# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Cpd2-PM04-77
_database_code_depnum_ccdc_archive 'CCDC 1982733'
loop_
_audit_author_name
_audit_author_address
'Claude Didierjean'
;University of Lorraine
France
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H65 Br N10 O7'
_chemical_formula_weight         986.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.0071(2)
_cell_length_b                   10.6965(2)
_cell_length_c                   12.3292(3)
_cell_angle_alpha                90.333(2)
_cell_angle_beta                 103.664(2)
_cell_angle_gamma                108.641(2)
_cell_volume                     1210.35(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17844
_cell_measurement_temperature    105(1)
_cell_measurement_theta_max      32.4580
_cell_measurement_theta_min      2.4890

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.911
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.899

_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 1 0.0734
5 0 -1 0.0734
-1 5 -1 0.1880
1 -5 1 0.1880
0 0 -1 0.0602
0 0 1 0.0602
4 -3 -5 0.1148


_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56632
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14084
_reflns_number_gt                12840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.3499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         14084
_refine_ls_number_parameters     605
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Br_1 Br 1.03066(3) 1.40596(3) -0.00649(2) 0.03017(9) Uani 1 1 d . . . . .
C1_1 C 0.9384(3) 1.3298(3) 0.1072(2) 0.0209(6) Uani 1 1 d . . . . .
C2_1 C 0.9008(3) 1.1950(3) 0.1152(3) 0.0228(6) Uani 1 1 d . . . . .
H2_1 H 0.918515 1.139952 0.063291 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.8367(4) 1.1406(3) 0.2002(3) 0.0229(6) Uani 1 1 d . . . . .
H3_1 H 0.810722 1.047906 0.206518 0.027 Uiso 1 1 calc R U . . .
C4_1 C 0.8101(3) 1.2212(3) 0.2763(2) 0.0169(5) Uani 1 1 d . . . . .
C5_1 C 0.8451(3) 1.3566(3) 0.2641(2) 0.0191(5) Uani 1 1 d . . . . .
H5_1 H 0.824365 1.411796 0.313917 0.023 Uiso 1 1 calc R U . . .
C6_1 C 0.9102(3) 1.4114(3) 0.1796(3) 0.0216(6) Uani 1 1 d . . . . .
H6_1 H 0.934925 1.503781 0.171819 0.026 Uiso 1 1 calc R U . . .
N3AA_1 N 0.7461(3) 1.1683(2) 0.3638(2) 0.0173(5) Uani 1 1 d . . . . .
H3AA_1 H 0.668798 1.186013 0.371892 0.021 Uiso 1 1 calc R U . . .
C_1 C 0.8021(3) 1.0891(3) 0.4370(2) 0.0155(5) Uani 1 1 d . . . . .
O_1 O 0.8956(2) 1.0446(2) 0.42151(17) 0.0189(4) Uani 1 1 d . . . . .
N_2 N 0.7419(3) 1.0632(2) 0.5256(2) 0.0188(5) Uani 1 1 d . . . . .
H_2 H 0.671764 1.093984 0.530890 0.023 Uiso 1 1 calc R U . . .
CA_2 C 0.7930(3) 0.9843(3) 0.6126(2) 0.0166(5) Uani 1 1 d . . . . .
HA_2 H 0.895511 0.992655 0.613024 0.020 Uiso 1 1 calc R U . . .
CBB_2 C 0.7008(3) 0.8381(3) 0.5882(3) 0.0189(5) Uani 1 1 d . . . . .
HBBA_2 H 0.701672 0.806373 0.512833 0.023 Uiso 1 1 calc R U . . .
HBBB_2 H 0.744404 0.786471 0.643553 0.023 Uiso 1 1 calc R U . . .
N1_2 N 0.5516(3) 0.8151(2) 0.5926(2) 0.0216(5) Uani 1 1 d . . . . .
H1_2 H 0.509564 0.873421 0.566812 0.026 Uiso 1 1 calc R U . . .
C_2 C 0.4745(3) 0.7070(3) 0.6351(2) 0.0161(5) Uani 1 1 d . . . . .
O_2 O 0.5194(2) 0.61290(19) 0.65965(18) 0.0194(4) Uani 1 1 d . . . . .
CB_2 C 0.7937(4) 1.0437(3) 0.7268(3) 0.0229(6) Uani 1 1 d . . . . .
HBA_2 H 0.855745 1.138014 0.737703 0.028 Uiso 1 1 calc R U . . .
HBB_2 H 0.693417 1.040128 0.725926 0.028 Uiso 1 1 calc R U . . .
CG_2 C 0.8486(3) 0.9737(3) 0.8246(2) 0.0215(6) Uani 1 1 d . . . . .
CD1_2 C 0.9943(4) 0.9871(4) 0.8603(4) 0.0431(10) Uani 1 1 d . . . . .
HD1_2 H 1.060973 1.041682 0.822637 0.052 Uiso 1 1 calc R U . . .
CE1_2 C 1.0458(5) 0.9229(5) 0.9498(4) 0.0502(12) Uani 1 1 d . . . . .
HE1_2 H 1.146131 0.931570 0.971535 0.060 Uiso 1 1 calc R U . . .
CZ_2 C 0.9519(5) 0.8473(5) 1.0067(4) 0.0498(11) Uani 1 1 d . . . . .
HZ_2 H 0.985657 0.801828 1.067456 0.060 Uiso 1 1 calc R U . . .
CE2_2 C 0.8066(5) 0.8379(6) 0.9744(4) 0.0616(14) Uani 1 1 d . . . . .
HE2_2 H 0.741197 0.788358 1.015377 0.074 Uiso 1 1 calc R U . . .
CD2_2 C 0.7552(4) 0.8996(5) 0.8831(3) 0.0452(10) Uani 1 1 d . . . . .
HD2_2 H 0.654736 0.890461 0.861076 0.054 Uiso 1 1 calc R U . . .
N_3 N 0.3462(3) 0.7121(2) 0.6507(2) 0.0195(5) Uani 1 1 d . . . . .
H_3 H 0.331503 0.788947 0.648755 0.023 Uiso 1 1 calc R U . . .
CA_3 C 0.2320(3) 0.5970(3) 0.6705(2) 0.0162(5) Uani 1 1 d . . . . .
HA_3 H 0.273553 0.524033 0.689526 0.019 Uiso 1 1 calc R U . . .
CBB_3 C 0.1014(3) 0.5475(3) 0.5651(2) 0.0149(5) Uani 1 1 d . . . . .
N1_3 N 0.1511(3) 0.5324(2) 0.46460(19) 0.0170(4) Uani 1 1 d . . . . .
H1_3 H 0.137300 0.584056 0.410767 0.020 Uiso 1 1 calc R U . . .
C_3 C 0.2181(3) 0.4419(3) 0.4499(2) 0.0165(5) Uani 1 1 d . . . . .
O_3 O 0.2255(2) 0.3554(2) 0.51439(17) 0.0208(4) Uani 1 1 d . . . . .
CB1_3 C 0.1768(3) 0.6307(3) 0.7707(3) 0.0224(6) Uani 1 1 d . . . . .
HB1A_3 H 0.215905 0.590063 0.837414 0.027 Uiso 1 1 calc R U . . .
HB1B_3 H 0.212172 0.727909 0.788743 0.027 Uiso 1 1 calc R U . . .
CG1_3 C 0.0104(3) 0.5790(3) 0.7418(2) 0.0204(5) Uani 1 1 d . . . . .
HG1_3 H -0.025128 0.590891 0.809159 0.024 Uiso 1 1 calc R U . . .
CB2_3 C -0.0410(3) 0.4319(3) 0.7006(3) 0.0218(6) Uani 1 1 d . . . . .
HB2A_3 H -0.146718 0.392011 0.694230 0.026 Uiso 1 1 calc R U . . .
HB2B_3 H 0.010838 0.384662 0.754897 0.026 Uiso 1 1 calc R U . . .
CG2_3 C -0.0097(3) 0.4179(3) 0.5854(2) 0.0184(5) Uani 1 1 d . . . . .
HG2A_3 H 0.029384 0.344143 0.582716 0.022 Uiso 1 1 calc R U . . .
HG2B_3 H -0.101314 0.397219 0.525800 0.022 Uiso 1 1 calc R U . . .
CB3_3 C -0.0482(3) 0.6545(3) 0.6468(3) 0.0233(6) Uani 1 1 d . . . . .
HB3A_3 H -0.026413 0.747442 0.675138 0.028 Uiso 1 1 calc R U . . .
HB3B_3 H -0.155239 0.613464 0.620102 0.028 Uiso 1 1 calc R U . . .
CG3_3 C 0.0229(3) 0.6514(3) 0.5484(2) 0.0194(5) Uani 1 1 d . . . . .
HG3A_3 H -0.052797 0.628479 0.476611 0.023 Uiso 1 1 calc R U . . .
HG3B_3 H 0.093666 0.739784 0.545718 0.023 Uiso 1 1 calc R U . . .
N_4 N 0.2739(3) 0.4537(2) 0.3585(2) 0.0194(5) Uani 1 1 d . . . . .
H_4 H 0.262508 0.515174 0.313631 0.023 Uiso 1 1 calc R U . . .
CA_4 C 0.3520(3) 0.3676(3) 0.3322(2) 0.0175(5) Uani 1 1 d . . . . .
HA_4 H 0.325422 0.286446 0.373155 0.021 Uiso 1 1 calc R U . . .
C8AA_4 C 0.5174(3) 0.4369(3) 0.3728(2) 0.0188(5) Uani 1 1 d . . . . .
HBBA_4 H 0.567794 0.384880 0.341701 0.023 Uiso 1 1 calc R U . . .
HBBB_4 H 0.543253 0.525450 0.344011 0.023 Uiso 1 1 calc R U . . .
N1_4 N 0.5682(3) 0.4521(2) 0.4942(2) 0.0170(4) Uani 1 1 d . . . . .
H1_4 H 0.599890 0.530744 0.531283 0.020 Uiso 1 1 calc R U . . .
C_4 C 0.5656(3) 0.3412(3) 0.5493(2) 0.0146(5) Uani 1 1 d . . . . .
O_4 O 0.5739(2) 0.2409(2) 0.50328(17) 0.0188(4) Uani 1 1 d . . . . .
CB_4 C 0.3071(4) 0.3243(3) 0.2071(3) 0.0257(6) Uani 1 1 d . . . . .
HBA_4 H 0.203936 0.269696 0.185549 0.039 Uiso 1 1 calc R U . . .
HBB_4 H 0.366245 0.272687 0.190722 0.039 Uiso 1 1 calc R U . . .
HBC_4 H 0.322181 0.402688 0.164752 0.039 Uiso 1 1 calc R U . . .
N_5 N 0.5591(3) 0.3507(2) 0.6575(2) 0.0158(4) Uani 1 1 d . . . . .
H_5 H 0.565769 0.427829 0.687829 0.019 Uiso 1 1 calc R U . . .
CA_5 C 0.5415(3) 0.2392(3) 0.7254(2) 0.0154(5) Uani 1 1 d . . . . .
HA_5 H 0.569655 0.170925 0.689111 0.018 Uiso 1 1 calc R U . . .
CBB_5 C 0.3815(3) 0.1740(3) 0.7329(2) 0.0150(5) Uani 1 1 d . . . . .
N1_5 N 0.2796(2) 0.1344(2) 0.6226(2) 0.0161(4) Uani 1 1 d . . . . .
H6AA_5 H 0.214622 0.174803 0.603292 0.019 Uiso 1 1 calc R U . . .
C_5 C 0.2773(3) 0.0397(3) 0.5474(2) 0.0153(5) Uani 1 1 d . . . . .
O_5 O 0.3511(2) -0.03525(19) 0.56909(17) 0.0181(4) Uani 1 1 d . . . . .
CB1_5 C 0.6416(3) 0.2773(3) 0.8461(2) 0.0215(6) Uani 1 1 d . . . . .
HB1A_5 H 0.705591 0.222144 0.860791 0.026 Uiso 1 1 calc R U . . .
HB1B_5 H 0.704219 0.371235 0.853037 0.026 Uiso 1 1 calc R U . . .
CG1_5 C 0.5510(4) 0.2572(3) 0.9327(2) 0.0233(6) Uani 1 1 d . . . . .
HG1_5 H 0.616395 0.289017 1.009420 0.028 Uiso 1 1 calc R U . . .
CB2_5 C 0.4630(4) 0.1103(3) 0.9285(3) 0.0269(6) Uani 1 1 d . . . . .
HB2A_5 H 0.393775 0.098625 0.976177 0.032 Uiso 1 1 calc R U . . .
HB2B_5 H 0.529403 0.059854 0.957529 0.032 Uiso 1 1 calc R U . . .
CG2_5 C 0.3784(3) 0.0573(3) 0.8061(2) 0.0192(5) Uani 1 1 d . . . . .
HG2A_5 H 0.423290 -0.001231 0.776587 0.023 Uiso 1 1 calc R U . . .
HG2B_5 H 0.276266 0.004666 0.803718 0.023 Uiso 1 1 calc R U . . .
CB3_5 C 0.4461(4) 0.3361(3) 0.9027(3) 0.0250(6) Uani 1 1 d . . . . .
HB3A_5 H 0.501199 0.429713 0.896628 0.030 Uiso 1 1 calc R U . . .
HB3B_5 H 0.394307 0.333542 0.962340 0.030 Uiso 1 1 calc R U . . .
CG3_5 C 0.3352(3) 0.2756(3) 0.7903(2) 0.0186(5) Uani 1 1 d . . . . .
HG3A_5 H 0.237889 0.231772 0.803626 0.022 Uiso 1 1 calc R U . . .
HG3B_5 H 0.328309 0.346842 0.740614 0.022 Uiso 1 1 calc R U . . .
N_6 N 0.1849(3) 0.0312(2) 0.4450(2) 0.0194(5) Uani 1 1 d . . . . .
H_6 H 0.138963 0.089203 0.429834 0.023 Uiso 1 1 calc R U . . .
CA_6 C 0.1624(3) -0.0740(3) 0.3608(2) 0.0204(5) Uani 1 1 d . . . . .
HAA_6 H 0.070172 -0.086053 0.303701 0.025 Uiso 1 1 calc R U . . .
HAB_6 H 0.153183 -0.157926 0.396619 0.025 Uiso 1 1 calc R U . . .
CB_6 C 0.2874(3) -0.0443(3) 0.3033(3) 0.0209(6) Uani 1 1 d . . . . .
HBA_6 H 0.280501 0.024870 0.251260 0.025 Uiso 1 1 calc R U . . .
HBB_6 H 0.381275 -0.009174 0.360518 0.025 Uiso 1 1 calc R U . . .
C_6 C 0.2848(3) -0.1653(3) 0.2392(2) 0.0192(5) Uani 1 1 d . . . . .
O_6 O 0.2354(3) -0.2784(2) 0.2608(2) 0.0278(5) Uani 1 1 d . . . . .
O_7 O 0.3471(2) -0.1320(2) 0.15374(18) 0.0227(4) Uani 1 1 d . . . . .
C1_7 C 0.3616(4) -0.2380(3) 0.0897(3) 0.0256(6) Uani 1 1 d . . . . .
H1A_7 H 0.364770 -0.212032 0.013212 0.031 Uiso 1 1 calc R U . . .
H1B_7 H 0.274876 -0.317730 0.083198 0.031 Uiso 1 1 calc R U . . .
C2_7 C 0.4965(3) -0.2718(3) 0.1418(2) 0.0211(6) Uani 1 1 d . . . . .
C3_7 C 0.6039(3) -0.1972(3) 0.2335(3) 0.0225(6) Uani 1 1 d . . . . .
H3_7 H 0.591429 -0.123651 0.268269 0.027 Uiso 1 1 calc R U . . .
C4_7 C 0.7298(3) -0.2297(3) 0.2748(3) 0.0228(6) Uani 1 1 d . . . . .
H4_7 H 0.802857 -0.178193 0.337288 0.027 Uiso 1 1 calc R U . . .
C5_7 C 0.7483(4) -0.3373(3) 0.2246(3) 0.0223(6) Uani 1 1 d . . . . .
H5_7 H 0.834514 -0.358851 0.252250 0.027 Uiso 1 1 calc R U . . .
C6_7 C 0.6411(4) -0.4137(3) 0.1341(3) 0.0253(6) Uani 1 1 d . . . . .
H6_7 H 0.653078 -0.488164 0.100461 0.030 Uiso 1 1 calc R U . . .
C7_7 C 0.5159(4) -0.3806(3) 0.0928(3) 0.0239(6) Uani 1 1 d . . . . .
H7_7 H 0.442908 -0.432634 0.030572 0.029 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
Br_1 C1_1 1.903(3) . ?
C1_1 C6_1 1.380(4) . ?
C1_1 C2_1 1.380(4) . ?
C2_1 C3_1 1.391(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.396(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.395(4) . ?
C4_1 N3AA_1 1.413(4) . ?
C5_1 C6_1 1.393(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
N3AA_1 C_1 1.385(3) . ?
N3AA_1 H3AA_1 0.8800 . ?
C_1 O_1 1.228(3) . ?
C_1 N_2 1.356(3) . ?
N_2 CA_2 1.467(3) . ?
N_2 H_2 0.8800 . ?
CA_2 CBB_2 1.526(4) . ?
CA_2 CB_2 1.539(4) . ?
CA_2 HA_2 1.0000 . ?
CBB_2 N1_2 1.448(4) . ?
CBB_2 HBBA_2 0.9900 . ?
CBB_2 HBBB_2 0.9900 . ?
N1_2 C_2 1.355(4) . ?
N1_2 H1_2 0.8800 . ?
C_2 O_2 1.239(3) . ?
C_2 N_3 1.360(4) . ?
CB_2 CG_2 1.509(4) . ?
CB_2 HBA_2 0.9900 . ?
CB_2 HBB_2 0.9900 . ?
CG_2 CD2_2 1.369(5) . ?
CG_2 CD1_2 1.379(5) . ?
CD1_2 CE1_2 1.386(5) . ?
CD1_2 HD1_2 0.9500 . ?
CE1_2 CZ_2 1.364(6) . ?
CE1_2 HE1_2 0.9500 . ?
CZ_2 CE2_2 1.383(7) . ?
CZ_2 HZ_2 0.9500 . ?
CE2_2 CD2_2 1.385(6) . ?
CE2_2 HE2_2 0.9500 . ?
CD2_2 HD2_2 0.9500 . ?
N_3 CA_3 1.455(3) . ?
N_3 H_3 0.8800 . ?
CA_3 CB1_3 1.551(4) . ?
CA_3 CBB_3 1.557(4) . ?
CA_3 HA_3 1.0000 . ?
CBB_3 N1_3 1.466(3) . ?
CBB_3 CG2_3 1.540(4) . ?
CBB_3 CG3_3 1.541(4) . ?
N1_3 C_3 1.375(4) . ?
N1_3 H1_3 0.8800 . ?
C_3 O_3 1.232(3) . ?
C_3 N_4 1.360(3) . ?
CB1_3 CG1_3 1.528(4) . ?
CB1_3 HB1A_3 0.9900 . ?
CB1_3 HB1B_3 0.9900 . ?
CG1_3 CB2_3 1.532(4) . ?
CG1_3 CB3_3 1.535(4) . ?
CG1_3 HG1_3 1.0000 . ?
CB2_3 CG2_3 1.540(4) . ?
CB2_3 HB2A_3 0.9900 . ?
CB2_3 HB2B_3 0.9900 . ?
CG2_3 HG2A_3 0.9900 . ?
CG2_3 HG2B_3 0.9900 . ?
CB3_3 CG3_3 1.550(4) . ?
CB3_3 HB3A_3 0.9900 . ?
CB3_3 HB3B_3 0.9900 . ?
CG3_3 HG3A_3 0.9900 . ?
CG3_3 HG3B_3 0.9900 . ?
N_4 CA_4 1.464(4) . ?
N_4 H_4 0.8800 . ?
CA_4 CB_4 1.525(4) . ?
CA_4 C8AA_4 1.536(4) . ?
CA_4 HA_4 1.0000 . ?
C8AA_4 N1_4 1.452(4) . ?
C8AA_4 HBBA_4 0.9900 . ?
C8AA_4 HBBB_4 0.9900 . ?
N1_4 C_4 1.366(3) . ?
N1_4 H1_4 0.8800 . ?
C_4 O_4 1.247(3) . ?
C_4 N_5 1.356(3) . ?
CB_4 HBA_4 0.9800 . ?
CB_4 HBB_4 0.9800 . ?
CB_4 HBC_4 0.9800 . ?
N_5 CA_5 1.449(3) . ?
N_5 H_5 0.8800 . ?
CA_5 CB1_5 1.553(4) . ?
CA_5 CBB_5 1.554(4) . ?
CA_5 HA_5 1.0000 . ?
CBB_5 N1_5 1.460(3) . ?
CBB_5 CG3_5 1.537(4) . ?
CBB_5 CG2_5 1.542(4) . ?
N1_5 C_5 1.360(4) . ?
N1_5 H6AA_5 0.8800 . ?
C_5 O_5 1.245(3) . ?
C_5 N_6 1.360(4) . ?
CB1_5 CG1_5 1.531(4) . ?
CB1_5 HB1A_5 0.9900 . ?
CB1_5 HB1B_5 0.9900 . ?
CG1_5 CB2_5 1.529(4) . ?
CG1_5 CB3_5 1.529(4) . ?
CG1_5 HG1_5 1.0000 . ?
CB2_5 CG2_5 1.547(4) . ?
CB2_5 HB2A_5 0.9900 . ?
CB2_5 HB2B_5 0.9900 . ?
CG2_5 HG2A_5 0.9900 . ?
CG2_5 HG2B_5 0.9900 . ?
CB3_5 CG3_5 1.541(4) . ?
CB3_5 HB3A_5 0.9900 . ?
CB3_5 HB3B_5 0.9900 . ?
CG3_5 HG3A_5 0.9900 . ?
CG3_5 HG3B_5 0.9900 . ?
N_6 CA_6 1.453(4) . ?
N_6 H_6 0.8800 . ?
CA_6 CB_6 1.528(4) . ?
CA_6 HAA_6 0.9900 . ?
CA_6 HAB_6 0.9900 . ?
CB_6 C_6 1.502(4) . ?
CB_6 HBA_6 0.9900 . ?
CB_6 HBB_6 0.9900 . ?
C_6 O_6 1.210(4) . ?
C_6 O_7 1.341(4) . ?
O_7 C1_7 1.442(4) . ?
C1_7 C2_7 1.507(4) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 C3_7 1.393(4) . ?
C2_7 C7_7 1.396(4) . ?
C3_7 C4_7 1.395(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.387(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.388(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C7_7 1.392(5) . ?
C6_7 H6_7 0.9500 . ?
C7_7 H7_7 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
C6_1 C1_1 C2_1 121.6(3) . . ?
C6_1 C1_1 Br_1 118.9(2) . . ?
C2_1 C1_1 Br_1 119.5(2) . . ?
C1_1 C2_1 C3_1 119.1(3) . . ?
C1_1 C2_1 H2_1 120.4 . . ?
C3_1 C2_1 H2_1 120.4 . . ?
C2_1 C3_1 C4_1 120.5(3) . . ?
C2_1 C3_1 H3_1 119.7 . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C5_1 C4_1 C3_1 119.1(3) . . ?
C5_1 C4_1 N3AA_1 119.4(3) . . ?
C3_1 C4_1 N3AA_1 121.5(3) . . ?
C6_1 C5_1 C4_1 120.4(3) . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C1_1 C6_1 C5_1 119.2(3) . . ?
C1_1 C6_1 H6_1 120.4 . . ?
C5_1 C6_1 H6_1 120.4 . . ?
C_1 N3AA_1 C4_1 121.5(2) . . ?
C_1 N3AA_1 H3AA_1 119.2 . . ?
C4_1 N3AA_1 H3AA_1 119.2 . . ?
O_1 C_1 N_2 123.3(2) . . ?
O_1 C_1 N3AA_1 122.8(3) . . ?
N_2 C_1 N3AA_1 113.9(2) . . ?
C_1 N_2 CA_2 120.5(2) . . ?
C_1 N_2 H_2 119.8 . . ?
CA_2 N_2 H_2 119.8 . . ?
N_2 CA_2 CBB_2 111.2(2) . . ?
N_2 CA_2 CB_2 108.3(2) . . ?
CBB_2 CA_2 CB_2 112.9(2) . . ?
N_2 CA_2 HA_2 108.1 . . ?
CBB_2 CA_2 HA_2 108.1 . . ?
CB_2 CA_2 HA_2 108.1 . . ?
N1_2 CBB_2 CA_2 112.1(2) . . ?
N1_2 CBB_2 HBBA_2 109.2 . . ?
CA_2 CBB_2 HBBA_2 109.2 . . ?
N1_2 CBB_2 HBBB_2 109.2 . . ?
CA_2 CBB_2 HBBB_2 109.2 . . ?
HBBA_2 CBB_2 HBBB_2 107.9 . . ?
C_2 N1_2 CBB_2 122.3(2) . . ?
C_2 N1_2 H1_2 118.8 . . ?
CBB_2 N1_2 H1_2 118.8 . . ?
O_2 C_2 N1_2 122.4(3) . . ?
O_2 C_2 N_3 123.2(3) . . ?
N1_2 C_2 N_3 114.4(2) . . ?
CG_2 CB_2 CA_2 113.7(2) . . ?
CG_2 CB_2 HBA_2 108.8 . . ?
CA_2 CB_2 HBA_2 108.8 . . ?
CG_2 CB_2 HBB_2 108.8 . . ?
CA_2 CB_2 HBB_2 108.8 . . ?
HBA_2 CB_2 HBB_2 107.7 . . ?
CD2_2 CG_2 CD1_2 118.3(3) . . ?
CD2_2 CG_2 CB_2 120.5(3) . . ?
CD1_2 CG_2 CB_2 121.2(3) . . ?
CG_2 CD1_2 CE1_2 121.6(3) . . ?
CG_2 CD1_2 HD1_2 119.2 . . ?
CE1_2 CD1_2 HD1_2 119.2 . . ?
CZ_2 CE1_2 CD1_2 119.8(4) . . ?
CZ_2 CE1_2 HE1_2 120.1 . . ?
CD1_2 CE1_2 HE1_2 120.1 . . ?
CE1_2 CZ_2 CE2_2 118.9(4) . . ?
CE1_2 CZ_2 HZ_2 120.5 . . ?
CE2_2 CZ_2 HZ_2 120.5 . . ?
CZ_2 CE2_2 CD2_2 120.9(4) . . ?
CZ_2 CE2_2 HE2_2 119.5 . . ?
CD2_2 CE2_2 HE2_2 119.5 . . ?
CG_2 CD2_2 CE2_2 120.3(4) . . ?
CG_2 CD2_2 HD2_2 119.9 . . ?
CE2_2 CD2_2 HD2_2 119.9 . . ?
C_2 N_3 CA_3 123.4(2) . . ?
C_2 N_3 H_3 118.3 . . ?
CA_3 N_3 H_3 118.3 . . ?
N_3 CA_3 CB1_3 110.1(2) . . ?
N_3 CA_3 CBB_3 111.6(2) . . ?
CB1_3 CA_3 CBB_3 109.3(2) . . ?
N_3 CA_3 HA_3 108.6 . . ?
CB1_3 CA_3 HA_3 108.6 . . ?
CBB_3 CA_3 HA_3 108.6 . . ?
N1_3 CBB_3 CG2_3 111.9(2) . . ?
N1_3 CBB_3 CG3_3 108.9(2) . . ?
CG2_3 CBB_3 CG3_3 106.7(2) . . ?
N1_3 CBB_3 CA_3 111.3(2) . . ?
CG2_3 CBB_3 CA_3 110.0(2) . . ?
CG3_3 CBB_3 CA_3 108.0(2) . . ?
C_3 N1_3 CBB_3 123.5(2) . . ?
C_3 N1_3 H1_3 118.2 . . ?
CBB_3 N1_3 H1_3 118.2 . . ?
O_3 C_3 N_4 122.5(3) . . ?
O_3 C_3 N1_3 122.2(2) . . ?
N_4 C_3 N1_3 115.3(2) . . ?
CG1_3 CB1_3 CA_3 110.2(2) . . ?
CG1_3 CB1_3 HB1A_3 109.6 . . ?
CA_3 CB1_3 HB1A_3 109.6 . . ?
CG1_3 CB1_3 HB1B_3 109.6 . . ?
CA_3 CB1_3 HB1B_3 109.6 . . ?
HB1A_3 CB1_3 HB1B_3 108.1 . . ?
CB1_3 CG1_3 CB2_3 108.2(2) . . ?
CB1_3 CG1_3 CB3_3 108.9(2) . . ?
CB2_3 CG1_3 CB3_3 108.8(2) . . ?
CB1_3 CG1_3 HG1_3 110.3 . . ?
CB2_3 CG1_3 HG1_3 110.3 . . ?
CB3_3 CG1_3 HG1_3 110.3 . . ?
CG1_3 CB2_3 CG2_3 109.3(2) . . ?
CG1_3 CB2_3 HB2A_3 109.8 . . ?
CG2_3 CB2_3 HB2A_3 109.8 . . ?
CG1_3 CB2_3 HB2B_3 109.8 . . ?
CG2_3 CB2_3 HB2B_3 109.8 . . ?
HB2A_3 CB2_3 HB2B_3 108.3 . . ?
CBB_3 CG2_3 CB2_3 110.1(2) . . ?
CBB_3 CG2_3 HG2A_3 109.6 . . ?
CB2_3 CG2_3 HG2A_3 109.6 . . ?
CBB_3 CG2_3 HG2B_3 109.6 . . ?
CB2_3 CG2_3 HG2B_3 109.6 . . ?
HG2A_3 CG2_3 HG2B_3 108.2 . . ?
CG1_3 CB3_3 CG3_3 110.2(2) . . ?
CG1_3 CB3_3 HB3A_3 109.6 . . ?
CG3_3 CB3_3 HB3A_3 109.6 . . ?
CG1_3 CB3_3 HB3B_3 109.6 . . ?
CG3_3 CB3_3 HB3B_3 109.6 . . ?
HB3A_3 CB3_3 HB3B_3 108.1 . . ?
CBB_3 CG3_3 CB3_3 109.3(2) . . ?
CBB_3 CG3_3 HG3A_3 109.8 . . ?
CB3_3 CG3_3 HG3A_3 109.8 . . ?
CBB_3 CG3_3 HG3B_3 109.8 . . ?
CB3_3 CG3_3 HG3B_3 109.8 . . ?
HG3A_3 CG3_3 HG3B_3 108.3 . . ?
C_3 N_4 CA_4 122.3(2) . . ?
C_3 N_4 H_4 118.8 . . ?
CA_4 N_4 H_4 118.8 . . ?
N_4 CA_4 CB_4 111.0(2) . . ?
N_4 CA_4 C8AA_4 110.5(2) . . ?
CB_4 CA_4 C8AA_4 111.1(2) . . ?
N_4 CA_4 HA_4 108.0 . . ?
CB_4 CA_4 HA_4 108.0 . . ?
C8AA_4 CA_4 HA_4 108.0 . . ?
N1_4 C8AA_4 CA_4 112.5(2) . . ?
N1_4 C8AA_4 HBBA_4 109.1 . . ?
CA_4 C8AA_4 HBBA_4 109.1 . . ?
N1_4 C8AA_4 HBBB_4 109.1 . . ?
CA_4 C8AA_4 HBBB_4 109.1 . . ?
HBBA_4 C8AA_4 HBBB_4 107.8 . . ?
C_4 N1_4 C8AA_4 118.4(2) . . ?
C_4 N1_4 H1_4 120.8 . . ?
C8AA_4 N1_4 H1_4 120.8 . . ?
O_4 C_4 N_5 123.1(2) . . ?
O_4 C_4 N1_4 121.5(2) . . ?
N_5 C_4 N1_4 115.3(2) . . ?
CA_4 CB_4 HBA_4 109.5 . . ?
CA_4 CB_4 HBB_4 109.5 . . ?
HBA_4 CB_4 HBB_4 109.5 . . ?
CA_4 CB_4 HBC_4 109.5 . . ?
HBA_4 CB_4 HBC_4 109.5 . . ?
HBB_4 CB_4 HBC_4 109.5 . . ?
C_4 N_5 CA_5 122.8(2) . . ?
C_4 N_5 H_5 118.6 . . ?
CA_5 N_5 H_5 118.6 . . ?
N_5 CA_5 CB1_5 112.5(2) . . ?
N_5 CA_5 CBB_5 112.6(2) . . ?
CB1_5 CA_5 CBB_5 108.6(2) . . ?
N_5 CA_5 HA_5 107.6 . . ?
CB1_5 CA_5 HA_5 107.6 . . ?
CBB_5 CA_5 HA_5 107.6 . . ?
N1_5 CBB_5 CG3_5 106.3(2) . . ?
N1_5 CBB_5 CG2_5 112.9(2) . . ?
CG3_5 CBB_5 CG2_5 109.1(2) . . ?
N1_5 CBB_5 CA_5 112.3(2) . . ?
CG3_5 CBB_5 CA_5 109.1(2) . . ?
CG2_5 CBB_5 CA_5 107.1(2) . . ?
C_5 N1_5 CBB_5 125.1(2) . . ?
C_5 N1_5 H6AA_5 117.5 . . ?
CBB_5 N1_5 H6AA_5 117.5 . . ?
O_5 C_5 N_6 121.7(2) . . ?
O_5 C_5 N1_5 123.7(2) . . ?
N_6 C_5 N1_5 114.5(2) . . ?
CG1_5 CB1_5 CA_5 110.9(2) . . ?
CG1_5 CB1_5 HB1A_5 109.5 . . ?
CA_5 CB1_5 HB1A_5 109.5 . . ?
CG1_5 CB1_5 HB1B_5 109.5 . . ?
CA_5 CB1_5 HB1B_5 109.5 . . ?
HB1A_5 CB1_5 HB1B_5 108.1 . . ?
CB2_5 CG1_5 CB3_5 109.1(3) . . ?
CB2_5 CG1_5 CB1_5 109.6(3) . . ?
CB3_5 CG1_5 CB1_5 108.1(2) . . ?
CB2_5 CG1_5 HG1_5 110.0 . . ?
CB3_5 CG1_5 HG1_5 110.0 . . ?
CB1_5 CG1_5 HG1_5 110.0 . . ?
CG1_5 CB2_5 CG2_5 109.6(2) . . ?
CG1_5 CB2_5 HB2A_5 109.8 . . ?
CG2_5 CB2_5 HB2A_5 109.8 . . ?
CG1_5 CB2_5 HB2B_5 109.8 . . ?
CG2_5 CB2_5 HB2B_5 109.8 . . ?
HB2A_5 CB2_5 HB2B_5 108.2 . . ?
CBB_5 CG2_5 CB2_5 109.8(2) . . ?
CBB_5 CG2_5 HG2A_5 109.7 . . ?
CB2_5 CG2_5 HG2A_5 109.7 . . ?
CBB_5 CG2_5 HG2B_5 109.7 . . ?
CB2_5 CG2_5 HG2B_5 109.7 . . ?
HG2A_5 CG2_5 HG2B_5 108.2 . . ?
CG1_5 CB3_5 CG3_5 109.3(2) . . ?
CG1_5 CB3_5 HB3A_5 109.8 . . ?
CG3_5 CB3_5 HB3A_5 109.8 . . ?
CG1_5 CB3_5 HB3B_5 109.8 . . ?
CG3_5 CB3_5 HB3B_5 109.8 . . ?
HB3A_5 CB3_5 HB3B_5 108.3 . . ?
CBB_5 CG3_5 CB3_5 110.7(2) . . ?
CBB_5 CG3_5 HG3A_5 109.5 . . ?
CB3_5 CG3_5 HG3A_5 109.5 . . ?
CBB_5 CG3_5 HG3B_5 109.5 . . ?
CB3_5 CG3_5 HG3B_5 109.5 . . ?
HG3A_5 CG3_5 HG3B_5 108.1 . . ?
C_5 N_6 CA_6 119.7(2) . . ?
C_5 N_6 H_6 120.1 . . ?
CA_6 N_6 H_6 120.1 . . ?
N_6 CA_6 CB_6 112.1(2) . . ?
N_6 CA_6 HAA_6 109.2 . . ?
CB_6 CA_6 HAA_6 109.2 . . ?
N_6 CA_6 HAB_6 109.2 . . ?
CB_6 CA_6 HAB_6 109.2 . . ?
HAA_6 CA_6 HAB_6 107.9 . . ?
C_6 CB_6 CA_6 112.0(2) . . ?
C_6 CB_6 HBA_6 109.2 . . ?
CA_6 CB_6 HBA_6 109.2 . . ?
C_6 CB_6 HBB_6 109.2 . . ?
CA_6 CB_6 HBB_6 109.2 . . ?
HBA_6 CB_6 HBB_6 107.9 . . ?
O_6 C_6 O_7 123.4(3) . . ?
O_6 C_6 CB_6 125.7(3) . . ?
O_7 C_6 CB_6 110.9(2) . . ?
C_6 O_7 C1_7 116.9(2) . . ?
O_7 C1_7 C2_7 112.7(3) . . ?
O_7 C1_7 H1A_7 109.1 . . ?
C2_7 C1_7 H1A_7 109.1 . . ?
O_7 C1_7 H1B_7 109.1 . . ?
C2_7 C1_7 H1B_7 109.1 . . ?
H1A_7 C1_7 H1B_7 107.8 . . ?
C3_7 C2_7 C7_7 118.9(3) . . ?
C3_7 C2_7 C1_7 123.0(3) . . ?
C7_7 C2_7 C1_7 118.0(3) . . ?
C2_7 C3_7 C4_7 120.5(3) . . ?
C2_7 C3_7 H3_7 119.8 . . ?
C4_7 C3_7 H3_7 119.8 . . ?
C5_7 C4_7 C3_7 120.0(3) . . ?
C5_7 C4_7 H4_7 120.0 . . ?
C3_7 C4_7 H4_7 120.0 . . ?
C4_7 C5_7 C6_7 120.2(3) . . ?
C4_7 C5_7 H5_7 119.9 . . ?
C6_7 C5_7 H5_7 119.9 . . ?
C5_7 C6_7 C7_7 119.7(3) . . ?
C5_7 C6_7 H6_7 120.1 . . ?
C7_7 C6_7 H6_7 120.1 . . ?
C6_7 C7_7 C2_7 120.7(3) . . ?
C6_7 C7_7 H7_7 119.6 . . ?
C2_7 C7_7 H7_7 119.6 . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_Cpd4-pm04-91
_database_code_depnum_ccdc_archive 'CCDC 1982734'
loop_
_audit_author_name
_audit_author_address
'Claude Didierjean'
;University of Lorraine
France
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H113 Br N18 O11'
_chemical_formula_sum            'C81 H113 Br N19 O10'
_chemical_formula_weight         1592.81
_chemical_absolute_configuration syn
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   11.7593(3)
_cell_length_b                   11.7593(3)
_cell_length_c                   63.070(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8721.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18292
_cell_measurement_temperature    114.6(3)
_cell_measurement_theta_max      75.9850
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 1 0.2087
0 5 -1 0.2087
-5 0 -3 0.1695
5 0 3 0.1695
0 0 1 0.0492
0 0 -1 0.0626
-5 1 -4 0.1800
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_F_000             3388
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            42420
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.685
_diffrn_reflns_theta_min         3.759
_diffrn_ambient_temperature      114.6(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.675
_reflns_Friedel_fraction_max     0.626
_reflns_number_gt                13770
_reflns_number_total             14853
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         14853
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0986
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+86.2825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 CB_2, CG_2, CD2_2, CD1_2, CE2_2, CE1_2, CZ_2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 CB_6, CG_6, CD2_6, CD1_6, CE2_6, CE1_6, CZ_6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C_10, O_10, O_11, C1_11, C2_11, C3_11, C4_11, C5_11, C6_11, C7_11
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
CB_2 \\sim CG_2 \\sim CD2_2 \\sim CD1_2 \\sim CE2_2 \\sim CE1_2 \\sim CZ_2:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
CB_6 \\sim CG_6 \\sim CD2_6 \\sim CD1_6 \\sim CE2_6 \\sim CE1_6 \\sim CZ_6:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C_10 \\sim O_10 \\sim O_11 \\sim C1_11 \\sim C2_11 \\sim C3_11 \\sim C4_11
\\sim C5_11 \\sim C6_11 \\sim C7_11: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4.a Ternary CH refined with riding coordinates:
 CA(HA), CA(HA), CG1(HG1), CA(HA), CA(HA), CG1(HG1), CA(HA), CA(HA), CG1(HG1),
 CA(HA), CA(HA), CG1(HG1)
4.b Secondary CH2 refined with riding coordinates:
 CBB(HBBA,HBBB), CB(HBA,HBB), CB1(HB1A,HB1B), CB2(HB2A,HB2B), CG2(HG2A,HG2B),
 CB3(HB3A,HB3B), CG3(HG3A,HG3B), CBB(HBBA,HBBB), CB1(HB1A,HB1B), CB2(HB2A,HB2B),
  CG2(HG2A,HG2B), CB3(HB3A,HB3B), CG3(HG3A,HG3B), CBB(HBBA,HBBB), CB(HBA,HBB),
 CB1(HB1A,HB1B), CB2(HB2A,HB2B), CG2(HG2A,HG2B), CB3(HB3A,HB3B), CG3(HG3A,HG3B),
  CBB(HBBA,HBBB), CB1(HB1A,HB1B), CB2(HB2A,HB2B), CG2(HG2A,HG2B), CB3(HB3A,
 HB3B), CG3(HG3A,HG3B), CA(HAA,HAB), CB(HBA,HBB), C1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), N1(H1), N(H), N1(H1), CD1(HD1), CE1(HE1),
 CZ(HZ), CE2(HE2), CD2(HD2), N(H), N1(H1), N(H), N1(H1), N(H), N1(H1), N(H),
 N1(H1), CD1(HD1), CE1(HE1), CZ(HZ), CE2(HE2), CD2(HD2), N(H), N1(H1), N(H),
 N1(H1), N(H), N1(H1), N(H), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
4.d Idealised Me refined as rotating group:
 CB(HBA,HBB,HBC), CB(HBA,HBB,HBC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br_1 Br -1.35608(12) -0.98271(13) -0.41239(3) 0.0473(4) Uani 1 1 d . . . . .
C1_1 C -1.2634(11) -0.8543(12) -0.40471(19) 0.038(3) Uani 1 1 d . . . . .
C2_1 C -1.3109(11) -0.7678(12) -0.3926(2) 0.039(3) Uani 1 1 d . . . . .
H2_1 H -1.386871 -0.770584 -0.388557 0.047 Uiso 1 1 calc R . . . .
C3_1 C -1.2431(11) -0.6785(12) -0.3867(2) 0.038(3) Uani 1 1 d . . . . .
H3_1 H -1.273445 -0.620336 -0.378499 0.045 Uiso 1 1 calc R . . . .
C4_1 C -1.1277(11) -0.6733(10) -0.39304(18) 0.032(3) Uani 1 1 d . . . . .
C5_1 C -1.0854(10) -0.7624(11) -0.40540(18) 0.032(3) Uani 1 1 d . . . . .
H5_1 H -1.009851 -0.760622 -0.409765 0.038 Uiso 1 1 calc R . . . .
C6_1 C -1.1521(10) -0.8517(11) -0.4112(2) 0.035(3) Uani 1 1 d . . . . .
H6_1 H -1.122661 -0.910195 -0.419492 0.042 Uiso 1 1 calc R . . . .
N1_1 N -1.0603(8) -0.5849(8) -0.38513(16) 0.030(2) Uani 1 1 d . . . . .
H1_1 H -1.081101 -0.552993 -0.373494 0.036 Uiso 1 1 calc R . . . .
C_1 C -0.9630(9) -0.5459(10) -0.39476(18) 0.026(2) Uani 1 1 d . . . . .
O_1 O -0.9458(6) -0.5501(7) -0.41407(12) 0.0319(18) Uani 1 1 d . . . . .
N_2 N -0.8909(8) -0.4969(8) -0.38115(15) 0.029(2) Uani 1 1 d . . . . .
H_2 H -0.901925 -0.507663 -0.367825 0.034 Uiso 1 1 calc R . . . .
CA_2 C -0.7949(9) -0.4264(11) -0.38744(19) 0.031(3) Uani 1 1 d . . . . .
HA_2 H -0.796148 -0.416221 -0.402863 0.037 Uiso 1 1 calc R . . . .
CBB_2 C -0.6853(11) -0.4830(10) -0.3811(2) 0.034(3) Uani 1 1 d . . . . .
HBBA_2 H -0.622096 -0.435184 -0.385430 0.041 Uiso 1 1 calc R . . . .
HBBB_2 H -0.682873 -0.490118 -0.365821 0.041 Uiso 1 1 calc R . . . .
N1_2 N -0.6716(8) -0.5965(8) -0.39072(16) 0.032(2) Uani 1 1 d . . . . .
H1_2 H -0.682745 -0.656542 -0.383218 0.038 Uiso 1 1 calc R . . . .
C_2 C -0.6414(9) -0.6059(8) -0.41137(19) 0.026(2) Uani 1 1 d . . . . .
O_2 O -0.5983(7) -0.5244(6) -0.42117(13) 0.0283(17) Uani 1 1 d . . . . .
CB_2 C -0.8026(11) -0.3080(11) -0.3765(2) 0.041(3) Uani 1 1 d . U . . .
HBA_2 H -0.777132 -0.314939 -0.361967 0.049 Uiso 1 1 calc R . . . .
HBB_2 H -0.751863 -0.255644 -0.383723 0.049 Uiso 1 1 calc R . . . .
CG_2 C -0.9234(11) -0.2589(10) -0.3768(2) 0.039(2) Uani 1 1 d . U . . .
CD1_2 C -0.9749(12) -0.2260(13) -0.3958(2) 0.047(3) Uani 1 1 d . U . . .
HD1_2 H -0.935488 -0.232743 -0.408476 0.056 Uiso 1 1 calc R . . . .
CE1_2 C -1.0856(13) -0.1830(13) -0.3956(3) 0.054(3) Uani 1 1 d . U . . .
HE1_2 H -1.119258 -0.159038 -0.408198 0.065 Uiso 1 1 calc R . . . .
CZ_2 C -1.1446(13) -0.1762(13) -0.3769(3) 0.060(4) Uani 1 1 d . U . . .
HZ_2 H -1.218179 -0.147306 -0.376827 0.072 Uiso 1 1 calc R . . . .
CE2_2 C -1.0961(14) -0.2117(14) -0.3582(3) 0.063(4) Uani 1 1 d . U . . .
HE2_2 H -1.137190 -0.207367 -0.345668 0.076 Uiso 1 1 calc R . . . .
CD2_2 C -0.9874(13) -0.2534(12) -0.3581(3) 0.050(3) Uani 1 1 d . U . . .
HD2_2 H -0.955677 -0.278398 -0.345415 0.061 Uiso 1 1 calc R . . . .
N_3 N -0.6552(9) -0.7077(8) -0.42038(16) 0.032(2) Uani 1 1 d . . . . .
H_3 H -0.669799 -0.764813 -0.412311 0.039 Uiso 1 1 calc R . . . .
CA_3 C -0.6470(9) -0.7275(9) -0.44321(19) 0.026(2) Uani 1 1 d . . . . .
HA_3 H -0.594552 -0.671036 -0.449126 0.031 Uiso 1 1 calc R . . . .
CBB_3 C -0.7595(10) -0.7167(9) -0.45483(18) 0.026(2) Uani 1 1 d . . . . .
N1_3 N -0.8093(7) -0.6023(8) -0.45142(15) 0.0247(19) Uani 1 1 d . . . . .
H1_3 H -0.871343 -0.598257 -0.444250 0.030 Uiso 1 1 calc R . . . .
C_3 C -0.7642(9) -0.5031(8) -0.45878(18) 0.022(2) Uani 1 1 d . . . . .
O_3 O -0.6874(7) -0.4979(7) -0.47199(12) 0.0300(18) Uani 1 1 d . . . . .
CB1_3 C -0.5974(11) -0.8469(11) -0.4477(2) 0.043(3) Uani 1 1 d . . . . .
HB1A_3 H -0.527915 -0.839479 -0.455850 0.051 Uiso 1 1 calc R . . . .
HB1B_3 H -0.578790 -0.883743 -0.434372 0.051 Uiso 1 1 calc R . . . .
CG1_3 C -0.6812(12) -0.9197(11) -0.4598(2) 0.039(3) Uani 1 1 d . . . . .
HG1_3 H -0.650482 -0.996527 -0.461665 0.047 Uiso 1 1 calc R . . . .
CB2_3 C -0.7920(12) -0.9243(10) -0.4466(2) 0.040(3) Uani 1 1 d . . . . .
HB2A_3 H -0.775716 -0.950945 -0.432324 0.047 Uiso 1 1 calc R . . . .
HB2B_3 H -0.845868 -0.976179 -0.453046 0.047 Uiso 1 1 calc R . . . .
CG2_3 C -0.8427(10) -0.8026(10) -0.44574(19) 0.033(3) Uani 1 1 d . . . . .
HG2A_3 H -0.912993 -0.800467 -0.453789 0.039 Uiso 1 1 calc R . . . .
HG2B_3 H -0.860120 -0.782800 -0.431165 0.039 Uiso 1 1 calc R . . . .
CB3_3 C -0.7084(13) -0.8676(12) -0.4812(2) 0.046(4) Uani 1 1 d . . . . .
HB3A_3 H -0.770472 -0.909000 -0.487791 0.055 Uiso 1 1 calc R . . . .
HB3B_3 H -0.642525 -0.873286 -0.490425 0.055 Uiso 1 1 calc R . . . .
CG3_3 C -0.7419(11) -0.7420(11) -0.47859(19) 0.037(3) Uani 1 1 d . . . . .
HG3A_3 H -0.811487 -0.726673 -0.486338 0.044 Uiso 1 1 calc R . . . .
HG3B_3 H -0.682429 -0.693527 -0.484237 0.044 Uiso 1 1 calc R . . . .
N_4 N -0.8136(8) -0.4100(8) -0.44976(16) 0.028(2) Uani 1 1 d . . . . .
H_4 H -0.863445 -0.419169 -0.439924 0.034 Uiso 1 1 calc R . . . .
CA_4 C -0.7835(10) -0.2953(9) -0.45649(19) 0.029(3) Uani 1 1 d . . . . .
HA_4 H -0.731833 -0.302542 -0.468611 0.035 Uiso 1 1 calc R . . . .
CBB_4 C -0.7176(10) -0.2333(9) -0.43863(19) 0.029(2) Uani 1 1 d . . . . .
HBBA_4 H -0.696928 -0.157860 -0.443507 0.034 Uiso 1 1 calc R . . . .
HBBB_4 H -0.767145 -0.224618 -0.426443 0.034 Uiso 1 1 calc R . . . .
N1_4 N -0.6148(8) -0.2935(8) -0.43210(16) 0.026(2) Uani 1 1 d . . . . .
H1_4 H -0.615714 -0.338747 -0.421394 0.032 Uiso 1 1 calc R . . . .
C_4 C -0.5174(9) -0.2764(10) -0.44331(18) 0.027(2) Uani 1 1 d . . . . .
O_4 O -0.5023(7) -0.1918(7) -0.45467(13) 0.0348(19) Uani 1 1 d . . . . .
CB_4 C -0.8864(11) -0.2304(10) -0.4640(2) 0.039(3) Uani 1 1 d . . . . .
HBA_4 H -0.921933 -0.270873 -0.475407 0.058 Uiso 1 1 calc GR . . . .
HBB_4 H -0.863541 -0.156407 -0.468787 0.058 Uiso 1 1 calc GR . . . .
HBC_4 H -0.939339 -0.222513 -0.452472 0.058 Uiso 1 1 calc GR . . . .
N_5 N -0.4372(8) -0.3569(9) -0.43982(15) 0.032(2) Uani 1 1 d . . . . .
H_5 H -0.445081 -0.403097 -0.429352 0.038 Uiso 1 1 calc R . . . .
CA_5 C -0.3375(10) -0.3665(11) -0.45353(19) 0.031(3) Uani 1 1 d . . . . .
HA_5 H -0.330201 -0.295667 -0.461601 0.037 Uiso 1 1 calc R . . . .
CBB_5 C -0.3506(9) -0.4660(10) -0.46953(19) 0.029(3) Uani 1 1 d . . . . .
N1_5 N -0.4503(8) -0.4529(8) -0.48275(15) 0.028(2) Uani 1 1 d . . . . .
H1_5 H -0.506246 -0.498043 -0.480252 0.033 Uiso 1 1 calc R . . . .
C_5 C -0.4646(8) -0.3768(9) -0.49867(17) 0.022(2) Uani 1 1 d . . . . .
O_5 O -0.3842(6) -0.3260(7) -0.50700(12) 0.0291(17) Uani 1 1 d . . . . .
CB1_5 C -0.2253(11) -0.3860(13) -0.4412(2) 0.045(3) Uani 1 1 d . . . . .
HB1A_5 H -0.168671 -0.331762 -0.445954 0.054 Uiso 1 1 calc R . . . .
HB1B_5 H -0.238500 -0.372674 -0.426177 0.054 Uiso 1 1 calc R . . . .
CG1_5 C -0.1803(10) -0.5054(12) -0.4442(2) 0.041(3) Uani 1 1 d . . . . .
HG1_5 H -0.115952 -0.519243 -0.434699 0.049 Uiso 1 1 calc R . . . .
CB2_5 C -0.3673(11) -0.5758(10) -0.4572(2) 0.036(3) Uani 1 1 d . . . . .
HB2A_5 H -0.362236 -0.639741 -0.466922 0.044 Uiso 1 1 calc R . . . .
HB2B_5 H -0.442735 -0.576233 -0.451008 0.044 Uiso 1 1 calc R . . . .
CG2_5 C -0.2775(12) -0.5899(12) -0.4395(2) 0.048(4) Uani 1 1 d . . . . .
HG2A_5 H -0.248607 -0.667198 -0.439325 0.058 Uiso 1 1 calc R . . . .
HG2B_5 H -0.311001 -0.573639 -0.425766 0.058 Uiso 1 1 calc R . . . .
CB3_5 C -0.2401(9) -0.4760(11) -0.4823(2) 0.036(3) Uani 1 1 d . . . . .
HB3A_5 H -0.219235 -0.402217 -0.487950 0.043 Uiso 1 1 calc R . . . .
HB3B_5 H -0.250769 -0.527980 -0.494038 0.043 Uiso 1 1 calc R . . . .
CG3_5 C -0.1434(14) -0.5209(16) -0.4674(3) 0.062(5) Uani 1 1 d . . . . .
HG3A_5 H -0.129272 -0.600716 -0.470257 0.074 Uiso 1 1 calc R . . . .
HG3B_5 H -0.073760 -0.479066 -0.470020 0.074 Uiso 1 1 calc R . . . .
N_6 N -0.5725(7) -0.3622(7) -0.50555(14) 0.0233(19) Uani 1 1 d . . . . .
H_6 H -0.624749 -0.406118 -0.500643 0.028 Uiso 1 1 calc R . . . .
CA_6 C -0.6045(10) -0.2747(9) -0.52101(18) 0.026(2) Uani 1 1 d . . . . .
HA_6 H -0.534044 -0.249905 -0.527920 0.032 Uiso 1 1 calc R . . . .
CBB_6 C -0.6545(9) -0.1692(10) -0.50969(17) 0.026(2) Uani 1 1 d . . . . .
HBBA_6 H -0.675529 -0.112770 -0.520201 0.031 Uiso 1 1 calc R . . . .
HBBB_6 H -0.722792 -0.191091 -0.502094 0.031 Uiso 1 1 calc R . . . .
N1_6 N -0.5743(8) -0.1197(8) -0.49498(14) 0.027(2) Uani 1 1 d . . . . .
H1_6 H -0.580511 -0.133336 -0.481629 0.032 Uiso 1 1 calc R . . . .
C_6 C -0.4896(9) -0.0523(10) -0.50211(18) 0.027(2) Uani 1 1 d . . . . .
O_6 O -0.4881(6) -0.0147(7) -0.52044(12) 0.0271(16) Uani 1 1 d . . . . .
CB_6 C -0.6826(9) -0.3172(9) -0.53843(18) 0.027(2) Uani 1 1 d . U . . .
HBA_6 H -0.683434 -0.260947 -0.549672 0.032 Uiso 1 1 calc R . . . .
HBB_6 H -0.649921 -0.386207 -0.544263 0.032 Uiso 1 1 calc R . . . .
CG_6 C -0.8051(10) -0.3423(11) -0.53221(19) 0.032(2) Uani 1 1 d . U . . .
CD1_6 C -0.8878(11) -0.2649(14) -0.5383(2) 0.050(3) Uani 1 1 d . U . . .
HD1_6 H -0.867850 -0.200808 -0.546076 0.060 Uiso 1 1 calc R . . . .
CE1_6 C -0.9987(14) -0.283(2) -0.5328(3) 0.082(5) Uani 1 1 d . U . . .
HE1_6 H -1.053382 -0.229047 -0.536337 0.098 Uiso 1 1 calc R . . . .
CZ_6 C -1.0304(13) -0.379(2) -0.5223(3) 0.091(6) Uani 1 1 d . U . . .
HZ_6 H -1.106824 -0.393264 -0.519683 0.109 Uiso 1 1 calc R . . . .
CE2_6 C -0.9475(14) -0.455(2) -0.5154(3) 0.077(5) Uani 1 1 d . U . . .
HE2_6 H -0.967681 -0.517675 -0.507336 0.092 Uiso 1 1 calc R . . . .
CD2_6 C -0.8336(12) -0.4353(12) -0.5207(2) 0.046(3) Uani 1 1 d . U . . .
HD2_6 H -0.777670 -0.486034 -0.516317 0.055 Uiso 1 1 calc R . . . .
N_7 N -0.4095(8) -0.0255(9) -0.48772(15) 0.030(2) Uani 1 1 d . . . . .
H_7 H -0.418742 -0.046045 -0.474748 0.036 Uiso 1 1 calc R . . . .
CA_7 C -0.3074(10) 0.0375(9) -0.49356(19) 0.029(2) Uani 1 1 d . . . . .
HA_7 H -0.325121 0.083536 -0.506083 0.035 Uiso 1 1 calc R . . . .
CBB_7 C -0.2040(11) -0.0388(11) -0.49899(19) 0.035(3) Uani 1 1 d . . . . .
N1_7 N -0.2374(8) -0.1262(8) -0.51442(14) 0.0245(19) Uani 1 1 d . . . . .
H1_7 H -0.248096 -0.193486 -0.509468 0.029 Uiso 1 1 calc R . . . .
C_7 C -0.2532(8) -0.1132(9) -0.53546(17) 0.020(2) Uani 1 1 d . . . . .
O_7 O -0.2249(7) -0.0252(6) -0.54529(12) 0.0296(18) Uani 1 1 d . . . . .
CB1_7 C -0.2700(12) 0.1190(12) -0.4756(2) 0.046(3) Uani 1 1 d . . . . .
HB1A_7 H -0.279186 0.196939 -0.480290 0.055 Uiso 1 1 calc R . . . .
HB1B_7 H -0.318775 0.107623 -0.463360 0.055 Uiso 1 1 calc R . . . .
CG1_7 C -0.1481(11) 0.1000(12) -0.4691(2) 0.038(3) Uani 1 1 d . . . . .
HG1_7 H -0.126996 0.153641 -0.457916 0.045 Uiso 1 1 calc R . . . .
CB2_7 C -0.1662(11) -0.1059(10) -0.47905(19) 0.032(3) Uani 1 1 d . . . . .
HB2A_7 H -0.227547 -0.154950 -0.474352 0.039 Uiso 1 1 calc R . . . .
HB2B_7 H -0.101221 -0.153240 -0.482472 0.039 Uiso 1 1 calc R . . . .
CG2_7 C -0.1343(13) -0.0222(11) -0.4612(2) 0.044(3) Uani 1 1 d . . . . .
HG2A_7 H -0.183139 -0.034606 -0.448991 0.053 Uiso 1 1 calc R . . . .
HG2B_7 H -0.056212 -0.034983 -0.456808 0.053 Uiso 1 1 calc R . . . .
CB3_7 C -0.1048(10) 0.0335(11) -0.5065(2) 0.036(3) Uani 1 1 d . . . . .
HB3A_7 H -0.126628 0.076796 -0.518945 0.043 Uiso 1 1 calc R . . . .
HB3B_7 H -0.040889 -0.014667 -0.510217 0.043 Uiso 1 1 calc R . . . .
CG3_7 C -0.0709(14) 0.1159(14) -0.4881(2) 0.055(4) Uani 1 1 d . . . . .
HG3A_7 H 0.007176 0.101342 -0.483923 0.066 Uiso 1 1 calc R . . . .
HG3B_7 H -0.075865 0.193876 -0.492990 0.066 Uiso 1 1 calc R . . . .
N_8 N -0.2968(8) -0.2052(7) -0.54552(14) 0.0230(19) Uani 1 1 d . . . . .
H_8 H -0.311413 -0.264793 -0.538111 0.028 Uiso 1 1 calc R . . . .
CA_8 C -0.3203(9) -0.2087(9) -0.56811(17) 0.024(2) Uani 1 1 d . . . . .
HA_8 H -0.285019 -0.142302 -0.574829 0.029 Uiso 1 1 calc R . . . .
CBB_8 C -0.4467(10) -0.2042(8) -0.57191(18) 0.026(2) Uani 1 1 d . . . . .
HBBA_8 H -0.460908 -0.205246 -0.587061 0.031 Uiso 1 1 calc R . . . .
HBBB_8 H -0.481568 -0.271541 -0.565849 0.031 Uiso 1 1 calc R . . . .
N1_8 N -0.4998(8) -0.1040(8) -0.56283(15) 0.028(2) Uani 1 1 d . . . . .
H1_8 H -0.533940 -0.107408 -0.550781 0.034 Uiso 1 1 calc R . . . .
C_8 C -0.4943(9) -0.0043(9) -0.57386(18) 0.024(2) Uani 1 1 d . . . . .
O_8 O -0.4663(7) 0.0015(6) -0.59234(12) 0.0309(18) Uani 1 1 d . . . . .
CB_8 C -0.2686(11) -0.3166(10) -0.5777(2) 0.037(3) Uani 1 1 d . . . . .
HBA_8 H -0.187661 -0.315767 -0.575734 0.056 Uiso 1 1 calc GR . . . .
HBB_8 H -0.285520 -0.319453 -0.592600 0.056 Uiso 1 1 calc GR . . . .
HBC_8 H -0.300225 -0.382198 -0.570841 0.056 Uiso 1 1 calc GR . . . .
N_9 N -0.5255(8) 0.0878(8) -0.56196(15) 0.029(2) Uani 1 1 d . . . . .
H_9 H -0.554937 0.077199 -0.549642 0.035 Uiso 1 1 calc R . . . .
CA_9 C -0.5102(11) 0.2023(11) -0.5696(2) 0.038(3) Uani 1 1 d . . . . .
HA_9 H -0.501318 0.199865 -0.585046 0.045 Uiso 1 1 calc R . . . .
CBB_9 C -0.4013(11) 0.2581(9) -0.55979(19) 0.031(3) Uani 1 1 d . . . . .
N1_9 N -0.3010(9) 0.1900(8) -0.56549(15) 0.031(2) Uani 1 1 d . . . . .
H1_9 H -0.261149 0.160679 -0.555445 0.037 Uiso 1 1 calc R . . . .
C_9 C -0.2678(11) 0.1709(10) -0.58607(19) 0.032(3) Uani 1 1 d . . . . .
O_9 O -0.2989(7) 0.2251(7) -0.60147(13) 0.0340(19) Uani 1 1 d . . . . .
CB1_9 C -0.6109(12) 0.2810(11) -0.5642(2) 0.042(3) Uani 1 1 d . . . . .
HB1A_9 H -0.636928 0.318129 -0.577053 0.051 Uiso 1 1 calc R . . . .
HB1B_9 H -0.673154 0.235629 -0.558718 0.051 Uiso 1 1 calc R . . . .
CG1_9 C -0.5788(12) 0.3712(11) -0.5479(2) 0.045(3) Uani 1 1 d . . . . .
HG1_9 H -0.646067 0.414323 -0.543489 0.054 Uiso 1 1 calc R . . . .
CB2_9 C -0.4089(12) 0.2595(10) -0.5360(2) 0.038(3) Uani 1 1 d . . . . .
HB2A_9 H -0.345774 0.302808 -0.530283 0.046 Uiso 1 1 calc R . . . .
HB2B_9 H -0.403444 0.182393 -0.530670 0.046 Uiso 1 1 calc R . . . .
CG2_9 C -0.5225(13) 0.3133(12) -0.5287(2) 0.047(4) Uani 1 1 d . . . . .
HG2A_9 H -0.572322 0.254923 -0.523036 0.056 Uiso 1 1 calc R . . . .
HG2B_9 H -0.508397 0.368805 -0.517623 0.056 Uiso 1 1 calc R . . . .
CB3_9 C -0.3900(12) 0.3805(11) -0.5680(2) 0.042(3) Uani 1 1 d . . . . .
HB3A_9 H -0.395055 0.381753 -0.583355 0.050 Uiso 1 1 calc R . . . .
HB3B_9 H -0.317207 0.412219 -0.563855 0.050 Uiso 1 1 calc R . . . .
CG3_9 C -0.4890(12) 0.4512(11) -0.5581(2) 0.044(3) Uani 1 1 d . . . . .
HG3A_9 H -0.458779 0.502202 -0.547415 0.053 Uiso 1 1 calc R . . . .
HG3B_9 H -0.524760 0.496903 -0.569043 0.053 Uiso 1 1 calc R . . . .
N_10 N -0.1883(8) 0.0843(8) -0.58764(16) 0.031(2) Uani 1 1 d . . . . .
H_10 H -0.153672 0.060329 -0.576491 0.037 Uiso 1 1 calc R . . . .
CA_10 C -0.1638(10) 0.0343(11) -0.6081(2) 0.033(3) Uani 1 1 d . . . . .
HAA_10 H -0.226228 0.050632 -0.617631 0.040 Uiso 1 1 calc R . . . .
HAB_10 H -0.159119 -0.047635 -0.606467 0.040 Uiso 1 1 calc R . . . .
CB_10 C -0.0532(10) 0.0773(12) -0.6180(2) 0.037(3) Uani 1 1 d . . . . .
HBA_10 H 0.004834 0.082036 -0.607104 0.044 Uiso 1 1 calc R . . . .
HBB_10 H -0.027660 0.023006 -0.628553 0.044 Uiso 1 1 calc R . . . .
C_10 C -0.0664(10) 0.1914(12) -0.6282(2) 0.038(3) Uani 1 1 d . U . . .
O_10 O -0.1331(8) 0.2153(9) -0.64195(15) 0.048(2) Uani 1 1 d . U . . .
O_11 O 0.0089(10) 0.2662(9) -0.62036(15) 0.052(3) Uani 1 1 d . U . . .
C1_11 C -0.0006(19) 0.3820(14) -0.6298(3) 0.076(5) Uani 1 1 d . U . . .
H1A_11 H -0.074932 0.414723 -0.627171 0.091 Uiso 1 1 calc R . . . .
H1B_11 H 0.012813 0.379932 -0.645001 0.091 Uiso 1 1 calc R . . . .
C2_11 C 0.094(2) 0.4501(15) -0.6183(3) 0.078(5) Uani 1 1 d . U . . .
C3_11 C 0.077(3) 0.4765(17) -0.5971(3) 0.111(7) Uani 1 1 d . U . . .
H3_11 H 0.013682 0.449793 -0.589814 0.133 Uiso 1 1 calc R . . . .
C4_11 C 0.159(3) 0.545(2) -0.5869(4) 0.126(8) Uani 1 1 d . U . . .
H4_11 H 0.148517 0.567089 -0.572836 0.151 Uiso 1 1 calc R . . . .
C5_11 C 0.252(3) 0.5792(19) -0.5972(5) 0.121(8) Uani 1 1 d . U . . .
H5_11 H 0.307458 0.618290 -0.589653 0.145 Uiso 1 1 calc R . . . .
C6_11 C 0.269(2) 0.5594(15) -0.6183(4) 0.097(6) Uani 1 1 d . U . . .
H6_11 H 0.332251 0.587769 -0.625413 0.117 Uiso 1 1 calc R . . . .
C7_11 C 0.1848(19) 0.4929(13) -0.6288(4) 0.080(4) Uani 1 1 d . U . . .
H7_11 H 0.192218 0.478546 -0.643273 0.096 Uiso 1 1 calc R . . . .


_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
Br_1 C1_1 1.925(13) . ?
C1_1 C2_1 1.389(19) . ?
C1_1 C6_1 1.372(17) . ?
C2_1 H2_1 0.9300 . ?
C2_1 C3_1 1.369(18) . ?
C3_1 H3_1 0.9300 . ?
C3_1 C4_1 1.416(17) . ?
C4_1 C5_1 1.398(17) . ?
C4_1 N1_1 1.398(15) . ?
C5_1 H5_1 0.9300 . ?
C5_1 C6_1 1.362(16) . ?
C6_1 H6_1 0.9300 . ?
N1_1 H1_1 0.8600 . ?
N1_1 C_1 1.374(13) . ?
C_1 O_1 1.235(13) . ?
C_1 N_2 1.337(14) . ?
N_2 H_2 0.8600 . ?
N_2 CA_2 1.455(14) . ?
CA_2 HA_2 0.9800 . ?
CA_2 CBB_2 1.505(17) . ?
CA_2 CB_2 1.555(17) . ?
CBB_2 HBBA_2 0.9700 . ?
CBB_2 HBBB_2 0.9700 . ?
CBB_2 N1_2 1.474(15) . ?
N1_2 H1_2 0.8600 . ?
N1_2 C_2 1.355(15) . ?
C_2 O_2 1.248(13) . ?
C_2 N_3 1.335(14) . ?
CB_2 HBA_2 0.9700 . ?
CB_2 HBB_2 0.9700 . ?
CB_2 CG_2 1.534(19) . ?
CG_2 CD1_2 1.40(2) . ?
CG_2 CD2_2 1.40(2) . ?
CD1_2 HD1_2 0.9300 . ?
CD1_2 CE1_2 1.40(2) . ?
CE1_2 HE1_2 0.9300 . ?
CE1_2 CZ_2 1.37(2) . ?
CZ_2 HZ_2 0.9300 . ?
CZ_2 CE2_2 1.37(2) . ?
CE2_2 HE2_2 0.9300 . ?
CE2_2 CD2_2 1.37(2) . ?
CD2_2 HD2_2 0.9300 . ?
N_3 H_3 0.8600 . ?
N_3 CA_3 1.462(15) . ?
CA_3 HA_3 0.9800 . ?
CA_3 CBB_3 1.518(16) . ?
CA_3 CB1_3 1.547(16) . ?
CBB_3 N1_3 1.482(13) . ?
CBB_3 CG2_3 1.519(15) . ?
CBB_3 CG3_3 1.542(16) . ?
N1_3 H1_3 0.8600 . ?
N1_3 C_3 1.363(13) . ?
C_3 O_3 1.231(13) . ?
C_3 N_4 1.364(13) . ?
CB1_3 HB1A_3 0.9700 . ?
CB1_3 HB1B_3 0.9700 . ?
CB1_3 CG1_3 1.511(19) . ?
CG1_3 HG1_3 0.9800 . ?
CG1_3 CB2_3 1.549(18) . ?
CG1_3 CB3_3 1.519(18) . ?
CB2_3 HB2A_3 0.9700 . ?
CB2_3 HB2B_3 0.9700 . ?
CB2_3 CG2_3 1.551(17) . ?
CG2_3 HG2A_3 0.9700 . ?
CG2_3 HG2B_3 0.9700 . ?
CB3_3 HB3A_3 0.9700 . ?
CB3_3 HB3B_3 0.9700 . ?
CB3_3 CG3_3 1.537(18) . ?
CG3_3 HG3A_3 0.9700 . ?
CG3_3 HG3B_3 0.9700 . ?
N_4 H_4 0.8600 . ?
N_4 CA_4 1.458(14) . ?
CA_4 HA_4 0.9800 . ?
CA_4 CBB_4 1.550(16) . ?
CA_4 CB_4 1.507(16) . ?
CBB_4 HBBA_4 0.9700 . ?
CBB_4 HBBB_4 0.9700 . ?
CBB_4 N1_4 1.460(14) . ?
N1_4 H1_4 0.8600 . ?
N1_4 C_4 1.360(14) . ?
C_4 O_4 1.239(14) . ?
C_4 N_5 1.354(15) . ?
CB_4 HBA_4 0.9600 . ?
CB_4 HBB_4 0.9600 . ?
CB_4 HBC_4 0.9600 . ?
N_5 H_5 0.8600 . ?
N_5 CA_5 1.461(15) . ?
CA_5 HA_5 0.9800 . ?
CA_5 CBB_5 1.553(17) . ?
CA_5 CB1_5 1.551(17) . ?
CBB_5 N1_5 1.447(14) . ?
CBB_5 CB2_5 1.519(15) . ?
CBB_5 CB3_5 1.532(16) . ?
N1_5 H1_5 0.8600 . ?
N1_5 C_5 1.355(13) . ?
C_5 O_5 1.236(13) . ?
C_5 N_6 1.352(13) . ?
CB1_5 HB1A_5 0.9700 . ?
CB1_5 HB1B_5 0.9700 . ?
CB1_5 CG1_5 1.51(2) . ?
CG1_5 HG1_5 0.9800 . ?
CG1_5 CG2_5 1.544(18) . ?
CG1_5 CG3_5 1.54(2) . ?
CB2_5 HB2A_5 0.9700 . ?
CB2_5 HB2B_5 0.9700 . ?
CB2_5 CG2_5 1.549(19) . ?
CG2_5 HG2A_5 0.9700 . ?
CG2_5 HG2B_5 0.9700 . ?
CB3_5 HB3A_5 0.9700 . ?
CB3_5 HB3B_5 0.9700 . ?
CB3_5 CG3_5 1.565(19) . ?
CG3_5 HG3A_5 0.9700 . ?
CG3_5 HG3B_5 0.9700 . ?
N_6 H_6 0.8600 . ?
N_6 CA_6 1.467(14) . ?
CA_6 HA_6 0.9800 . ?
CA_6 CBB_6 1.548(15) . ?
CA_6 CB_6 1.517(16) . ?
CBB_6 HBBA_6 0.9700 . ?
CBB_6 HBBB_6 0.9700 . ?
CBB_6 N1_6 1.445(14) . ?
N1_6 H1_6 0.8600 . ?
N1_6 C_6 1.350(15) . ?
C_6 O_6 1.238(14) . ?
C_6 N_7 1.346(14) . ?
CB_6 HBA_6 0.9700 . ?
CB_6 HBB_6 0.9700 . ?
CB_6 CG_6 1.521(15) . ?
CG_6 CD1_6 1.386(19) . ?
CG_6 CD2_6 1.355(18) . ?
CD1_6 HD1_6 0.9300 . ?
CD1_6 CE1_6 1.37(2) . ?
CE1_6 HE1_6 0.9300 . ?
CE1_6 CZ_6 1.36(3) . ?
CZ_6 HZ_6 0.9300 . ?
CZ_6 CE2_6 1.39(3) . ?
CE2_6 HE2_6 0.9300 . ?
CE2_6 CD2_6 1.399(19) . ?
CD2_6 HD2_6 0.9300 . ?
N_7 H_7 0.8600 . ?
N_7 CA_7 1.458(15) . ?
CA_7 HA_7 0.9800 . ?
CA_7 CBB_7 1.550(16) . ?
CA_7 CB1_7 1.548(17) . ?
CBB_7 N1_7 1.469(15) . ?
CBB_7 CB2_7 1.549(17) . ?
CBB_7 CB3_7 1.519(17) . ?
N1_7 H1_7 0.8600 . ?
N1_7 C_7 1.348(14) . ?
C_7 O_7 1.251(12) . ?
C_7 N_8 1.355(13) . ?
CB1_7 HB1A_7 0.9700 . ?
CB1_7 HB1B_7 0.9700 . ?
CB1_7 CG1_7 1.507(18) . ?
CG1_7 HG1_7 0.9800 . ?
CG1_7 CG2_7 1.531(18) . ?
CG1_7 CG3_7 1.511(19) . ?
CB2_7 HB2A_7 0.9700 . ?
CB2_7 HB2B_7 0.9700 . ?
CB2_7 CG2_7 1.543(17) . ?
CG2_7 HG2A_7 0.9700 . ?
CG2_7 HG2B_7 0.9700 . ?
CB3_7 HB3A_7 0.9700 . ?
CB3_7 HB3B_7 0.9700 . ?
CB3_7 CG3_7 1.564(18) . ?
CG3_7 HG3A_7 0.9700 . ?
CG3_7 HG3B_7 0.9700 . ?
N_8 H_8 0.8600 . ?
N_8 CA_8 1.452(14) . ?
CA_8 HA_8 0.9800 . ?
CA_8 CBB_8 1.507(15) . ?
CA_8 CB_8 1.532(15) . ?
CBB_8 HBBA_8 0.9700 . ?
CBB_8 HBBB_8 0.9700 . ?
CBB_8 N1_8 1.451(13) . ?
N1_8 H1_8 0.8600 . ?
N1_8 C_8 1.365(13) . ?
C_8 O_8 1.213(13) . ?
C_8 N_9 1.368(14) . ?
CB_8 HBA_8 0.9600 . ?
CB_8 HBB_8 0.9600 . ?
CB_8 HBC_8 0.9600 . ?
N_9 H_9 0.8600 . ?
N_9 CA_9 1.441(15) . ?
CA_9 HA_9 0.9800 . ?
CA_9 CBB_9 1.566(18) . ?
CA_9 CB1_9 1.541(17) . ?
CBB_9 N1_9 1.471(15) . ?
CBB_9 CB2_9 1.501(17) . ?
CBB_9 CB3_9 1.536(16) . ?
N1_9 H1_9 0.8600 . ?
N1_9 C_9 1.374(15) . ?
C_9 O_9 1.218(14) . ?
C_9 N_10 1.386(15) . ?
CB1_9 HB1A_9 0.9700 . ?
CB1_9 HB1B_9 0.9700 . ?
CB1_9 CG1_9 1.524(19) . ?
CG1_9 HG1_9 0.9800 . ?
CG1_9 CG2_9 1.54(2) . ?
CG1_9 CG3_9 1.555(19) . ?
CB2_9 HB2A_9 0.9700 . ?
CB2_9 HB2B_9 0.9700 . ?
CB2_9 CG2_9 1.549(18) . ?
CG2_9 HG2A_9 0.9700 . ?
CG2_9 HG2B_9 0.9700 . ?
CB3_9 HB3A_9 0.9700 . ?
CB3_9 HB3B_9 0.9700 . ?
CB3_9 CG3_9 1.560(17) . ?
CG3_9 HG3A_9 0.9700 . ?
CG3_9 HG3B_9 0.9700 . ?
N_10 H_10 0.8600 . ?
N_10 CA_10 1.445(15) . ?
CA_10 HAA_10 0.9700 . ?
CA_10 HAB_10 0.9700 . ?
CA_10 CB_10 1.530(16) . ?
CB_10 HBA_10 0.9700 . ?
CB_10 HBB_10 0.9700 . ?
CB_10 C_10 1.496(18) . ?
C_10 O_10 1.202(15) . ?
C_10 O_11 1.343(17) . ?
O_11 C1_11 1.491(18) . ?
C1_11 H1A_11 0.9700 . ?
C1_11 H1B_11 0.9700 . ?
C1_11 C2_11 1.55(3) . ?
C2_11 C3_11 1.38(3) . ?
C2_11 C7_11 1.35(3) . ?
C3_11 H3_11 0.9300 . ?
C3_11 C4_11 1.42(3) . ?
C4_11 H4_11 0.9300 . ?
C4_11 C5_11 1.33(4) . ?
C5_11 H5_11 0.9300 . ?
C5_11 C6_11 1.37(4) . ?
C6_11 H6_11 0.9300 . ?
C6_11 C7_11 1.43(3) . ?
C7_11 H7_11 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
C2_1 C1_1 Br_1 119.0(10) . . ?
C6_1 C1_1 Br_1 118.8(11) . . ?
C6_1 C1_1 C2_1 122.2(12) . . ?
C1_1 C2_1 H2_1 120.8 . . ?
C3_1 C2_1 C1_1 118.4(12) . . ?
C3_1 C2_1 H2_1 120.8 . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C2_1 C3_1 C4_1 121.0(13) . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C5_1 C4_1 C3_1 117.7(12) . . ?
C5_1 C4_1 N1_1 123.7(11) . . ?
N1_1 C4_1 C3_1 118.4(11) . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C6_1 C5_1 C4_1 121.6(11) . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C1_1 C6_1 H6_1 120.5 . . ?
C5_1 C6_1 C1_1 119.1(12) . . ?
C5_1 C6_1 H6_1 120.5 . . ?
C4_1 N1_1 H1_1 117.9 . . ?
C_1 N1_1 C4_1 124.2(10) . . ?
C_1 N1_1 H1_1 117.9 . . ?
O_1 C_1 N1_1 124.0(10) . . ?
O_1 C_1 N_2 123.1(10) . . ?
N_2 C_1 N1_1 112.9(10) . . ?
C_1 N_2 H_2 117.9 . . ?
C_1 N_2 CA_2 124.2(10) . . ?
CA_2 N_2 H_2 117.9 . . ?
N_2 CA_2 HA_2 109.2 . . ?
N_2 CA_2 CBB_2 109.9(10) . . ?
N_2 CA_2 CB_2 110.1(10) . . ?
CBB_2 CA_2 HA_2 109.2 . . ?
CBB_2 CA_2 CB_2 109.2(10) . . ?
CB_2 CA_2 HA_2 109.2 . . ?
CA_2 CBB_2 HBBA_2 109.1 . . ?
CA_2 CBB_2 HBBB_2 109.1 . . ?
HBBA_2 CBB_2 HBBB_2 107.8 . . ?
N1_2 CBB_2 CA_2 112.7(10) . . ?
N1_2 CBB_2 HBBA_2 109.1 . . ?
N1_2 CBB_2 HBBB_2 109.1 . . ?
CBB_2 N1_2 H1_2 120.1 . . ?
C_2 N1_2 CBB_2 119.8(9) . . ?
C_2 N1_2 H1_2 120.1 . . ?
O_2 C_2 N1_2 121.3(10) . . ?
O_2 C_2 N_3 121.8(11) . . ?
N_3 C_2 N1_2 116.8(10) . . ?
CA_2 CB_2 HBA_2 109.0 . . ?
CA_2 CB_2 HBB_2 109.0 . . ?
HBA_2 CB_2 HBB_2 107.8 . . ?
CG_2 CB_2 CA_2 112.8(10) . . ?
CG_2 CB_2 HBA_2 109.0 . . ?
CG_2 CB_2 HBB_2 109.0 . . ?
CD1_2 CG_2 CB_2 120.9(12) . . ?
CD1_2 CG_2 CD2_2 118.4(13) . . ?
CD2_2 CG_2 CB_2 120.5(13) . . ?
CG_2 CD1_2 HD1_2 120.0 . . ?
CE1_2 CD1_2 CG_2 119.9(14) . . ?
CE1_2 CD1_2 HD1_2 120.0 . . ?
CD1_2 CE1_2 HE1_2 120.1 . . ?
CZ_2 CE1_2 CD1_2 119.8(16) . . ?
CZ_2 CE1_2 HE1_2 120.1 . . ?
CE1_2 CZ_2 HZ_2 119.6 . . ?
CE2_2 CZ_2 CE1_2 120.7(15) . . ?
CE2_2 CZ_2 HZ_2 119.6 . . ?
CZ_2 CE2_2 HE2_2 119.9 . . ?
CZ_2 CE2_2 CD2_2 120.2(16) . . ?
CD2_2 CE2_2 HE2_2 119.9 . . ?
CG_2 CD2_2 HD2_2 119.6 . . ?
CE2_2 CD2_2 CG_2 120.9(16) . . ?
CE2_2 CD2_2 HD2_2 119.6 . . ?
C_2 N_3 H_3 118.2 . . ?
C_2 N_3 CA_3 123.7(9) . . ?
CA_3 N_3 H_3 118.2 . . ?
N_3 CA_3 HA_3 108.0 . . ?
N_3 CA_3 CBB_3 113.9(9) . . ?
N_3 CA_3 CB1_3 110.4(10) . . ?
CBB_3 CA_3 HA_3 108.0 . . ?
CBB_3 CA_3 CB1_3 108.5(9) . . ?
CB1_3 CA_3 HA_3 108.0 . . ?
CA_3 CBB_3 CG2_3 108.9(9) . . ?
CA_3 CBB_3 CG3_3 109.6(10) . . ?
N1_3 CBB_3 CA_3 110.5(9) . . ?
N1_3 CBB_3 CG2_3 107.1(9) . . ?
N1_3 CBB_3 CG3_3 111.7(9) . . ?
CG2_3 CBB_3 CG3_3 109.0(10) . . ?
CBB_3 N1_3 H1_3 117.5 . . ?
C_3 N1_3 CBB_3 125.0(9) . . ?
C_3 N1_3 H1_3 117.5 . . ?
N1_3 C_3 N_4 112.3(9) . . ?
O_3 C_3 N1_3 124.0(9) . . ?
O_3 C_3 N_4 123.7(9) . . ?
CA_3 CB1_3 HB1A_3 109.4 . . ?
CA_3 CB1_3 HB1B_3 109.4 . . ?
HB1A_3 CB1_3 HB1B_3 108.0 . . ?
CG1_3 CB1_3 CA_3 111.1(10) . . ?
CG1_3 CB1_3 HB1A_3 109.4 . . ?
CG1_3 CB1_3 HB1B_3 109.4 . . ?
CB1_3 CG1_3 HG1_3 110.0 . . ?
CB1_3 CG1_3 CB2_3 107.2(11) . . ?
CB1_3 CG1_3 CB3_3 111.0(12) . . ?
CB2_3 CG1_3 HG1_3 110.0 . . ?
CB3_3 CG1_3 HG1_3 110.0 . . ?
CB3_3 CG1_3 CB2_3 108.4(11) . . ?
CG1_3 CB2_3 HB2A_3 110.1 . . ?
CG1_3 CB2_3 HB2B_3 110.1 . . ?
CG1_3 CB2_3 CG2_3 108.0(10) . . ?
HB2A_3 CB2_3 HB2B_3 108.4 . . ?
CG2_3 CB2_3 HB2A_3 110.1 . . ?
CG2_3 CB2_3 HB2B_3 110.1 . . ?
CBB_3 CG2_3 CB2_3 110.7(10) . . ?
CBB_3 CG2_3 HG2A_3 109.5 . . ?
CBB_3 CG2_3 HG2B_3 109.5 . . ?
CB2_3 CG2_3 HG2A_3 109.5 . . ?
CB2_3 CG2_3 HG2B_3 109.5 . . ?
HG2A_3 CG2_3 HG2B_3 108.1 . . ?
CG1_3 CB3_3 HB3A_3 109.6 . . ?
CG1_3 CB3_3 HB3B_3 109.6 . . ?
CG1_3 CB3_3 CG3_3 110.2(11) . . ?
HB3A_3 CB3_3 HB3B_3 108.1 . . ?
CG3_3 CB3_3 HB3A_3 109.6 . . ?
CG3_3 CB3_3 HB3B_3 109.6 . . ?
CBB_3 CG3_3 HG3A_3 109.9 . . ?
CBB_3 CG3_3 HG3B_3 109.9 . . ?
CB3_3 CG3_3 CBB_3 109.0(10) . . ?
CB3_3 CG3_3 HG3A_3 109.9 . . ?
CB3_3 CG3_3 HG3B_3 109.9 . . ?
HG3A_3 CG3_3 HG3B_3 108.3 . . ?
C_3 N_4 H_4 119.4 . . ?
C_3 N_4 CA_4 121.2(9) . . ?
CA_4 N_4 H_4 119.4 . . ?
N_4 CA_4 HA_4 107.3 . . ?
N_4 CA_4 CBB_4 110.2(9) . . ?
N_4 CA_4 CB_4 111.4(10) . . ?
CBB_4 CA_4 HA_4 107.3 . . ?
CB_4 CA_4 HA_4 107.3 . . ?
CB_4 CA_4 CBB_4 113.0(9) . . ?
CA_4 CBB_4 HBBA_4 109.0 . . ?
CA_4 CBB_4 HBBB_4 109.0 . . ?
HBBA_4 CBB_4 HBBB_4 107.8 . . ?
N1_4 CBB_4 CA_4 113.0(9) . . ?
N1_4 CBB_4 HBBA_4 109.0 . . ?
N1_4 CBB_4 HBBB_4 109.0 . . ?
CBB_4 N1_4 H1_4 120.7 . . ?
C_4 N1_4 CBB_4 118.6(10) . . ?
C_4 N1_4 H1_4 120.7 . . ?
O_4 C_4 N1_4 122.7(11) . . ?
O_4 C_4 N_5 123.7(10) . . ?
N_5 C_4 N1_4 113.5(10) . . ?
CA_4 CB_4 HBA_4 109.5 . . ?
CA_4 CB_4 HBB_4 109.5 . . ?
CA_4 CB_4 HBC_4 109.5 . . ?
HBA_4 CB_4 HBB_4 109.5 . . ?
HBA_4 CB_4 HBC_4 109.5 . . ?
HBB_4 CB_4 HBC_4 109.5 . . ?
C_4 N_5 H_5 119.4 . . ?
C_4 N_5 CA_5 121.1(10) . . ?
CA_5 N_5 H_5 119.4 . . ?
N_5 CA_5 HA_5 108.2 . . ?
N_5 CA_5 CBB_5 111.3(9) . . ?
N_5 CA_5 CB1_5 113.3(10) . . ?
CBB_5 CA_5 HA_5 108.2 . . ?
CB1_5 CA_5 HA_5 108.2 . . ?
CB1_5 CA_5 CBB_5 107.5(10) . . ?
N1_5 CBB_5 CA_5 112.0(10) . . ?
N1_5 CBB_5 CB2_5 106.2(9) . . ?
N1_5 CBB_5 CB3_5 113.2(10) . . ?
CB2_5 CBB_5 CA_5 108.8(10) . . ?
CB2_5 CBB_5 CB3_5 108.2(10) . . ?
CB3_5 CBB_5 CA_5 108.3(10) . . ?
CBB_5 N1_5 H1_5 116.6 . . ?
C_5 N1_5 CBB_5 126.7(9) . . ?
C_5 N1_5 H1_5 116.6 . . ?
N1_5 C_5 N_6 116.0(9) . . ?
O_5 C_5 N1_5 122.7(9) . . ?
O_5 C_5 N_6 121.3(10) . . ?
CA_5 CB1_5 HB1A_5 109.3 . . ?
CA_5 CB1_5 HB1B_5 109.3 . . ?
HB1A_5 CB1_5 HB1B_5 107.9 . . ?
CG1_5 CB1_5 CA_5 111.7(11) . . ?
CG1_5 CB1_5 HB1A_5 109.3 . . ?
CG1_5 CB1_5 HB1B_5 109.3 . . ?
CB1_5 CG1_5 HG1_5 110.2 . . ?
CB1_5 CG1_5 CG2_5 108.3(11) . . ?
CB1_5 CG1_5 CG3_5 109.3(11) . . ?
CG2_5 CG1_5 HG1_5 110.2 . . ?
CG3_5 CG1_5 HG1_5 110.2 . . ?
CG3_5 CG1_5 CG2_5 108.5(13) . . ?
CBB_5 CB2_5 HB2A_5 109.3 . . ?
CBB_5 CB2_5 HB2B_5 109.3 . . ?
CBB_5 CB2_5 CG2_5 111.8(11) . . ?
HB2A_5 CB2_5 HB2B_5 107.9 . . ?
CG2_5 CB2_5 HB2A_5 109.3 . . ?
CG2_5 CB2_5 HB2B_5 109.3 . . ?
CG1_5 CG2_5 HG2A_5 110.3 . . ?
CG1_5 CG2_5 HG2B_5 110.3 . . ?
CB2_5 CG2_5 CG1_5 107.2(10) . . ?
CB2_5 CG2_5 HG2A_5 110.3 . . ?
CB2_5 CG2_5 HG2B_5 110.3 . . ?
HG2A_5 CG2_5 HG2B_5 108.5 . . ?
CBB_5 CB3_5 HB3A_5 109.9 . . ?
CBB_5 CB3_5 HB3B_5 109.9 . . ?
CBB_5 CB3_5 CG3_5 109.1(11) . . ?
HB3A_5 CB3_5 HB3B_5 108.3 . . ?
CG3_5 CB3_5 HB3A_5 109.9 . . ?
CG3_5 CB3_5 HB3B_5 109.9 . . ?
CG1_5 CG3_5 CB3_5 109.0(12) . . ?
CG1_5 CG3_5 HG3A_5 109.9 . . ?
CG1_5 CG3_5 HG3B_5 109.9 . . ?
CB3_5 CG3_5 HG3A_5 109.9 . . ?
CB3_5 CG3_5 HG3B_5 109.9 . . ?
HG3A_5 CG3_5 HG3B_5 108.3 . . ?
C_5 N_6 H_6 118.6 . . ?
C_5 N_6 CA_6 122.9(9) . . ?
CA_6 N_6 H_6 118.6 . . ?
N_6 CA_6 HA_6 106.7 . . ?
N_6 CA_6 CBB_6 110.7(9) . . ?
N_6 CA_6 CB_6 113.9(9) . . ?
CBB_6 CA_6 HA_6 106.7 . . ?
CB_6 CA_6 HA_6 106.7 . . ?
CB_6 CA_6 CBB_6 111.6(9) . . ?
CA_6 CBB_6 HBBA_6 109.3 . . ?
CA_6 CBB_6 HBBB_6 109.3 . . ?
HBBA_6 CBB_6 HBBB_6 107.9 . . ?
N1_6 CBB_6 CA_6 111.8(9) . . ?
N1_6 CBB_6 HBBA_6 109.3 . . ?
N1_6 CBB_6 HBBB_6 109.3 . . ?
CBB_6 N1_6 H1_6 119.9 . . ?
C_6 N1_6 CBB_6 120.2(9) . . ?
C_6 N1_6 H1_6 119.9 . . ?
O_6 C_6 N1_6 122.2(10) . . ?
O_6 C_6 N_7 122.4(11) . . ?
N_7 C_6 N1_6 115.4(10) . . ?
CA_6 CB_6 HBA_6 108.1 . . ?
CA_6 CB_6 HBB_6 108.1 . . ?
HBA_6 CB_6 HBB_6 107.3 . . ?
CG_6 CB_6 CA_6 116.8(10) . . ?
CG_6 CB_6 HBA_6 108.1 . . ?
CG_6 CB_6 HBB_6 108.1 . . ?
CD1_6 CG_6 CB_6 117.8(12) . . ?
CD2_6 CG_6 CB_6 121.9(12) . . ?
CD2_6 CG_6 CD1_6 120.3(13) . . ?
CG_6 CD1_6 HD1_6 120.1 . . ?
CE1_6 CD1_6 CG_6 119.9(18) . . ?
CE1_6 CD1_6 HD1_6 120.1 . . ?
CD1_6 CE1_6 HE1_6 119.5 . . ?
CZ_6 CE1_6 CD1_6 121(2) . . ?
CZ_6 CE1_6 HE1_6 119.5 . . ?
CE1_6 CZ_6 HZ_6 120.2 . . ?
CE1_6 CZ_6 CE2_6 119.5(15) . . ?
CE2_6 CZ_6 HZ_6 120.2 . . ?
CZ_6 CE2_6 HE2_6 120.3 . . ?
CZ_6 CE2_6 CD2_6 119.5(18) . . ?
CD2_6 CE2_6 HE2_6 120.3 . . ?
CG_6 CD2_6 CE2_6 119.7(17) . . ?
CG_6 CD2_6 HD2_6 120.1 . . ?
CE2_6 CD2_6 HD2_6 120.1 . . ?
C_6 N_7 H_7 119.2 . . ?
C_6 N_7 CA_7 121.7(10) . . ?
CA_7 N_7 H_7 119.2 . . ?
N_7 CA_7 HA_7 108.0 . . ?
N_7 CA_7 CBB_7 114.1(10) . . ?
N_7 CA_7 CB1_7 111.3(10) . . ?
CBB_7 CA_7 HA_7 108.0 . . ?
CBB_7 CA_7 CB1_7 107.3(10) . . ?
CB1_7 CA_7 HA_7 108.0 . . ?
CA_7 CBB_7 CB2_7 109.9(10) . . ?
N1_7 CBB_7 CA_7 110.0(10) . . ?
N1_7 CBB_7 CB2_7 105.0(10) . . ?
N1_7 CBB_7 CB3_7 113.0(10) . . ?
CB3_7 CBB_7 CA_7 110.3(11) . . ?
CB3_7 CBB_7 CB2_7 108.5(11) . . ?
CBB_7 N1_7 H1_7 116.2 . . ?
C_7 N1_7 CBB_7 127.6(9) . . ?
C_7 N1_7 H1_7 116.2 . . ?
N1_7 C_7 N_8 115.0(9) . . ?
O_7 C_7 N1_7 123.0(9) . . ?
O_7 C_7 N_8 121.9(10) . . ?
CA_7 CB1_7 HB1A_7 109.2 . . ?
CA_7 CB1_7 HB1B_7 109.2 . . ?
HB1A_7 CB1_7 HB1B_7 107.9 . . ?
CG1_7 CB1_7 CA_7 112.1(10) . . ?
CG1_7 CB1_7 HB1A_7 109.2 . . ?
CG1_7 CB1_7 HB1B_7 109.2 . . ?
CB1_7 CG1_7 HG1_7 109.9 . . ?
CB1_7 CG1_7 CG2_7 109.1(12) . . ?
CB1_7 CG1_7 CG3_7 109.9(12) . . ?
CG2_7 CG1_7 HG1_7 109.9 . . ?
CG3_7 CG1_7 HG1_7 109.9 . . ?
CG3_7 CG1_7 CG2_7 108.2(12) . . ?
CBB_7 CB2_7 HB2A_7 109.7 . . ?
CBB_7 CB2_7 HB2B_7 109.7 . . ?
HB2A_7 CB2_7 HB2B_7 108.2 . . ?
CG2_7 CB2_7 CBB_7 109.8(10) . . ?
CG2_7 CB2_7 HB2A_7 109.7 . . ?
CG2_7 CB2_7 HB2B_7 109.7 . . ?
CG1_7 CG2_7 CB2_7 109.4(10) . . ?
CG1_7 CG2_7 HG2A_7 109.8 . . ?
CG1_7 CG2_7 HG2B_7 109.8 . . ?
CB2_7 CG2_7 HG2A_7 109.8 . . ?
CB2_7 CG2_7 HG2B_7 109.8 . . ?
HG2A_7 CG2_7 HG2B_7 108.2 . . ?
CBB_7 CB3_7 HB3A_7 110.1 . . ?
CBB_7 CB3_7 HB3B_7 110.1 . . ?
CBB_7 CB3_7 CG3_7 108.1(10) . . ?
HB3A_7 CB3_7 HB3B_7 108.4 . . ?
CG3_7 CB3_7 HB3A_7 110.1 . . ?
CG3_7 CB3_7 HB3B_7 110.1 . . ?
CG1_7 CG3_7 CB3_7 110.9(11) . . ?
CG1_7 CG3_7 HG3A_7 109.4 . . ?
CG1_7 CG3_7 HG3B_7 109.4 . . ?
CB3_7 CG3_7 HG3A_7 109.4 . . ?
CB3_7 CG3_7 HG3B_7 109.4 . . ?
HG3A_7 CG3_7 HG3B_7 108.0 . . ?
C_7 N_8 H_8 118.2 . . ?
C_7 N_8 CA_8 123.7(9) . . ?
CA_8 N_8 H_8 118.2 . . ?
N_8 CA_8 HA_8 108.7 . . ?
N_8 CA_8 CBB_8 110.0(9) . . ?
N_8 CA_8 CB_8 109.6(9) . . ?
CBB_8 CA_8 HA_8 108.7 . . ?
CBB_8 CA_8 CB_8 110.9(9) . . ?
CB_8 CA_8 HA_8 108.7 . . ?
CA_8 CBB_8 HBBA_8 109.0 . . ?
CA_8 CBB_8 HBBB_8 109.0 . . ?
HBBA_8 CBB_8 HBBB_8 107.8 . . ?
N1_8 CBB_8 CA_8 113.0(9) . . ?
N1_8 CBB_8 HBBA_8 109.0 . . ?
N1_8 CBB_8 HBBB_8 109.0 . . ?
CBB_8 N1_8 H1_8 120.8 . . ?
C_8 N1_8 CBB_8 118.4(9) . . ?
C_8 N1_8 H1_8 120.8 . . ?
O_8 C_8 N1_8 123.5(10) . . ?
O_8 C_8 N_9 123.7(10) . . ?
N_9 C_8 N1_8 112.8(9) . . ?
CA_8 CB_8 HBA_8 109.5 . . ?
CA_8 CB_8 HBB_8 109.5 . . ?
CA_8 CB_8 HBC_8 109.5 . . ?
HBA_8 CB_8 HBB_8 109.5 . . ?
HBA_8 CB_8 HBC_8 109.5 . . ?
HBB_8 CB_8 HBC_8 109.5 . . ?
C_8 N_9 H_9 119.2 . . ?
C_8 N_9 CA_9 121.5(9) . . ?
CA_9 N_9 H_9 119.2 . . ?
N_9 CA_9 HA_9 108.6 . . ?
N_9 CA_9 CBB_9 111.2(10) . . ?
N_9 CA_9 CB1_9 113.0(11) . . ?
CBB_9 CA_9 HA_9 108.6 . . ?
CB1_9 CA_9 HA_9 108.6 . . ?
CB1_9 CA_9 CBB_9 106.8(10) . . ?
N1_9 CBB_9 CA_9 109.3(9) . . ?
N1_9 CBB_9 CB2_9 107.3(10) . . ?
N1_9 CBB_9 CB3_9 111.0(10) . . ?
CB2_9 CBB_9 CA_9 110.6(10) . . ?
CB2_9 CBB_9 CB3_9 109.4(10) . . ?
CB3_9 CBB_9 CA_9 109.3(11) . . ?
CBB_9 N1_9 H1_9 118.4 . . ?
C_9 N1_9 CBB_9 123.2(10) . . ?
C_9 N1_9 H1_9 118.4 . . ?
N1_9 C_9 N_10 112.3(10) . . ?
O_9 C_9 N1_9 125.6(11) . . ?
O_9 C_9 N_10 122.0(11) . . ?
CA_9 CB1_9 HB1A_9 109.2 . . ?
CA_9 CB1_9 HB1B_9 109.2 . . ?
HB1A_9 CB1_9 HB1B_9 107.9 . . ?
CG1_9 CB1_9 CA_9 112.1(11) . . ?
CG1_9 CB1_9 HB1A_9 109.2 . . ?
CG1_9 CB1_9 HB1B_9 109.2 . . ?
CB1_9 CG1_9 HG1_9 110.6 . . ?
CB1_9 CG1_9 CG2_9 109.3(11) . . ?
CB1_9 CG1_9 CG3_9 108.0(12) . . ?
CG2_9 CG1_9 HG1_9 110.6 . . ?
CG2_9 CG1_9 CG3_9 107.5(12) . . ?
CG3_9 CG1_9 HG1_9 110.6 . . ?
CBB_9 CB2_9 HB2A_9 109.5 . . ?
CBB_9 CB2_9 HB2B_9 109.5 . . ?
CBB_9 CB2_9 CG2_9 110.7(11) . . ?
HB2A_9 CB2_9 HB2B_9 108.1 . . ?
CG2_9 CB2_9 HB2A_9 109.5 . . ?
CG2_9 CB2_9 HB2B_9 109.5 . . ?
CG1_9 CG2_9 CB2_9 108.4(11) . . ?
CG1_9 CG2_9 HG2A_9 110.0 . . ?
CG1_9 CG2_9 HG2B_9 110.0 . . ?
CB2_9 CG2_9 HG2A_9 110.0 . . ?
CB2_9 CG2_9 HG2B_9 110.0 . . ?
HG2A_9 CG2_9 HG2B_9 108.4 . . ?
CBB_9 CB3_9 HB3A_9 110.2 . . ?
CBB_9 CB3_9 HB3B_9 110.2 . . ?
CBB_9 CB3_9 CG3_9 107.5(10) . . ?
HB3A_9 CB3_9 HB3B_9 108.5 . . ?
CG3_9 CB3_9 HB3A_9 110.2 . . ?
CG3_9 CB3_9 HB3B_9 110.2 . . ?
CG1_9 CG3_9 CB3_9 110.5(10) . . ?
CG1_9 CG3_9 HG3A_9 109.6 . . ?
CG1_9 CG3_9 HG3B_9 109.6 . . ?
CB3_9 CG3_9 HG3A_9 109.6 . . ?
CB3_9 CG3_9 HG3B_9 109.6 . . ?
HG3A_9 CG3_9 HG3B_9 108.1 . . ?
C_9 N_10 H_10 120.1 . . ?
C_9 N_10 CA_10 119.8(10) . . ?
CA_10 N_10 H_10 120.1 . . ?
N_10 CA_10 HAA_10 108.8 . . ?
N_10 CA_10 HAB_10 108.8 . . ?
N_10 CA_10 CB_10 113.6(11) . . ?
HAA_10 CA_10 HAB_10 107.7 . . ?
CB_10 CA_10 HAA_10 108.8 . . ?
CB_10 CA_10 HAB_10 108.8 . . ?
CA_10 CB_10 HBA_10 109.1 . . ?
CA_10 CB_10 HBB_10 109.1 . . ?
HBA_10 CB_10 HBB_10 107.8 . . ?
C_10 CB_10 CA_10 112.6(10) . . ?
C_10 CB_10 HBA_10 109.1 . . ?
C_10 CB_10 HBB_10 109.1 . . ?
O_10 C_10 CB_10 126.0(14) . . ?
O_10 C_10 O_11 122.9(13) . . ?
O_11 C_10 CB_10 111.1(11) . . ?
C_10 O_11 C1_11 113.7(11) . . ?
O_11 C1_11 H1A_11 111.1 . . ?
O_11 C1_11 H1B_11 111.1 . . ?
O_11 C1_11 C2_11 103.2(13) . . ?
H1A_11 C1_11 H1B_11 109.1 . . ?
C2_11 C1_11 H1A_11 111.1 . . ?
C2_11 C1_11 H1B_11 111.1 . . ?
C3_11 C2_11 C1_11 118(2) . . ?
C7_11 C2_11 C1_11 121.6(19) . . ?
C7_11 C2_11 C3_11 120(2) . . ?
C2_11 C3_11 H3_11 121.1 . . ?
C2_11 C3_11 C4_11 118(3) . . ?
C4_11 C3_11 H3_11 121.1 . . ?
C3_11 C4_11 H4_11 119.7 . . ?
C5_11 C4_11 C3_11 121(3) . . ?
C5_11 C4_11 H4_11 119.7 . . ?
C4_11 C5_11 H5_11 118.4 . . ?
C4_11 C5_11 C6_11 123(3) . . ?
C6_11 C5_11 H5_11 118.4 . . ?
C5_11 C6_11 H6_11 121.8 . . ?
C5_11 C6_11 C7_11 116(3) . . ?
C7_11 C6_11 H6_11 121.8 . . ?
C2_11 C7_11 C6_11 121(2) . . ?
C2_11 C7_11 H7_11 119.3 . . ?
C6_11 C7_11 H7_11 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br_1 C1_1 C2_1 C3_1 178.2(10) . . . . ?
Br_1 C1_1 C6_1 C5_1 -178.4(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.7(19) . . . . ?
C2_1 C1_1 C6_1 C5_1 1(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0(18) . . . . ?
C2_1 C3_1 C4_1 N1_1 -174.8(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.2(18) . . . . ?
C3_1 C4_1 N1_1 C_1 -156.9(11) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.2(19) . . . . ?
C4_1 N1_1 C_1 O_1 28.5(18) . . . . ?
C4_1 N1_1 C_1 N_2 -154.9(11) . . . . ?
C5_1 C4_1 N1_1 C_1 28.6(18) . . . . ?
C6_1 C1_1 C2_1 C3_1 -1(2) . . . . ?
N1_1 C4_1 C5_1 C6_1 174.2(12) . . . . ?
N1_1 C_1 N_2 CA_2 -165.6(10) . . . . ?
C_1 N_2 CA_2 CBB_2 -115.2(12) . . . . ?
C_1 N_2 CA_2 CB_2 124.5(12) . . . . ?
O_1 C_1 N_2 CA_2 11.0(19) . . . . ?
N_2 CA_2 CBB_2 N1_2 58.7(13) . . . . ?
N_2 CA_2 CB_2 CG_2 -42.9(14) . . . . ?
CA_2 CBB_2 N1_2 C_2 76.7(13) . . . . ?
CA_2 CB_2 CG_2 CD1_2 -67.3(16) . . . . ?
CA_2 CB_2 CG_2 CD2_2 108.2(14) . . . . ?
CBB_2 CA_2 CB_2 CG_2 -163.7(11) . . . . ?
CBB_2 N1_2 C_2 O_2 17.6(16) . . . . ?
CBB_2 N1_2 C_2 N_3 -165.2(10) . . . . ?
N1_2 C_2 N_3 CA_3 168.3(10) . . . . ?
C_2 N_3 CA_3 CBB_3 -91.0(13) . . . . ?
C_2 N_3 CA_3 CB1_3 146.7(11) . . . . ?
O_2 C_2 N_3 CA_3 -14.5(17) . . . . ?
CB_2 CA_2 CBB_2 N1_2 179.6(10) . . . . ?
CB_2 CG_2 CD1_2 CE1_2 179.1(12) . . . . ?
CB_2 CG_2 CD2_2 CE2_2 -178.7(13) . . . . ?
CG_2 CD1_2 CE1_2 CZ_2 -2(2) . . . . ?
CD1_2 CG_2 CD2_2 CE2_2 -3(2) . . . . ?
CD1_2 CE1_2 CZ_2 CE2_2 0(2) . . . . ?
CE1_2 CZ_2 CE2_2 CD2_2 1(3) . . . . ?
CZ_2 CE2_2 CD2_2 CG_2 1(2) . . . . ?
CD2_2 CG_2 CD1_2 CE1_2 3(2) . . . . ?
N_3 CA_3 CBB_3 N1_3 57.9(11) . . . . ?
N_3 CA_3 CBB_3 CG2_3 -59.5(12) . . . . ?
N_3 CA_3 CBB_3 CG3_3 -178.6(9) . . . . ?
N_3 CA_3 CB1_3 CG1_3 118.6(12) . . . . ?
CA_3 CBB_3 N1_3 C_3 66.7(14) . . . . ?
CA_3 CBB_3 CG2_3 CB2_3 -54.8(13) . . . . ?
CA_3 CBB_3 CG3_3 CB3_3 66.1(13) . . . . ?
CA_3 CB1_3 CG1_3 CB2_3 -56.6(14) . . . . ?
CA_3 CB1_3 CG1_3 CB3_3 61.7(14) . . . . ?
CBB_3 CA_3 CB1_3 CG1_3 -6.8(14) . . . . ?
CBB_3 N1_3 C_3 O_3 12.4(18) . . . . ?
CBB_3 N1_3 C_3 N_4 -167.3(10) . . . . ?
N1_3 CBB_3 CG2_3 CB2_3 -174.3(10) . . . . ?
N1_3 CBB_3 CG3_3 CB3_3 -171.1(10) . . . . ?
N1_3 C_3 N_4 CA_4 -175.7(10) . . . . ?
C_3 N_4 CA_4 CBB_4 -111.1(12) . . . . ?
C_3 N_4 CA_4 CB_4 122.6(12) . . . . ?
O_3 C_3 N_4 CA_4 4.6(18) . . . . ?
CB1_3 CA_3 CBB_3 N1_3 -178.7(9) . . . . ?
CB1_3 CA_3 CBB_3 CG2_3 63.9(12) . . . . ?
CB1_3 CA_3 CBB_3 CG3_3 -55.2(12) . . . . ?
CB1_3 CG1_3 CB2_3 CG2_3 65.3(13) . . . . ?
CB1_3 CG1_3 CB3_3 CG3_3 -50.7(15) . . . . ?
CG1_3 CB2_3 CG2_3 CBB_3 -9.2(15) . . . . ?
CG1_3 CB3_3 CG3_3 CBB_3 -11.0(16) . . . . ?
CB2_3 CG1_3 CB3_3 CG3_3 66.9(15) . . . . ?
CG2_3 CBB_3 N1_3 C_3 -174.9(10) . . . . ?
CG2_3 CBB_3 CG3_3 CB3_3 -53.0(14) . . . . ?
CB3_3 CG1_3 CB2_3 CG2_3 -54.7(14) . . . . ?
CG3_3 CBB_3 N1_3 C_3 -55.6(15) . . . . ?
CG3_3 CBB_3 CG2_3 CB2_3 64.8(13) . . . . ?
N_4 CA_4 CBB_4 N1_4 57.5(12) . . . . ?
CA_4 CBB_4 N1_4 C_4 84.7(12) . . . . ?
CBB_4 N1_4 C_4 O_4 20.6(16) . . . . ?
CBB_4 N1_4 C_4 N_5 -163.1(9) . . . . ?
N1_4 C_4 N_5 CA_5 167.1(10) . . . . ?
C_4 N_5 CA_5 CBB_5 -101.9(12) . . . . ?
C_4 N_5 CA_5 CB1_5 136.8(12) . . . . ?
O_4 C_4 N_5 CA_5 -16.7(17) . . . . ?
CB_4 CA_4 CBB_4 N1_4 -177.2(10) . . . . ?
N_5 CA_5 CBB_5 N1_5 58.3(12) . . . . ?
N_5 CA_5 CBB_5 CB2_5 -58.8(13) . . . . ?
N_5 CA_5 CBB_5 CB3_5 -176.2(9) . . . . ?
N_5 CA_5 CB1_5 CG1_5 109.3(12) . . . . ?
CA_5 CBB_5 N1_5 C_5 72.2(14) . . . . ?
CA_5 CBB_5 CB2_5 CG2_5 -49.0(14) . . . . ?
CA_5 CBB_5 CB3_5 CG3_5 69.8(14) . . . . ?
CA_5 CB1_5 CG1_5 CG2_5 -51.1(15) . . . . ?
CA_5 CB1_5 CG1_5 CG3_5 66.9(14) . . . . ?
CBB_5 CA_5 CB1_5 CG1_5 -14.2(14) . . . . ?
CBB_5 N1_5 C_5 O_5 16.9(18) . . . . ?
CBB_5 N1_5 C_5 N_6 -165.3(10) . . . . ?
CBB_5 CB2_5 CG2_5 CG1_5 -16.0(16) . . . . ?
CBB_5 CB3_5 CG3_5 CG1_5 -17.1(17) . . . . ?
N1_5 CBB_5 CB2_5 CG2_5 -169.7(11) . . . . ?
N1_5 CBB_5 CB3_5 CG3_5 -165.4(12) . . . . ?
N1_5 C_5 N_6 CA_6 173.3(9) . . . . ?
C_5 N_6 CA_6 CBB_6 -98.7(12) . . . . ?
C_5 N_6 CA_6 CB_6 134.6(10) . . . . ?
O_5 C_5 N_6 CA_6 -8.9(16) . . . . ?
CB1_5 CA_5 CBB_5 N1_5 -177.0(9) . . . . ?
CB1_5 CA_5 CBB_5 CB2_5 65.9(12) . . . . ?
CB1_5 CA_5 CBB_5 CB3_5 -51.5(12) . . . . ?
CB1_5 CG1_5 CG2_5 CB2_5 68.1(15) . . . . ?
CB1_5 CG1_5 CG3_5 CB3_5 -47.9(16) . . . . ?
CB2_5 CBB_5 N1_5 C_5 -169.2(11) . . . . ?
CB2_5 CBB_5 CB3_5 CG3_5 -48.0(15) . . . . ?
CG2_5 CG1_5 CG3_5 CB3_5 70.0(15) . . . . ?
CB3_5 CBB_5 N1_5 C_5 -50.6(15) . . . . ?
CB3_5 CBB_5 CB2_5 CG2_5 68.5(14) . . . . ?
CG3_5 CG1_5 CG2_5 CB2_5 -50.5(15) . . . . ?
N_6 CA_6 CBB_6 N1_6 59.4(12) . . . . ?
N_6 CA_6 CB_6 CG_6 72.3(13) . . . . ?
CA_6 CBB_6 N1_6 C_6 79.2(12) . . . . ?
CA_6 CB_6 CG_6 CD1_6 104.6(13) . . . . ?
CA_6 CB_6 CG_6 CD2_6 -73.9(15) . . . . ?
CBB_6 CA_6 CB_6 CG_6 -53.9(13) . . . . ?
CBB_6 N1_6 C_6 O_6 12.5(16) . . . . ?
CBB_6 N1_6 C_6 N_7 -169.8(9) . . . . ?
N1_6 C_6 N_7 CA_7 174.0(9) . . . . ?
C_6 N_7 CA_7 CBB_7 -93.7(13) . . . . ?
C_6 N_7 CA_7 CB1_7 144.7(11) . . . . ?
O_6 C_6 N_7 CA_7 -8.3(16) . . . . ?
CB_6 CA_6 CBB_6 N1_6 -172.6(9) . . . . ?
CB_6 CG_6 CD1_6 CE1_6 -179.1(13) . . . . ?
CB_6 CG_6 CD2_6 CE2_6 -179.9(13) . . . . ?
CG_6 CD1_6 CE1_6 CZ_6 -3(3) . . . . ?
CD1_6 CG_6 CD2_6 CE2_6 2(2) . . . . ?
CD1_6 CE1_6 CZ_6 CE2_6 6(3) . . . . ?
CE1_6 CZ_6 CE2_6 CD2_6 -4(3) . . . . ?
CZ_6 CE2_6 CD2_6 CG_6 1(2) . . . . ?
CD2_6 CG_6 CD1_6 CE1_6 -1(2) . . . . ?
N_7 CA_7 CBB_7 N1_7 50.4(13) . . . . ?
N_7 CA_7 CBB_7 CB2_7 -64.8(13) . . . . ?
N_7 CA_7 CBB_7 CB3_7 175.6(10) . . . . ?
N_7 CA_7 CB1_7 CG1_7 125.7(12) . . . . ?
CA_7 CBB_7 N1_7 C_7 77.2(14) . . . . ?
CA_7 CBB_7 CB2_7 CG2_7 -59.0(14) . . . . ?
CA_7 CBB_7 CB3_7 CG3_7 61.1(14) . . . . ?
CA_7 CB1_7 CG1_7 CG2_7 -60.3(15) . . . . ?
CA_7 CB1_7 CG1_7 CG3_7 58.1(16) . . . . ?
CBB_7 CA_7 CB1_7 CG1_7 0.3(16) . . . . ?
CBB_7 N1_7 C_7 O_7 10.8(16) . . . . ?
CBB_7 N1_7 C_7 N_8 -172.6(10) . . . . ?
CBB_7 CB2_7 CG2_7 CG1_7 -1.2(16) . . . . ?
CBB_7 CB3_7 CG3_7 CG1_7 -1.5(18) . . . . ?
N1_7 CBB_7 CB2_7 CG2_7 -177.3(10) . . . . ?
N1_7 CBB_7 CB3_7 CG3_7 -175.3(11) . . . . ?
N1_7 C_7 N_8 CA_8 180.0(9) . . . . ?
C_7 N_8 CA_8 CBB_8 -107.1(11) . . . . ?
C_7 N_8 CA_8 CB_8 130.6(10) . . . . ?
O_7 C_7 N_8 CA_8 -3.4(15) . . . . ?
CB1_7 CA_7 CBB_7 N1_7 174.1(10) . . . . ?
CB1_7 CA_7 CBB_7 CB2_7 59.0(14) . . . . ?
CB1_7 CA_7 CBB_7 CB3_7 -60.6(13) . . . . ?
CB1_7 CG1_7 CG2_7 CB2_7 60.2(15) . . . . ?
CB1_7 CG1_7 CG3_7 CB3_7 -57.4(17) . . . . ?
CB2_7 CBB_7 N1_7 C_7 -164.6(10) . . . . ?
CB2_7 CBB_7 CB3_7 CG3_7 -59.3(14) . . . . ?
CG2_7 CG1_7 CG3_7 CB3_7 61.6(16) . . . . ?
CB3_7 CBB_7 N1_7 C_7 -46.5(15) . . . . ?
CB3_7 CBB_7 CB2_7 CG2_7 61.7(14) . . . . ?
CG3_7 CG1_7 CG2_7 CB2_7 -59.4(15) . . . . ?
N_8 CA_8 CBB_8 N1_8 57.7(11) . . . . ?
CA_8 CBB_8 N1_8 C_8 81.4(12) . . . . ?
CBB_8 N1_8 C_8 O_8 13.9(17) . . . . ?
CBB_8 N1_8 C_8 N_9 -167.1(10) . . . . ?
N1_8 C_8 N_9 CA_9 171.0(11) . . . . ?
C_8 N_9 CA_9 CBB_9 -100.2(13) . . . . ?
C_8 N_9 CA_9 CB1_9 139.7(12) . . . . ?
O_8 C_8 N_9 CA_9 -10.1(18) . . . . ?
CB_8 CA_8 CBB_8 N1_8 179.2(9) . . . . ?
N_9 CA_9 CBB_9 N1_9 59.5(12) . . . . ?
N_9 CA_9 CBB_9 CB2_9 -58.4(12) . . . . ?
N_9 CA_9 CBB_9 CB3_9 -178.8(10) . . . . ?
N_9 CA_9 CB1_9 CG1_9 111.2(13) . . . . ?
CA_9 CBB_9 N1_9 C_9 60.3(14) . . . . ?
CA_9 CBB_9 CB2_9 CG2_9 -51.9(13) . . . . ?
CA_9 CBB_9 CB3_9 CG3_9 68.7(13) . . . . ?
CA_9 CB1_9 CG1_9 CG2_9 -51.3(16) . . . . ?
CA_9 CB1_9 CG1_9 CG3_9 65.4(14) . . . . ?
CBB_9 CA_9 CB1_9 CG1_9 -11.4(15) . . . . ?
CBB_9 N1_9 C_9 O_9 17.1(19) . . . . ?
CBB_9 N1_9 C_9 N_10 -166.0(10) . . . . ?
CBB_9 CB2_9 CG2_9 CG1_9 -12.2(15) . . . . ?
CBB_9 CB3_9 CG3_9 CG1_9 -12.9(16) . . . . ?
N1_9 CBB_9 CB2_9 CG2_9 -171.1(10) . . . . ?
N1_9 CBB_9 CB3_9 CG3_9 -170.7(11) . . . . ?
N1_9 C_9 N_10 CA_10 165.4(10) . . . . ?
C_9 N_10 CA_10 CB_10 101.6(13) . . . . ?
O_9 C_9 N_10 CA_10 -17.5(18) . . . . ?
CB1_9 CA_9 CBB_9 N1_9 -176.8(10) . . . . ?
CB1_9 CA_9 CBB_9 CB2_9 65.4(13) . . . . ?
CB1_9 CA_9 CBB_9 CB3_9 -55.1(13) . . . . ?
CB1_9 CG1_9 CG2_9 CB2_9 65.1(15) . . . . ?
CB1_9 CG1_9 CG3_9 CB3_9 -50.7(15) . . . . ?
CB2_9 CBB_9 N1_9 C_9 -179.8(10) . . . . ?
CB2_9 CBB_9 CB3_9 CG3_9 -52.5(15) . . . . ?
CG2_9 CG1_9 CG3_9 CB3_9 67.1(15) . . . . ?
CB3_9 CBB_9 N1_9 C_9 -60.3(15) . . . . ?
CB3_9 CBB_9 CB2_9 CG2_9 68.4(14) . . . . ?
CG3_9 CG1_9 CG2_9 CB2_9 -51.9(14) . . . . ?
N_10 CA_10 CB_10 C_10 -79.4(14) . . . . ?
CA_10 CB_10 C_10 O_10 -56.8(18) . . . . ?
CA_10 CB_10 C_10 O_11 124.4(12) . . . . ?
CB_10 C_10 O_11 C1_11 -179.6(13) . . . . ?
C_10 O_11 C1_11 C2_11 -179.9(15) . . . . ?
O_10 C_10 O_11 C1_11 2(2) . . . . ?
O_11 C1_11 C2_11 C3_11 -71(2) . . . . ?
O_11 C1_11 C2_11 C7_11 115.6(18) . . . . ?
C1_11 C2_11 C3_11 C4_11 -175.6(19) . . . . ?
C1_11 C2_11 C7_11 C6_11 177.3(15) . . . . ?
C2_11 C3_11 C4_11 C5_11 -3(4) . . . . ?
C3_11 C2_11 C7_11 C6_11 4(3) . . . . ?
C3_11 C4_11 C5_11 C6_11 6(4) . . . . ?
C4_11 C5_11 C6_11 C7_11 -4(3) . . . . ?
C5_11 C6_11 C7_11 C2_11 -1(3) . . . . ?
C7_11 C2_11 C3_11 C4_11 -2(3) . . . . ?

_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 -0.237 -0.063 0.182 306.3 8.3 ?
2 -0.063 0.237 0.432 306.3 8.5 ?
3 0.237 0.063 0.682 306.3 8.3 ?
4 0.063 -0.237 0.932 306.3 8.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
