# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ga_90304a_a
_audit_block_doi                 10.5517/ccdc.csd.cc22zj3q
_database_code_depnum_ccdc_archive 'CCDC 1935953'
loop_
_audit_author_name
_audit_author_address
Xr
;Shanghai university
China
;
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H28 Br N O2'
_chemical_formula_weight         526.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   9.0124(3)
_cell_length_b                   15.8289(4)
_cell_length_c                   19.3114(6)
_cell_angle_alpha                74.1180(10)
_cell_angle_beta                 87.1980(10)
_cell_angle_gamma                76.0350(10)
_cell_volume                     2570.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2222
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      30.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.575
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34138
_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            31426
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.736
_diffrn_reflns_theta_max         57.497
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10671
_reflns_number_gt                9116
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0471P)²+1.1498P] 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         10671
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.16934(4) 0.67143(2) 0.51968(2) 0.06966(10) Uani 1 1 d . . . . .
N1 N 0.2022(2) 0.98330(11) 0.25840(9) 0.0498(4) Uani 1 1 d . . . . .
O1 O 0.20919(16) 0.89190(8) 0.18292(7) 0.0467(3) Uani 1 1 d . . . . .
O2 O 0.67496(19) 1.08450(15) 0.14469(10) 0.0769(5) Uani 1 1 d . . . . .
C1 C 0.2118(2) 0.97224(12) 0.19632(10) 0.0428(4) Uani 1 1 d . . . . .
C2 C 0.2300(2) 1.04093(13) 0.12632(10) 0.0462(4) Uani 1 1 d . . . . .
C3 C 0.2152(2) 0.98978(14) 0.07241(10) 0.0490(4) Uani 1 1 d . . . . .
C4 C 0.2101(2) 0.90600(13) 0.10726(10) 0.0452(4) Uani 1 1 d . . . . .
C5 C 0.3929(2) 1.05716(14) 0.12365(11) 0.0517(5) Uani 1 1 d . . . . .
H5A H 0.465210 0.999539 0.142003 0.062 Uiso 1 1 calc R U . . .
H5B H 0.417573 1.081536 0.073843 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4124(2) 1.12052(13) 0.16610(11) 0.0482(4) Uani 1 1 d . . . . .
C7 C 0.2943(2) 1.17751(13) 0.18573(12) 0.0540(5) Uani 1 1 d . . . . .
H7 H 0.314218 1.217508 0.209461 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1317(2) 1.18036(14) 0.17153(14) 0.0590(5) Uani 1 1 d . . . . .
H8A H 0.075910 1.243018 0.154688 0.071 Uiso 1 1 calc R U . . .
H8B H 0.086862 1.153680 0.216436 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1115(2) 1.13119(14) 0.11648(13) 0.0572(5) Uani 1 1 d . . . . .
H9A H 0.120046 1.169594 0.068512 0.069 Uiso 1 1 calc R U . . .
H9B H 0.009809 1.120076 0.120529 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1912(2) 0.90994(12) 0.31877(10) 0.0448(4) Uani 1 1 d . . . . .
C11 C 0.3258(2) 0.85842(14) 0.35693(11) 0.0523(5) Uani 1 1 d . . . . .
C12 C 0.3155(3) 0.78890(15) 0.41746(11) 0.0561(5) Uani 1 1 d . . . . .
H12 H 0.403729 0.753380 0.443163 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1759(3) 0.77215(13) 0.43969(10) 0.0516(5) Uani 1 1 d . . . . .
C14 C 0.0435(3) 0.82487(14) 0.40360(11) 0.0537(5) Uani 1 1 d . . . . .
H14 H -0.050383 0.813648 0.420133 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0495(2) 0.89485(13) 0.34255(11) 0.0493(4) Uani 1 1 d . . . . .
C16 C 0.4766(3) 0.8790(2) 0.33216(16) 0.0829(8) Uani 1 1 d . . . . .
H16A H 0.472223 0.941180 0.328764 0.124 Uiso 1 1 calc R U . . .
H16B H 0.498628 0.868078 0.285791 0.124 Uiso 1 1 calc R U . . .
H16C H 0.555577 0.840817 0.366066 0.124 Uiso 1 1 calc R U . . .
C17 C -0.0950(3) 0.95418(17) 0.30320(16) 0.0745(7) Uani 1 1 d . . . . .
H17A H -0.181674 0.933878 0.326329 0.112 Uiso 1 1 calc R U . . .
H17B H -0.091785 0.950909 0.254222 0.112 Uiso 1 1 calc R U . . .
H17C H -0.103535 1.015546 0.303989 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2102(3) 1.03211(17) -0.00733(12) 0.0693(6) Uani 1 1 d . . . . .
H18A H 0.310843 1.037370 -0.023447 0.104 Uiso 1 1 calc R U . . .
H18B H 0.141967 1.091074 -0.018132 0.104 Uiso 1 1 calc R U . . .
H18C H 0.174496 0.994971 -0.031447 0.104 Uiso 1 1 calc R U . . .
C19 C 0.2054(2) 0.82508(13) 0.08534(10) 0.0474(4) Uani 1 1 d . . . . .
C20 C 0.1370(3) 0.76068(15) 0.12860(13) 0.0644(6) Uani 1 1 d . . . . .
H20 H 0.094251 0.768908 0.171797 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1312(4) 0.68452(18) 0.10869(17) 0.0888(9) Uani 1 1 d . . . . .
H21 H 0.084190 0.641887 0.138328 0.107 Uiso 1 1 calc R U . . .
C22 C 0.1938(4) 0.67121(18) 0.04581(17) 0.0910(10) Uani 1 1 d . . . . .
H22 H 0.189198 0.619771 0.032372 0.109 Uiso 1 1 calc R U . . .
C23 C 0.2630(4) 0.7334(2) 0.00274(15) 0.0880(9) Uani 1 1 d . . . . .
H23 H 0.305561 0.724271 -0.040239 0.106 Uiso 1 1 calc R U . . .
C24 C 0.2709(3) 0.81015(18) 0.02212(13) 0.0726(7) Uani 1 1 d . . . . .
H24 H 0.320106 0.851703 -0.007351 0.087 Uiso 1 1 calc R U . . .
C25 C 0.5731(2) 1.11995(15) 0.17927(11) 0.0527(5) Uani 1 1 d . . . . .
C26 C 0.6147(2) 1.16082(14) 0.23413(12) 0.0516(4) Uani 1 1 d . . . . .
C27 C 0.5540(3) 1.14739(18) 0.30225(13) 0.0660(6) Uani 1 1 d . . . . .
H27 H 0.476526 1.116573 0.313934 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6085(3) 1.1798(2) 0.35302(17) 0.0888(9) Uani 1 1 d . . . . .
H28 H 0.569987 1.169125 0.399360 0.107 Uiso 1 1 calc R U . . .
C29 C 0.7196(3) 1.2278(3) 0.3351(2) 0.0962(11) Uani 1 1 d . . . . .
H29 H 0.754254 1.250965 0.368925 0.115 Uiso 1 1 calc R U . . .
C30 C 0.7795(3) 1.2417(2) 0.2675(2) 0.0877(9) Uani 1 1 d . . . . .
H30 H 0.854374 1.274347 0.255583 0.105 Uiso 1 1 calc R U . . .
C31 C 0.7296(3) 1.20764(17) 0.21731(15) 0.0668(6) Uani 1 1 d . . . . .
H31 H 0.772713 1.215866 0.171914 0.080 Uiso 1 1 calc R U . . .
Br2 Br 0.77330(6) 0.63843(3) 1.02910(2) 0.10532(15) Uani 1 1 d . . . . .
N2 N 0.7386(2) 0.52290(11) 0.75743(9) 0.0539(4) Uani 1 1 d . . . . .
O3 O 0.74978(17) 0.66200(9) 0.68019(7) 0.0490(3) Uani 1 1 d . . . . .
O4 O 0.2818(2) 0.48662(13) 0.64318(13) 0.0973(7) Uani 1 1 d . . . . .
C32 C 0.7380(2) 0.57390(13) 0.69493(10) 0.0460(4) Uani 1 1 d . . . . .
C33 C 0.7204(2) 0.55016(13) 0.62549(11) 0.0479(4) Uani 1 1 d . . . . .
C34 C 0.7348(2) 0.63673(14) 0.57053(11) 0.0496(4) Uani 1 1 d . . . . .
C35 C 0.7483(2) 0.69674(13) 0.60447(10) 0.0470(4) Uani 1 1 d . . . . .
C36 C 0.5602(2) 0.53301(14) 0.62117(12) 0.0535(5) Uani 1 1 d . . . . .
H36A H 0.485877 0.577790 0.638440 0.064 Uiso 1 1 calc R U . . .
H36B H 0.534951 0.541178 0.571138 0.064 Uiso 1 1 calc R U . . .
C37 C 0.5468(2) 0.43994(14) 0.66412(12) 0.0527(5) Uani 1 1 d . . . . .
C38 C 0.6689(3) 0.37170(14) 0.68434(13) 0.0581(5) Uani 1 1 d . . . . .
H38 H 0.652944 0.314945 0.707651 0.070 Uiso 1 1 calc R U . . .
C39 C 0.8295(3) 0.38049(15) 0.67198(14) 0.0608(5) Uani 1 1 d . . . . .
H39A H 0.887137 0.329715 0.655437 0.073 Uiso 1 1 calc R U . . .
H39B H 0.874815 0.377277 0.717443 0.073 Uiso 1 1 calc R U . . .
C40 C 0.8441(3) 0.46752(15) 0.61759(13) 0.0588(5) Uani 1 1 d . . . . .
H40A H 0.837165 0.461023 0.569415 0.071 Uiso 1 1 calc R U . . .
H40B H 0.944038 0.477781 0.623382 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7493(3) 0.55264(12) 0.81943(11) 0.0510(5) Uani 1 1 d . . . . .
C42 C 0.8897(3) 0.56058(14) 0.84149(11) 0.0567(5) Uani 1 1 d . . . . .
C43 C 0.8953(3) 0.58376(15) 0.90563(13) 0.0658(6) Uani 1 1 d . . . . .
H43 H 0.987453 0.588825 0.921815 0.079 Uiso 1 1 calc R U . . .
C44 C 0.7663(4) 0.59914(16) 0.94500(12) 0.0678(6) Uani 1 1 d . . . . .
C45 C 0.6300(3) 0.58804(16) 0.92477(13) 0.0672(6) Uani 1 1 d . . . . .
H45 H 0.544247 0.597203 0.953083 0.081 Uiso 1 1 calc R U . . .
C46 C 0.6205(3) 0.56313(15) 0.86198(12) 0.0590(5) Uani 1 1 d . . . . .
C47 C 1.0305(3) 0.5425(2) 0.79799(15) 0.0769(7) Uani 1 1 d . . . . .
H47A H 1.018323 0.587238 0.752302 0.115 Uiso 1 1 calc R U . . .
H47B H 1.045802 0.483554 0.790454 0.115 Uiso 1 1 calc R U . . .
H47C H 1.117502 0.545209 0.823355 0.115 Uiso 1 1 calc R U . . .
C48 C 0.4740(3) 0.5455(2) 0.84091(18) 0.0867(8) Uani 1 1 d . . . . .
H48A H 0.397783 0.555374 0.876215 0.130 Uiso 1 1 calc R U . . .
H48B H 0.492316 0.484167 0.838352 0.130 Uiso 1 1 calc R U . . .
H48C H 0.438725 0.585900 0.794755 0.130 Uiso 1 1 calc R U . . .
C49 C 0.7432(3) 0.64453(18) 0.49144(12) 0.0648(6) Uani 1 1 d . . . . .
H49A H 0.761998 0.702173 0.466207 0.097 Uiso 1 1 calc R U . . .
H49B H 0.648226 0.639249 0.474660 0.097 Uiso 1 1 calc R U . . .
H49C H 0.824854 0.597179 0.482769 0.097 Uiso 1 1 calc R U . . .
C50 C 0.7656(2) 0.78988(14) 0.58064(11) 0.0503(4) Uani 1 1 d . . . . .
C51 C 0.8566(3) 0.82037(16) 0.61972(15) 0.0663(6) Uani 1 1 d . . . . .
H51 H 0.906034 0.781520 0.661720 0.080 Uiso 1 1 calc R U . . .
C52 C 0.8742(4) 0.90798(19) 0.59672(19) 0.0875(9) Uani 1 1 d . . . . .
H52 H 0.936808 0.927298 0.622977 0.105 Uiso 1 1 calc R U . . .
C53 C 0.8006(4) 0.96659(19) 0.53572(19) 0.0892(9) Uani 1 1 d . . . . .
H53 H 0.812878 1.025502 0.520669 0.107 Uiso 1 1 calc R U . . .
C54 C 0.7086(4) 0.93826(18) 0.49686(16) 0.0837(8) Uani 1 1 d . . . . .
H54 H 0.658151 0.978083 0.455446 0.100 Uiso 1 1 calc R U . . .
C55 C 0.6905(3) 0.85074(17) 0.51898(13) 0.0677(6) Uani 1 1 d . . . . .
H55 H 0.627432 0.832198 0.492392 0.081 Uiso 1 1 calc R U . . .
C56 C 0.3886(3) 0.42870(15) 0.67657(13) 0.0603(5) Uani 1 1 d . . . . .
C57 C 0.3543(2) 0.34703(14) 0.72838(11) 0.0541(5) Uani 1 1 d . . . . .
C58 C 0.2388(2) 0.31317(15) 0.70922(12) 0.0552(5) Uani 1 1 d . . . . .
H58 H 0.187101 0.341699 0.665402 0.066 Uiso 1 1 calc R U . . .
C59 C 0.1994(3) 0.23836(17) 0.75371(14) 0.0669(6) Uani 1 1 d . . . . .
H59 H 0.122603 0.216105 0.739694 0.080 Uiso 1 1 calc R U . . .
C60 C 0.2739(3) 0.1962(2) 0.81920(15) 0.0797(8) Uani 1 1 d . . . . .
H60 H 0.248656 0.144819 0.848981 0.096 Uiso 1 1 calc R U . . .
C61 C 0.3843(3) 0.2299(2) 0.84033(13) 0.0785(8) Uani 1 1 d . . . . .
H61 H 0.431771 0.202376 0.885256 0.094 Uiso 1 1 calc R U . . .
C62 C 0.4268(3) 0.30483(18) 0.79546(13) 0.0682(6) Uani 1 1 d . . . . .
H62 H 0.503291 0.326846 0.810059 0.082 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 C13 1.9026(19) . ?
N1 C1 1.254(2) . ?
N1 C10 1.421(2) . ?
O1 C1 1.371(2) . ?
O1 C4 1.416(2) . ?
O2 C25 1.225(3) . ?
C1 C2 1.515(2) . ?
C2 C3 1.511(3) . ?
C2 C9 1.534(3) . ?
C2 C5 1.546(3) . ?
C3 C4 1.323(3) . ?
C3 C18 1.500(3) . ?
C4 C19 1.465(3) . ?
C5 C6 1.502(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.332(3) . ?
C6 C25 1.481(3) . ?
C7 C8 1.492(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.389(3) . ?
C10 C11 1.400(3) . ?
C11 C12 1.386(3) . ?
C11 C16 1.499(3) . ?
C12 C13 1.372(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C17 1.507(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.380(3) . ?
C19 C24 1.384(3) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.487(3) . ?
C26 C27 1.381(3) . ?
C26 C31 1.390(3) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
Br2 C44 1.900(2) . ?
N2 C32 1.254(3) . ?
N2 C41 1.416(3) . ?
O3 C32 1.374(2) . ?
O3 C35 1.414(2) . ?
O4 C56 1.222(3) . ?
C32 C33 1.513(3) . ?
C33 C34 1.516(3) . ?
C33 C40 1.538(3) . ?
C33 C36 1.542(3) . ?
C34 C35 1.323(3) . ?
C34 C49 1.498(3) . ?
C35 C50 1.464(3) . ?
C36 C37 1.510(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.329(3) . ?
C37 C56 1.479(3) . ?
C38 C39 1.489(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.517(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.393(3) . ?
C41 C42 1.399(3) . ?
C42 C43 1.391(3) . ?
C42 C47 1.500(4) . ?
C43 C44 1.366(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(4) . ?
C45 C46 1.386(3) . ?
C45 H45 0.9300 . ?
C46 C48 1.509(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.387(3) . ?
C50 C55 1.393(3) . ?
C51 C52 1.381(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.367(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.491(3) . ?
C57 C58 1.387(3) . ?
C57 C62 1.396(3) . ?
C58 C59 1.372(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.378(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.362(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.389(4) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C10 119.86(16) . . ?
C1 O1 C4 107.52(14) . . ?
N1 C1 O1 122.94(16) . . ?
N1 C1 C2 127.36(17) . . ?
O1 C1 C2 109.70(15) . . ?
C3 C2 C1 100.78(14) . . ?
C3 C2 C9 114.55(17) . . ?
C1 C2 C9 112.65(17) . . ?
C3 C2 C5 109.55(17) . . ?
C1 C2 C5 109.38(16) . . ?
C9 C2 C5 109.59(16) . . ?
C4 C3 C18 128.3(2) . . ?
C4 C3 C2 109.20(16) . . ?
C18 C3 C2 122.46(18) . . ?
C3 C4 O1 112.25(17) . . ?
C3 C4 C19 134.58(18) . . ?
O1 C4 C19 113.17(15) . . ?
C6 C5 C2 113.89(17) . . ?
C6 C5 H5A 108.8 . . ?
C2 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C2 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C25 122.52(19) . . ?
C7 C6 C5 122.54(18) . . ?
C25 C6 C5 114.76(18) . . ?
C6 C7 C8 123.3(2) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C7 C8 C9 113.93(19) . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C2 112.62(17) . . ?
C8 C9 H9A 109.1 . . ?
C2 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C2 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C15 C10 C11 121.07(18) . . ?
C15 C10 N1 120.59(18) . . ?
C11 C10 N1 118.13(18) . . ?
C12 C11 C10 118.52(19) . . ?
C12 C11 C16 121.4(2) . . ?
C10 C11 C16 120.0(2) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.96(19) . . ?
C12 C13 Br1 118.67(16) . . ?
C14 C13 Br1 120.33(16) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 118.76(19) . . ?
C14 C15 C17 120.8(2) . . ?
C10 C15 C17 120.47(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.3(2) . . ?
C20 C19 C4 120.15(19) . . ?
C24 C19 C4 121.54(19) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O2 C25 C6 119.5(2) . . ?
O2 C25 C26 118.88(19) . . ?
C6 C25 C26 121.60(18) . . ?
C27 C26 C31 119.4(2) . . ?
C27 C26 C25 122.8(2) . . ?
C31 C26 C25 117.6(2) . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C32 N2 C41 122.11(17) . . ?
C32 O3 C35 107.47(14) . . ?
N2 C32 O3 123.75(17) . . ?
N2 C32 C33 126.29(17) . . ?
O3 C32 C33 109.94(16) . . ?
C32 C33 C34 100.80(15) . . ?
C32 C33 C40 112.55(17) . . ?
C34 C33 C40 112.56(17) . . ?
C32 C33 C36 109.72(17) . . ?
C34 C33 C36 110.92(16) . . ?
C40 C33 C36 109.99(16) . . ?
C35 C34 C49 128.5(2) . . ?
C35 C34 C33 109.19(17) . . ?
C49 C34 C33 122.12(18) . . ?
C34 C35 O3 112.47(17) . . ?
C34 C35 C50 133.93(19) . . ?
O3 C35 C50 113.58(16) . . ?
C37 C36 C33 113.82(17) . . ?
C37 C36 H36A 108.8 . . ?
C33 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C33 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C56 122.7(2) . . ?
C38 C37 C36 121.9(2) . . ?
C56 C37 C36 115.16(18) . . ?
C37 C38 C39 124.1(2) . . ?
C37 C38 H38 118.0 . . ?
C39 C38 H38 118.0 . . ?
C38 C39 C40 113.84(19) . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 C33 112.84(19) . . ?
C39 C40 H40A 109.0 . . ?
C33 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C33 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C46 C41 C42 121.2(2) . . ?
C46 C41 N2 117.72(19) . . ?
C42 C41 N2 120.7(2) . . ?
C43 C42 C41 118.0(2) . . ?
C43 C42 C47 121.2(2) . . ?
C41 C42 C47 120.8(2) . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 121.5(2) . . ?
C43 C44 Br2 119.8(2) . . ?
C45 C44 Br2 118.7(2) . . ?
C44 C45 C46 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 118.9(2) . . ?
C45 C46 C48 120.6(2) . . ?
C41 C46 C48 120.5(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C34 C49 H49A 109.5 . . ?
C34 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C34 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 118.0(2) . . ?
C51 C50 C35 120.6(2) . . ?
C55 C50 C35 121.4(2) . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C50 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
O4 C56 C37 120.1(2) . . ?
O4 C56 C57 118.1(2) . . ?
C37 C56 C57 121.81(19) . . ?
C58 C57 C62 118.3(2) . . ?
C58 C57 C56 117.29(19) . . ?
C62 C57 C56 124.4(2) . . ?
C59 C58 C57 121.2(2) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 119.9(2) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.7(2) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C57 119.8(2) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?

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
C10 N1 C1 O1 1.4(3) . . . . ?
C10 N1 C1 C2 -177.58(18) . . . . ?
C4 O1 C1 N1 175.43(18) . . . . ?
C4 O1 C1 C2 -5.4(2) . . . . ?
N1 C1 C2 C3 -173.5(2) . . . . ?
O1 C1 C2 C3 7.3(2) . . . . ?
N1 C1 C2 C9 -51.0(3) . . . . ?
O1 C1 C2 C9 129.86(17) . . . . ?
N1 C1 C2 C5 71.1(3) . . . . ?
O1 C1 C2 C5 -108.00(17) . . . . ?
C1 C2 C3 C4 -6.8(2) . . . . ?
C9 C2 C3 C4 -127.98(19) . . . . ?
C5 C2 C3 C4 108.43(19) . . . . ?
C1 C2 C3 C18 174.0(2) . . . . ?
C9 C2 C3 C18 52.8(3) . . . . ?
C5 C2 C3 C18 -70.8(3) . . . . ?
C18 C3 C4 O1 -176.8(2) . . . . ?
C2 C3 C4 O1 4.1(2) . . . . ?
C18 C3 C4 C19 3.3(4) . . . . ?
C2 C3 C4 C19 -175.8(2) . . . . ?
C1 O1 C4 C3 0.8(2) . . . . ?
C1 O1 C4 C19 -179.22(16) . . . . ?
C3 C2 C5 C6 170.42(16) . . . . ?
C1 C2 C5 C6 -80.0(2) . . . . ?
C9 C2 C5 C6 44.0(2) . . . . ?
C2 C5 C6 C7 -19.0(3) . . . . ?
C2 C5 C6 C25 165.74(17) . . . . ?
C25 C6 C7 C8 178.7(2) . . . . ?
C5 C6 C7 C8 3.8(3) . . . . ?
C6 C7 C8 C9 -15.2(3) . . . . ?
C7 C8 C9 C2 41.8(3) . . . . ?
C3 C2 C9 C8 -179.62(17) . . . . ?
C1 C2 C9 C8 66.0(2) . . . . ?
C5 C2 C9 C8 -56.1(2) . . . . ?
C1 N1 C10 C15 -89.8(2) . . . . ?
C1 N1 C10 C11 95.4(2) . . . . ?
C15 C10 C11 C12 2.9(3) . . . . ?
N1 C10 C11 C12 177.62(18) . . . . ?
C15 C10 C11 C16 -177.0(2) . . . . ?
N1 C10 C11 C16 -2.3(3) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C16 C11 C12 C13 179.1(2) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C11 C12 C13 Br1 176.28(16) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
Br1 C13 C14 C15 -175.96(15) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C13 C14 C15 C17 -178.9(2) . . . . ?
C11 C10 C15 C14 -2.6(3) . . . . ?
N1 C10 C15 C14 -177.21(18) . . . . ?
C11 C10 C15 C17 176.6(2) . . . . ?
N1 C10 C15 C17 2.0(3) . . . . ?
C3 C4 C19 C20 -152.1(2) . . . . ?
O1 C4 C19 C20 28.0(3) . . . . ?
C3 C4 C19 C24 29.1(4) . . . . ?
O1 C4 C19 C24 -150.9(2) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C4 C19 C20 C21 179.8(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C19 -1.2(5) . . . . ?
C20 C19 C24 C23 1.7(4) . . . . ?
C4 C19 C24 C23 -179.4(2) . . . . ?
C7 C6 C25 O2 -161.0(2) . . . . ?
C5 C6 C25 O2 14.3(3) . . . . ?
C7 C6 C25 C26 19.6(3) . . . . ?
C5 C6 C25 C26 -165.14(18) . . . . ?
O2 C25 C26 C27 -134.8(2) . . . . ?
C6 C25 C26 C27 44.6(3) . . . . ?
O2 C25 C26 C31 39.4(3) . . . . ?
C6 C25 C26 C31 -141.2(2) . . . . ?
C31 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C27 C28 173.6(2) . . . . ?
C26 C27 C28 C29 2.0(4) . . . . ?
C27 C28 C29 C30 -1.7(5) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C26 1.8(4) . . . . ?
C27 C26 C31 C30 -1.4(4) . . . . ?
C25 C26 C31 C30 -175.8(2) . . . . ?
C41 N2 C32 O3 1.0(3) . . . . ?
C41 N2 C32 C33 -177.28(19) . . . . ?
C35 O3 C32 N2 178.71(19) . . . . ?
C35 O3 C32 C33 -2.7(2) . . . . ?
N2 C32 C33 C34 -178.0(2) . . . . ?
O3 C32 C33 C34 3.5(2) . . . . ?
N2 C32 C33 C40 -57.8(3) . . . . ?
O3 C32 C33 C40 123.66(18) . . . . ?
N2 C32 C33 C36 65.0(3) . . . . ?
O3 C32 C33 C36 -113.52(18) . . . . ?
C32 C33 C34 C35 -3.1(2) . . . . ?
C40 C33 C34 C35 -123.22(19) . . . . ?
C36 C33 C34 C35 113.1(2) . . . . ?
C32 C33 C34 C49 172.8(2) . . . . ?
C40 C33 C34 C49 52.7(3) . . . . ?
C36 C33 C34 C49 -71.1(3) . . . . ?
C49 C34 C35 O3 -173.8(2) . . . . ?
C33 C34 C35 O3 1.7(2) . . . . ?
C49 C34 C35 C50 4.4(4) . . . . ?
C33 C34 C35 C50 180.0(2) . . . . ?
C32 O3 C35 C34 0.7(2) . . . . ?
C32 O3 C35 C50 -177.98(17) . . . . ?
C32 C33 C36 C37 -80.4(2) . . . . ?
C34 C33 C36 C37 169.06(17) . . . . ?
C40 C33 C36 C37 43.9(2) . . . . ?
C33 C36 C37 C38 -19.7(3) . . . . ?
C33 C36 C37 C56 165.11(19) . . . . ?
C56 C37 C38 C39 179.4(2) . . . . ?
C36 C37 C38 C39 4.6(3) . . . . ?
C37 C38 C39 C40 -15.1(3) . . . . ?
C38 C39 C40 C33 40.7(3) . . . . ?
C32 C33 C40 C39 67.4(2) . . . . ?
C34 C33 C40 C39 -179.46(17) . . . . ?
C36 C33 C40 C39 -55.2(2) . . . . ?
C32 N2 C41 C46 110.1(2) . . . . ?
C32 N2 C41 C42 -77.4(3) . . . . ?
C46 C41 C42 C43 -3.1(3) . . . . ?
N2 C41 C42 C43 -175.41(18) . . . . ?
C46 C41 C42 C47 175.5(2) . . . . ?
N2 C41 C42 C47 3.2(3) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C47 C42 C43 C44 -179.4(2) . . . . ?
C42 C43 C44 C45 3.2(4) . . . . ?
C42 C43 C44 Br2 -175.88(16) . . . . ?
C43 C44 C45 C46 -1.8(4) . . . . ?
Br2 C44 C45 C46 177.28(18) . . . . ?
C44 C45 C46 C41 -2.0(3) . . . . ?
C44 C45 C46 C48 176.6(2) . . . . ?
C42 C41 C46 C45 4.5(3) . . . . ?
N2 C41 C46 C45 177.00(19) . . . . ?
C42 C41 C46 C48 -174.1(2) . . . . ?
N2 C41 C46 C48 -1.6(3) . . . . ?
C34 C35 C50 C51 -144.0(3) . . . . ?
O3 C35 C50 C51 34.3(3) . . . . ?
C34 C35 C50 C55 36.8(4) . . . . ?
O3 C35 C50 C55 -144.9(2) . . . . ?
C55 C50 C51 C52 -1.5(4) . . . . ?
C35 C50 C51 C52 179.2(2) . . . . ?
C50 C51 C52 C53 1.0(5) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C53 C54 C55 C50 -0.3(4) . . . . ?
C51 C50 C55 C54 1.2(4) . . . . ?
C35 C50 C55 C54 -179.6(2) . . . . ?
C38 C37 C56 O4 -163.0(3) . . . . ?
C36 C37 C56 O4 12.1(3) . . . . ?
C38 C37 C56 C57 15.9(3) . . . . ?
C36 C37 C56 C57 -169.0(2) . . . . ?
O4 C56 C57 C58 36.9(4) . . . . ?
C37 C56 C57 C58 -142.0(2) . . . . ?
O4 C56 C57 C62 -140.7(3) . . . . ?
C37 C56 C57 C62 40.4(4) . . . . ?
C62 C57 C58 C59 -2.1(4) . . . . ?
C56 C57 C58 C59 -179.9(2) . . . . ?
C57 C58 C59 C60 0.9(4) . . . . ?
C58 C59 C60 C61 1.3(4) . . . . ?
C59 C60 C61 C62 -2.1(5) . . . . ?
C60 C61 C62 C57 0.9(4) . . . . ?
C58 C57 C62 C61 1.2(4) . . . . ?
C56 C57 C62 C61 178.8(2) . . . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_ga_80928aa_a
_audit_block_doi                 10.5517/ccdc.csd.cc22zj4r
_database_code_depnum_ccdc_archive 'CCDC 1935954'
loop_
_audit_author_name
_audit_author_address
Xr
;Shanghai university
China
;
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2019-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H33 N O2'
_chemical_formula_weight         475.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   15.1969(12)
_cell_length_b                   15.4461(17)
_cell_length_c                   10.9974(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.410(4)
_cell_angle_gamma                90
_cell_volume                     2570.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1134
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      30.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_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            18384
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.306
_diffrn_reflns_theta_max         57.998
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5424
_reflns_number_gt                4364
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0927P)²+0.6281P] 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         5424
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1748
_refine_ls_wR_factor_gt          0.1643
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.21715(9) 0.55678(9) 0.77073(13) 0.0290(3) Uani 1 1 d . . . . .
O1 O 0.29822(7) 0.55805(7) 0.59885(10) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.06649(11) 0.74572(9) 0.61202(13) 0.0522(4) Uani 1 1 d . . . . .
C1 C 0.37500(10) 0.59342(11) 0.56419(16) 0.0282(4) Uani 1 1 d . . . . .
C2 C 0.41565(11) 0.64112(11) 0.65786(16) 0.0295(4) Uani 1 1 d . . . . .
C3 C 0.36113(11) 0.63445(10) 0.75715(15) 0.0283(4) Uani 1 1 d . . . . .
C4 C 0.29140(11) 0.58393(11) 0.71761(15) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.13934(11) 0.61281(11) 0.76185(17) 0.0329(4) Uani 1 1 d . . . . .
H5A H 0.0983 0.5922 0.8204 0.039 Uiso 1 1 calc R U . . .
H5B H 0.1086 0.6075 0.6787 0.039 Uiso 1 1 calc R U . . .
C6 C 0.15958(11) 0.70749(11) 0.78722(15) 0.0283(4) Uani 1 1 d . . . . .
C7 C 0.22423(11) 0.73751(11) 0.86792(15) 0.0305(4) Uani 1 1 d . . . . .
H7 H 0.2277 0.7986 0.8767 0.037 Uiso 1 1 calc R U . . .
C8 C 0.29163(12) 0.68617(12) 0.94587(15) 0.0332(4) Uani 1 1 d . . . . .
H8A H 0.2678 0.6280 0.9617 0.040 Uiso 1 1 calc R U . . .
H8B H 0.3055 0.7157 1.0253 0.040 Uiso 1 1 calc R U . . .
C9 C 0.37602(12) 0.67736(12) 0.87998(16) 0.0350(4) Uani 1 1 d . . . . .
H9A H 0.4011 0.7357 0.8694 0.042 Uiso 1 1 calc R U . . .
H9B H 0.4201 0.6434 0.9321 0.042 Uiso 1 1 calc R U . . .
C10 C 0.39520(11) 0.57370(11) 0.44011(16) 0.0297(4) Uani 1 1 d . . . . .
C11 C 0.47962(12) 0.58768(13) 0.40320(18) 0.0380(4) Uani 1 1 d . . . . .
H11 H 0.5251 0.6094 0.4603 0.046 Uiso 1 1 calc R U . . .
C12 C 0.49783(14) 0.57043(14) 0.2851(2) 0.0457(5) Uani 1 1 d . . . . .
H12 H 0.5554 0.5810 0.2613 0.055 Uiso 1 1 calc R U . . .
C13 C 0.43258(15) 0.53779(15) 0.20081(19) 0.0474(5) Uani 1 1 d . . . . .
H13 H 0.4451 0.5261 0.1194 0.057 Uiso 1 1 calc R U . . .
C14 C 0.34938(14) 0.52241(14) 0.23608(18) 0.0453(5) Uani 1 1 d . . . . .
H14 H 0.3047 0.4995 0.1787 0.054 Uiso 1 1 calc R U . . .
C15 C 0.33005(12) 0.54000(12) 0.35444(17) 0.0356(4) Uani 1 1 d . . . . .
H15 H 0.2724 0.5291 0.3775 0.043 Uiso 1 1 calc R U . . .
C16 C 0.49967(13) 0.69172(14) 0.6620(2) 0.0428(5) Uani 1 1 d . . . . .
H16A H 0.5501 0.6523 0.6762 0.064 Uiso 1 1 calc R U . . .
H16B H 0.5012 0.7342 0.7284 0.064 Uiso 1 1 calc R U . . .
H16C H 0.5027 0.7219 0.5841 0.064 Uiso 1 1 calc R U . . .
C17 C 0.21787(11) 0.47906(10) 0.83721(13) 0.0246(3) Uani 1 1 d . . . . .
C18 C 0.14033(11) 0.43333(10) 0.84943(14) 0.0265(3) Uani 1 1 d . . . . .
H18 H 0.0863 0.4533 0.8086 0.032 Uiso 1 1 calc R U . . .
C19 C 0.14067(11) 0.35889(11) 0.92047(14) 0.0264(4) Uani 1 1 d . . . . .
H19 H 0.0866 0.3293 0.9276 0.032 Uiso 1 1 calc R U . . .
C20 C 0.21828(11) 0.32645(11) 0.98154(14) 0.0263(3) Uani 1 1 d . . . . .
C21 C 0.29576(11) 0.37157(11) 0.96560(15) 0.0294(4) Uani 1 1 d . . . . .
H21 H 0.3501 0.3505 1.0042 0.035 Uiso 1 1 calc R U . . .
C22 C 0.29631(11) 0.44589(11) 0.89556(15) 0.0275(4) Uani 1 1 d . . . . .
H22 H 0.3506 0.4747 0.8870 0.033 Uiso 1 1 calc R U . . .
C23 C 0.21961(12) 0.24663(12) 1.06442(15) 0.0325(4) Uani 1 1 d . . . . .
C24 C 0.25860(17) 0.27225(17) 1.19178(19) 0.0575(6) Uani 1 1 d . . . . .
H24A H 0.2556 0.2229 1.2472 0.086 Uiso 1 1 calc R U . . .
H24B H 0.2249 0.3208 1.2213 0.086 Uiso 1 1 calc R U . . .
H24C H 0.3204 0.2896 1.1889 0.086 Uiso 1 1 calc R U . . .
C25 C 0.12685(16) 0.21145(16) 1.0762(2) 0.0563(6) Uani 1 1 d . . . . .
H25A H 0.0988 0.1963 0.9951 0.084 Uiso 1 1 calc R U . . .
H25B H 0.0915 0.2557 1.1130 0.084 Uiso 1 1 calc R U . . .
H25C H 0.1308 0.1598 1.1281 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2741(2) 0.17475(16) 1.0145(2) 0.0654(7) Uani 1 1 d . . . . .
H26A H 0.2742 0.1242 1.0685 0.098 Uiso 1 1 calc R U . . .
H26B H 0.3349 0.1949 1.0104 0.098 Uiso 1 1 calc R U . . .
H26C H 0.2483 0.1587 0.9326 0.098 Uiso 1 1 calc R U . . .
C27 C 0.10534(11) 0.76951(11) 0.70886(15) 0.0310(4) Uani 1 1 d . . . . .
C28 C 0.09985(10) 0.86262(11) 0.74450(15) 0.0276(4) Uani 1 1 d . . . . .
C29 C 0.08919(11) 0.88874(12) 0.86325(15) 0.0308(4) Uani 1 1 d . . . . .
H29 H 0.0867 0.8469 0.9261 0.037 Uiso 1 1 calc R U . . .
C30 C 0.08223(12) 0.97625(13) 0.88940(18) 0.0375(4) Uani 1 1 d . . . . .
H30 H 0.0749 0.9942 0.9705 0.045 Uiso 1 1 calc R U . . .
C31 C 0.08585(13) 1.03737(13) 0.7983(2) 0.0417(5) Uani 1 1 d . . . . .
H31 H 0.0816 1.0972 0.8171 0.050 Uiso 1 1 calc R U . . .
C32 C 0.09559(13) 1.01195(13) 0.6808(2) 0.0431(5) Uani 1 1 d . . . . .
H32 H 0.0979 1.0542 0.6184 0.052 Uiso 1 1 calc R U . . .
C33 C 0.10210(12) 0.92492(12) 0.65283(16) 0.0348(4) Uani 1 1 d . . . . .
H33 H 0.1081 0.9076 0.5712 0.042 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
N1 C4 1.384(2) . ?
N1 C17 1.405(2) . ?
N1 C5 1.461(2) . ?
O1 C1 1.374(2) . ?
O1 C4 1.379(2) . ?
O2 C27 1.224(2) . ?
C1 C2 1.366(2) . ?
C1 C10 1.459(2) . ?
C2 C3 1.435(3) . ?
C2 C16 1.494(2) . ?
C3 C4 1.354(2) . ?
C3 C9 1.503(2) . ?
C5 C6 1.515(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.343(2) . ?
C6 C27 1.485(2) . ?
C7 C8 1.499(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.537(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.398(3) . ?
C10 C15 1.401(2) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(2) . ?
C20 C23 1.532(2) . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C26 1.518(3) . ?
C23 C24 1.521(3) . ?
C23 C25 1.528(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.495(2) . ?
C28 C29 1.391(2) . ?
C28 C33 1.396(2) . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 H33 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
C4 N1 C17 120.79(14) . . ?
C4 N1 C5 118.64(14) . . ?
C17 N1 C5 120.49(14) . . ?
C1 O1 C4 106.80(12) . . ?
C2 C1 O1 109.92(15) . . ?
C2 C1 C10 134.26(16) . . ?
O1 C1 C10 115.82(14) . . ?
C1 C2 C3 106.41(15) . . ?
C1 C2 C16 129.01(17) . . ?
C3 C2 C16 124.57(16) . . ?
C4 C3 C2 106.71(15) . . ?
C4 C3 C9 126.14(16) . . ?
C2 C3 C9 127.12(15) . . ?
C3 C4 O1 110.16(15) . . ?
C3 C4 N1 133.13(16) . . ?
O1 C4 N1 116.69(14) . . ?
N1 C5 C6 114.24(14) . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C27 119.48(15) . . ?
C7 C6 C5 125.33(15) . . ?
C27 C6 C5 115.08(14) . . ?
C6 C7 C8 127.81(16) . . ?
C6 C7 H7 116.1 . . ?
C8 C7 H7 116.1 . . ?
C7 C8 C9 109.43(15) . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C3 C9 C8 113.65(14) . . ?
C3 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C3 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C15 118.14(17) . . ?
C11 C10 C1 121.27(16) . . ?
C15 C10 C1 120.59(16) . . ?
C12 C11 C10 120.97(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.34(19) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.47(19) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.76(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 120.31(18) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.60(14) . . ?
C18 C17 N1 121.26(14) . . ?
C22 C17 N1 121.13(15) . . ?
C19 C18 C17 121.07(15) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.75(15) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 116.49(15) . . ?
C21 C20 C23 120.89(14) . . ?
C19 C20 C23 122.61(15) . . ?
C22 C21 C20 122.33(15) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C17 120.72(15) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C26 C23 C24 110.17(19) . . ?
C26 C23 C25 108.0(2) . . ?
C24 C23 C25 107.27(18) . . ?
C26 C23 C20 110.53(16) . . ?
C24 C23 C20 108.70(16) . . ?
C25 C23 C20 112.10(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 C6 120.45(16) . . ?
O2 C27 C28 118.84(15) . . ?
C6 C27 C28 120.67(14) . . ?
C29 C28 C33 119.41(16) . . ?
C29 C28 C27 122.65(15) . . ?
C33 C28 C27 117.89(15) . . ?
C30 C29 C28 119.66(17) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.42(18) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.17(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.23(18) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.09(18) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?

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
C4 O1 C1 C2 -0.49(17) . . . . ?
C4 O1 C1 C10 179.90(13) . . . . ?
O1 C1 C2 C3 0.46(18) . . . . ?
C10 C1 C2 C3 179.97(17) . . . . ?
O1 C1 C2 C16 -179.37(17) . . . . ?
C10 C1 C2 C16 0.1(3) . . . . ?
C1 C2 C3 C4 -0.24(18) . . . . ?
C16 C2 C3 C4 179.59(17) . . . . ?
C1 C2 C3 C9 -178.28(16) . . . . ?
C16 C2 C3 C9 1.6(3) . . . . ?
C2 C3 C4 O1 -0.05(18) . . . . ?
C9 C3 C4 O1 178.00(15) . . . . ?
C2 C3 C4 N1 -178.13(17) . . . . ?
C9 C3 C4 N1 -0.1(3) . . . . ?
C1 O1 C4 C3 0.33(18) . . . . ?
C1 O1 C4 N1 178.75(13) . . . . ?
C17 N1 C4 C3 -90.7(2) . . . . ?
C5 N1 C4 C3 86.1(2) . . . . ?
C17 N1 C4 O1 91.31(18) . . . . ?
C5 N1 C4 O1 -91.88(18) . . . . ?
C4 N1 C5 C6 -44.5(2) . . . . ?
C17 N1 C5 C6 132.34(16) . . . . ?
N1 C5 C6 C7 -34.4(3) . . . . ?
N1 C5 C6 C27 141.71(16) . . . . ?
C27 C6 C7 C8 -173.42(17) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C6 C7 C8 C9 93.4(2) . . . . ?
C4 C3 C9 C8 -19.7(2) . . . . ?
C2 C3 C9 C8 157.99(16) . . . . ?
C7 C8 C9 C3 -58.5(2) . . . . ?
C2 C1 C10 C11 15.9(3) . . . . ?
O1 C1 C10 C11 -164.63(15) . . . . ?
C2 C1 C10 C15 -164.16(18) . . . . ?
O1 C1 C10 C15 15.3(2) . . . . ?
C15 C10 C11 C12 1.3(3) . . . . ?
C1 C10 C11 C12 -178.76(17) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C1 C10 C15 C14 179.17(17) . . . . ?
C4 N1 C17 C18 -154.15(15) . . . . ?
C5 N1 C17 C18 29.1(2) . . . . ?
C4 N1 C17 C22 27.2(2) . . . . ?
C5 N1 C17 C22 -149.55(15) . . . . ?
C22 C17 C18 C19 2.1(2) . . . . ?
N1 C17 C18 C19 -176.64(14) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C18 C19 C20 C21 -1.3(2) . . . . ?
C18 C19 C20 C23 177.47(15) . . . . ?
C19 C20 C21 C22 1.5(2) . . . . ?
C23 C20 C21 C22 -177.25(15) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C18 C17 C22 C21 -1.8(2) . . . . ?
N1 C17 C22 C21 176.88(15) . . . . ?
C21 C20 C23 C26 -63.7(2) . . . . ?
C19 C20 C23 C26 117.6(2) . . . . ?
C21 C20 C23 C24 57.3(2) . . . . ?
C19 C20 C23 C24 -121.41(19) . . . . ?
C21 C20 C23 C25 175.69(17) . . . . ?
C19 C20 C23 C25 -3.0(2) . . . . ?
C7 C6 C27 O2 157.18(19) . . . . ?
C5 C6 C27 O2 -19.2(3) . . . . ?
C7 C6 C27 C28 -20.6(3) . . . . ?
C5 C6 C27 C28 163.08(16) . . . . ?
O2 C27 C28 C29 138.71(19) . . . . ?
C6 C27 C28 C29 -43.5(2) . . . . ?
O2 C27 C28 C33 -38.7(3) . . . . ?
C6 C27 C28 C33 139.11(17) . . . . ?
C33 C28 C29 C30 -0.9(2) . . . . ?
C27 C28 C29 C30 -178.29(15) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
C31 C32 C33 C28 -0.8(3) . . . . ?
C29 C28 C33 C32 1.3(3) . . . . ?
C27 C28 C33 C32 178.82(16) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.056

