 1.571(9) . ?
N12 C122 1.359(9) . ?
N12 C132 1.379(9) . ?
N12 B12 1.565(10) . ?
N13 C123 1.340(9) . ?
N13 C133 1.394(8) . ?
N13 B13 1.582(9) . ?
N14 C124 1.358(9) . ?
N14 C134 1.368(9) . ?
N14 B14 1.592(9) . ?
N21 C151 1.345(9) . ?
N21 C161 1.368(9) . ?
N21 B11 1.622(10) . ?
N22 C162 1.368(9) . ?
N22 C152 1.372(8) . ?
N22 B12 1.601(8) . ?
N23 C153 1.368(8) . ?
N23 C163 1.369(8) . ?
N23 B13 1.601(10) . ?
N24 C164 1.349(9) . ?
N24 C154 1.390(9) . ?
N24 B14 1.575(9) . ?
N31 C161 1.370(10) . ?
N31 C31A 1.442(9) . ?
N31 C111 1.443(10) . ?
N32 C162 1.334(9) . ?
N32 C112 1.451(9) . ?
N32 C31B 1.467(9) . ?
N33 C163 1.359(9) . ?
N33 C113 1.415(10) . ?
N33 C31C 1.471(8) . ?
N34 C164 1.364(9) . ?
N34 C174 1.407(9) . ?
N34 C31D 1.449(9) . ?
N41 C121 1.368(10) . ?
N41 C91 1.422(10) . ?
N41 C41A 1.437(9) . ?
N42 C122 1.369(10) . ?
N42 C92 1.412(10) . ?
N42 C41B 1.470(9) . ?
N43 C123 1.362(9) . ?
N43 C93 1.428(9) . ?
N43 C41C 1.466(10) . ?
N44 C124 1.347(10) . ?
N44 C94 1.440(9) . ?
N44 C41D 1.442(9) . ?
C11 C21 1.346(12) . ?
C11 C121 1.440(10) . ?
C11 H11 0.9500 . ?
C12 C22 1.351(11) . ?
C12 C122 1.418(11) . ?
C12 H12 0.9500 . ?
C13 C23 1.357(10) . ?
C13 C123 1.395(9) . ?
C13 H13 0.9500 . ?
C14 C24 1.372(12) . ?
C14 C124 1.398(11) . ?
C14 H14 0.9500 . ?
C21 C31 1.411(10) . ?
C21 H21 0.9500 . ?
C22 C32 1.408(10) . ?
C22 H22 0.9500 . ?
C23 C33 1.391(11) . ?
C23 H23 0.9500 . ?
C24 C34 1.400(11) . ?
C24 H24 0.9500 . ?
C31 C131 1.387(9) . ?
C31 H31 0.9500 . ?
C31A C32A 1.362(12) . ?
C31A C36A 1.364(11) . ?
C31B C36B 1.335(12) . ?
C31B C32B 1.398(10) . ?
C31C C36C 1.307(14) . ?
C31C C32C 1.460(16) . ?
C31D C36D 1.341(14) . ?
C31D C32D 1.380(12) . ?
C32 C132 1.357(10) . ?
C32 H32 0.9500 . ?
C32A C33A 1.407(12) . ?
C32A H32A 0.9500 . ?
C32B C33B 1.407(12) . ?
C32B H32B 0.9500 . ?
C32C C33C 1.369(14) . ?
C32C H32C 0.9500 . ?
C32D C33D 1.361(13) . ?
C32D H32D 0.9500 . ?
C33 C133 1.378(9) . ?
C33 H33 0.9500 . ?
C33A C34A 1.368(15) . ?
C33A H33A 0.9500 . ?
C33B C34B 1.371(16) . ?
C33B H33B 0.9500 . ?
C33C C34C 1.37(2) . ?
C33C H33C 0.9500 . ?
C33D C34D 1.335(18) . ?
C33D H33D 0.9500 . ?
C34 C134 1.381(10) . ?
C34 H34 0.9500 . ?
C34A C35A 1.376(15) . ?
C34A H34A 0.9500 . ?
C34B C35B 1.380(14) . ?
C34B H34B 0.9500 . ?
C34C C35C 1.308(18) . ?
C34C H34C 0.9500 . ?
C34D C35D 1.365(18) . ?
C34D H34D 0.9500 . ?
C35A C36A 1.415(11) . ?
C35A H35A 0.9500 . ?
C35B C36B 1.409(11) . ?
C35B H35B 0.9500 . ?
C35C C36C 1.479(15) . ?
C35C H35C 0.9500 . ?
C35D C36D 1.456(14) . ?
C35D H35D 0.9500 . ?
C36A H36A 0.9500 . ?
C36B H36B 0.9500 . ?
C36D H36D 0.9500 . ?
C41 C51 1.332(11) . ?
C41 C171 1.453(9) . ?
C41 H41 0.9500 . ?
C41A C46A 1.331(13) . ?
C41A C42A 1.371(14) . ?
C41B C42B 1.364(17) . ?
C41B C46B 1.363(16) . ?
C41C C46C 1.369(12) . ?
C41C C42C 1.398(13) . ?
C41D C42D 1.364(11) . ?
C41D C46D 1.368(12) . ?
C42 C52 1.359(10) . ?
C42 C172 1.440(9) . ?
C42 H42 0.9500 . ?
C42A C43A 1.400(13) . ?
C42A H42A 0.9500 . ?
C42B C43B 1.381(15) . ?
C42B H42B 0.9500 . ?
C42C C43C 1.405(12) . ?
C42C H42C 0.9500 . ?
C42D C43D 1.386(11) . ?
C42D H42D 0.9500 . ?
C43 C53 1.326(10) . ?
C43 C173 1.434(9) . ?
C43 H43 0.9500 . ?
C43A C44A 1.297(18) . ?
C43A H43A 0.9500 . ?
C43B C44B 1.31(3) . ?
C43B H43B 0.9500 . ?
C43C C44C 1.357(16) . ?
C43C H43C 0.9500 . ?
C43D C44D 1.363(14) . ?
C43D H43D 0.9500 . ?
C44 C54 1.349(10) . ?
C44 C45 1.429(9) . ?
C44 H44 0.9500 . ?
C44A C45A 1.29(2) . ?
C44A H44A 0.9500 . ?
C44B C45B 1.45(3) . ?
C44B H44B 0.9500 . ?
C44C C45C 1.350(16) . ?
C44C H44C 0.9500 . ?
C44D C45D 1.385(14) . ?
C44D H44D 0.9500 . ?
C45 C154 1.407(10) . ?
C45 C143 1.428(9) . ?
C45A C46A 1.455(14) . ?
C45A H45A 0.9500 . ?
C45B C46B 1.388(17) . ?
C45B H45B 0.9500 . ?
C45C C46C 1.420(14) . ?
C45C H45C 0.9500 . ?
C45D C46D 1.398(12) . ?
C45D H45D 0.9500 . ?
C46A H46A 0.9500 . ?
C46B H46B 0.9500 . ?
C46C H46C 0.9500 . ?
C46D H46D 0.9500 . ?
C51 C161 1.416(10) . ?
C51 H51 0.9500 . ?
C52 C162 1.417(9) . ?
C52 H52 0.9500 . ?
C53 C163 1.417(11) . ?
C53 H53 0.9500 . ?
C54 C164 1.442(10) . ?
C54 H54 0.9500 . ?
C61 C71 1.389(12) . ?
C61 C111 1.403(11) . ?
C61 H61 0.9500 . ?
C62 C112 1.397(10) . ?
C62 C72 1.407(11) . ?
C62 H62 0.9500 . ?
C63 C73 1.356(12) . ?
C63 C113 1.394(10) . ?
C63 H63 0.9500 . ?
C64 C74 1.367(12) . ?
C64 C174 1.403(10) . ?
C64 H64 0.9500 . ?
C71 C81 1.380(12) . ?
C71 H71 0.9500 . ?
C72 C82 1.390(11) . ?
C72 H72 0.9500 . ?
C73 C83 1.386(11) . ?
C73 H73 0.9500 . ?
C74 C84 1.367(11) . ?
C74 H74 0.9500 . ?
C81 C91 1.413(11) . ?
C81 H81 0.9500 . ?
C82 C92 1.414(11) . ?
C82 H82 0.9500 . ?
C83 C93 1.439(10) . ?
C83 H83 0.9500 . ?
C84 C94 1.410(10) . ?
C84 H84 0.9500 . ?
C91 C101 1.388(10) . ?
C92 C102 1.385(10) . ?
C93 C103 1.342(11) . ?
C94 C104 1.373(10) . ?
C101 C111 1.398(10) . ?
C101 B11 1.557(11) . ?
C102 C112 1.380(10) . ?
C102 B12 1.583(11) . ?
C103 C113 1.406(9) . ?
C103 B13 1.580(10) . ?
C104 C174 1.410(9) . ?
C104 B14 1.570(9) . ?
C131 C141 1.475(8) . ?
C132 C142 1.481(9) . ?
C133 C143 1.450(10) . ?
C134 C144 1.455(9) . ?
C141 C151 1.412(9) . ?
C141 C172 1.416(9) . ?
C142 C171 1.413(10) . ?
C142 C152 1.419(9) . ?
C143 C153 1.422(9) . ?
C144 C154 1.425(9) . ?
C144 C173 1.427(9) . ?
C151 C171 1.421(9) . ?
C152 C172 1.417(9) . ?
C153 C173 1.392(10) . ?
C36C H36C 0.9500 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8495 . ?
O15 C1 1.451(10) . ?
O15 H15 0.8400 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1Q C3Q 1.31(3) . ?
C1Q C2Q 1.48(3) . ?
C1Q H1Q 0.9500 . ?
C2Q C3Q 1.32(3) 2_665 ?
C2Q H2Q 0.9500 . ?
C3Q H3Q 0.9500 . ?
C4Q H4QA 0.9597 . ?
C4Q H4QB 0.9600 . ?
C4Q H4QC 0.9604 . ?
C02O C03I 1.337(14) . ?
C02O C035 1.367(13) . ?
C02O H02O 0.9500 . ?
C03C C03I 1.380(14) . ?
C03C C034 1.398(12) . ?
C03C H03C 0.9500 . ?
C03I H03I 0.9500 . ?
C030 C035 1.380(14) . ?
C030 C034 1.382(14) . ?
C030 H030 0.9500 . ?
C034 C036 1.502(14) . ?
C035 H035 0.9500 . ?
C036 H03A 0.9800 . ?
C036 H03B 0.9800 . ?
C036 H03D 0.9800 . ?
C3Y C2Y 1.3900 . ?
C3Y C4Y 1.3900 . ?
C3Y H3Y 0.9500 . ?
C2Y C1Y 1.3900 . ?
C2Y H2Y 0.9500 . ?
C1Y C6Y 1.3900 . ?
C1Y C7Y 1.59(3) . ?
C6Y C5Y 1.3900 . ?
C6Y H6Y 0.9500 . ?
C5Y C4Y 1.3900 . ?
C5Y H5Y 0.9500 . ?
C4Y H4Y 0.9500 . ?
C7Y H7YA 0.9800 . ?
C7Y H7YB 0.9800 . ?
C7Y H7YC 0.9800 . ?
C4P C3P 1.3900 . ?
C4P C5P 1.3900 . ?
C4P H4P 0.9500 . ?
C3P C2P 1.3900 . ?
C3P H3P 0.9500 . ?
C2P C1P 1.3900 . ?
C2P C7P 1.51(5) . ?
C1P C6P 1.3900 . ?
C1P H1P 0.9500 . ?
C6P C5P 1.3900 . ?
C6P H6P 0.9500 . ?
C5P H5P 0.9500 . ?
C7P H7PA 0.9800 . ?
C7P H7PB 0.9800 . ?
C7P H7PC 0.9800 . ?
C4Z C3Z 1.3900 . ?
C4Z C5Z 1.3900 . ?
C4Z H4Z 0.9500 . ?
C3Z C2Z 1.3900 . ?
C3Z C7Z 1.4500(11) . ?
C2Z C1Z 1.3900 . ?
C2Z H2Z 0.9500 . ?
C1Z C6Z 1.3900 . ?
C1Z H1Z 0.9500 . ?
C6Z C5Z 1.3900 . ?
C6Z H6Z 0.9500 . ?
C5Z H5Z 0.9500 . ?
C7Z H7ZA 0.9800 . ?
C7Z H7ZB 0.9800 . ?
C7Z H7ZC 0.9800 . ?
Cl2 O6 1.370(10) . ?
Cl2 O8 1.421(7) . ?
Cl2 O7 1.443(8) . ?
Cl2 O5 1.448(8) . ?
O27 C28 1.41(6) . ?
O27 H27 0.8400 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1X C2X 1.386(12) . ?
C1X C6X 1.388(12) . ?
C1X C7X 1.514(17) . ?
C2X C3X 1.386(12) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.389(12) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.387(12) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.384(12) . ?
C5X H5X 0.9500 . ?
C6X H6X 0.9500 . ?
C7X H7XA 0.9800 . ?
C7X H7XB 0.9800 . ?
C7X H7XC 0.9800 . ?
O17 O18 1.71(6) . ?
O3W H3WA 1.0369 . ?
O3W H3WB 0.8495 . ?

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
Br3 Zn1 Br1 107.31(6) . . ?
Br3 Zn1 Br4 107.98(7) . . ?
Br1 Zn1 Br4 111.92(7) . . ?
Br3 Zn1 Br2 112.43(6) . . ?
Br1 Zn1 Br2 111.20(6) . . ?
Br4 Zn1 Br2 106.02(7) . . ?
O14 Cl1 O4 113.4(6) . . ?
O14 Cl1 O16 107.8(5) . . ?
O4 Cl1 O16 106.6(5) . . ?
O14 Cl1 O13 110.5(5) . . ?
O4 Cl1 O13 109.2(5) . . ?
O16 Cl1 O13 109.2(5) . . ?
O10 Cl9 O9 110(2) . . ?
O10 Cl9 O11 116(2) . . ?
O9 Cl9 O11 97.2(18) . . ?
O10 Cl9 O12 112.0(19) . . ?
O9 Cl9 O12 119.6(18) . . ?
O11 Cl9 O12 101.0(14) . . ?
B11 O1 B13 150.2(6) . . ?
B12 O2 B14 150.9(6) . . ?
C121 N11 C131 121.6(6) . . ?
C121 N11 B11 119.3(6) . . ?
C131 N11 B11 118.7(5) . . ?
C122 N12 C132 121.1(6) . . ?
C122 N12 B12 119.5(6) . . ?
C132 N12 B12 119.2(6) . . ?
C123 N13 C133 121.2(6) . . ?
C123 N13 B13 122.1(5) . . ?
C133 N13 B13 116.5(6) . . ?
C124 N14 C134 121.9(6) . . ?
C124 N14 B14 121.0(6) . . ?
C134 N14 B14 116.9(5) . . ?
C151 N21 C161 121.3(6) . . ?
C151 N21 B11 116.4(5) . . ?
C161 N21 B11 119.0(6) . . ?
C162 N22 C152 121.5(5) . . ?
C162 N22 B12 118.1(5) . . ?
C152 N22 B12 116.8(5) . . ?
C153 N23 C163 120.5(6) . . ?
C153 N23 B13 116.8(5) . . ?
C163 N23 B13 118.8(5) . . ?
C164 N24 C154 119.9(6) . . ?
C164 N24 B14 119.5(6) . . ?
C154 N24 B14 116.4(5) . . ?
C161 N31 C31A 118.4(6) . . ?
C161 N31 C111 123.5(6) . . ?
C31A N31 C111 117.9(6) . . ?
C162 N32 C112 123.0(6) . . ?
C162 N32 C31B 117.1(6) . . ?
C112 N32 C31B 119.8(6) . . ?
C163 N33 C113 124.1(6) . . ?
C163 N33 C31C 117.4(6) . . ?
C113 N33 C31C 117.9(6) . . ?
C164 N34 C174 123.5(6) . . ?
C164 N34 C31D 117.3(6) . . ?
C174 N34 C31D 118.6(6) . . ?
C121 N41 C91 122.0(6) . . ?
C121 N41 C41A 119.1(6) . . ?
C91 N41 C41A 118.1(6) . . ?
C122 N42 C92 123.3(6) . . ?
C122 N42 C41B 118.3(6) . . ?
C92 N42 C41B 117.7(6) . . ?
C123 N43 C93 121.3(6) . . ?
C123 N43 C41C 117.8(6) . . ?
C93 N43 C41C 118.9(6) . . ?
C124 N44 C94 121.5(6) . . ?
C124 N44 C41D 119.2(6) . . ?
C94 N44 C41D 118.4(6) . . ?
C21 C11 C121 119.3(6) . . ?
C21 C11 H11 120.4 . . ?
C121 C11 H11 120.4 . . ?
C22 C12 C122 118.9(7) . . ?
C22 C12 H12 120.5 . . ?
C122 C12 H12 120.5 . . ?
C23 C13 C123 119.8(7) . . ?
C23 C13 H13 120.1 . . ?
C123 C13 H13 120.1 . . ?
C24 C14 C124 120.0(7) . . ?
C24 C14 H14 120.0 . . ?
C124 C14 H14 120.0 . . ?
C11 C21 C31 121.9(7) . . ?
C11 C21 H21 119.1 . . ?
C31 C21 H21 119.1 . . ?
C12 C22 C32 121.7(7) . . ?
C12 C22 H22 119.1 . . ?
C32 C22 H22 119.1 . . ?
C13 C23 C33 120.7(7) . . ?
C13 C23 H23 119.7 . . ?
C33 C23 H23 119.7 . . ?
C14 C24 C34 120.0(7) . . ?
C14 C24 H24 120.0 . . ?
C34 C24 H24 120.0 . . ?
C131 C31 C21 116.6(7) . . ?
C131 C31 H31 121.7 . . ?
C21 C31 H31 121.7 . . ?
C32A C31A C36A 123.1(7) . . ?
C32A C31A N31 117.7(7) . . ?
C36A C31A N31 119.2(7) . . ?
C36B C31B C32B 123.5(8) . . ?
C36B C31B N32 118.9(7) . . ?
C32B C31B N32 117.5(8) . . ?
C36C C31C C32C 123.4(9) . . ?
C36C C31C N33 121.0(10) . . ?
C32C C31C N33 115.6(8) . . ?
C36D C31D C32D 121.6(8) . . ?
C36D C31D N34 117.9(8) . . ?
C32D C31D N34 120.3(8) . . ?
C132 C32 C22 118.1(7) . . ?
C132 C32 H32 121.0 . . ?
C22 C32 H32 121.0 . . ?
C31A C32A C33A 118.5(9) . . ?
C31A C32A H32A 120.8 . . ?
C33A C32A H32A 120.8 . . ?
C31B C32B C33B 115.6(9) . . ?
C31B C32B H32B 122.2 . . ?
C33B C32B H32B 122.2 . . ?
C33C C32C C31C 117.6(13) . . ?
C33C C32C H32C 121.2 . . ?
C31C C32C H32C 121.2 . . ?
C33D C32D C31D 119.1(10) . . ?
C33D C32D H32D 120.5 . . ?
C31D C32D H32D 120.5 . . ?
C133 C33 C23 119.3(6) . . ?
C133 C33 H33 120.4 . . ?
C23 C33 H33 120.4 . . ?
C34A C33A C32A 121.0(9) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C34B C33B C32B 121.1(9) . . ?
C34B C33B H33B 119.4 . . ?
C32B C33B H33B 119.4 . . ?
C34C C33C C32C 116.1(14) . . ?
C34C C33C H33C 121.9 . . ?
C32C C33C H33C 121.9 . . ?
C34D C33D C32D 120.3(11) . . ?
C34D C33D H33D 119.8 . . ?
C32D C33D H33D 119.8 . . ?
C134 C34 C24 119.2(7) . . ?
C134 C34 H34 120.4 . . ?
C24 C34 H34 120.4 . . ?
C33A C34A C35A 118.6(8) . . ?
C33A C34A H34A 120.7 . . ?
C35A C34A H34A 120.7 . . ?
C33B C34B C35B 122.0(9) . . ?
C33B C34B H34B 119.0 . . ?
C35B C34B H34B 119.0 . . ?
C35C C34C C33C 129.4(12) . . ?
C35C C34C H34C 115.3 . . ?
C33C C34C H34C 115.3 . . ?
C33D C34D C35D 123.8(10) . . ?
C33D C34D H34D 118.1 . . ?
C35D C34D H34D 118.1 . . ?
C34A C35A C36A 121.8(9) . . ?
C34A C35A H35A 119.1 . . ?
C36A C35A H35A 119.1 . . ?
C34B C35B C36B 117.0(10) . . ?
C34B C35B H35B 121.5 . . ?
C36B C35B H35B 121.5 . . ?
C34C C35C C36C 115.1(12) . . ?
C34C C35C H35C 122.5 . . ?
C36C C35C H35C 122.5 . . ?
C34D C35D C36D 115.6(12) . . ?
C34D C35D H35D 122.2 . . ?
C36D C35D H35D 122.2 . . ?
C31A C36A C35A 117.0(9) . . ?
C31A C36A H36A 121.5 . . ?
C35A C36A H36A 121.5 . . ?
C31B C36B C35B 120.8(8) . . ?
C31B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C31D C36D C35D 119.4(11) . . ?
C31D C36D H36D 120.3 . . ?
C35D C36D H36D 120.3 . . ?
C51 C41 C171 121.6(6) . . ?
C51 C41 H41 119.2 . . ?
C171 C41 H41 119.2 . . ?
C46A C41A C42A 118.9(8) . . ?
C46A C41A N41 123.5(9) . . ?
C42A C41A N41 117.6(8) . . ?
C42B C41B C46B 123.5(9) . . ?
C42B C41B N42 119.5(9) . . ?
C46B C41B N42 116.7(10) . . ?
C46C C41C C42C 122.4(8) . . ?
C46C C41C N43 118.5(8) . . ?
C42C C41C N43 119.0(8) . . ?
C42D C41D C46D 121.6(7) . . ?
C42D C41D N44 121.2(8) . . ?
C46D C41D N44 117.2(7) . . ?
C52 C42 C172 121.4(6) . . ?
C52 C42 H42 119.3 . . ?
C172 C42 H42 119.3 . . ?
C41A C42A C43A 118.9(10) . . ?
C41A C42A H42A 120.5 . . ?
C43A C42A H42A 120.5 . . ?
C41B C42B C43B 118.3(15) . . ?
C41B C42B H42B 120.8 . . ?
C43B C42B H42B 120.8 . . ?
C41C C42C C43C 118.5(10) . . ?
C41C C42C H42C 120.8 . . ?
C43C C42C H42C 120.8 . . ?
C41D C42D C43D 118.7(9) . . ?
C41D C42D H42D 120.6 . . ?
C43D C42D H42D 120.6 . . ?
C53 C43 C173 121.2(7) . . ?
C53 C43 H43 119.4 . . ?
C173 C43 H43 119.4 . . ?
C44A C43A C42A 123.0(12) . . ?
C44A C43A H43A 118.5 . . ?
C42A C43A H43A 118.5 . . ?
C44B C43B C42B 120.7(19) . . ?
C44B C43B H43B 119.6 . . ?
C42B C43B H43B 119.6 . . ?
C44C C43C C42C 118.3(11) . . ?
C44C C43C H43C 120.8 . . ?
C42C C43C H43C 120.8 . . ?
C44D C43D C42D 120.1(9) . . ?
C44D C43D H43D 119.9 . . ?
C42D C43D H43D 119.9 . . ?
C54 C44 C45 120.4(6) . . ?
C54 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C45A C44A C43A 118.4(10) . . ?
C45A C44A H44A 120.8 . . ?
C43A C44A H44A 120.8 . . ?
C43B C44B C45B 121.1(11) . . ?
C43B C44B H44B 119.4 . . ?
C45B C44B H44B 119.4 . . ?
C45C C44C C43C 123.7(10) . . ?
C45C C44C H44C 118.1 . . ?
C43C C44C H44C 118.1 . . ?
C43D C44D C45D 121.7(8) . . ?
C43D C44D H44D 119.2 . . ?
C45D C44D H44D 119.2 . . ?
C154 C45 C143 119.3(6) . . ?
C154 C45 C44 117.3(6) . . ?
C143 C45 C44 123.4(6) . . ?
C44A C45A C46A 122.7(13) . . ?
C44A C45A H45A 118.7 . . ?
C46A C45A H45A 118.7 . . ?
C46B C45B C44B 117.6(15) . . ?
C46B C45B H45B 121.2 . . ?
C44B C45B H45B 121.2 . . ?
C44C C45C C46C 119.5(10) . . ?
C44C C45C H45C 120.3 . . ?
C46C C45C H45C 120.3 . . ?
C44D C45D C46D 117.5(9) . . ?
C44D C45D H45D 121.2 . . ?
C46D C45D H45D 121.2 . . ?
C41A C46A C45A 117.8(11) . . ?
C41A C46A H46A 121.1 . . ?
C45A C46A H46A 121.1 . . ?
C41B C46B C45B 117.9(15) . . ?
C41B C46B H46B 121.0 . . ?
C45B C46B H46B 121.0 . . ?
C41C C46C C45C 117.5(10) . . ?
C41C C46C H46C 121.3 . . ?
C45C C46C H46C 121.3 . . ?
C41D C46D C45D 120.2(8) . . ?
C41D C46D H46D 119.9 . . ?
C45D C46D H46D 119.9 . . ?
C41 C51 C161 120.6(6) . . ?
C41 C51 H51 119.7 . . ?
C161 C51 H51 119.7 . . ?
C42 C52 C162 120.8(6) . . ?
C42 C52 H52 119.6 . . ?
C162 C52 H52 119.6 . . ?
C43 C53 C163 119.9(6) . . ?
C43 C53 H53 120.1 . . ?
C163 C53 H53 120.1 . . ?
C44 C54 C164 120.6(6) . . ?
C44 C54 H54 119.7 . . ?
C164 C54 H54 119.7 . . ?
C71 C61 C111 117.6(8) . . ?
C71 C61 H61 121.2 . . ?
C111 C61 H61 121.2 . . ?
C112 C62 C72 116.3(7) . . ?
C112 C62 H62 121.9 . . ?
C72 C62 H62 121.9 . . ?
C73 C63 C113 119.5(7) . . ?
C73 C63 H63 120.3 . . ?
C113 C63 H63 120.3 . . ?
C74 C64 C174 118.4(7) . . ?
C74 C64 H64 120.8 . . ?
C174 C64 H64 120.8 . . ?
C81 C71 C61 122.0(8) . . ?
C81 C71 H71 119.0 . . ?
C61 C71 H71 119.0 . . ?
C82 C72 C62 121.9(7) . . ?
C82 C72 H72 119.0 . . ?
C62 C72 H72 119.0 . . ?
C63 C73 C83 121.7(7) . . ?
C63 C73 H73 119.1 . . ?
C83 C73 H73 119.1 . . ?
C64 C74 C84 123.1(7) . . ?
C64 C74 H74 118.4 . . ?
C84 C74 H74 118.4 . . ?
C71 C81 C91 118.8(7) . . ?
C71 C81 H81 120.6 . . ?
C91 C81 H81 120.6 . . ?
C72 C82 C92 118.6(7) . . ?
C72 C82 H82 120.7 . . ?
C92 C82 H82 120.7 . . ?
C73 C83 C93 117.7(8) . . ?
C73 C83 H83 121.2 . . ?
C93 C83 H83 121.2 . . ?
C74 C84 C94 117.5(7) . . ?
C74 C84 H84 121.3 . . ?
C94 C84 H84 121.3 . . ?
C101 C91 C81 120.7(7) . . ?
C101 C91 N41 117.3(7) . . ?
C81 C91 N41 121.9(7) . . ?
C102 C92 N42 116.6(7) . . ?
C102 C92 C82 121.0(7) . . ?
N42 C92 C82 122.3(7) . . ?
C103 C93 N43 119.3(6) . . ?
C103 C93 C83 121.2(7) . . ?
N43 C93 C83 119.2(7) . . ?
C104 C94 C84 122.2(7) . . ?
C104 C94 N44 117.6(6) . . ?
C84 C94 N44 119.8(7) . . ?
C91 C101 C111 118.1(7) . . ?
C91 C101 B11 120.3(6) . . ?
C111 C101 B11 121.6(6) . . ?
C112 C102 C92 117.8(7) . . ?
C112 C102 B12 121.1(6) . . ?
C92 C102 B12 121.1(6) . . ?
C93 C103 C113 118.9(6) . . ?
C93 C103 B13 121.4(6) . . ?
C113 C103 B13 119.4(6) . . ?
C94 C104 C174 117.7(6) . . ?
C94 C104 B14 121.6(6) . . ?
C174 C104 B14 120.5(6) . . ?
C101 C111 C61 121.9(7) . . ?
C101 C111 N31 117.2(6) . . ?
C61 C111 N31 120.9(7) . . ?
C102 C112 C62 123.9(7) . . ?
C102 C112 N32 116.4(6) . . ?
C62 C112 N32 119.7(6) . . ?
C63 C113 C103 120.7(7) . . ?
C63 C113 N33 121.4(6) . . ?
C103 C113 N33 117.8(6) . . ?
N11 C121 N41 120.9(6) . . ?
N11 C121 C11 117.9(7) . . ?
N41 C121 C11 121.1(6) . . ?
N12 C122 N42 120.8(7) . . ?
N12 C122 C12 118.8(7) . . ?
N42 C122 C12 120.4(6) . . ?
N13 C123 N43 119.8(6) . . ?
N13 C123 C13 119.7(6) . . ?
N43 C123 C13 120.4(7) . . ?
N44 C124 N14 120.5(6) . . ?
N44 C124 C14 120.5(7) . . ?
N14 C124 C14 119.0(7) . . ?
N11 C131 C31 121.8(6) . . ?
N11 C131 C141 117.1(6) . . ?
C31 C131 C141 121.1(7) . . ?
C32 C132 N12 120.9(6) . . ?
C32 C132 C142 122.6(6) . . ?
N12 C132 C142 116.4(6) . . ?
C33 C133 N13 119.0(6) . . ?
C33 C133 C143 122.6(6) . . ?
N13 C133 C143 118.3(5) . . ?
N14 C134 C34 119.6(6) . . ?
N14 C134 C144 117.8(6) . . ?
C34 C134 C144 122.2(7) . . ?
C151 C141 C172 117.6(5) . . ?
C151 C141 C131 121.2(6) . . ?
C172 C141 C131 121.1(6) . . ?
C171 C142 C152 117.1(6) . . ?
C171 C142 C132 121.9(6) . . ?
C152 C142 C132 120.9(6) . . ?
C153 C143 C45 116.8(6) . . ?
C153 C143 C133 121.4(6) . . ?
C45 C143 C133 121.7(6) . . ?
C154 C144 C173 116.4(6) . . ?
C154 C144 C134 121.2(6) . . ?
C173 C144 C134 122.2(6) . . ?
N21 C151 C141 118.2(6) . . ?
N21 C151 C171 122.3(6) . . ?
C141 C151 C171 119.5(6) . . ?
N22 C152 C172 121.8(6) . . ?
N22 C152 C142 118.1(6) . . ?
C172 C152 C142 120.0(6) . . ?
N23 C153 C173 121.0(6) . . ?
N23 C153 C143 118.0(6) . . ?
C173 C153 C143 121.0(6) . . ?
N24 C154 C45 121.9(6) . . ?
N24 C154 C144 116.6(6) . . ?
C45 C154 C144 121.4(6) . . ?
N21 C161 N31 120.3(6) . . ?
N21 C161 C51 119.0(7) . . ?
N31 C161 C51 120.4(6) . . ?
N32 C162 N22 120.9(6) . . ?
N32 C162 C52 120.3(6) . . ?
N22 C162 C52 118.7(6) . . ?
N33 C163 N23 118.8(7) . . ?
N33 C163 C53 121.5(6) . . ?
N23 C163 C53 119.5(6) . . ?
N24 C164 N34 119.7(6) . . ?
N24 C164 C54 119.8(6) . . ?
N34 C164 C54 120.5(6) . . ?
C142 C171 C151 121.6(6) . . ?
C142 C171 C41 123.4(6) . . ?
C151 C171 C41 115.0(6) . . ?
C141 C172 C152 120.9(6) . . ?
C141 C172 C42 123.2(6) . . ?
C152 C172 C42 115.7(6) . . ?
C153 C173 C144 120.6(6) . . ?
C153 C173 C43 117.3(6) . . ?
C144 C173 C43 122.0(6) . . ?
C64 C174 N34 121.9(7) . . ?
C64 C174 C104 120.7(7) . . ?
N34 C174 C104 117.3(6) . . ?
O1 B11 C101 122.3(7) . . ?
O1 B11 N11 109.8(6) . . ?
C101 B11 N11 106.8(5) . . ?
O1 B11 N21 105.7(5) . . ?
C101 B11 N21 105.6(6) . . ?
N11 B11 N21 105.4(6) . . ?
O2 B12 N12 111.1(6) . . ?
O2 B12 C102 121.2(6) . . ?
N12 B12 C102 106.9(6) . . ?
O2 B12 N22 105.6(6) . . ?
N12 B12 N22 105.9(5) . . ?
C102 B12 N22 104.9(5) . . ?
O1 B13 C103 123.3(6) . . ?
O1 B13 N13 110.8(6) . . ?
C103 B13 N13 105.3(6) . . ?
O1 B13 N23 104.2(6) . . ?
C103 B13 N23 105.6(6) . . ?
N13 B13 N23 106.4(5) . . ?
O2 B14 C104 123.4(7) . . ?
O2 B14 N24 105.7(5) . . ?
C104 B14 N24 105.3(5) . . ?
O2 B14 N14 109.8(5) . . ?
C104 B14 N14 105.2(5) . . ?
N24 B14 N14 106.2(6) . . ?
C31C C36C C35C 118.2(12) . . ?
C31C C36C H36C 120.9 . . ?
C35C C36C H36C 120.9 . . ?
H1WA O1W H1WB 109.5 . . ?
C1 O15 H15 109.5 . . ?
O15 C1 H1A 109.5 . . ?
O15 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O15 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3Q C1Q C2Q 118(2) . . ?
C3Q C1Q H1Q 121.2 . . ?
C2Q C1Q H1Q 121.2 . . ?
C3Q C2Q C1Q 118(2) 2_665 . ?
C3Q C2Q H2Q 121.0 2_665 . ?
C1Q C2Q H2Q 121.0 . . ?
C1Q C3Q C2Q 124(2) . 2_665 ?
C1Q C3Q H3Q 117.8 . . ?
C2Q C3Q H3Q 117.8 2_665 . ?
H4QA C4Q H4QB 109.5 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?
C03I C02O C035 121.3(10) . . ?
C03I C02O H02O 119.3 . . ?
C035 C02O H02O 119.3 . . ?
C03I C03C C034 119.5(9) . . ?
C03I C03C H03C 120.3 . . ?
C034 C03C H03C 120.3 . . ?
C02O C03I C03C 121.2(9) . . ?
C02O C03I H03I 119.4 . . ?
C03C C03I H03I 119.4 . . ?
C035 C030 C034 122.1(9) . . ?
C035 C030 H030 119.0 . . ?
C034 C030 H030 119.0 . . ?
C030 C034 C03C 117.6(10) . . ?
C030 C034 C036 121.9(9) . . ?
C03C C034 C036 120.5(9) . . ?
C02O C035 C030 118.3(9) . . ?
C02O C035 H035 120.8 . . ?
C030 C035 H035 120.8 . . ?
C034 C036 H03A 109.5 . . ?
C034 C036 H03B 109.5 . . ?
H03A C036 H03B 109.5 . . ?
C034 C036 H03D 109.5 . . ?
H03A C036 H03D 109.5 . . ?
H03B C036 H03D 109.5 . . ?
C2Y C3Y C4Y 120.0 . . ?
C2Y C3Y H3Y 120.0 . . ?
C4Y C3Y H3Y 120.0 . . ?
C3Y C2Y C1Y 120.0 . . ?
C3Y C2Y H2Y 120.0 . . ?
C1Y C2Y H2Y 120.0 . . ?
C6Y C1Y C2Y 120.0 . . ?
C6Y C1Y C7Y 143.9(16) . . ?
C2Y C1Y C7Y 95.9(16) . . ?
C1Y C6Y C5Y 120.0 . . ?
C1Y C6Y H6Y 120.0 . . ?
C5Y C6Y H6Y 120.0 . . ?
C4Y C5Y C6Y 120.0 . . ?
C4Y C5Y H5Y 120.0 . . ?
C6Y C5Y H5Y 120.0 . . ?
C5Y C4Y C3Y 120.0 . . ?
C5Y C4Y H4Y 120.0 . . ?
C3Y C4Y H4Y 120.0 . . ?
C1Y C7Y H7YA 109.5 . . ?
C1Y C7Y H7YB 109.5 . . ?
H7YA C7Y H7YB 109.5 . . ?
C1Y C7Y H7YC 109.5 . . ?
H7YA C7Y H7YC 109.5 . . ?
H7YB C7Y H7YC 109.5 . . ?
C3P C4P C5P 120.0 . . ?
C3P C4P H4P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
C2P C3P C4P 120.0 . . ?
C2P C3P H3P 120.0 . . ?
C4P C3P H3P 120.0 . . ?
C3P C2P C1P 120.0 . . ?
C3P C2P C7P 122(2) . . ?
C1P C2P C7P 117(2) . . ?
C6P C1P C2P 120.0 . . ?
C6P C1P H1P 120.0 . . ?
C2P C1P H1P 120.0 . . ?
C1P C6P C5P 120.0 . . ?
C1P C6P H6P 120.0 . . ?
C5P C6P H6P 120.0 . . ?
C6P C5P C4P 120.0 . . ?
C6P C5P H5P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
C2P C7P H7PA 109.5 . . ?
C2P C7P H7PB 109.5 . . ?
H7PA C7P H7PB 109.5 . . ?
C2P C7P H7PC 109.5 . . ?
H7PA C7P H7PC 109.5 . . ?
H7PB C7P H7PC 109.5 . . ?
C3Z C4Z C5Z 120.0 . . ?
C3Z C4Z H4Z 120.0 . . ?
C5Z C4Z H4Z 120.0 . . ?
C4Z C3Z C2Z 120.0 . . ?
C4Z C3Z C7Z 123.1(8) . . ?
C2Z C3Z C7Z 115.4(11) . . ?
C3Z C2Z C1Z 120.0 . . ?
C3Z C2Z H2Z 120.0 . . ?
C1Z C2Z H2Z 120.0 . . ?
C6Z C1Z C2Z 120.0 . . ?
C6Z C1Z H1Z 120.0 . . ?
C2Z C1Z H1Z 120.0 . . ?
C1Z C6Z C5Z 120.0 . . ?
C1Z C6Z H6Z 120.0 . . ?
C5Z C6Z H6Z 120.0 . . ?
C6Z C5Z C4Z 120.0 . . ?
C6Z C5Z H5Z 120.0 . . ?
C4Z C5Z H5Z 120.0 . . ?
C3Z C7Z H7ZA 109.5 . . ?
C3Z C7Z H7ZB 109.5 . . ?
H7ZA C7Z H7ZB 109.5 . . ?
C3Z C7Z H7ZC 109.5 . . ?
H7ZA C7Z H7ZC 109.5 . . ?
H7ZB C7Z H7ZC 109.5 . . ?
O6 Cl2 O8 116.1(16) . . ?
O6 Cl2 O7 103.9(16) . . ?
O8 Cl2 O7 98.9(18) . . ?
O6 Cl2 O5 112.3(17) . . ?
O8 Cl2 O5 104.3(18) . . ?
O7 Cl2 O5 121(2) . . ?
C28 O27 H27 109.5 . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2X C1X C6X 118.9(14) . . ?
C2X C1X C7X 120.8(15) . . ?
C6X C1X C7X 120.3(15) . . ?
C1X C2X C3X 120.3(14) . . ?
C1X C2X H2X 119.9 . . ?
C3X C2X H2X 119.9 . . ?
C2X C3X C4X 120.4(14) . . ?
C2X C3X H3X 119.8 . . ?
C4X C3X H3X 119.8 . . ?
C5X C4X C3X 119.7(14) . . ?
C5X C4X H4X 120.2 . . ?
C3X C4X H4X 120.2 . . ?
C6X C5X C4X 119.4(14) . . ?
C6X C5X H5X 120.3 . . ?
C4X C5X H5X 120.3 . . ?
C5X C6X C1X 121.3(15) . . ?
C5X C6X H6X 119.3 . . ?
C1X C6X H6X 119.3 . . ?
C1X C7X H7XA 109.5 . . ?
C1X C7X H7XB 109.5 . . ?
H7XA C7X H7XB 109.5 . . ?
C1X C7X H7XC 109.5 . . ?
H7XA C7X H7XC 109.5 . . ?
H7XB C7X H7XC 109.5 . . ?
H3WA O3W H3WB 144.4 . . ?

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
C121 C11 C21 C31 6.7(14) . . . . ?
C122 C12 C22 C32 2.3(13) . . . . ?
C123 C13 C23 C33 2.0(14) . . . . ?
C124 C14 C24 C34 2.1(12) . . . . ?
C11 C21 C31 C131 1.7(13) . . . . ?
C161 N31 C31A C32A -94.5(9) . . . . ?
C111 N31 C31A C32A 90.2(9) . . . . ?
C161 N31 C31A C36A 83.5(9) . . . . ?
C111 N31 C31A C36A -91.9(9) . . . . ?
C162 N32 C31B C36B -89.9(8) . . . . ?
C112 N32 C31B C36B 93.4(9) . . . . ?
C162 N32 C31B C32B 86.8(9) . . . . ?
C112 N32 C31B C32B -89.9(8) . . . . ?
C163 N33 C31C C36C -102.3(11) . . . . ?
C113 N33 C31C C36C 85.9(11) . . . . ?
C163 N33 C31C C32C 76.8(10) . . . . ?
C113 N33 C31C C32C -95.0(10) . . . . ?
C164 N34 C31D C36D -106.2(10) . . . . ?
C174 N34 C31D C36D 83.0(10) . . . . ?
C164 N34 C31D C32D 77.9(9) . . . . ?
C174 N34 C31D C32D -92.8(10) . . . . ?
C12 C22 C32 C132 4.3(12) . . . . ?
C36A C31A C32A C33A -0.6(14) . . . . ?
N31 C31A C32A C33A 177.3(8) . . . . ?
C36B C31B C32B C33B 2.9(11) . . . . ?
N32 C31B C32B C33B -173.7(6) . . . . ?
C36C C31C C32C C33C 0.5(16) . . . . ?
N33 C31C C32C C33C -178.6(10) . . . . ?
C36D C31D C32D C33D 4.8(15) . . . . ?
N34 C31D C32D C33D -179.5(9) . . . . ?
C13 C23 C33 C133 2.0(13) . . . . ?
C31A C32A C33A C34A 0.3(15) . . . . ?
C31B C32B C33B C34B -2.1(12) . . . . ?
C31C C32C C33C C34C -4.5(18) . . . . ?
C31D C32D C33D C34D -2.3(17) . . . . ?
C14 C24 C34 C134 2.2(12) . . . . ?
C32A C33A C34A C35A 1.8(16) . . . . ?
C32B C33B C34B C35B 0.4(14) . . . . ?
C32C C33C C34C C35C 6(2) . . . . ?
C32D C33D C34D C35D 0(2) . . . . ?
C33A C34A C35A C36A -3.6(16) . . . . ?
C33B C34B C35B C36B 0.7(13) . . . . ?
C33C C34C C35C C36C -4(2) . . . . ?
C33D C34D C35D C36D 0(2) . . . . ?
C32A C31A C36A C35A -1.1(14) . . . . ?
N31 C31A C36A C35A -179.0(8) . . . . ?
C34A C35A C36A C31A 3.3(15) . . . . ?
C32B C31B C36B C35B -1.9(12) . . . . ?
N32 C31B C36B C35B 174.6(7) . . . . ?
C34B C35B C36B C31B 0.0(12) . . . . ?
C32D C31D C36D C35D -4.9(16) . . . . ?
N34 C31D C36D C35D 179.4(9) . . . . ?
C34D C35D C36D C31D 2.4(18) . . . . ?
C121 N41 C41A C46A -71.6(13) . . . . ?
C91 N41 C41A C46A 98.4(12) . . . . ?
C121 N41 C41A C42A 106.6(10) . . . . ?
C91 N41 C41A C42A -83.4(10) . . . . ?
C122 N42 C41B C42B -88.9(11) . . . . ?
C92 N42 C41B C42B 81.8(11) . . . . ?
C122 N42 C41B C46B 98.3(11) . . . . ?
C92 N42 C41B C46B -90.9(11) . . . . ?
C123 N43 C41C C46C 96.8(9) . . . . ?
C93 N43 C41C C46C -99.1(9) . . . . ?
C123 N43 C41C C42C -84.9(9) . . . . ?
C93 N43 C41C C42C 79.3(9) . . . . ?
C124 N44 C41D C42D -81.5(10) . . . . ?
C94 N44 C41D C42D 88.1(10) . . . . ?
C124 N44 C41D C46D 96.3(10) . . . . ?
C94 N44 C41D C46D -94.1(9) . . . . ?
C46A C41A C42A C43A -4.3(16) . . . . ?
N41 C41A C42A C43A 177.4(9) . . . . ?
C46B C41B C42B C43B -6.6(18) . . . . ?
N42 C41B C42B C43B -178.8(10) . . . . ?
C46C C41C C42C C43C -1.5(12) . . . . ?
N43 C41C C42C C43C -179.8(7) . . . . ?
C46D C41D C42D C43D 3.1(14) . . . . ?
N44 C41D C42D C43D -179.2(8) . . . . ?
C41A C42A C43A C44A 4.6(18) . . . . ?
C41B C42B C43B C44B -1(2) . . . . ?
C41C C42C C43C C44C -1.6(12) . . . . ?
C41D C42D C43D C44D -1.4(15) . . . . ?
C42A C43A C44A C45A 0(2) . . . . ?
C42B C43B C44B C45B 9(2) . . . . ?
C42C C43C C44C C45C 2.9(14) . . . . ?
C42D C43D C44D C45D -1.7(17) . . . . ?
C54 C44 C45 C154 -1.3(10) . . . . ?
C54 C44 C45 C143 178.5(7) . . . . ?
C43A C44A C45A C46A -5(2) . . . . ?
C43B C44B C45B C46B -9(2) . . . . ?
C43C C44C C45C C46C -1.1(14) . . . . ?
C43D C44D C45D C46D 3.2(16) . . . . ?
C42A C41A C46A C45A -0.1(17) . . . . ?
N41 C41A C46A C45A 178.1(10) . . . . ?
C44A C45A C46A C41A 5(2) . . . . ?
C42B C41B C46B C45B 5.7(19) . . . . ?
N42 C41B C46B C45B 178.1(11) . . . . ?
C44B C45B C46B C41B 2(2) . . . . ?
C42C C41C C46C C45C 3.3(11) . . . . ?
N43 C41C C46C C45C -178.4(7) . . . . ?
C44C C45C C46C C41C -2.0(12) . . . . ?
C42D C41D C46D C45D -1.6(14) . . . . ?
N44 C41D C46D C45D -179.5(8) . . . . ?
C44D C45D C46D C41D -1.5(15) . . . . ?
C171 C41 C51 C161 1.6(12) . . . . ?
C172 C42 C52 C162 0.6(11) . . . . ?
C173 C43 C53 C163 -5.9(12) . . . . ?
C45 C44 C54 C164 0.5(11) . . . . ?
C111 C61 C71 C81 -5.2(14) . . . . ?
C112 C62 C72 C82 1.3(12) . . . . ?
C113 C63 C73 C83 -0.3(15) . . . . ?
C174 C64 C74 C84 -3.2(17) . . . . ?
C61 C71 C81 C91 6.5(14) . . . . ?
C62 C72 C82 C92 0.0(12) . . . . ?
C63 C73 C83 C93 1.0(14) . . . . ?
C64 C74 C84 C94 1.7(17) . . . . ?
C71 C81 C91 C101 0.5(14) . . . . ?
C71 C81 C91 N41 -176.8(8) . . . . ?
C121 N41 C91 C101 -18.5(12) . . . . ?
C41A N41 C91 C101 171.8(8) . . . . ?
C121 N41 C91 C81 158.8(8) . . . . ?
C41A N41 C91 C81 -10.9(12) . . . . ?
C122 N42 C92 C102 -18.9(11) . . . . ?
C41B N42 C92 C102 170.8(8) . . . . ?
C122 N42 C92 C82 158.1(8) . . . . ?
C41B N42 C92 C82 -12.1(11) . . . . ?
C72 C82 C92 C102 3.2(12) . . . . ?
C72 C82 C92 N42 -173.7(7) . . . . ?
C123 N43 C93 C103 -20.7(12) . . . . ?
C41C N43 C93 C103 175.7(8) . . . . ?
C123 N43 C93 C83 152.5(8) . . . . ?
C41C N43 C93 C83 -11.0(11) . . . . ?
C73 C83 C93 C103 2.4(13) . . . . ?
C73 C83 C93 N43 -170.7(8) . . . . ?
C74 C84 C94 C104 3.7(15) . . . . ?
C74 C84 C94 N44 -169.0(9) . . . . ?
C124 N44 C94 C104 -21.4(12) . . . . ?
C41D N44 C94 C104 169.2(8) . . . . ?
C124 N44 C94 C84 151.7(9) . . . . ?
C41D N44 C94 C84 -17.7(12) . . . . ?
C81 C91 C101 C111 -8.2(12) . . . . ?
N41 C91 C101 C111 169.1(7) . . . . ?
C81 C91 C101 B11 170.8(8) . . . . ?
N41 C91 C101 B11 -11.9(11) . . . . ?
N42 C92 C102 C112 169.5(7) . . . . ?
C82 C92 C102 C112 -7.6(11) . . . . ?
N42 C92 C102 B12 -9.5(10) . . . . ?
C82 C92 C102 B12 173.4(7) . . . . ?
N43 C93 C103 C113 166.7(7) . . . . ?
C83 C93 C103 C113 -6.4(12) . . . . ?
N43 C93 C103 B13 -6.9(12) . . . . ?
C83 C93 C103 B13 180.0(8) . . . . ?
C84 C94 C104 C174 -7.3(14) . . . . ?
N44 C94 C104 C174 165.7(8) . . . . ?
C84 C94 C104 B14 177.5(8) . . . . ?
N44 C94 C104 B14 -9.6(12) . . . . ?
C91 C101 C111 C61 9.6(12) . . . . ?
B11 C101 C111 C61 -169.3(8) . . . . ?
C91 C101 C111 N31 -169.9(7) . . . . ?
B11 C101 C111 N31 11.1(11) . . . . ?
C71 C61 C111 C101 -3.1(13) . . . . ?
C71 C61 C111 N31 176.5(8) . . . . ?
C161 N31 C111 C101 14.7(11) . . . . ?
C31A N31 C111 C101 -170.2(7) . . . . ?
C161 N31 C111 C61 -164.8(8) . . . . ?
C31A N31 C111 C61 10.3(11) . . . . ?
C92 C102 C112 C62 9.3(12) . . . . ?
B12 C102 C112 C62 -171.7(7) . . . . ?
C92 C102 C112 N32 -171.7(7) . . . . ?
B12 C102 C112 N32 7.3(10) . . . . ?
C72 C62 C112 C102 -6.2(12) . . . . ?
C72 C62 C112 N32 174.8(7) . . . . ?
C162 N32 C112 C102 22.1(11) . . . . ?
C31B N32 C112 C102 -161.3(7) . . . . ?
C162 N32 C112 C62 -158.8(7) . . . . ?
C31B N32 C112 C62 17.8(11) . . . . ?
C73 C63 C113 C103 -3.9(14) . . . . ?
C73 C63 C113 N33 172.6(9) . . . . ?
C93 C103 C113 C63 7.2(12) . . . . ?
B13 C103 C113 C63 -179.1(8) . . . . ?
C93 C103 C113 N33 -169.4(7) . . . . ?
B13 C103 C113 N33 4.4(11) . . . . ?
C163 N33 C113 C63 -154.2(8) . . . . ?
C31C N33 C113 C63 17.1(12) . . . . ?
C163 N33 C113 C103 22.3(12) . . . . ?
C31C N33 C113 C103 -166.4(8) . . . . ?
C131 N11 C121 N41 -177.5(7) . . . . ?
B11 N11 C121 N41 9.3(12) . . . . ?
C131 N11 C121 C11 4.5(12) . . . . ?
B11 N11 C121 C11 -168.7(7) . . . . ?
C91 N41 C121 N11 20.0(12) . . . . ?
C41A N41 C121 N11 -170.4(7) . . . . ?
C91 N41 C121 C11 -162.1(8) . . . . ?
C41A N41 C121 C11 7.5(12) . . . . ?
C21 C11 C121 N11 -9.8(13) . . . . ?
C21 C11 C121 N41 172.2(9) . . . . ?
C132 N12 C122 N42 -175.1(7) . . . . ?
B12 N12 C122 N42 9.5(11) . . . . ?
C132 N12 C122 C12 5.3(11) . . . . ?
B12 N12 C122 C12 -170.1(7) . . . . ?
C92 N42 C122 N12 19.2(12) . . . . ?
C41B N42 C122 N12 -170.5(8) . . . . ?
C92 N42 C122 C12 -161.2(8) . . . . ?
C41B N42 C122 C12 9.0(12) . . . . ?
C22 C12 C122 N12 -7.0(12) . . . . ?
C22 C12 C122 N42 173.4(8) . . . . ?
C133 N13 C123 N43 -175.9(7) . . . . ?
B13 N13 C123 N43 8.5(11) . . . . ?
C133 N13 C123 C13 6.1(11) . . . . ?
B13 N13 C123 C13 -169.6(7) . . . . ?
C93 N43 C123 N13 19.9(11) . . . . ?
C41C N43 C123 N13 -176.4(7) . . . . ?
C93 N43 C123 C13 -162.1(8) . . . . ?
C41C N43 C123 C13 1.6(11) . . . . ?
C23 C13 C123 N13 -6.1(13) . . . . ?
C23 C13 C123 N43 175.9(8) . . . . ?
C94 N44 C124 N14 23.1(11) . . . . ?
C41D N44 C124 N14 -167.6(7) . . . . ?
C94 N44 C124 C14 -154.7(8) . . . . ?
C41D N44 C124 C14 14.6(11) . . . . ?
C134 N14 C124 N44 -178.8(6) . . . . ?
B14 N14 C124 N44 6.1(10) . . . . ?
C134 N14 C124 C14 -0.9(11) . . . . ?
B14 N14 C124 C14 -176.0(6) . . . . ?
C24 C14 C124 N44 175.1(7) . . . . ?
C24 C14 C124 N14 -2.7(12) . . . . ?
C121 N11 C131 C31 4.2(11) . . . . ?
B11 N11 C131 C31 177.4(7) . . . . ?
C121 N11 C131 C141 -179.5(7) . . . . ?
B11 N11 C131 C141 -6.3(10) . . . . ?
C21 C31 C131 N11 -7.3(11) . . . . ?
C21 C31 C131 C141 176.5(7) . . . . ?
C22 C32 C132 N12 -6.2(11) . . . . ?
C22 C32 C132 C142 177.7(7) . . . . ?
C122 N12 C132 C32 1.4(11) . . . . ?
B12 N12 C132 C32 176.8(7) . . . . ?
C122 N12 C132 C142 177.7(6) . . . . ?
B12 N12 C132 C142 -6.9(9) . . . . ?
C23 C33 C133 N13 -2.1(11) . . . . ?
C23 C33 C133 C143 -179.3(8) . . . . ?
C123 N13 C133 C33 -2.0(11) . . . . ?
B13 N13 C133 C33 173.9(7) . . . . ?
C123 N13 C133 C143 175.3(7) . . . . ?
B13 N13 C133 C143 -8.8(10) . . . . ?
C124 N14 C134 C34 5.2(10) . . . . ?
B14 N14 C134 C34 -179.5(6) . . . . ?
C124 N14 C134 C144 178.8(6) . . . . ?
B14 N14 C134 C144 -5.9(9) . . . . ?
C24 C34 C134 N14 -5.8(11) . . . . ?
C24 C34 C134 C144 -179.1(7) . . . . ?
N11 C131 C141 C151 -28.2(10) . . . . ?
C31 C131 C141 C151 148.2(7) . . . . ?
N11 C131 C141 C172 153.5(7) . . . . ?
C31 C131 C141 C172 -30.1(11) . . . . ?
C32 C132 C142 C171 -27.1(11) . . . . ?
N12 C132 C142 C171 156.7(6) . . . . ?
C32 C132 C142 C152 148.1(7) . . . . ?
N12 C132 C142 C152 -28.2(10) . . . . ?
C154 C45 C143 C153 -19.7(10) . . . . ?
C44 C45 C143 C153 160.5(7) . . . . ?
C154 C45 C143 C133 158.6(7) . . . . ?
C44 C45 C143 C133 -21.2(11) . . . . ?
C33 C133 C143 C153 151.3(7) . . . . ?
N13 C133 C143 C153 -25.8(10) . . . . ?
C33 C133 C143 C45 -26.9(11) . . . . ?
N13 C133 C143 C45 155.9(6) . . . . ?
N14 C134 C144 C154 -30.0(10) . . . . ?
C34 C134 C144 C154 143.4(8) . . . . ?
N14 C134 C144 C173 154.8(7) . . . . ?
C34 C134 C144 C173 -31.8(11) . . . . ?
C161 N21 C151 C141 -179.0(6) . . . . ?
B11 N21 C151 C141 21.7(9) . . . . ?
C161 N21 C151 C171 3.0(11) . . . . ?
B11 N21 C151 C171 -156.3(6) . . . . ?
C172 C141 C151 N21 -162.5(7) . . . . ?
C131 C141 C151 N21 19.2(10) . . . . ?
C172 C141 C151 C171 15.6(10) . . . . ?
C131 C141 C151 C171 -162.8(7) . . . . ?
C162 N22 C152 C172 -0.2(11) . . . . ?
B12 N22 C152 C172 -158.5(7) . . . . ?
C162 N22 C152 C142 177.6(7) . . . . ?
B12 N22 C152 C142 19.3(10) . . . . ?
C171 C142 C152 N22 -163.5(6) . . . . ?
C132 C142 C152 N22 21.1(10) . . . . ?
C171 C142 C152 C172 14.3(10) . . . . ?
C132 C142 C152 C172 -161.0(6) . . . . ?
C163 N23 C153 C173 -1.8(11) . . . . ?
B13 N23 C153 C173 -159.3(7) . . . . ?
C163 N23 C153 C143 177.3(7) . . . . ?
B13 N23 C153 C143 19.8(10) . . . . ?
C45 C143 C153 N23 -161.9(6) . . . . ?
C133 C143 C153 N23 19.8(10) . . . . ?
C45 C143 C153 C173 17.1(10) . . . . ?
C133 C143 C153 C173 -161.2(7) . . . . ?
C164 N24 C154 C45 1.7(10) . . . . ?
B14 N24 C154 C45 -155.1(7) . . . . ?
C164 N24 C154 C144 177.7(7) . . . . ?
B14 N24 C154 C144 20.8(9) . . . . ?
C143 C45 C154 N24 -179.6(6) . . . . ?
C44 C45 C154 N24 0.2(10) . . . . ?
C143 C45 C154 C144 4.7(11) . . . . ?
C44 C45 C154 C144 -175.5(7) . . . . ?
C173 C144 C154 N24 -162.7(6) . . . . ?
C134 C144 C154 N24 21.8(10) . . . . ?
C173 C144 C154 C45 13.3(10) . . . . ?
C134 C144 C154 C45 -162.2(7) . . . . ?
C151 N21 C161 N31 -177.6(7) . . . . ?
B11 N21 C161 N31 -18.9(10) . . . . ?
C151 N21 C161 C51 -3.2(10) . . . . ?
B11 N21 C161 C51 155.6(7) . . . . ?
C31A N31 C161 N21 174.8(7) . . . . ?
C111 N31 C161 N21 -10.1(11) . . . . ?
C31A N31 C161 C51 0.4(11) . . . . ?
C111 N31 C161 C51 175.5(7) . . . . ?
C41 C51 C161 N21 0.9(11) . . . . ?
C41 C51 C161 N31 175.4(7) . . . . ?
C112 N32 C162 N22 -16.3(11) . . . . ?
C31B N32 C162 N22 167.0(7) . . . . ?
C112 N32 C162 C52 167.6(7) . . . . ?
C31B N32 C162 C52 -9.0(11) . . . . ?
C152 N22 C162 N32 -176.1(7) . . . . ?
B12 N22 C162 N32 -18.1(11) . . . . ?
C152 N22 C162 C52 0.1(11) . . . . ?
B12 N22 C162 C52 158.1(7) . . . . ?
C42 C52 C162 N32 175.9(7) . . . . ?
C42 C52 C162 N22 -0.2(11) . . . . ?
C113 N33 C163 N23 -12.8(12) . . . . ?
C31C N33 C163 N23 175.8(7) . . . . ?
C113 N33 C163 C53 172.2(7) . . . . ?
C31C N33 C163 C53 0.9(11) . . . . ?
C153 N23 C163 N33 -179.3(7) . . . . ?
B13 N23 C163 N33 -22.2(10) . . . . ?
C153 N23 C163 C53 -4.3(11) . . . . ?
B13 N23 C163 C53 152.8(7) . . . . ?
C43 C53 C163 N33 -177.0(7) . . . . ?
C43 C53 C163 N23 8.2(12) . . . . ?
C154 N24 C164 N34 179.5(7) . . . . ?
B14 N24 C164 N34 -24.3(10) . . . . ?
C154 N24 C164 C54 -2.5(10) . . . . ?
B14 N24 C164 C54 153.6(7) . . . . ?
C174 N34 C164 N24 -8.9(11) . . . . ?
C31D N34 C164 N24 -179.1(7) . . . . ?
C174 N34 C164 C54 173.2(7) . . . . ?
C31D N34 C164 C54 2.9(11) . . . . ?
C44 C54 C164 N24 1.4(11) . . . . ?
C44 C54 C164 N34 179.4(7) . . . . ?
C152 C142 C171 C151 -13.5(10) . . . . ?
C132 C142 C171 C151 161.9(6) . . . . ?
C152 C142 C171 C41 163.1(7) . . . . ?
C132 C142 C171 C41 -21.6(11) . . . . ?
N21 C151 C171 C142 176.4(7) . . . . ?
C141 C151 C171 C142 -1.6(10) . . . . ?
N21 C151 C171 C41 -0.5(10) . . . . ?
C141 C151 C171 C41 -178.4(6) . . . . ?
C51 C41 C171 C142 -178.6(8) . . . . ?
C51 C41 C171 C151 -1.8(11) . . . . ?
C151 C141 C172 C152 -14.7(10) . . . . ?
C131 C141 C172 C152 163.6(7) . . . . ?
C151 C141 C172 C42 161.8(7) . . . . ?
C131 C141 C172 C42 -19.8(11) . . . . ?
N22 C152 C172 C141 177.4(7) . . . . ?
C142 C152 C172 C141 -0.4(10) . . . . ?
N22 C152 C172 C42 0.6(10) . . . . ?
C142 C152 C172 C42 -177.2(6) . . . . ?
C52 C42 C172 C141 -177.5(7) . . . . ?
C52 C42 C172 C152 -0.7(10) . . . . ?
N23 C153 C173 C144 180.0(7) . . . . ?
C143 C153 C173 C144 1.0(11) . . . . ?
N23 C153 C173 C43 3.9(11) . . . . ?
C143 C153 C173 C43 -175.0(7) . . . . ?
C154 C144 C173 C153 -16.1(10) . . . . ?
C134 C144 C173 C153 159.3(7) . . . . ?
C154 C144 C173 C43 159.7(7) . . . . ?
C134 C144 C173 C43 -24.8(11) . . . . ?
C53 C43 C173 C153 0.0(11) . . . . ?
C53 C43 C173 C144 -176.0(7) . . . . ?
C74 C64 C174 N34 175.5(9) . . . . ?
C74 C64 C174 C104 -0.6(15) . . . . ?
C164 N34 C174 C64 -157.4(8) . . . . ?
C31D N34 C174 C64 12.8(13) . . . . ?
C164 N34 C174 C104 18.8(12) . . . . ?
C31D N34 C174 C104 -171.0(8) . . . . ?
C94 C104 C174 C64 5.7(13) . . . . ?
B14 C104 C174 C64 -179.0(8) . . . . ?
C94 C104 C174 N34 -170.6(8) . . . . ?
B14 C104 C174 N34 4.7(12) . . . . ?
B13 O1 B11 C101 26.9(15) . . . . ?
B13 O1 B11 N11 -99.3(12) . . . . ?
B13 O1 B11 N21 147.5(10) . . . . ?
C91 C101 B11 O1 -92.3(9) . . . . ?
C111 C101 B11 O1 86.6(10) . . . . ?
C91 C101 B11 N11 35.2(10) . . . . ?
C111 C101 B11 N11 -145.8(7) . . . . ?
C91 C101 B11 N21 147.1(7) . . . . ?
C111 C101 B11 N21 -34.0(9) . . . . ?
C121 N11 B11 O1 100.6(8) . . . . ?
C131 N11 B11 O1 -72.8(8) . . . . ?
C121 N11 B11 C101 -34.0(9) . . . . ?
C131 N11 B11 C101 152.6(7) . . . . ?
C121 N11 B11 N21 -146.1(7) . . . . ?
C131 N11 B11 N21 40.6(8) . . . . ?
C151 N21 B11 O1 67.0(8) . . . . ?
C161 N21 B11 O1 -92.8(7) . . . . ?
C151 N21 B11 C101 -162.2(6) . . . . ?
C161 N21 B11 C101 38.1(8) . . . . ?
C151 N21 B11 N11 -49.3(8) . . . . ?
C161 N21 B11 N11 150.9(6) . . . . ?
B14 O2 B12 N12 -87.8(13) . . . . ?
B14 O2 B12 C102 39.0(15) . . . . ?
B14 O2 B12 N22 157.8(10) . . . . ?
C122 N12 B12 O2 102.3(8) . . . . ?
C132 N12 B12 O2 -73.1(7) . . . . ?
C122 N12 B12 C102 -31.9(8) . . . . ?
C132 N12 B12 C102 152.6(6) . . . . ?
C122 N12 B12 N22 -143.5(6) . . . . ?
C132 N12 B12 N22 41.1(8) . . . . ?
C112 C102 B12 O2 84.6(8) . . . . ?
C92 C102 B12 O2 -96.5(9) . . . . ?
C112 C102 B12 N12 -146.8(6) . . . . ?
C92 C102 B12 N12 32.1(9) . . . . ?
C112 C102 B12 N22 -34.6(9) . . . . ?
C92 C102 B12 N22 144.4(7) . . . . ?
C162 N22 B12 O2 -89.0(8) . . . . ?
C152 N22 B12 O2 70.0(8) . . . . ?
C162 N22 B12 N12 153.1(6) . . . . ?
C152 N22 B12 N12 -47.9(8) . . . . ?
C162 N22 B12 C102 40.1(9) . . . . ?
C152 N22 B12 C102 -160.9(6) . . . . ?
B11 O1 B13 C103 34.6(15) . . . . ?
B11 O1 B13 N13 -91.3(12) . . . . ?
B11 O1 B13 N23 154.6(10) . . . . ?
C93 C103 B13 O1 -99.3(10) . . . . ?
C113 C103 B13 O1 87.1(10) . . . . ?
C93 C103 B13 N13 29.0(10) . . . . ?
C113 C103 B13 N13 -144.6(7) . . . . ?
C93 C103 B13 N23 141.4(8) . . . . ?
C113 C103 B13 N23 -32.2(9) . . . . ?
C123 N13 B13 O1 105.2(8) . . . . ?
C133 N13 B13 O1 -70.6(8) . . . . ?
C123 N13 B13 C103 -30.3(9) . . . . ?
C133 N13 B13 C103 153.9(6) . . . . ?
C123 N13 B13 N23 -142.1(7) . . . . ?
C133 N13 B13 N23 42.1(8) . . . . ?
C153 N23 B13 O1 68.6(7) . . . . ?
C163 N23 B13 O1 -89.4(7) . . . . ?
C153 N23 B13 C103 -160.1(6) . . . . ?
C163 N23 B13 C103 41.9(9) . . . . ?
C153 N23 B13 N13 -48.6(8) . . . . ?
C163 N23 B13 N13 153.5(6) . . . . ?
B12 O2 B14 C104 22.3(16) . . . . ?
B12 O2 B14 N24 143.2(10) . . . . ?
B12 O2 B14 N14 -102.6(12) . . . . ?
C94 C104 B14 O2 -94.7(10) . . . . ?
C174 C104 B14 O2 90.2(10) . . . . ?
C94 C104 B14 N24 144.2(8) . . . . ?
C174 C104 B14 N24 -30.9(10) . . . . ?
C94 C104 B14 N14 32.2(10) . . . . ?
C174 C104 B14 N14 -142.9(7) . . . . ?
C164 N24 B14 O2 -90.8(7) . . . . ?
C154 N24 B14 O2 66.2(8) . . . . ?
C164 N24 B14 C104 41.3(8) . . . . ?
C154 N24 B14 C104 -161.8(6) . . . . ?
C164 N24 B14 N14 152.6(6) . . . . ?
C154 N24 B14 N14 -50.5(7) . . . . ?
C124 N14 B14 O2 103.9(7) . . . . ?
C134 N14 B14 O2 -71.5(8) . . . . ?
C124 N14 B14 C104 -30.9(8) . . . . ?
C134 N14 B14 C104 153.7(6) . . . . ?
C124 N14 B14 N24 -142.3(6) . . . . ?
C134 N14 B14 N24 42.4(7) . . . . ?
C32C C31C C36C C35C 2.5(16) . . . . ?
N33 C31C C36C C35C -178.5(8) . . . . ?
C34C C35C C36C C31C -1.2(17) . . . . ?
C3Q C1Q C2Q C3Q -2(3) . . . 2_665 ?
C2Q C1Q C3Q C2Q 3(3) . . . 2_665 ?
C035 C02O C03I C03C -1.0(15) . . . . ?
C034 C03C C03I C02O -0.4(15) . . . . ?
C035 C030 C034 C03C -2.0(14) . . . . ?
C035 C030 C034 C036 -179.4(9) . . . . ?
C03I C03C C034 C030 1.9(14) . . . . ?
C03I C03C C034 C036 179.3(9) . . . . ?
C03I C02O C035 C030 0.9(14) . . . . ?
C034 C030 C035 C02O 0.6(14) . . . . ?
C4Y C3Y C2Y C1Y 0.0 . . . . ?
C3Y C2Y C1Y C6Y 0.0 . . . . ?
C3Y C2Y C1Y C7Y -176.0(14) . . . . ?
C2Y C1Y C6Y C5Y 0.0 . . . . ?
C7Y C1Y C6Y C5Y 173(2) . . . . ?
C1Y C6Y C5Y C4Y 0.0 . . . . ?
C6Y C5Y C4Y C3Y 0.0 . . . . ?
C2Y C3Y C4Y C5Y 0.0 . . . . ?
C5P C4P C3P C2P 0.0 . . . . ?
C4P C3P C2P C1P 0.0 . . . . ?
C4P C3P C2P C7P 171(3) . . . . ?
C3P C2P C1P C6P 0.0 . . . . ?
C7P C2P C1P C6P -171(3) . . . . ?
C2P C1P C6P C5P 0.0 . . . . ?
C1P C6P C5P C4P 0.0 . . . . ?
C3P C4P C5P C6P 0.0 . . . . ?
C5Z C4Z C3Z C2Z 0.0 . . . . ?
C5Z C4Z C3Z C7Z 165(4) . . . . ?
C4Z C3Z C2Z C1Z 0.0 . . . . ?
C7Z C3Z C2Z C1Z -166(3) . . . . ?
C3Z C2Z C1Z C6Z 0.0 . . . . ?
C2Z C1Z C6Z C5Z 0.0 . . . . ?
C1Z C6Z C5Z C4Z 0.0 . . . . ?
C3Z C4Z C5Z C6Z 0.0 . . . . ?
C6X C1X C2X C3X -1(2) . . . . ?
C7X C1X C2X C3X 179(2) . . . . ?
C1X C2X C3X C4X -2(2) . . . . ?
C2X C3X C4X C5X 3(4) . . . . ?
C3X C4X C5X C6X -2(4) . . . . ?
C4X C5X C6X C1X -1(4) . . . . ?
C2X C1X C6X C5X 2(4) . . . . ?
C7X C1X C6X C5X -177(3) . . . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -2.111
_refine_diff_density_rms         0.182



