# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mjl17073_0m
_database_code_depnum_ccdc_archive 'CCDC 2218984'
loop_
_audit_author_name
_audit_author_address
'wenxin chu'
;shanghai university
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 N2 O2, 2(Br)'
_chemical_formula_sum            'C36 H28 Br2 N2 O2'
_chemical_formula_weight         680.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 '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                   14.4466(3)
_cell_length_b                   18.0374(3)
_cell_length_c                   17.9239(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.9830(10)
_cell_angle_gamma                90
_cell_volume                     4613.31(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9538
_cell_measurement_theta_min      3.437
_cell_measurement_theta_max      60.601

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.483
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48870
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         60.654
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10569
_reflns_number_gt                8145
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0904P)²+9.3393P]
 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         10569
_refine_ls_number_parameters     568
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1937
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.064
_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 0.55311(4) 0.34588(3) 0.20892(3) 0.05374(16) Uani 1 1 d . . . . .
Br2 Br 0.13399(4) 0.65399(3) 0.38588(3) 0.05457(17) Uani 1 1 d . . . . .
Br3 Br 0.84114(3) 0.86935(3) 0.60120(2) 0.04290(14) Uani 1 1 d . . . . .
O1 O 0.5077(3) 0.5533(2) 0.3734(2) 0.0679(11) Uani 1 1 d . . . . .
O2 O 0.8503(3) 0.8285(3) 0.9949(3) 0.0763(12) Uani 1 1 d . U . . .
N1 N 0.4818(3) 0.6752(3) 0.4514(2) 0.0556(11) Uani 1 1 d . . . . .
N2 N 0.8921(3) 0.7261(2) 0.90049(19) 0.0438(9) Uani 1 1 d . . . . .
C1 C 0.4174(3) 0.5127(3) 0.2289(3) 0.0453(10) Uani 1 1 d . . . . .
H1 H 0.4772 0.4915 0.2458 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3686(4) 0.4926(3) 0.1609(3) 0.0499(11) Uani 1 1 d . . . . .
H2 H 0.3960 0.4590 0.1298 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2787(4) 0.5206(3) 0.1359(3) 0.0480(11) Uani 1 1 d . . . . .
C4 C 0.2248(4) 0.4996(3) 0.0659(3) 0.0600(14) Uani 1 1 d . . . . .
H4 H 0.2512 0.4673 0.0330 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1368(4) 0.5248(4) 0.0456(3) 0.0708(17) Uani 1 1 d . . . . .
H5 H 0.1023 0.5101 -0.0015 0.085 Uiso 1 1 calc R U . . .
C6 C 0.0950(4) 0.5722(4) 0.0926(3) 0.0706(17) Uani 1 1 d . . . . .
H6 H 0.0325 0.5888 0.0777 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1451(4) 0.5947(4) 0.1608(3) 0.0629(14) Uani 1 1 d . . . . .
H7 H 0.1168 0.6266 0.1927 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2381(3) 0.5705(3) 0.1833(3) 0.0479(11) Uani 1 1 d . . . . .
C9 C 0.2921(3) 0.5935(3) 0.2520(2) 0.0446(10) Uani 1 1 d . . . . .
H9 H 0.2673 0.6289 0.2828 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3799(3) 0.5650(3) 0.2746(2) 0.0419(9) Uani 1 1 d . . . . .
C11 C 0.4392(3) 0.5875(3) 0.3452(3) 0.0456(10) Uani 1 1 d . . . . .
C12 C 0.4145(4) 0.6608(3) 0.3814(3) 0.0538(13) Uani 1 1 d . . . . .
H12A H 0.4167 0.7020 0.3453 0.065 Uiso 1 1 calc R U . . .
H12B H 0.3501 0.6579 0.3936 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5565(5) 0.7197(4) 0.4471(4) 0.0786(19) Uani 1 1 d . . . . .
H13 H 0.5616 0.7432 0.4005 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6244(5) 0.7317(4) 0.5077(3) 0.0716(17) Uani 1 1 d . . . . .
H14 H 0.6771 0.7620 0.5035 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6145(4) 0.6990(3) 0.5746(3) 0.0566(13) Uani 1 1 d . . . . .
C16 C 0.5379(5) 0.6546(4) 0.5797(3) 0.0752(18) Uani 1 1 d . . . . .
H16 H 0.5300 0.6325 0.6264 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4714(4) 0.6426(4) 0.5143(3) 0.0720(17) Uani 1 1 d . . . . .
H17 H 0.4193 0.6108 0.5161 0.086 Uiso 1 1 calc R U . . .
C18 C 0.6897(4) 0.7125(3) 0.6407(3) 0.0553(12) Uani 1 1 d . . . . .
H18 H 0.7444 0.7380 0.6317 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6855(4) 0.6921(3) 0.7080(3) 0.0598(14) Uani 1 1 d . . . . .
H19 H 0.6313 0.6659 0.7171 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7601(4) 0.7069(3) 0.7734(3) 0.0480(11) Uani 1 1 d . . . . .
C21 C 0.8427(4) 0.7443(3) 0.7702(2) 0.0455(10) Uani 1 1 d . . . . .
H21 H 0.8550 0.7636 0.7234 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9076(3) 0.7539(3) 0.8346(2) 0.0447(10) Uani 1 1 d . . . . .
H22 H 0.9638 0.7806 0.8320 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8121(4) 0.6896(3) 0.9049(3) 0.0577(14) Uani 1 1 d . . . . .
H23 H 0.8017 0.6703 0.9522 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7454(4) 0.6797(3) 0.8428(3) 0.0595(14) Uani 1 1 d . . . . .
H24 H 0.6890 0.6543 0.8473 0.071 Uiso 1 1 calc R U . . .
C25 C 0.9585(4) 0.7390(3) 0.9701(2) 0.0549(13) Uani 1 1 d . . . . .
H25A H 1.0194 0.7553 0.9571 0.066 Uiso 1 1 calc R U . . .
H25B H 0.9688 0.6921 0.9989 0.066 Uiso 1 1 calc R U . . .
C26 C 0.9227(4) 0.7960(3) 1.0175(3) 0.0591(13) Uani 1 1 d . U . . .
C27 C 0.9850(5) 0.8111(3) 1.0945(3) 0.0634(14) Uani 1 1 d . U . . .
C28 C 0.9518(5) 0.8586(4) 1.1397(4) 0.0705(16) Uani 1 1 d . U . . .
H28 H 0.8927 0.8815 1.1245 0.085 Uiso 1 1 calc R U . . .
C29 C 1.0096(4) 0.8768(3) 1.2174(3) 0.0575(12) Uani 1 1 d . U . . .
C30 C 0.9741(6) 0.9217(4) 1.2633(4) 0.086(2) Uani 1 1 d . U . . .
H30 H 0.9141 0.9441 1.2511 0.104 Uiso 1 1 calc R U . . .
C31 C 1.0329(5) 0.9332(4) 1.3309(4) 0.0842(19) Uani 1 1 d . U . . .
H31 H 1.0128 0.9661 1.3665 0.101 Uiso 1 1 calc R U . . .
C32 C 1.1227(5) 0.8981(4) 1.3502(4) 0.0735(17) Uani 1 1 d . U . . .
H32 H 1.1597 0.9099 1.3973 0.088 Uiso 1 1 calc R U . . .
C33 C 1.1560(6) 0.8503(4) 1.3055(4) 0.0786(18) Uani 1 1 d . U . . .
H33 H 1.2147 0.8262 1.3187 0.094 Uiso 1 1 calc R U . . .
C34 C 1.0913(5) 0.8368(3) 1.2300(4) 0.0672(14) Uani 1 1 d . U . . .
C35 C 1.1253(5) 0.7893(4) 1.1846(4) 0.0833(19) Uani 1 1 d . U . . .
H35 H 1.1847 0.7664 1.1985 0.100 Uiso 1 1 calc R U . . .
C36 C 1.0688(5) 0.7745(4) 1.1145(4) 0.0756(17) Uani 1 1 d . U . . .
H36 H 1.0887 0.7391 1.0811 0.091 Uiso 1 1 calc R U . . .
O3 O 0.6676(3) 0.8691(2) 0.77769(19) 0.0551(9) Uani 1 1 d . . . . .
N3 N 0.7738(2) 0.9911(2) 0.78492(19) 0.0372(7) Uani 1 1 d . . . . .
C37 C 0.5118(3) 0.8380(2) 0.6672(2) 0.0382(9) Uani 1 1 d . . . . .
H37 H 0.5154 0.8141 0.7148 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4364(3) 0.8212(2) 0.6091(2) 0.0385(9) Uani 1 1 d . . . . .
C39 C 0.3649(3) 0.7704(3) 0.6200(3) 0.0513(11) Uani 1 1 d . . . . .
H39 H 0.3665 0.7465 0.6674 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2937(3) 0.7560(3) 0.5620(3) 0.0562(13) Uani 1 1 d . . . . .
H40 H 0.2464 0.7213 0.5692 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2897(3) 0.7916(3) 0.4921(3) 0.0507(11) Uani 1 1 d . . . . .
H41 H 0.2392 0.7813 0.4528 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3573(3) 0.8408(3) 0.4796(3) 0.0465(11) Uani 1 1 d . . . . .
H42 H 0.3541 0.8641 0.4318 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4325(3) 0.8571(3) 0.5383(2) 0.0395(9) Uani 1 1 d . . . . .
C44 C 0.5049(3) 0.9063(3) 0.5276(2) 0.0461(10) Uani 1 1 d . . . . .
H44 H 0.5045 0.9287 0.4796 0.055 Uiso 1 1 calc R U . . .
C45 C 0.5760(3) 0.9223(3) 0.5852(2) 0.0431(10) Uani 1 1 d . . . . .
H45 H 0.6232 0.9568 0.5774 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5793(3) 0.8879(2) 0.6560(2) 0.0365(9) Uani 1 1 d . . . . .
C47 C 0.6528(3) 0.9064(3) 0.7217(2) 0.0398(9) Uani 1 1 d . . . . .
C48 C 0.7070(3) 0.9784(2) 0.7154(2) 0.0391(9) Uani 1 1 d . . . . .
H48A H 0.7412 0.9753 0.6717 0.047 Uiso 1 1 calc R U . . .
H48B H 0.6626 1.0204 0.7068 0.047 Uiso 1 1 calc R U . . .
C49 C 0.7510(3) 1.0351(3) 0.8388(3) 0.0484(11) Uani 1 1 d . . . . .
H49 H 0.6927 1.0606 0.8311 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8117(3) 1.0439(3) 0.9056(3) 0.0491(12) Uani 1 1 d . . . . .
H50 H 0.7951 1.0757 0.9437 0.059 Uiso 1 1 calc R U . . .
C51 C 0.8966(3) 1.0067(2) 0.9177(2) 0.0345(8) Uani 1 1 d . . . . .
C52 C 0.9183(3) 0.9619(2) 0.8600(2) 0.0386(9) Uani 1 1 d . . . . .
H52 H 0.9762 0.9359 0.8660 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8562(3) 0.9550(2) 0.7943(2) 0.0379(9) Uani 1 1 d . . . . .
H53 H 0.8715 0.9243 0.7549 0.045 Uiso 1 1 calc R U . . .
C54 C 0.9590(3) 1.0164(2) 0.9903(2) 0.0378(9) Uani 1 1 d . . . . .
H54 H 0.9386 1.0489 1.0262 0.045 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 C11 1.207(6) . ?
O2 C26 1.212(7) . ?
N1 C17 1.300(8) . ?
N1 C13 1.357(8) . ?
N1 C12 1.485(5) . ?
N2 C22 1.333(5) . ?
N2 C23 1.343(6) . ?
N2 C25 1.469(5) . ?
C1 C2 1.359(7) . ?
C1 C10 1.412(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(7) . ?
C3 C8 1.426(7) . ?
C4 C5 1.345(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(6) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.471(6) . ?
C11 C12 1.539(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.361(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(9) . ?
C15 C18 1.497(7) . ?
C16 C17 1.412(8) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.272(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.487(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(7) . ?
C20 C24 1.384(7) . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.365(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.478(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.549(8) . ?
C27 C28 1.321(9) . ?
C27 C36 1.376(9) . ?
C28 C29 1.543(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.314(10) . ?
C29 C34 1.371(9) . ?
C30 C31 1.382(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.436(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.319(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.538(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.328(9) . ?
C35 C36 1.412(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3 C47 1.200(5) . ?
N3 C49 1.330(5) . ?
N3 C53 1.343(5) . ?
N3 C48 1.471(5) . ?
C37 C46 1.365(6) . ?
C37 C38 1.418(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.416(7) . ?
C38 C43 1.417(6) . ?
C39 C40 1.369(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.420(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(6) . ?
C44 C45 1.369(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.494(5) . ?
C47 C48 1.530(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.379(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(6) . ?
C51 C54 1.473(5) . ?
C52 C53 1.370(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C54 1.321(8) 3_777 ?
C54 H54 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
C17 N1 C13 121.2(5) . . ?
C17 N1 C12 120.2(5) . . ?
C13 N1 C12 118.5(5) . . ?
C22 N2 C23 120.1(4) . . ?
C22 N2 C25 121.0(4) . . ?
C23 N2 C25 118.8(4) . . ?
C2 C1 C10 120.4(5) . . ?
C2 C1 H1 119.8 . . ?
C10 C1 H1 119.8 . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 122.7(5) . . ?
C2 C3 C8 119.0(4) . . ?
C4 C3 C8 118.3(5) . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 C3 119.1(4) . . ?
C9 C8 C3 118.8(4) . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C1 120.1(4) . . ?
C9 C10 C11 122.6(4) . . ?
C1 C10 C11 117.3(4) . . ?
O1 C11 C10 123.3(4) . . ?
O1 C11 C12 119.4(4) . . ?
C10 C11 C12 117.2(4) . . ?
N1 C12 C11 110.0(4) . . ?
N1 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N1 C13 C14 121.9(6) . . ?
N1 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 118.1(6) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 C18 117.5(5) . . ?
C16 C15 C18 122.2(6) . . ?
C15 C16 C17 118.8(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N1 C17 C16 119.6(6) . . ?
N1 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C15 124.5(6) . . ?
C19 C18 H18 117.7 . . ?
C15 C18 H18 117.7 . . ?
C18 C19 C20 124.1(6) . . ?
C18 C19 H19 118.0 . . ?
C20 C19 H19 118.0 . . ?
C21 C20 C24 117.7(4) . . ?
C21 C20 C19 125.4(5) . . ?
C24 C20 C19 116.9(5) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N2 C22 C21 120.5(4) . . ?
N2 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N2 C23 C24 121.4(5) . . ?
N2 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C20 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?
N2 C25 C26 111.0(5) . . ?
N2 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N2 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O2 C26 C25 120.3(5) . . ?
O2 C26 C27 124.4(6) . . ?
C25 C26 C27 115.3(5) . . ?
C28 C27 C36 122.7(6) . . ?
C28 C27 C26 116.4(6) . . ?
C36 C27 C26 120.9(6) . . ?
C27 C28 C29 119.7(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C34 129.2(7) . . ?
C30 C29 C28 119.1(6) . . ?
C34 C29 C28 111.5(5) . . ?
C29 C30 C31 113.2(8) . . ?
C29 C30 H30 123.4 . . ?
C31 C30 H30 123.4 . . ?
C30 C31 C32 123.6(7) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C31 122.9(6) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C34 114.1(7) . . ?
C32 C33 H33 122.9 . . ?
C34 C33 H33 122.9 . . ?
C35 C34 C29 129.0(7) . . ?
C35 C34 C33 114.1(7) . . ?
C29 C34 C33 116.8(6) . . ?
C34 C35 C36 116.7(7) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C27 C36 C35 120.3(7) . . ?
C27 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C49 N3 C53 120.9(3) . . ?
C49 N3 C48 120.3(3) . . ?
C53 N3 C48 118.8(3) . . ?
C46 C37 C38 121.2(4) . . ?
C46 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C43 119.4(4) . . ?
C39 C38 C37 122.0(4) . . ?
C43 C38 C37 118.6(4) . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.9(5) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C44 C43 C38 118.9(4) . . ?
C44 C43 C42 121.9(4) . . ?
C38 C43 C42 119.2(4) . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C37 C46 C45 119.9(4) . . ?
C37 C46 C47 117.8(4) . . ?
C45 C46 C47 122.2(4) . . ?
O3 C47 C46 123.2(4) . . ?
O3 C47 C48 120.7(4) . . ?
C46 C47 C48 116.1(4) . . ?
N3 C48 C47 110.2(3) . . ?
N3 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
N3 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
N3 C49 C50 120.2(4) . . ?
N3 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C51 120.5(4) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 117.6(3) . . ?
C50 C51 C54 119.1(4) . . ?
C52 C51 C54 123.3(4) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
N3 C53 C52 120.8(4) . . ?
N3 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C54 C54 C51 125.4(5) 3_777 . ?
C54 C54 H54 117.3 3_777 . ?
C51 C54 H54 117.3 . . ?

_refine_diff_density_max         1.789
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.106

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_mjl17065_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2218985'
loop_
_audit_author_name
_audit_author_address
'wenxin chu'
;shanghai university
China
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2017-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), C28 H24 N2 O2'
_chemical_formula_sum            'C28 H24 Cl2 N2 O2'
_chemical_formula_weight         491.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   26.4051(17)
_cell_length_b                   11.7620(6)
_cell_length_c                   28.6519(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.083(2)
_cell_angle_gamma                90
_cell_volume                     8357.5(8)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.578
_cell_measurement_theta_min      4.087
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1597 before and 0.0746 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1743 before and 0.0722 after correction.
 The Ratio of minimum to maximum transmission is 0.74.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 167743 reflections, Rint = 0.0960
 (65481 with I > 3sig(I), Rint = 0.0651)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16971
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.993
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11103
_reflns_number_total             16971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         16971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1146P)²+8.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2294
_refine_ls_wR_factor_ref         0.2534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C70(0.5) H70(0.5) C71(0.5) H71(0.5) C70'(0.5) H70'(0.5) C71'(0.5)
 H71'(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C21(H21A,H21B), C36(H36A,H36B), C49(H49A,H49B), C64(H64A,H64B),
 C77(H77A,H77B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66),
  C68(H68), C69(H69), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84), C70(H70), C71(H71), C70'(H70'),
 C71'(H71')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.63163(9) 0.41120(14) 0.70482(6) 0.1079(6) Uani 1 1 d . . . . .
Cl2 Cl 0.76463(7) 0.80783(12) 0.74811(5) 0.0908(5) Uani 1 1 d . . . . .
Cl3 Cl 0.74995(5) 0.60618(10) 1.00857(4) 0.0658(3) Uani 1 1 d . . . . .
Cl4 Cl 0.85603(9) 0.42579(14) 0.80927(5) 0.1131(7) Uani 1 1 d . . . . .
Cl5 Cl 0.93696(5) 0.51722(10) 0.59095(4) 0.0616(3) Uani 1 1 d . . . . .
Cl6 Cl 0.56059(6) 1.00479(11) 0.41346(4) 0.0751(4) Uani 1 1 d . . . . .
O1 O 0.39958(16) 0.5024(3) 0.78281(12) 0.0852(12) Uani 1 1 d . . . . .
O2 O 0.52970(12) 0.6714(3) 0.42693(10) 0.0588(8) Uani 1 1 d . . . . .
N1 N 0.47159(16) 0.6589(3) 0.78284(11) 0.0544(9) Uani 1 1 d . . . . .
N2 N 0.59077(13) 0.7529(2) 0.51541(10) 0.0369(7) Uani 1 1 d . . . . .
C1 C 0.35536(17) 0.4506(4) 0.85619(15) 0.0487(10) Uani 1 1 d . . . . .
H1 H 0.3454 0.4036 0.8275 0.058 Uiso 1 1 calc R . . . .
C2 C 0.33389(18) 0.4308(4) 0.89306(16) 0.0587(11) Uani 1 1 d . . . . .
H2 H 0.3091 0.3702 0.8898 0.070 Uiso 1 1 calc R . . . .
C3 C 0.34854(19) 0.4997(4) 0.93503(16) 0.0599(12) Uani 1 1 d . . . . .
H3 H 0.3334 0.4863 0.9602 0.072 Uiso 1 1 calc R . . . .
C4 C 0.3849(2) 0.5874(4) 0.94045(15) 0.0578(12) Uani 1 1 d . . . . .
H4 H 0.3950 0.6338 0.9694 0.069 Uiso 1 1 calc R . . . .
C5 C 0.40659(19) 0.6075(3) 0.90346(13) 0.0501(10) Uani 1 1 d . . . . .
H5 H 0.4317 0.6676 0.9071 0.060 Uiso 1 1 calc R . . . .
C6 C 0.39169(17) 0.5399(3) 0.86113(13) 0.0443(9) Uani 1 1 d . . . . .
C7 C 0.41312(18) 0.5601(4) 0.82004(14) 0.0493(10) Uani 1 1 d . . . . .
C8 C 0.4515(2) 0.6585(4) 0.82525(14) 0.0588(12) Uani 1 1 d . . . . .
H8A H 0.4328 0.7310 0.8260 0.071 Uiso 1 1 calc R . . . .
H8B H 0.4823 0.6515 0.8568 0.071 Uiso 1 1 calc R . . . .
C9 C 0.44645(19) 0.7227(4) 0.74226(14) 0.0579(12) Uani 1 1 d . . . . .
H9 H 0.4158 0.7668 0.7408 0.069 Uiso 1 1 calc R . . . .
C10 C 0.46529(18) 0.7238(4) 0.70289(14) 0.0541(11) Uani 1 1 d . . . . .
H10 H 0.4478 0.7695 0.6746 0.065 Uiso 1 1 calc R . . . .
C11 C 0.50957(17) 0.6587(4) 0.70429(13) 0.0471(10) Uani 1 1 d . . . . .
C12 C 0.53312(18) 0.5909(4) 0.74566(14) 0.0518(10) Uani 1 1 d . . . . .
H12 H 0.5624 0.5426 0.7470 0.062 Uiso 1 1 calc R . . . .
C13 C 0.5144(2) 0.5933(4) 0.78463(14) 0.0555(11) Uani 1 1 d . . . . .
H13 H 0.5315 0.5484 0.8133 0.067 Uiso 1 1 calc R . . . .
C14 C 0.53416(17) 0.6618(4) 0.66492(13) 0.0498(10) Uani 1 1 d . . . . .
H14 H 0.5601 0.6053 0.6657 0.060 Uiso 1 1 calc R . . . .
C15 C 0.52244(17) 0.7377(3) 0.62884(13) 0.0438(9) Uani 1 1 d . . . . .
H15 H 0.4961 0.7937 0.6277 0.053 Uiso 1 1 calc R . . . .
C16 C 0.54740(16) 0.7413(3) 0.59032(12) 0.0399(8) Uani 1 1 d . . . . .
C17 C 0.53009(16) 0.8231(3) 0.55257(12) 0.0415(9) Uani 1 1 d . . . . .
H17 H 0.5031 0.8763 0.5526 0.050 Uiso 1 1 calc R . . . .
C18 C 0.55183(16) 0.8268(3) 0.51574(12) 0.0401(8) Uani 1 1 d . . . . .
H18 H 0.5394 0.8819 0.4901 0.048 Uiso 1 1 calc R . . . .
C19 C 0.60855(17) 0.6730(3) 0.55107(13) 0.0441(9) Uani 1 1 d . . . . .
H19 H 0.6357 0.6209 0.5502 0.053 Uiso 1 1 calc R . . . .
C20 C 0.58765(17) 0.6669(3) 0.58859(13) 0.0439(9) Uani 1 1 d . . . . .
H20 H 0.6008 0.6110 0.6138 0.053 Uiso 1 1 calc R . . . .
C21 C 0.61292(16) 0.7581(3) 0.47467(12) 0.0409(9) Uani 1 1 d . . . . .
H21A H 0.6472 0.7151 0.4841 0.049 Uiso 1 1 calc R . . . .
H21B H 0.6205 0.8381 0.4686 0.049 Uiso 1 1 calc R . . . .
C22 C 0.57242(16) 0.7071(3) 0.42731(13) 0.0406(9) Uani 1 1 d . . . . .
C23 C 0.58895(16) 0.7043(3) 0.38252(13) 0.0425(9) Uani 1 1 d . . . . .
C24 C 0.56023(17) 0.6349(4) 0.34306(14) 0.0498(10) Uani 1 1 d . . . . .
H24 H 0.5311 0.5902 0.3451 0.060 Uiso 1 1 calc R . . . .
C25 C 0.57430(19) 0.6312(4) 0.30071(15) 0.0580(12) Uani 1 1 d . . . . .
H25 H 0.5553 0.5820 0.2742 0.070 Uiso 1 1 calc R . . . .
C26 C 0.61562(19) 0.6983(4) 0.29669(14) 0.0559(11) Uani 1 1 d . . . . .
H26 H 0.6244 0.6963 0.2672 0.067 Uiso 1 1 calc R . . . .
C27 C 0.64407(19) 0.7680(4) 0.33553(15) 0.0553(11) Uani 1 1 d . . . . .
H27 H 0.6723 0.8145 0.3327 0.066 Uiso 1 1 calc R . . . .
C28 C 0.63159(16) 0.7705(3) 0.37882(13) 0.0458(9) Uani 1 1 d . . . . .
H28 H 0.6519 0.8169 0.4059 0.055 Uiso 1 1 calc R . . . .
O3 O 0.60626(12) 0.1032(3) 0.89824(10) 0.0678(9) Uani 1 1 d . . . . .
O4 O 0.89158(12) 0.1656(3) 0.61181(10) 0.0659(9) Uani 1 1 d . . . . .
N3 N 0.70736(13) 0.1012(3) 0.89805(11) 0.0467(8) Uani 1 1 d . . . . .
N4 N 0.78965(13) 0.1752(3) 0.61049(10) 0.0417(7) Uani 1 1 d . . . . .
C29 C 0.57133(17) 0.0985(4) 0.97984(15) 0.0507(10) Uani 1 1 d . . . . .
H29 H 0.5449 0.0919 0.9476 0.061 Uiso 1 1 calc R . . . .
C30 C 0.55574(19) 0.1025(4) 1.02164(16) 0.0551(11) Uani 1 1 d . . . . .
H30 H 0.5186 0.0987 1.0178 0.066 Uiso 1 1 calc R . . . .
C31 C 0.5934(2) 0.1117(3) 1.06795(16) 0.0534(11) Uani 1 1 d . . . . .
H31 H 0.5824 0.1165 1.0962 0.064 Uiso 1 1 calc R . . . .
C32 C 0.6480(2) 0.1140(3) 1.07389(15) 0.0525(11) Uani 1 1 d . . . . .
H32 H 0.6742 0.1179 1.1063 0.063 Uiso 1 1 calc R . . . .
C33 C 0.66412(17) 0.1109(3) 1.03273(13) 0.0450(9) Uani 1 1 d . . . . .
H33 H 0.7014 0.1133 1.0368 0.054 Uiso 1 1 calc R . . . .
C34 C 0.62554(17) 0.1041(3) 0.98549(13) 0.0438(9) Uani 1 1 d . . . . .
C35 C 0.63992(17) 0.1026(3) 0.93935(13) 0.0457(9) Uani 1 1 d . . . . .
C36 C 0.69971(17) 0.0976(4) 0.94603(13) 0.0579(12) Uani 1 1 d . . . . .
H36A H 0.7186 0.1626 0.9666 0.069 Uiso 1 1 calc R . . . .
H36B H 0.7155 0.0266 0.9636 0.069 Uiso 1 1 calc R . . . .
C37 C 0.7165(2) 0.1995(4) 0.88024(16) 0.0706(14) Uani 1 1 d . . . . .
H37 H 0.7164 0.2673 0.8982 0.085 Uiso 1 1 calc R . . . .
C38 C 0.7263(2) 0.2058(4) 0.83584(16) 0.0706(15) Uani 1 1 d . . . . .
H38 H 0.7339 0.2770 0.8240 0.085 Uiso 1 1 calc R . . . .
C39 C 0.72501(16) 0.1081(3) 0.80889(13) 0.0445(9) Uani 1 1 d . . . . .
C40 C 0.71129(19) 0.0087(4) 0.82681(16) 0.0582(12) Uani 1 1 d . . . . .
H40 H 0.7076 -0.0593 0.8081 0.070 Uiso 1 1 calc R . . . .
C41 C 0.70295(19) 0.0068(4) 0.87130(15) 0.0584(12) Uani 1 1 d . . . . .
H41 H 0.6939 -0.0628 0.8833 0.070 Uiso 1 1 calc R . . . .
C42 C 0.73775(17) 0.1052(4) 0.76272(13) 0.0491(10) Uani 1 1 d . . . . .
H42 H 0.7306 0.0364 0.7442 0.059 Uiso 1 1 calc R . . . .
C43 C 0.75809(18) 0.1891(4) 0.74514(13) 0.0547(11) Uani 1 1 d . . . . .
H43 H 0.7647 0.2588 0.7630 0.066 Uiso 1 1 calc R . . . .
C44 C 0.77140(17) 0.1826(3) 0.69937(13) 0.0462(9) Uani 1 1 d . . . . .
C45 C 0.7814(2) 0.2803(4) 0.67717(15) 0.0605(12) Uani 1 1 d . . . . .
H45 H 0.7822 0.3516 0.6930 0.073 Uiso 1 1 calc R . . . .
C46 C 0.79027(19) 0.2761(4) 0.63283(15) 0.0565(11) Uani 1 1 d . . . . .
H46 H 0.7968 0.3441 0.6179 0.068 Uiso 1 1 calc R . . . .
C47 C 0.78353(17) 0.0780(3) 0.63187(13) 0.0471(9) Uani 1 1 d . . . . .
H47 H 0.7855 0.0075 0.6164 0.056 Uiso 1 1 calc R . . . .
C48 C 0.77431(17) 0.0797(3) 0.67657(14) 0.0479(10) Uani 1 1 d . . . . .
H48 H 0.7700 0.0103 0.6917 0.058 Uiso 1 1 calc R . . . .
C49 C 0.79906(17) 0.1699(4) 0.56240(13) 0.0481(10) Uani 1 1 d . . . . .
H49A H 0.7850 0.2400 0.5431 0.058 Uiso 1 1 calc R . . . .
H49B H 0.7792 0.1044 0.5429 0.058 Uiso 1 1 calc R . . . .
C50 C 0.85862(17) 0.1579(3) 0.57052(13) 0.0439(9) Uani 1 1 d . . . . .
C51 C 0.87320(18) 0.1363(3) 0.52534(14) 0.0471(10) Uani 1 1 d . . . . .
C52 C 0.83519(19) 0.1317(4) 0.47779(14) 0.0517(10) Uani 1 1 d . . . . .
H52 H 0.7979 0.1394 0.4730 0.062 Uiso 1 1 calc R . . . .
C53 C 0.8520(2) 0.1159(4) 0.43716(16) 0.0601(12) Uani 1 1 d . . . . .
H53 H 0.8260 0.1137 0.4046 0.072 Uiso 1 1 calc R . . . .
C54 C 0.9058(2) 0.1034(3) 0.44395(17) 0.0595(13) Uani 1 1 d . . . . .
H54 H 0.9169 0.0928 0.4160 0.071 Uiso 1 1 calc R . . . .
C55 C 0.9434(2) 0.1061(4) 0.49083(18) 0.0617(12) Uani 1 1 d . . . . .
H55 H 0.9805 0.0966 0.4954 0.074 Uiso 1 1 calc R . . . .
C56 C 0.92749(19) 0.1227(4) 0.53190(16) 0.0547(11) Uani 1 1 d . . . . .
H56 H 0.9537 0.1247 0.5644 0.066 Uiso 1 1 calc R . . . .
O5 O 0.9063(2) 0.0473(4) 0.78480(14) 0.1172(18) Uani 1 1 d . . . . .
O6 O 1.03064(12) 0.1525(3) 0.43491(10) 0.0555(7) Uani 1 1 d . . . . .
N5 N 0.97164(15) 0.2187(3) 0.78797(11) 0.0552(9) Uani 1 1 d . . . . .
N6 N 1.09359(14) 0.2484(3) 0.51982(10) 0.0434(8) Uani 1 1 d . . . . .
C57 C 0.85958(19) -0.0205(4) 0.85389(15) 0.0568(11) Uani 1 1 d . . . . .
H57 H 0.8494 -0.0604 0.8232 0.068 Uiso 1 1 calc R . . . .
C58 C 0.83778(19) -0.0512(4) 0.88970(17) 0.0614(12) Uani 1 1 d . . . . .
H58 H 0.8130 -0.1126 0.8839 0.074 Uiso 1 1 calc R . . . .
C59 C 0.8525(2) 0.0087(4) 0.93404(17) 0.0634(13) Uani 1 1 d . . . . .
H59 H 0.8369 -0.0106 0.9583 0.076 Uiso 1 1 calc R . . . .
C60 C 0.8890(2) 0.0949(4) 0.94315(15) 0.0592(12) Uani 1 1 d . . . . .
H60 H 0.8992 0.1341 0.9740 0.071 Uiso 1 1 calc R . . . .
C61 C 0.9116(2) 0.1259(4) 0.90784(14) 0.0537(11) Uani 1 1 d . . . . .
H61 H 0.9372 0.1858 0.9144 0.064 Uiso 1 1 calc R . . . .
C62 C 0.89620(17) 0.0682(3) 0.86265(13) 0.0461(9) Uani 1 1 d . . . . .
C63 C 0.91720(19) 0.1002(4) 0.82241(14) 0.0564(11) Uani 1 1 d . . . . .
C64 C 0.95227(17) 0.2041(4) 0.83013(13) 0.0486(10) Uani 1 1 d . . . . .
H64A H 0.9314 0.2720 0.8331 0.058 Uiso 1 1 calc R . . . .
H64B H 0.9834 0.1962 0.8613 0.058 Uiso 1 1 calc R . . . .
C65 C 0.9456(2) 0.2839(4) 0.74929(14) 0.0695(14) Uani 1 1 d . . . . .
H65 H 0.9149 0.3260 0.7493 0.083 Uiso 1 1 calc R . . . .
C66 C 0.9630(3) 0.2905(6) 0.70915(16) 0.099(2) Uani 1 1 d . . . . .
H66 H 0.9441 0.3374 0.6817 0.119 Uiso 1 1 calc R . . . .
C67 C 1.0079(3) 0.2295(8) 0.7082(2) 0.118(3) Uani 1 1 d . . . . .
C68 C 1.0328(2) 0.1643(6) 0.7488(2) 0.098(2) Uani 1 1 d . . . . .
H68 H 1.0639 0.1220 0.7501 0.117 Uiso 1 1 calc R . . . .
C69 C 1.0143(2) 0.1580(5) 0.78806(17) 0.0710(14) Uani 1 1 d . . . . .
H69 H 1.0321 0.1101 0.8155 0.085 Uiso 1 1 calc R . . . .
C72 C 1.0549(3) 0.2514(5) 0.59794(19) 0.0794(18) Uani 1 1 d . . . . .
C73 C 1.0353(2) 0.3249(4) 0.55796(18) 0.0674(14) Uani 1 1 d . . . . .
H73 H 1.0080 0.3780 0.5574 0.081 Uiso 1 1 calc R . . . .
C74 C 1.05448(18) 0.3226(4) 0.51936(16) 0.0524(10) Uani 1 1 d . . . . .
H74 H 1.0403 0.3733 0.4922 0.063 Uiso 1 1 calc R . . . .
C75 C 1.1142(2) 0.1749(4) 0.55783(14) 0.0592(12) Uani 1 1 d . . . . .
H75 H 1.1417 0.1229 0.5578 0.071 Uiso 1 1 calc R . . . .
C76 C 1.0948(3) 0.1765(4) 0.59659(17) 0.0779(17) Uani 1 1 d . . . . .
H76 H 1.1093 0.1247 0.6233 0.093 Uiso 1 1 calc R . . . .
C77 C 1.11381(16) 0.2444(3) 0.47795(12) 0.0427(9) Uani 1 1 d . . . . .
H77A H 1.1491 0.2051 0.4884 0.051 Uiso 1 1 calc R . . . .
H77B H 1.1191 0.3228 0.4679 0.051 Uiso 1 1 calc R . . . .
C78 C 1.07396(16) 0.1817(3) 0.43393(12) 0.0402(8) Uani 1 1 d . . . . .
C79 C 1.09147(16) 0.1608(3) 0.39053(12) 0.0417(9) Uani 1 1 d . . . . .
C80 C 1.06083(18) 0.0875(4) 0.35367(13) 0.0514(10) Uani 1 1 d . . . . .
H80 H 1.0300 0.0511 0.3567 0.062 Uiso 1 1 calc R . . . .
C81 C 1.07580(18) 0.0675(4) 0.31173(14) 0.0548(11) Uani 1 1 d . . . . .
H81 H 1.0551 0.0171 0.2864 0.066 Uiso 1 1 calc R . . . .
C82 C 1.12011(19) 0.1203(4) 0.30733(14) 0.0564(11) Uani 1 1 d . . . . .
H82 H 1.1297 0.1078 0.2787 0.068 Uiso 1 1 calc R . . . .
C83 C 1.15084(17) 0.1917(4) 0.34439(14) 0.0516(10) Uani 1 1 d . . . . .
H83 H 1.1819 0.2271 0.3414 0.062 Uiso 1 1 calc R . . . .
C84 C 1.13688(16) 0.2125(3) 0.38587(13) 0.0441(9) Uani 1 1 d . . . . .
H84 H 1.1583 0.2620 0.4112 0.053 Uiso 1 1 calc R . . . .
C70 C 1.0380(4) 0.2052(8) 0.6734(3) 0.044(2) Uani 0.5 1 d . . P A 1
H70 H 1.0655 0.1491 0.6800 0.052 Uiso 0.5 1 calc R . P A 1
C71 C 1.0223(4) 0.2723(7) 0.6300(3) 0.0339(16) Uani 0.5 1 d . . P A 1
H71 H 0.9935 0.3257 0.6221 0.041 Uiso 0.5 1 calc R . P A 1
C70' C 1.0115(4) 0.2765(9) 0.6579(4) 0.054(2) Uani 0.5 1 d . . P A 2
H70' H 0.9889 0.3326 0.6372 0.064 Uiso 0.5 1 calc R . P A 2
C71' C 1.0485(4) 0.2281(9) 0.6503(4) 0.052(2) Uani 0.5 1 d . . P A 2
H71' H 1.0723 0.1791 0.6743 0.063 Uiso 0.5 1 calc R . P A 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
O1 C7 1.210(4) . ?
O2 C22 1.200(4) . ?
N1 C8 1.483(4) . ?
N1 C9 1.351(6) . ?
N1 C13 1.354(6) . ?
N2 C18 1.348(5) . ?
N2 C19 1.348(4) . ?
N2 C21 1.476(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C1 C6 1.396(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C7 1.490(5) . ?
C7 C8 1.513(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 C12 1.386(6) . ?
C11 C14 1.483(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.320(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.467(4) . ?
C16 C17 1.402(5) . ?
C16 C20 1.391(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.369(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.532(5) . ?
C22 C23 1.491(4) . ?
C23 C24 1.390(5) . ?
C23 C28 1.402(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9500 . ?
O3 C35 1.208(5) . ?
O4 C50 1.208(5) . ?
N3 C36 1.457(4) . ?
N3 C37 1.319(6) . ?
N3 C41 1.332(5) . ?
N4 C46 1.346(5) . ?
N4 C47 1.333(5) . ?
N4 C49 1.483(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(5) . ?
C29 C34 1.386(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C34 C35 1.496(5) . ?
C35 C36 1.525(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.384(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 C40 1.374(6) . ?
C39 C42 1.473(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.305(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.472(5) . ?
C44 C45 1.382(5) . ?
C44 C48 1.391(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.383(5) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.515(6) . ?
C50 C51 1.494(5) . ?
C51 C52 1.388(6) . ?
C51 C56 1.389(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(5) . ?
C56 H56 0.9500 . ?
O5 C63 1.190(5) . ?
O6 C78 1.204(4) . ?
N5 C64 1.475(4) . ?
N5 C65 1.328(6) . ?
N5 C69 1.333(6) . ?
N6 C74 1.349(5) . ?
N6 C75 1.350(5) . ?
N6 C77 1.472(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(6) . ?
C57 C62 1.385(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.361(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(5) . ?
C62 C63 1.489(5) . ?
C63 C64 1.503(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C66 1.380(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.393(11) . ?
C67 C68 1.361(11) . ?
C67 C70 1.503(11) . ?
C67 C70' 1.578(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.373(6) . ?
C69 H69 0.9500 . ?
C72 C73 1.386(8) . ?
C72 C76 1.385(8) . ?
C72 C71 1.480(9) . ?
C72 C71' 1.591(13) . ?
C73 H73 0.9500 . ?
C73 C74 1.365(6) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.373(6) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.527(5) . ?
C78 C79 1.488(5) . ?
C79 C80 1.388(5) . ?
C79 C84 1.391(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.408(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.369(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.378(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.382(5) . ?
C84 H84 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.409(10) . ?
C71 H71 0.9500 . ?
C70' H70' 0.9500 . ?
C70' C71' 1.211(13) . ?
C71' H71' 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
C9 N1 C8 119.9(4) . . ?
C9 N1 C13 120.4(3) . . ?
C13 N1 C8 119.7(4) . . ?
C18 N2 C19 120.8(3) . . ?
C18 N2 C21 119.3(3) . . ?
C19 N2 C21 119.9(3) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.9(4) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 118.3(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 121.8(4) . . ?
O1 C7 C6 122.0(4) . . ?
O1 C7 C8 120.1(3) . . ?
C6 C7 C8 117.9(3) . . ?
N1 C8 C7 109.7(3) . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 H9 120.0 . . ?
N1 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C14 123.3(4) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C14 118.7(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
N1 C13 C12 120.8(4) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C11 C14 H14 117.7 . . ?
C15 C14 C11 124.5(4) . . ?
C15 C14 H14 117.7 . . ?
C14 C15 H15 117.9 . . ?
C14 C15 C16 124.3(4) . . ?
C16 C15 H15 117.9 . . ?
C17 C16 C15 119.2(3) . . ?
C20 C16 C15 123.7(3) . . ?
C20 C16 C17 117.1(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
N2 C18 C17 120.6(3) . . ?
N2 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C19 H19 119.9 . . ?
N2 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C16 C20 H20 119.5 . . ?
C19 C20 C16 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
N2 C21 H21A 109.7 . . ?
N2 C21 H21B 109.7 . . ?
N2 C21 C22 109.8(3) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
O2 C22 C21 120.9(3) . . ?
O2 C22 C23 122.4(3) . . ?
C23 C22 C21 116.7(3) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C28 119.5(3) . . ?
C28 C23 C22 122.2(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C37 N3 C36 119.6(4) . . ?
C37 N3 C41 120.0(3) . . ?
C41 N3 C36 120.4(4) . . ?
C46 N4 C49 120.0(3) . . ?
C47 N4 C46 121.4(3) . . ?
C47 N4 C49 118.5(3) . . ?
C30 C29 H29 120.1 . . ?
C34 C29 H29 120.1 . . ?
C34 C29 C30 119.7(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 119.9(3) . . ?
C29 C34 C35 117.5(3) . . ?
C33 C34 C35 122.6(4) . . ?
O3 C35 C34 122.5(4) . . ?
O3 C35 C36 120.4(3) . . ?
C34 C35 C36 117.1(3) . . ?
N3 C36 C35 110.7(3) . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N3 C37 H37 119.4 . . ?
N3 C37 C38 121.3(4) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C42 123.5(4) . . ?
C40 C39 C38 117.3(3) . . ?
C40 C39 C42 119.1(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(4) . . ?
C41 C40 H40 119.7 . . ?
N3 C41 C40 120.9(4) . . ?
N3 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C39 C42 H42 117.3 . . ?
C43 C42 C39 125.5(4) . . ?
C43 C42 H42 117.3 . . ?
C42 C43 H43 118.0 . . ?
C42 C43 C44 124.1(4) . . ?
C44 C43 H43 118.0 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 C48 117.2(3) . . ?
C48 C44 C43 122.2(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
N4 C46 C45 119.6(4) . . ?
N4 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
N4 C47 H47 120.0 . . ?
N4 C47 C48 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C44 C48 H48 119.9 . . ?
C47 C48 C44 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
N4 C49 C50 110.9(3) . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
O4 C50 C49 120.3(3) . . ?
O4 C50 C51 123.3(4) . . ?
C51 C50 C49 116.5(3) . . ?
C52 C51 C50 122.8(4) . . ?
C52 C51 C56 119.5(4) . . ?
C56 C51 C50 117.6(4) . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(4) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.3(5) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.9(4) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C65 N5 C64 121.7(4) . . ?
C65 N5 C69 120.4(4) . . ?
C69 N5 C64 117.8(4) . . ?
C74 N6 C75 121.2(3) . . ?
C74 N6 C77 120.2(3) . . ?
C75 N6 C77 118.6(3) . . ?
C58 C57 H57 119.9 . . ?
C62 C57 H57 119.9 . . ?
C62 C57 C58 120.3(4) . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.3(5) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.3(4) . . ?
C62 C61 H61 120.4 . . ?
C57 C62 C61 119.8(4) . . ?
C57 C62 C63 118.2(4) . . ?
C61 C62 C63 122.0(4) . . ?
O5 C63 C62 122.0(4) . . ?
O5 C63 C64 120.2(4) . . ?
C62 C63 C64 117.7(3) . . ?
N5 C64 C63 110.1(3) . . ?
N5 C64 H64A 109.6 . . ?
N5 C64 H64B 109.6 . . ?
C63 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
N5 C65 H65 119.9 . . ?
N5 C65 C66 120.2(6) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.1(6) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 C70 139.5(7) . . ?
C66 C67 C70' 99.1(7) . . ?
C68 C67 C66 116.0(5) . . ?
C68 C67 C70 104.4(8) . . ?
C68 C67 C70' 144.6(8) . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.8(6) . . ?
C69 C68 H68 119.1 . . ?
N5 C69 C68 120.5(6) . . ?
N5 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C73 C72 C71 106.1(6) . . ?
C73 C72 C71' 139.2(6) . . ?
C76 C72 C73 116.5(4) . . ?
C76 C72 C71 137.3(6) . . ?
C76 C72 C71' 104.2(6) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.3(5) . . ?
C74 C73 H73 119.3 . . ?
N6 C74 C73 120.0(4) . . ?
N6 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
N6 C75 H75 120.5 . . ?
N6 C75 C76 119.0(5) . . ?
C76 C75 H75 120.5 . . ?
C72 C76 H76 119.0 . . ?
C75 C76 C72 122.0(5) . . ?
C75 C76 H76 119.0 . . ?
N6 C77 H77A 109.6 . . ?
N6 C77 H77B 109.6 . . ?
N6 C77 C78 110.4(3) . . ?
H77A C77 H77B 108.1 . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
O6 C78 C77 120.6(3) . . ?
O6 C78 C79 122.8(3) . . ?
C79 C78 C77 116.5(3) . . ?
C80 C79 C78 118.1(3) . . ?
C80 C79 C84 119.7(3) . . ?
C84 C79 C78 122.2(3) . . ?
C79 C80 H80 120.3 . . ?
C79 C80 C81 119.5(4) . . ?
C81 C80 H80 120.3 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.1(4) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 119.9 . . ?
C81 C82 C83 120.1(3) . . ?
C83 C82 H82 119.9 . . ?
C82 C83 H83 119.7 . . ?
C82 C83 C84 120.7(4) . . ?
C84 C83 H83 119.7 . . ?
C79 C84 H84 120.0 . . ?
C83 C84 C79 119.9(4) . . ?
C83 C84 H84 120.0 . . ?
C67 C70 H70 122.8 . . ?
C71 C70 C67 114.5(8) . . ?
C71 C70 H70 122.8 . . ?
C72 C71 H71 123.4 . . ?
C70 C71 C72 113.3(9) . . ?
C70 C71 H71 123.4 . . ?
C67 C70' H70' 126.1 . . ?
C71' C70' C67 107.8(12) . . ?
C71' C70' H70' 126.1 . . ?
C72 C71' H71' 121.9 . . ?
C70' C71' C72 116.1(12) . . ?
C70' C71' H71' 121.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.255 0.250 -0.479 635.3 219.2 ?
2 0.745 -0.250 -0.239 635.3 219.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
