# 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 
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data_b200427a_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc255jjf
_database_code_depnum_ccdc_archive 'CCDC 2001314'
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_audit_creation_date             2020-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H28 Br N3 O'
_chemical_formula_sum            'C28 H28 Br N3 O'
_chemical_formula_weight         502.44
_chemical_absolute_configuration ad
_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 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3631(6)
_cell_length_b                   20.5225(9)
_cell_length_c                   11.9630(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.897(2)
_cell_angle_gamma                90
_cell_volume                     2465.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8352
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1927 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.4619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.805
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17123
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.693
_reflns_Friedel_fraction_max     0.687
_reflns_number_gt                5558
_reflns_number_total             8566
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.087(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8566
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00O(H00O), C00P(H00P), C00T(H00T), C00Z(H00Z), C01C(H01C)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), N00A(H00A), C00F(H00F), N00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00U(H00U), C00V(H00V), C010(H010),
 C012(H012), C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01T),
 C01F(H01F), C01H(H01V), C01I(H01I), C01J(H01J), C01N(H01N), C01Q(H01Q),
 C01R(H01R), C01U(H01U)
2.c Idealised Me refined as rotating group:
 C00X(H00B,H00C,H00D), C01K(H01A,H01B,H01D), C01L(H01W,H01X,H01Y), C01M(H01Z,H,
 HA), C01O(H01E,H01G,H01H), C01P(H01,HB,HC), C01S(H01K,H01L,H01M), C01T(H01O,
 H01P,H01S)
;
_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
Br01 Br 1.04865(10) 0.27180(4) 0.42336(11) 0.0486(3) Uani 1 1 d . . . . .
Br02 Br 1.30261(11) 0.72850(5) 0.96429(11) 0.0496(3) Uani 1 1 d . . . . .
O003 O 0.6405(7) 0.5623(3) 0.5718(6) 0.0402(15) Uani 1 1 d . . . . .
N004 N 0.5605(8) 0.3321(3) 0.3332(7) 0.0324(16) Uani 1 1 d . . . . .
N005 N 0.8884(8) 0.6715(3) 1.0347(7) 0.0312(16) Uani 1 1 d . . . . .
O006 O 0.7477(7) 0.4458(3) 0.7917(6) 0.0385(15) Uani 1 1 d . . . . .
N007 N 0.5325(8) 0.5517(3) 0.3596(7) 0.0303(16) Uani 1 1 d . . . . .
N008 N 0.8445(8) 0.4584(3) 1.0043(7) 0.0268(15) Uani 1 1 d . . . . .
C009 C 1.0789(10) 0.6941(4) 0.9969(9) 0.035(2) Uani 1 1 d . . . . .
H009 H 1.1192 0.7198 1.0692 0.042 Uiso 1 1 calc R U . . .
N00A N 0.7843(9) 0.5905(4) 0.8294(7) 0.0362(18) Uani 1 1 d . . . . .
H00A H 0.7690 0.5539 0.7899 0.043 Uiso 1 1 calc R U . . .
C00B C 0.9593(10) 0.6648(4) 0.9642(8) 0.0278(18) Uani 1 1 d . . . . .
C00C C 0.6963(9) 0.3387(4) 0.4071(8) 0.0276(18) Uani 1 1 d . . . . .
C00D C 0.4676(9) 0.3577(4) 0.3662(8) 0.0326(19) Uani 1 1 d . . . . .
C00E C 0.4347(10) 0.5054(4) 0.4880(7) 0.0288(18) Uani 1 1 d . . . . .
C00F C 0.4923(11) 0.3024(4) 0.2167(10) 0.039(2) Uani 1 1 d . . . . .
H00F H 0.5303 0.2811 0.1729 0.047 Uiso 1 1 calc R U . . .
C00G C 0.8405(10) 0.4813(4) 1.1183(7) 0.0328(19) Uani 1 1 d . . . . .
H00G H 0.7594 0.5073 1.0914 0.039 Uiso 1 1 calc R U . . .
N00H N 0.6490(9) 0.4167(4) 0.5319(8) 0.0394(19) Uani 1 1 d . . . . .
H00H H 0.6689 0.4548 0.5657 0.047 Uiso 1 1 calc R U . . .
C00I C 1.1390(11) 0.6851(4) 0.9211(9) 0.036(2) Uani 1 1 d . . . . .
C00J C 0.4665(11) 0.5879(5) 0.8441(9) 0.040(2) Uani 1 1 d . . . . .
H00J H 0.4515 0.6326 0.8379 0.048 Uiso 1 1 calc R U . . .
C00K C 1.0827(11) 0.6471(4) 0.8136(9) 0.037(2) Uani 1 1 d . . . . .
H00K H 1.1243 0.6421 0.7630 0.044 Uiso 1 1 calc R U . . .
C00L C 0.3701(11) 0.5472(5) 0.8373(9) 0.046(2) Uani 1 1 d . . . . .
H00L H 0.2892 0.5638 0.8263 0.055 Uiso 1 1 calc R U . . .
C00M C 0.9712(10) 0.3547(5) 0.5661(9) 0.037(2) Uani 1 1 d . . . . .
H00M H 1.0620 0.3588 0.6201 0.045 Uiso 1 1 calc R U . . .
C00N C 0.7901(10) 0.3062(4) 0.3825(8) 0.0304(19) Uani 1 1 d . . . . .
H00N H 0.7616 0.2785 0.3131 0.036 Uiso 1 1 calc R U . . .
C00O C 0.9681(9) 0.4242(4) 1.0220(9) 0.0320(18) Uani 1 1 d . . . . .
H00O H 1.0280 0.4232 1.1132 0.038 Uiso 1 1 calc R U . . .
C00P C 0.6281(10) 0.5944(5) 0.3442(9) 0.040(2) Uani 1 1 d . . . . .
H00P H 0.6001 0.5963 0.2534 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.7633(10) 0.6467(4) 0.9955(8) 0.0309(19) Uani 1 1 d . . . . .
C00R C 0.7411(9) 0.3814(4) 0.5121(8) 0.0289(18) Uani 1 1 d . . . . .
C00S C 0.9247(10) 0.3152(4) 0.4607(9) 0.035(2) Uani 1 1 d . . . . .
C00T C 0.6878(10) 0.6163(4) 0.8665(9) 0.035(2) Uani 1 1 d . . . . .
H00T H 0.6369 0.6508 0.8066 0.042 Uiso 1 1 calc R U . . .
C00U C 0.9308(11) 0.7015(5) 1.1513(9) 0.038(2) Uani 1 1 d . . . . .
H00U H 1.0127 0.7215 1.1995 0.046 Uiso 1 1 calc R U . . .
C00V C 0.3455(11) 0.3431(5) 0.2737(10) 0.045(2) Uani 1 1 d . . . . .
H00V H 0.2656 0.3533 0.2733 0.054 Uiso 1 1 calc R U . . .
C00W C 0.8991(10) 0.6240(4) 0.8571(8) 0.0308(19) Uani 1 1 d . . . . .
C00X C 0.9409(13) 0.3543(5) 0.9794(13) 0.052(3) Uani 1 1 d . . . . .
H00B H 0.8901 0.3527 0.8889 0.078 Uiso 1 1 calc R U . . .
H00C H 0.8915 0.3338 1.0164 0.078 Uiso 1 1 calc R U . . .
H00D H 1.0237 0.3318 1.0056 0.078 Uiso 1 1 calc R U . . .
C00Y C 0.5167(10) 0.4541(4) 0.8628(9) 0.034(2) Uani 1 1 d . . . . .
C00Z C 0.5198(9) 0.3893(4) 0.4954(8) 0.0303(18) Uani 1 1 d . . . . .
H00Z H 0.5300 0.3551 0.5565 0.036 Uiso 1 1 calc R U . . .
C010 C 0.3140(10) 0.3681(6) 0.8450(10) 0.047(3) Uani 1 1 d . . . . .
H010 H 0.2484 0.3399 0.8416 0.056 Uiso 1 1 calc R U . . .
C011 C 0.4231(10) 0.4394(4) 0.4980(8) 0.033(2) Uani 1 1 d . . . . .
C012 C 0.7263(11) 0.6616(4) 1.0872(9) 0.040(2) Uani 1 1 d . . . . .
H012 H 0.6462 0.6504 1.0856 0.048 Uiso 1 1 calc R U . . .
C013 C 0.3929(10) 0.4781(5) 0.8469(8) 0.038(2) Uani 1 1 d . . . . .
C014 C 0.7454(10) 0.4677(4) 0.8882(9) 0.032(2) Uani 1 1 d . . . . .
C015 C 0.5332(10) 0.3843(4) 0.8673(9) 0.039(2) Uani 1 1 d . . . . .
H015 H 0.6130 0.3668 0.8769 0.047 Uiso 1 1 calc R U . . .
C016 C 0.8297(13) 0.6961(5) 1.1820(10) 0.046(3) Uani 1 1 d . . . . .
H016 H 0.8301 0.7129 1.2544 0.055 Uiso 1 1 calc R U . . .
C017 C 0.3414(10) 0.5486(5) 0.4961(8) 0.034(2) Uani 1 1 d . . . . .
C018 C 0.3509(13) 0.6176(5) 0.4893(11) 0.048(3) Uani 1 1 d . . . . .
H018 H 0.4209 0.6362 0.4809 0.057 Uiso 1 1 calc R U . . .
C019 C 0.2950(10) 0.4325(6) 0.8376(9) 0.044(3) Uani 1 1 d . . . . .
H019 H 0.2132 0.4483 0.8258 0.053 Uiso 1 1 calc R U . . .
C01A C 0.5464(10) 0.5396(4) 0.4756(8) 0.032(2) Uani 1 1 d . . . . .
C01B C 0.4359(12) 0.3439(6) 0.8581(11) 0.054(3) Uani 1 1 d . . . . .
H01T H 0.4492 0.2991 0.8604 0.065 Uiso 1 1 calc R U . . .
C01C C 0.4267(11) 0.5227(4) 0.2446(8) 0.038(2) Uani 1 1 d . . . . .
H01C H 0.3753 0.4935 0.2702 0.046 Uiso 1 1 calc R U . . .
C01D C 0.2338(10) 0.5219(5) 0.5128(8) 0.037(2) Uani 1 1 d . . . . .
C01E C 0.5899(10) 0.5637(4) 0.8607(8) 0.0333(19) Uani 1 1 d . . . . .
C01F C 0.3180(10) 0.4142(5) 0.5160(9) 0.038(2) Uani 1 1 d . . . . .
H01F H 0.3122 0.3695 0.5251 0.046 Uiso 1 1 calc R U . . .
C01G C 0.6162(9) 0.4988(4) 0.8727(8) 0.0291(18) Uani 1 1 d . . . . .
C01H C 0.9632(11) 0.6166(4) 0.7829(9) 0.037(2) Uani 1 1 d . . . . .
H01V H 0.9244 0.5905 0.7111 0.044 Uiso 1 1 calc R U . . .
C01I C 0.1411(10) 0.5654(6) 0.5211(9) 0.046(2) Uani 1 1 d . . . . .
H01I H 0.0717 0.5488 0.5332 0.055 Uiso 1 1 calc R U . . .
C01J C 0.8772(10) 0.3887(5) 0.5895(9) 0.040(2) Uani 1 1 d . . . . .
H01J H 0.9070 0.4167 0.6585 0.049 Uiso 1 1 calc R U . . .
C01K C 0.6232(14) 0.6635(5) 0.3864(14) 0.059(3) Uani 1 1 d . . . . .
H01A H 0.6456 0.6636 0.4743 0.089 Uiso 1 1 calc R U . . .
H01B H 0.5352 0.6808 0.3375 0.089 Uiso 1 1 calc R U . . .
H01D H 0.6858 0.6900 0.3740 0.089 Uiso 1 1 calc R U . . .
C01L C 0.9578(12) 0.5246(5) 1.1968(10) 0.047(2) Uani 1 1 d . . . . .
H01W H 1.0384 0.4995 1.2295 0.070 Uiso 1 1 calc R U . . .
H01X H 0.9475 0.5426 1.2658 0.070 Uiso 1 1 calc R U . . .
H01Y H 0.9622 0.5593 1.1451 0.070 Uiso 1 1 calc R U . . .
C01M C 1.0404(10) 0.4605(6) 0.9632(11) 0.047(3) Uani 1 1 d . . . . .
H01Z H 1.1229 0.4389 0.9835 0.070 Uiso 1 1 calc R U . . .
H H 1.0583 0.5042 0.9955 0.070 Uiso 1 1 calc R U . . .
HA H 0.9862 0.4617 0.8730 0.070 Uiso 1 1 calc R U . . .
C01N C 0.2238(11) 0.4546(5) 0.5203(9) 0.043(2) Uani 1 1 d . . . . .
H01N H 0.1528 0.4369 0.5282 0.051 Uiso 1 1 calc R U . . .
C01O C 0.7693(12) 0.5666(8) 0.4077(12) 0.061(3) Uani 1 1 d . . . . .
H01E H 0.8222 0.5886 0.3761 0.091 Uiso 1 1 calc R U . . .
H01G H 0.7662 0.5209 0.3894 0.091 Uiso 1 1 calc R U . . .
H01H H 0.8082 0.5728 0.4975 0.091 Uiso 1 1 calc R U . . .
C01P C 0.8324(13) 0.4237(5) 1.1961(11) 0.053(3) Uani 1 1 d . . . . .
H01 H 0.7528 0.3992 1.1463 0.079 Uiso 1 1 calc R U . . .
HB H 0.8305 0.4397 1.2707 0.079 Uiso 1 1 calc R U . . .
HC H 0.9087 0.3961 1.2202 0.079 Uiso 1 1 calc R U . . .
C01Q C 0.3587(11) 0.3098(5) 0.1769(10) 0.045(2) Uani 1 1 d . . . . .
H01Q H 0.2897 0.2956 0.1006 0.054 Uiso 1 1 calc R U . . .
C01R C 0.1520(13) 0.6313(7) 0.5115(11) 0.059(3) Uani 1 1 d . . . . .
H01R H 0.0894 0.6589 0.5159 0.071 Uiso 1 1 calc R U . . .
C01S C 0.4845(14) 0.4817(6) 0.1749(10) 0.055(3) Uani 1 1 d . . . . .
H01K H 0.4131 0.4633 0.1001 0.083 Uiso 1 1 calc R U . . .
H01L H 0.5379 0.4472 0.2292 0.083 Uiso 1 1 calc R U . . .
H01M H 0.5386 0.5087 0.1519 0.083 Uiso 1 1 calc R U . . .
C01T C 0.3321(14) 0.5748(7) 0.1593(13) 0.064(3) Uani 1 1 d . . . . .
H01O H 0.3821 0.6126 0.1601 0.096 Uiso 1 1 calc R U . . .
H01P H 0.2699 0.5862 0.1893 0.096 Uiso 1 1 calc R U . . .
H01S H 0.2847 0.5583 0.0745 0.096 Uiso 1 1 calc R U . . .
C01U C 0.2542(15) 0.6569(7) 0.4955(12) 0.062(3) Uani 1 1 d . . . . .
H01U H 0.2592 0.7018 0.4884 0.075 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
Br01 C00S 1.888(8) . ?
Br02 C00I 1.902(10) . ?
O003 C01A 1.239(12) . ?
N004 C00C 1.380(12) . ?
N004 C00D 1.392(11) . ?
N004 C00F 1.380(12) . ?
N005 C00B 1.419(10) . ?
N005 C00Q 1.369(13) . ?
N005 C00U 1.389(11) . ?
O006 C014 1.250(10) . ?
N007 C00P 1.472(11) . ?
N007 C01A 1.344(11) . ?
N007 C01C 1.464(12) . ?
N008 C00G 1.463(9) . ?
N008 C00O 1.495(10) . ?
N008 C014 1.331(13) . ?
C009 H009 0.9300 . ?
C009 C00B 1.366(13) . ?
C009 C00I 1.379(12) . ?
N00A H00A 0.8600 . ?
N00A C00T 1.462(11) . ?
N00A C00W 1.371(12) . ?
C00B C00W 1.410(12) . ?
C00C C00N 1.400(11) . ?
C00C C00R 1.416(11) . ?
C00D C00V 1.343(15) . ?
C00D C00Z 1.517(11) . ?
C00E C011 1.371(12) . ?
C00E C017 1.420(12) . ?
C00E C01A 1.517(12) . ?
C00F H00F 0.9300 . ?
C00F C01Q 1.370(15) . ?
C00G H00G 0.9800 . ?
C00G C01L 1.510(15) . ?
C00G C01P 1.535(12) . ?
N00H H00H 0.8600 . ?
N00H C00R 1.382(11) . ?
N00H C00Z 1.437(12) . ?
C00I C00K 1.380(14) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.349(16) . ?
C00J C01E 1.412(14) . ?
C00K H00K 0.9300 . ?
C00K C01H 1.381(15) . ?
C00L H00L 0.9300 . ?
C00L C013 1.437(14) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.379(13) . ?
C00M C01J 1.409(13) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.382(14) . ?
C00O H00O 0.9800 . ?
C00O C00X 1.505(14) . ?
C00O C01M 1.505(12) . ?
C00P H00P 0.9800 . ?
C00P C01K 1.516(15) . ?
C00P C01O 1.529(16) . ?
C00Q C00T 1.506(13) . ?
C00Q C012 1.380(11) . ?
C00R C01J 1.390(14) . ?
C00T H00T 0.9800 . ?
C00T C01E 1.529(13) . ?
C00U H00U 0.9300 . ?
C00U C016 1.364(14) . ?
C00V H00V 0.9300 . ?
C00V C01Q 1.411(13) . ?
C00W C01H 1.395(11) . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00X H00D 0.9600 . ?
C00Y C013 1.416(14) . ?
C00Y C015 1.444(13) . ?
C00Y C01G 1.418(13) . ?
C00Z H00Z 0.9800 . ?
C00Z C011 1.515(12) . ?
C010 H010 0.9300 . ?
C010 C019 1.335(16) . ?
C010 C01B 1.410(16) . ?
C011 C01F 1.407(12) . ?
C012 H012 0.9300 . ?
C012 C016 1.387(16) . ?
C013 C019 1.418(14) . ?
C014 C01G 1.531(12) . ?
C015 H015 0.9300 . ?
C015 C01B 1.345(14) . ?
C016 H016 0.9300 . ?
C017 C018 1.426(14) . ?
C017 C01D 1.436(13) . ?
C018 H018 0.9300 . ?
C018 C01U 1.391(16) . ?
C019 H019 0.9300 . ?
C01B H01T 0.9300 . ?
C01C H01C 0.9800 . ?
C01C C01S 1.533(14) . ?
C01C C01T 1.520(16) . ?
C01D C01I 1.420(14) . ?
C01D C01N 1.392(14) . ?
C01E C01G 1.356(12) . ?
C01F H01F 0.9300 . ?
C01F C01N 1.374(14) . ?
C01H H01V 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01R 1.367(18) . ?
C01J H01J 0.9300 . ?
C01K H01A 0.9600 . ?
C01K H01B 0.9600 . ?
C01K H01D 0.9600 . ?
C01L H01W 0.9600 . ?
C01L H01X 0.9600 . ?
C01L H01Y 0.9600 . ?
C01M H01Z 0.9600 . ?
C01M H 0.9600 . ?
C01M HA 0.9600 . ?
C01N H01N 0.9300 . ?
C01O H01E 0.9600 . ?
C01O H01G 0.9600 . ?
C01O H01H 0.9600 . ?
C01P H01 0.9600 . ?
C01P HB 0.9600 . ?
C01P HC 0.9600 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01U 1.367(19) . ?
C01S H01K 0.9600 . ?
C01S H01L 0.9600 . ?
C01S H01M 0.9600 . ?
C01T H01O 0.9600 . ?
C01T H01P 0.9600 . ?
C01T H01S 0.9600 . ?
C01U H01U 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
C00C N004 C00D 123.4(7) . . ?
C00F N004 C00C 128.5(7) . . ?
C00F N004 C00D 108.1(8) . . ?
C00Q N005 C00B 123.2(7) . . ?
C00Q N005 C00U 109.0(7) . . ?
C00U N005 C00B 127.8(8) . . ?
C01A N007 C00P 120.1(8) . . ?
C01A N007 C01C 122.8(7) . . ?
C01C N007 C00P 117.0(6) . . ?
C00G N008 C00O 117.2(7) . . ?
C014 N008 C00G 123.2(7) . . ?
C014 N008 C00O 119.7(6) . . ?
C00B C009 H009 120.5 . . ?
C00B C009 C00I 119.0(8) . . ?
C00I C009 H009 120.5 . . ?
C00T N00A H00A 119.7 . . ?
C00W N00A H00A 119.7 . . ?
C00W N00A C00T 120.6(7) . . ?
C009 C00B N005 123.5(7) . . ?
C009 C00B C00W 121.1(7) . . ?
C00W C00B N005 115.4(8) . . ?
N004 C00C C00N 123.5(7) . . ?
N004 C00C C00R 117.3(7) . . ?
C00N C00C C00R 119.2(8) . . ?
N004 C00D C00Z 117.6(8) . . ?
C00V C00D N004 108.0(7) . . ?
C00V C00D C00Z 134.1(8) . . ?
C011 C00E C017 120.4(8) . . ?
C011 C00E C01A 125.8(7) . . ?
C017 C00E C01A 113.8(7) . . ?
N004 C00F H00F 126.0 . . ?
C01Q C00F N004 108.0(8) . . ?
C01Q C00F H00F 126.0 . . ?
N008 C00G H00G 107.7 . . ?
N008 C00G C01L 111.5(7) . . ?
N008 C00G C01P 110.8(7) . . ?
C01L C00G H00G 107.7 . . ?
C01L C00G C01P 111.3(9) . . ?
C01P C00G H00G 107.7 . . ?
C00R N00H H00H 120.3 . . ?
C00R N00H C00Z 119.4(7) . . ?
C00Z N00H H00H 120.3 . . ?
C009 C00I Br02 118.7(7) . . ?
C009 C00I C00K 122.2(9) . . ?
C00K C00I Br02 119.0(6) . . ?
C00L C00J H00J 119.5 . . ?
C00L C00J C01E 121.0(9) . . ?
C01E C00J H00J 119.5 . . ?
C00I C00K H00K 120.9 . . ?
C00I C00K C01H 118.2(7) . . ?
C01H C00K H00K 120.9 . . ?
C00J C00L H00L 120.2 . . ?
C00J C00L C013 119.7(9) . . ?
C013 C00L H00L 120.2 . . ?
C00S C00M H00M 121.0 . . ?
C00S C00M C01J 118.1(9) . . ?
C01J C00M H00M 121.0 . . ?
C00C C00N H00N 119.9 . . ?
C00S C00N C00C 120.3(7) . . ?
C00S C00N H00N 119.9 . . ?
N008 C00O H00O 106.5 . . ?
N008 C00O C00X 111.7(8) . . ?
N008 C00O C01M 112.6(7) . . ?
C00X C00O H00O 106.5 . . ?
C00X C00O C01M 112.6(8) . . ?
C01M C00O H00O 106.5 . . ?
N007 C00P H00P 106.7 . . ?
N007 C00P C01K 111.8(7) . . ?
N007 C00P C01O 112.3(8) . . ?
C01K C00P H00P 106.7 . . ?
C01K C00P C01O 112.2(10) . . ?
C01O C00P H00P 106.7 . . ?
N005 C00Q C00T 120.5(6) . . ?
N005 C00Q C012 107.4(8) . . ?
C012 C00Q C00T 131.8(9) . . ?
N00H C00R C00C 119.3(8) . . ?
N00H C00R C01J 121.7(7) . . ?
C01J C00R C00C 118.9(7) . . ?
C00M C00S Br01 119.0(7) . . ?
C00M C00S C00N 121.8(8) . . ?
C00N C00S Br01 119.3(6) . . ?
N00A C00T C00Q 108.2(8) . . ?
N00A C00T H00T 108.0 . . ?
N00A C00T C01E 111.2(7) . . ?
C00Q C00T H00T 108.0 . . ?
C00Q C00T C01E 113.2(6) . . ?
C01E C00T H00T 108.0 . . ?
N005 C00U H00U 126.4 . . ?
C016 C00U N005 107.1(9) . . ?
C016 C00U H00U 126.4 . . ?
C00D C00V H00V 125.7 . . ?
C00D C00V C01Q 108.7(9) . . ?
C01Q C00V H00V 125.7 . . ?
N00A C00W C00B 121.3(7) . . ?
N00A C00W C01H 120.8(8) . . ?
C01H C00W C00B 117.9(8) . . ?
C00O C00X H00B 109.5 . . ?
C00O C00X H00C 109.5 . . ?
C00O C00X H00D 109.5 . . ?
H00B C00X H00C 109.5 . . ?
H00B C00X H00D 109.5 . . ?
H00C C00X H00D 109.5 . . ?
C013 C00Y C015 117.0(8) . . ?
C013 C00Y C01G 119.3(8) . . ?
C01G C00Y C015 123.7(9) . . ?
C00D C00Z H00Z 107.8 . . ?
N00H C00Z C00D 109.4(6) . . ?
N00H C00Z H00Z 107.8 . . ?
N00H C00Z C011 112.1(7) . . ?
C011 C00Z C00D 111.6(8) . . ?
C011 C00Z H00Z 107.8 . . ?
C019 C010 H010 120.7 . . ?
C019 C010 C01B 118.5(9) . . ?
C01B C010 H010 120.7 . . ?
C00E C011 C00Z 124.6(8) . . ?
C00E C011 C01F 119.9(8) . . ?
C01F C011 C00Z 115.4(8) . . ?
C00Q C012 H012 126.1 . . ?
C00Q C012 C016 107.8(9) . . ?
C016 C012 H012 126.1 . . ?
C00Y C013 C00L 119.0(9) . . ?
C00Y C013 C019 118.4(9) . . ?
C019 C013 C00L 122.6(10) . . ?
O006 C014 N008 122.7(8) . . ?
O006 C014 C01G 118.1(9) . . ?
N008 C014 C01G 118.8(7) . . ?
C00Y C015 H015 119.3 . . ?
C01B C015 C00Y 121.4(10) . . ?
C01B C015 H015 119.3 . . ?
C00U C016 C012 108.6(8) . . ?
C00U C016 H016 125.7 . . ?
C012 C016 H016 125.7 . . ?
C00E C017 C018 122.5(8) . . ?
C00E C017 C01D 118.9(8) . . ?
C018 C017 C01D 118.6(8) . . ?
C017 C018 H018 120.4 . . ?
C01U C018 C017 119.3(10) . . ?
C01U C018 H018 120.4 . . ?
C010 C019 C013 123.4(9) . . ?
C010 C019 H019 118.3 . . ?
C013 C019 H019 118.3 . . ?
O003 C01A N007 121.5(8) . . ?
O003 C01A C00E 118.8(7) . . ?
N007 C01A C00E 119.2(9) . . ?
C010 C01B H01T 119.4 . . ?
C015 C01B C010 121.2(11) . . ?
C015 C01B H01T 119.4 . . ?
N007 C01C H01C 107.6 . . ?
N007 C01C C01S 111.2(9) . . ?
N007 C01C C01T 110.9(9) . . ?
C01S C01C H01C 107.6 . . ?
C01T C01C H01C 107.6 . . ?
C01T C01C C01S 111.6(8) . . ?
C01I C01D C017 118.6(9) . . ?
C01N C01D C017 119.2(8) . . ?
C01N C01D C01I 122.3(9) . . ?
C00J C01E C00T 114.2(8) . . ?
C01G C01E C00J 121.1(9) . . ?
C01G C01E C00T 124.7(9) . . ?
C011 C01F H01F 119.5 . . ?
C01N C01F C011 121.1(9) . . ?
C01N C01F H01F 119.5 . . ?
C00Y C01G C014 114.9(7) . . ?
C01E C01G C00Y 119.9(8) . . ?
C01E C01G C014 125.1(8) . . ?
C00K C01H C00W 121.5(8) . . ?
C00K C01H H01V 119.2 . . ?
C00W C01H H01V 119.2 . . ?
C01D C01I H01I 119.5 . . ?
C01R C01I C01D 121.1(9) . . ?
C01R C01I H01I 119.5 . . ?
C00M C01J H01J 119.1 . . ?
C00R C01J C00M 121.7(8) . . ?
C00R C01J H01J 119.1 . . ?
C00P C01K H01A 109.5 . . ?
C00P C01K H01B 109.5 . . ?
C00P C01K H01D 109.5 . . ?
H01A C01K H01B 109.5 . . ?
H01A C01K H01D 109.5 . . ?
H01B C01K H01D 109.5 . . ?
C00G C01L H01W 109.5 . . ?
C00G C01L H01X 109.5 . . ?
C00G C01L H01Y 109.5 . . ?
H01W C01L H01X 109.5 . . ?
H01W C01L H01Y 109.5 . . ?
H01X C01L H01Y 109.5 . . ?
C00O C01M H01Z 109.5 . . ?
C00O C01M H 109.5 . . ?
C00O C01M HA 109.5 . . ?
H01Z C01M H 109.5 . . ?
H01Z C01M HA 109.5 . . ?
H C01M HA 109.5 . . ?
C01D C01N H01N 119.7 . . ?
C01F C01N C01D 120.5(9) . . ?
C01F C01N H01N 119.7 . . ?
C00P C01O H01E 109.5 . . ?
C00P C01O H01G 109.5 . . ?
C00P C01O H01H 109.5 . . ?
H01E C01O H01G 109.5 . . ?
H01E C01O H01H 109.5 . . ?
H01G C01O H01H 109.5 . . ?
C00G C01P H01 109.5 . . ?
C00G C01P HB 109.5 . . ?
C00G C01P HC 109.5 . . ?
H01 C01P HB 109.5 . . ?
H01 C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C00F C01Q C00V 107.1(9) . . ?
C00F C01Q H01Q 126.4 . . ?
C00V C01Q H01Q 126.4 . . ?
C01I C01R H01R 119.8 . . ?
C01U C01R C01I 120.5(9) . . ?
C01U C01R H01R 119.8 . . ?
C01C C01S H01K 109.5 . . ?
C01C C01S H01L 109.5 . . ?
C01C C01S H01M 109.5 . . ?
H01K C01S H01L 109.5 . . ?
H01K C01S H01M 109.5 . . ?
H01L C01S H01M 109.5 . . ?
C01C C01T H01O 109.5 . . ?
C01C C01T H01P 109.5 . . ?
C01C C01T H01S 109.5 . . ?
H01O C01T H01P 109.5 . . ?
H01O C01T H01S 109.5 . . ?
H01P C01T H01S 109.5 . . ?
C018 C01U H01U 119.0 . . ?
C01R C01U C018 121.9(12) . . ?
C01R C01U H01U 119.0 . . ?

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
Br02 C00I C00K C01H -179.2(7) . . . . ?
N004 C00C C00N C00S -179.9(7) . . . . ?
N004 C00C C00R N00H -3.4(11) . . . . ?
N004 C00C C00R C01J 179.2(8) . . . . ?
N004 C00D C00V C01Q -2.2(11) . . . . ?
N004 C00D C00Z N00H 30.0(10) . . . . ?
N004 C00D C00Z C011 154.7(7) . . . . ?
N004 C00F C01Q C00V -1.8(12) . . . . ?
N005 C00B C00W N00A -3.8(12) . . . . ?
N005 C00B C00W C01H 178.8(7) . . . . ?
N005 C00Q C00T N00A 27.5(11) . . . . ?
N005 C00Q C00T C01E 151.3(8) . . . . ?
N005 C00Q C012 C016 0.6(11) . . . . ?
N005 C00U C016 C012 1.6(11) . . . . ?
O006 C014 C01G C00Y 79.4(9) . . . . ?
O006 C014 C01G C01E -96.5(10) . . . . ?
N008 C014 C01G C00Y -93.2(9) . . . . ?
N008 C014 C01G C01E 90.9(10) . . . . ?
C009 C00B C00W N00A 174.9(8) . . . . ?
C009 C00B C00W C01H -2.4(12) . . . . ?
C009 C00I C00K C01H -1.0(13) . . . . ?
N00A C00T C01E C00J -155.6(8) . . . . ?
N00A C00T C01E C01G 25.8(12) . . . . ?
N00A C00W C01H C00K -176.3(9) . . . . ?
C00B N005 C00Q C00T -6.3(12) . . . . ?
C00B N005 C00Q C012 179.3(7) . . . . ?
C00B N005 C00U C016 179.9(8) . . . . ?
C00B C009 C00I Br02 177.9(7) . . . . ?
C00B C009 C00I C00K -0.3(13) . . . . ?
C00B C00W C01H C00K 1.1(13) . . . . ?
C00C N004 C00D C00V 179.4(8) . . . . ?
C00C N004 C00D C00Z -5.5(12) . . . . ?
C00C N004 C00F C01Q -177.7(9) . . . . ?
C00C C00N C00S Br01 -179.0(6) . . . . ?
C00C C00N C00S C00M 1.4(13) . . . . ?
C00C C00R C01J C00M 0.0(13) . . . . ?
C00D N004 C00C C00N 171.6(8) . . . . ?
C00D N004 C00C C00R -9.1(11) . . . . ?
C00D N004 C00F C01Q 0.5(11) . . . . ?
C00D C00V C01Q C00F 2.5(12) . . . . ?
C00D C00Z C011 C00E -99.9(10) . . . . ?
C00D C00Z C011 C01F 82.2(9) . . . . ?
C00E C011 C01F C01N 1.9(15) . . . . ?
C00E C017 C018 C01U 178.8(10) . . . . ?
C00E C017 C01D C01I 179.8(8) . . . . ?
C00E C017 C01D C01N -0.1(14) . . . . ?
C00F N004 C00C C00N -10.5(13) . . . . ?
C00F N004 C00C C00R 168.8(8) . . . . ?
C00F N004 C00D C00V 1.1(10) . . . . ?
C00F N004 C00D C00Z 176.3(8) . . . . ?
C00G N008 C00O C00X 116.0(9) . . . . ?
C00G N008 C00O C01M -116.2(9) . . . . ?
C00G N008 C014 O006 -177.3(8) . . . . ?
C00G N008 C014 C01G -5.1(11) . . . . ?
N00H C00R C01J C00M -177.3(8) . . . . ?
N00H C00Z C011 C00E 23.3(12) . . . . ?
N00H C00Z C011 C01F -154.6(8) . . . . ?
C00I C009 C00B N005 -179.3(8) . . . . ?
C00I C009 C00B C00W 2.1(13) . . . . ?
C00I C00K C01H C00W 0.6(14) . . . . ?
C00J C00L C013 C00Y -0.4(14) . . . . ?
C00J C00L C013 C019 -178.6(9) . . . . ?
C00J C01E C01G C00Y 2.9(12) . . . . ?
C00J C01E C01G C014 178.7(8) . . . . ?
C00L C00J C01E C00T -180.0(9) . . . . ?
C00L C00J C01E C01G -1.4(14) . . . . ?
C00L C013 C019 C010 179.3(9) . . . . ?
C00N C00C C00R N00H 175.9(7) . . . . ?
C00N C00C C00R C01J -1.5(11) . . . . ?
C00O N008 C00G C01L 54.9(9) . . . . ?
C00O N008 C00G C01P -69.6(10) . . . . ?
C00O N008 C014 O006 3.9(12) . . . . ?
C00O N008 C014 C01G 176.1(7) . . . . ?
C00P N007 C01A O003 -1.7(13) . . . . ?
C00P N007 C01A C00E 169.5(8) . . . . ?
C00P N007 C01C C01S 58.5(10) . . . . ?
C00P N007 C01C C01T -66.4(11) . . . . ?
C00Q N005 C00B C009 174.0(8) . . . . ?
C00Q N005 C00B C00W -7.3(11) . . . . ?
C00Q N005 C00U C016 -1.2(11) . . . . ?
C00Q C00T C01E C00J 82.3(10) . . . . ?
C00Q C00T C01E C01G -96.2(9) . . . . ?
C00Q C012 C016 C00U -1.3(11) . . . . ?
C00R C00C C00N C00S 0.8(11) . . . . ?
C00R N00H C00Z C00D -43.5(11) . . . . ?
C00R N00H C00Z C011 -167.9(7) . . . . ?
C00S C00M C01J C00R 2.1(14) . . . . ?
C00T N00A C00W C00B 29.3(13) . . . . ?
C00T N00A C00W C01H -153.4(8) . . . . ?
C00T C00Q C012 C016 -173.0(10) . . . . ?
C00T C01E C01G C00Y -178.6(8) . . . . ?
C00T C01E C01G C014 -2.8(13) . . . . ?
C00U N005 C00B C009 -7.3(13) . . . . ?
C00U N005 C00B C00W 171.4(9) . . . . ?
C00U N005 C00Q C00T 174.8(8) . . . . ?
C00U N005 C00Q C012 0.4(10) . . . . ?
C00V C00D C00Z N00H -156.4(10) . . . . ?
C00V C00D C00Z C011 -31.8(14) . . . . ?
C00W N00A C00T C00Q -38.9(10) . . . . ?
C00W N00A C00T C01E -163.9(8) . . . . ?
C00Y C013 C019 C010 1.0(14) . . . . ?
C00Y C015 C01B C010 -0.8(17) . . . . ?
C00Z C00D C00V C01Q -176.3(10) . . . . ?
C00Z N00H C00R C00C 32.0(11) . . . . ?
C00Z N00H C00R C01J -150.8(8) . . . . ?
C00Z C011 C01F C01N 179.9(9) . . . . ?
C011 C00E C017 C018 178.5(9) . . . . ?
C011 C00E C017 C01D -1.0(13) . . . . ?
C011 C00E C01A O003 -97.0(11) . . . . ?
C011 C00E C01A N007 91.5(11) . . . . ?
C011 C01F C01N C01D -3.0(15) . . . . ?
C012 C00Q C00T N00A -159.7(9) . . . . ?
C012 C00Q C00T C01E -35.9(14) . . . . ?
C013 C00Y C015 C01B -0.6(14) . . . . ?
C013 C00Y C01G C014 -179.4(8) . . . . ?
C013 C00Y C01G C01E -3.2(13) . . . . ?
C014 N008 C00G C01L -123.9(9) . . . . ?
C014 N008 C00G C01P 111.6(10) . . . . ?
C014 N008 C00O C00X -65.2(10) . . . . ?
C014 N008 C00O C01M 62.7(11) . . . . ?
C015 C00Y C013 C00L -177.8(8) . . . . ?
C015 C00Y C013 C019 0.5(13) . . . . ?
C015 C00Y C01G C014 0.3(12) . . . . ?
C015 C00Y C01G C01E 176.5(8) . . . . ?
C017 C00E C011 C00Z -177.7(8) . . . . ?
C017 C00E C011 C01F 0.1(14) . . . . ?
C017 C00E C01A O003 79.6(10) . . . . ?
C017 C00E C01A N007 -91.9(9) . . . . ?
C017 C018 C01U C01R 1.9(18) . . . . ?
C017 C01D C01I C01R 1.0(15) . . . . ?
C017 C01D C01N C01F 2.1(15) . . . . ?
C018 C017 C01D C01I 0.3(14) . . . . ?
C018 C017 C01D C01N -179.6(9) . . . . ?
C019 C010 C01B C015 2.2(17) . . . . ?
C01A N007 C00P C01K -64.1(12) . . . . ?
C01A N007 C00P C01O 63.1(11) . . . . ?
C01A N007 C01C C01S -119.9(9) . . . . ?
C01A N007 C01C C01T 115.3(9) . . . . ?
C01A C00E C011 C00Z -1.3(14) . . . . ?
C01A C00E C011 C01F 176.5(8) . . . . ?
C01A C00E C017 C018 1.7(13) . . . . ?
C01A C00E C017 C01D -177.8(8) . . . . ?
C01B C010 C019 C013 -2.4(16) . . . . ?
C01C N007 C00P C01K 117.6(10) . . . . ?
C01C N007 C00P C01O -115.3(10) . . . . ?
C01C N007 C01A O003 176.6(9) . . . . ?
C01C N007 C01A C00E -12.2(12) . . . . ?
C01D C017 C018 C01U -1.8(15) . . . . ?
C01D C01I C01R C01U -1.0(17) . . . . ?
C01E C00J C00L C013 0.0(15) . . . . ?
C01G C00Y C013 C00L 1.9(13) . . . . ?
C01G C00Y C013 C019 -179.8(8) . . . . ?
C01G C00Y C015 C01B 179.7(9) . . . . ?
C01I C01D C01N C01F -177.9(9) . . . . ?
C01I C01R C01U C018 -0.6(19) . . . . ?
C01J C00M C00S Br01 177.5(7) . . . . ?
C01J C00M C00S C00N -2.9(13) . . . . ?
C01N C01D C01I C01R -179.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc23xyqq
_database_code_depnum_ccdc_archive 'CCDC 1964244'
loop_
_audit_author_name
_audit_author_address
'Zeng Gao'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-11-18 deposited with the CCDC.	2020-05-19 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            'C28 H29 N3 O'
_chemical_formula_weight         423.54

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.0096(13)
_cell_length_b                   13.3196(14)
_cell_length_c                   16.1216(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.131(2)
_cell_angle_gamma                90
_cell_volume                     2436.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3658
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   0.6692
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            12578
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0213
_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       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         25.125
_diffrn_reflns_theta_full        25.125
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.935
_reflns_number_total             8134
_reflns_number_gt                6147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     0.868
_reflns_Friedel_fraction_full    0.868

_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0500P)²+0.1587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 2227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8134
_refine_ls_number_parameters     585
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5987(3) 0.2761(3) 1.1032(2) 0.0546(8) Uani 1 1 d . . . . .
C2 C 0.7025(3) 0.3261(3) 1.1496(2) 0.0737(11) Uani 1 1 d . . . . .
H2 H 0.7118 0.3936 1.1387 0.088 Uiso 1 1 calc R U . . .
C3 C 0.7921(3) 0.2743(4) 1.2121(3) 0.0861(13) Uani 1 1 d . . . . .
H3 H 0.8615 0.3076 1.2427 0.103 Uiso 1 1 calc R U . . .
C4 C 0.7794(3) 0.1752(4) 1.2291(3) 0.0841(12) Uani 1 1 d . . . . .
H4 H 0.8404 0.1412 1.2704 0.101 Uiso 1 1 calc R U . . .
C5 C 0.6768(3) 0.1262(3) 1.1852(2) 0.0662(10) Uani 1 1 d . . . . .
H5 H 0.6674 0.0591 1.1974 0.079 Uiso 1 1 calc R U . . .
C6 C 0.5870(3) 0.1762(3) 1.1226(2) 0.0528(8) Uani 1 1 d . . . . .
C7 C 0.4503(3) 0.0285(3) 1.0757(2) 0.0639(9) Uani 1 1 d . . . . .
H7 H 0.4985 -0.0220 1.1084 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3389(3) 0.0165(3) 1.0210(3) 0.0670(10) Uani 1 1 d . . . . .
H8 H 0.2970 -0.0434 1.0096 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2974(3) 0.1106(3) 0.9842(3) 0.0663(10) Uani 1 1 d . . . . .
H9 H 0.2234 0.1241 0.9439 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3853(3) 0.1783(2) 1.0183(2) 0.0512(8) Uani 1 1 d . . . . .
C11 C 0.3884(2) 0.2899(2) 1.0093(2) 0.0505(8) Uani 1 1 d . . . . .
H11 H 0.3511 0.3209 1.0486 0.061 Uiso 1 1 calc R U . . .
C12 C 0.3228(2) 0.3221(2) 0.9157(2) 0.0465(7) Uani 1 1 d . . . . .
C13 C 0.3719(3) 0.3035(3) 0.8491(2) 0.0567(8) Uani 1 1 d . . . . .
H13 H 0.4464 0.2749 0.8636 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3127(3) 0.3264(3) 0.7639(2) 0.0602(9) Uani 1 1 d . . . . .
H14 H 0.3480 0.3143 0.7214 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1982(3) 0.3683(3) 0.7386(2) 0.0564(8) Uani 1 1 d . . . . .
C16 C 0.1336(4) 0.3904(3) 0.6496(2) 0.0772(11) Uani 1 1 d . . . . .
H16 H 0.1671 0.3783 0.6060 0.093 Uiso 1 1 calc R U . . .
C17 C 0.0240(5) 0.4288(4) 0.6281(3) 0.0964(15) Uani 1 1 d . . . . .
H17 H -0.0178 0.4421 0.5695 0.116 Uiso 1 1 calc R U . . .
C18 C -0.0286(4) 0.4491(4) 0.6924(3) 0.0889(13) Uani 1 1 d . . . . .
H18 H -0.1041 0.4760 0.6763 0.107 Uiso 1 1 calc R U . . .
C19 C 0.0319(3) 0.4291(3) 0.7789(2) 0.0668(10) Uani 1 1 d . . . . .
H19 H -0.0031 0.4425 0.8213 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1470(3) 0.3882(2) 0.8043(2) 0.0499(8) Uani 1 1 d . . . . .
C21 C 0.2116(2) 0.3634(2) 0.89425(19) 0.0449(7) Uani 1 1 d . . . . .
C22 C 0.1486(3) 0.3690(3) 0.9612(2) 0.0509(8) Uani 1 1 d . . . . .
C23 C 0.0991(3) 0.4558(4) 1.0782(3) 0.0771(11) Uani 1 1 d . . . . .
H23 H 0.1181 0.5213 1.1071 0.093 Uiso 1 1 calc R U . . .
C24 C -0.0346(3) 0.4507(5) 1.0385(3) 0.1021(16) Uani 1 1 d . . . . .
H24A H -0.0615 0.5012 0.9939 0.153 Uiso 1 1 calc R U . . .
H24B H -0.0693 0.4621 1.0835 0.153 Uiso 1 1 calc R U . . .
H24C H -0.0574 0.3856 1.0130 0.153 Uiso 1 1 calc R U . . .
C25 C 0.1472(4) 0.3770(5) 1.1487(3) 0.1088(17) Uani 1 1 d . . . . .
H25A H 0.1323 0.3114 1.1227 0.163 Uiso 1 1 calc R U . . .
H25B H 0.1093 0.3833 1.1924 0.163 Uiso 1 1 calc R U . . .
H25C H 0.2306 0.3864 1.1756 0.163 Uiso 1 1 calc R U . . .
C26 C 0.2234(4) 0.5417(3) 0.9993(3) 0.0779(11) Uani 1 1 d . . . . .
H26 H 0.2553 0.5266 0.9520 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3282(4) 0.5646(4) 1.0808(3) 0.1017(15) Uani 1 1 d . . . . .
H27A H 0.3006 0.5796 1.1290 0.153 Uiso 1 1 calc R U . . .
H27B H 0.3705 0.6212 1.0695 0.153 Uiso 1 1 calc R U . . .
H27C H 0.3794 0.5073 1.0952 0.153 Uiso 1 1 calc R U . . .
C28 C 0.1422(5) 0.6320(4) 0.9694(4) 0.1124(17) Uani 1 1 d . . . . .
H28A H 0.0841 0.6176 0.9135 0.169 Uiso 1 1 calc R U . . .
H28B H 0.1876 0.6894 0.9639 0.169 Uiso 1 1 calc R U . . .
H28C H 0.1037 0.6458 1.0117 0.169 Uiso 1 1 calc R U . . .
C29 C 0.7926(3) 0.0689(3) 0.6649(2) 0.0584(9) Uani 1 1 d . . . . .
C30 C 0.8559(4) -0.0034(3) 0.6369(3) 0.0769(11) Uani 1 1 d . . . . .
H30 H 0.8162 -0.0502 0.5947 0.092 Uiso 1 1 calc R U . . .
C31 C 0.9774(4) -0.0060(4) 0.6714(3) 0.0920(14) Uani 1 1 d . . . . .
H31 H 1.0191 -0.0547 0.6525 0.110 Uiso 1 1 calc R U . . .
C32 C 1.0375(4) 0.0631(4) 0.7336(3) 0.0906(14) Uani 1 1 d . . . . .
H32 H 1.1192 0.0599 0.7574 0.109 Uiso 1 1 calc R U . . .
C33 C 0.9765(3) 0.1367(3) 0.7606(3) 0.0756(11) Uani 1 1 d . . . . .
H33 H 1.0172 0.1845 0.8014 0.091 Uiso 1 1 calc R U . . .
C34 C 0.8553(3) 0.1398(3) 0.7273(2) 0.0579(9) Uani 1 1 d . . . . .
C35 C 0.8211(3) 0.2765(3) 0.8238(2) 0.0658(9) Uani 1 1 d . . . . .
H35 H 0.8953 0.2795 0.8663 0.079 Uiso 1 1 calc R U . . .
C36 C 0.7281(3) 0.3341(3) 0.8206(3) 0.0757(11) Uani 1 1 d . . . . .
H36 H 0.7266 0.3844 0.8603 0.091 Uiso 1 1 calc R U . . .
C37 C 0.6325(3) 0.3047(3) 0.7461(2) 0.0664(10) Uani 1 1 d . . . . .
H37 H 0.5571 0.3319 0.7282 0.080 Uiso 1 1 calc R U . . .
C38 C 0.6712(3) 0.2299(3) 0.7058(2) 0.0523(8) Uani 1 1 d . . . . .
C39 C 0.6175(3) 0.1724(3) 0.6224(2) 0.0548(8) Uani 1 1 d . . . . .
H39 H 0.6385 0.2055 0.5753 0.066 Uiso 1 1 calc R U . . .
C40 C 0.4849(3) 0.1668(3) 0.5963(2) 0.0525(8) Uani 1 1 d . . . . .
C41 C 0.4334(3) 0.1197(3) 0.6536(2) 0.0617(9) Uani 1 1 d . . . . .
H41 H 0.4814 0.0925 0.7063 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3142(3) 0.1140(3) 0.6321(3) 0.0666(10) Uani 1 1 d . . . . .
H42 H 0.2821 0.0839 0.6711 0.080 Uiso 1 1 calc R U . . .
C43 C 0.2386(3) 0.1522(3) 0.5527(3) 0.0645(10) Uani 1 1 d . . . . .
C44 C 0.1136(4) 0.1474(4) 0.5281(3) 0.0877(13) Uani 1 1 d . . . . .
H44 H 0.0790 0.1184 0.5661 0.105 Uiso 1 1 calc R U . . .
C45 C 0.0443(4) 0.1846(4) 0.4502(4) 0.1026(16) Uani 1 1 d . . . . .
H45 H -0.0372 0.1811 0.4356 0.123 Uiso 1 1 calc R U . . .
C46 C 0.0931(4) 0.2276(4) 0.3922(4) 0.1062(17) Uani 1 1 d . . . . .
H46 H 0.0441 0.2515 0.3384 0.127 Uiso 1 1 calc R U . . .
C47 C 0.2127(3) 0.2354(3) 0.4129(3) 0.0815(12) Uani 1 1 d . . . . .
H47 H 0.2445 0.2645 0.3732 0.098 Uiso 1 1 calc R U . . .
C48 C 0.2884(3) 0.1993(3) 0.4946(2) 0.0608(9) Uani 1 1 d . . . . .
C49 C 0.4140(3) 0.2068(2) 0.5183(2) 0.0523(8) Uani 1 1 d . . . . .
C50 C 0.4646(3) 0.2687(3) 0.4603(2) 0.0571(8) Uani 1 1 d . . . . .
C51 C 0.4909(4) 0.1107(3) 0.3872(3) 0.0868(13) Uani 1 1 d . . . . .
H51 H 0.4563 0.0839 0.4299 0.104 Uiso 1 1 calc R U . . .
C52 C 0.6077(5) 0.0560(4) 0.4018(3) 0.1118(17) Uani 1 1 d . . . . .
H52A H 0.6336 0.0665 0.3521 0.168 Uiso 1 1 calc R U . . .
H52B H 0.5971 -0.0146 0.4088 0.168 Uiso 1 1 calc R U . . .
H52C H 0.6659 0.0817 0.4537 0.168 Uiso 1 1 calc R U . . .
C53 C 0.4030(5) 0.0908(4) 0.2957(3) 0.127(2) Uani 1 1 d . . . . .
H53A H 0.3307 0.1257 0.2893 0.191 Uiso 1 1 calc R U . . .
H53B H 0.3878 0.0201 0.2882 0.191 Uiso 1 1 calc R U . . .
H53C H 0.4354 0.1143 0.2521 0.191 Uiso 1 1 calc R U . . .
C54 C 0.5665(4) 0.2772(3) 0.3503(3) 0.0772(11) Uani 1 1 d . . . . .
H54 H 0.5928 0.2277 0.3158 0.093 Uiso 1 1 calc R U . . .
C55 C 0.6767(4) 0.3297(4) 0.4086(4) 0.1056(16) Uani 1 1 d . . . . .
H55A H 0.6552 0.3793 0.4437 0.158 Uiso 1 1 calc R U . . .
H55B H 0.7163 0.3616 0.3727 0.158 Uiso 1 1 calc R U . . .
H55C H 0.7284 0.2812 0.4462 0.158 Uiso 1 1 calc R U . . .
C56 C 0.4814(5) 0.3473(4) 0.2843(3) 0.0991(15) Uani 1 1 d . . . . .
H56A H 0.4150 0.3095 0.2483 0.149 Uiso 1 1 calc R U . . .
H56B H 0.5210 0.3780 0.2478 0.149 Uiso 1 1 calc R U . . .
H56C H 0.4546 0.3985 0.3152 0.149 Uiso 1 1 calc R U . . .
N1 N 0.5118(2) 0.3224(2) 1.03511(19) 0.0617(8) Uani 1 1 d . . . . .
H1 H 0.5307 0.3712 1.0074 0.074 Uiso 1 1 calc R U . . .
N2 N 0.4804(2) 0.1274(2) 1.07483(17) 0.0511(6) Uani 1 1 d . . . . .
N3 N 0.1582(2) 0.4518(2) 1.01076(18) 0.0593(7) Uani 1 1 d . . . . .
N4 N 0.5070(3) 0.2198(2) 0.40310(19) 0.0644(8) Uani 1 1 d . . . . .
N5 N 0.7875(2) 0.2122(2) 0.75324(18) 0.0555(7) Uani 1 1 d . . . . .
N6 N 0.6701(2) 0.0716(2) 0.63636(19) 0.0619(7) Uani 1 1 d . . . . .
H6 H 0.6281 0.0179 0.6275 0.074 Uiso 1 1 calc R U . . .
O1 O 0.08956(19) 0.29519(19) 0.96735(16) 0.0647(6) Uani 1 1 d . . . . .
O2 O 0.4664(2) 0.36013(19) 0.46760(16) 0.0718(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.385(5) . ?
C1 N1 1.386(4) . ?
C1 C2 1.395(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.417(4) . ?
C7 C8 1.349(5) . ?
C7 N2 1.368(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.383(4) . ?
C10 C11 1.494(5) . ?
C11 N1 1.468(4) . ?
C11 C12 1.517(4) . ?
C11 H11 0.9800 . ?
C12 C21 1.379(4) . ?
C12 C13 1.406(4) . ?
C13 C14 1.358(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.414(5) . ?
C14 H14 0.9300 . ?
C15 C20 1.414(5) . ?
C15 C16 1.421(5) . ?
C16 C17 1.348(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.416(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.441(4) . ?
C21 C22 1.509(4) . ?
C22 O1 1.235(4) . ?
C22 N3 1.345(4) . ?
C23 N3 1.482(4) . ?
C23 C25 1.515(7) . ?
C23 C24 1.523(5) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N3 1.476(5) . ?
C26 C27 1.522(6) . ?
C26 C28 1.523(6) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N6 1.390(4) . ?
C29 C30 1.391(5) . ?
C29 C34 1.404(5) . ?
C30 C31 1.382(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9300 . ?
C34 N5 1.412(4) . ?
C35 C36 1.343(5) . ?
C35 N5 1.374(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.418(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.352(5) . ?
C37 H37 0.9300 . ?
C38 N5 1.375(4) . ?
C38 C39 1.497(5) . ?
C39 N6 1.470(4) . ?
C39 C40 1.510(4) . ?
C39 H39 0.9800 . ?
C40 C49 1.374(4) . ?
C40 C41 1.416(5) . ?
C41 C42 1.359(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.399(5) . ?
C42 H42 0.9300 . ?
C43 C48 1.413(5) . ?
C43 C44 1.423(5) . ?
C44 C45 1.352(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.369(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.417(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.434(4) . ?
C49 C50 1.515(5) . ?
C50 O2 1.222(4) . ?
C50 N4 1.357(4) . ?
C51 N4 1.478(5) . ?
C51 C52 1.529(6) . ?
C51 C53 1.530(6) . ?
C51 H51 0.9800 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N4 1.490(5) . ?
C54 C55 1.520(6) . ?
C54 C56 1.528(5) . ?
C54 H54 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
N1 H1 0.8600 . ?
N6 H6 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 N1 120.0(3) . . ?
C6 C1 C2 118.5(3) . . ?
N1 C1 C2 121.4(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 N2 121.7(3) . . ?
C1 C6 N2 117.3(3) . . ?
C8 C7 N2 108.4(3) . . ?
C8 C7 H7 125.8 . . ?
N2 C7 H7 125.8 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C10 C9 C8 107.4(3) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 H9 126.3 . . ?
C9 C10 N2 107.8(3) . . ?
C9 C10 C11 131.4(3) . . ?
N2 C10 C11 120.6(3) . . ?
N1 C11 C10 108.7(3) . . ?
N1 C11 C12 110.2(3) . . ?
C10 C11 C12 110.9(3) . . ?
N1 C11 H11 109.0 . . ?
C10 C11 H11 109.0 . . ?
C12 C11 H11 109.0 . . ?
C21 C12 C13 119.4(3) . . ?
C21 C12 C11 120.5(3) . . ?
C13 C12 C11 119.9(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C20 118.6(3) . . ?
C14 C15 C16 122.0(3) . . ?
C20 C15 C16 119.4(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 118.6(3) . . ?
C15 C20 C21 119.2(3) . . ?
C19 C20 C21 122.2(3) . . ?
C12 C21 C20 120.1(3) . . ?
C12 C21 C22 120.7(3) . . ?
C20 C21 C22 118.5(3) . . ?
O1 C22 N3 123.0(3) . . ?
O1 C22 C21 117.0(3) . . ?
N3 C22 C21 120.0(3) . . ?
N3 C23 C25 111.6(3) . . ?
N3 C23 C24 112.5(3) . . ?
C25 C23 C24 112.0(4) . . ?
N3 C23 H23 106.8 . . ?
C25 C23 H23 106.8 . . ?
C24 C23 H23 106.8 . . ?
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 . . ?
N3 C26 C27 112.1(4) . . ?
N3 C26 C28 111.7(3) . . ?
C27 C26 C28 112.2(4) . . ?
N3 C26 H26 106.8 . . ?
C27 C26 H26 106.8 . . ?
C28 C26 H26 106.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 122.8(4) . . ?
N6 C29 C34 118.7(3) . . ?
C30 C29 C34 118.5(3) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.7(3) . . ?
C33 C34 N5 122.9(4) . . ?
C29 C34 N5 116.5(3) . . ?
C36 C35 N5 108.0(3) . . ?
C36 C35 H35 126.0 . . ?
N5 C35 H35 126.0 . . ?
C35 C36 C37 107.8(3) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
C38 C37 C36 107.5(3) . . ?
C38 C37 H37 126.3 . . ?
C36 C37 H37 126.3 . . ?
C37 C38 N5 107.8(3) . . ?
C37 C38 C39 133.9(3) . . ?
N5 C38 C39 118.2(3) . . ?
N6 C39 C38 107.0(3) . . ?
N6 C39 C40 111.1(3) . . ?
C38 C39 C40 112.4(3) . . ?
N6 C39 H39 108.8 . . ?
C38 C39 H39 108.8 . . ?
C40 C39 H39 108.8 . . ?
C49 C40 C41 119.8(3) . . ?
C49 C40 C39 121.1(3) . . ?
C41 C40 C39 119.1(3) . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C48 118.6(3) . . ?
C42 C43 C44 123.3(4) . . ?
C48 C43 C44 118.2(4) . . ?
C45 C44 C43 121.0(5) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.8(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 120.7(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.2(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 119.1(3) . . ?
C43 C48 C49 119.5(3) . . ?
C47 C48 C49 121.5(4) . . ?
C40 C49 C48 119.9(3) . . ?
C40 C49 C50 121.5(3) . . ?
C48 C49 C50 118.3(3) . . ?
O2 C50 N4 123.0(3) . . ?
O2 C50 C49 118.7(3) . . ?
N4 C50 C49 118.2(3) . . ?
N4 C51 C52 112.4(4) . . ?
N4 C51 C53 110.3(4) . . ?
C52 C51 C53 112.0(4) . . ?
N4 C51 H51 107.3 . . ?
C52 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 C55 111.5(3) . . ?
N4 C54 C56 112.0(3) . . ?
C55 C54 C56 113.5(4) . . ?
N4 C54 H54 106.4 . . ?
C55 C54 H54 106.4 . . ?
C56 C54 H54 106.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1 N1 C11 121.4(3) . . ?
C1 N1 H1 119.3 . . ?
C11 N1 H1 119.3 . . ?
C7 N2 C10 108.4(3) . . ?
C7 N2 C6 129.1(3) . . ?
C10 N2 C6 122.5(3) . . ?
C22 N3 C26 122.5(3) . . ?
C22 N3 C23 119.8(3) . . ?
C26 N3 C23 117.7(3) . . ?
C50 N4 C51 122.2(3) . . ?
C50 N4 C54 119.9(3) . . ?
C51 N4 C54 117.8(3) . . ?
C35 N5 C38 108.8(3) . . ?
C35 N5 C34 129.0(3) . . ?
C38 N5 C34 122.1(3) . . ?
C29 N6 C39 115.5(3) . . ?
C29 N6 H6 122.3 . . ?
C39 N6 H6 122.3 . . ?

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
C6 C1 C2 C3 1.5(5) . . . . ?
N1 C1 C2 C3 -174.2(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 N2 178.9(3) . . . . ?
N1 C1 C6 C5 174.4(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
N1 C1 C6 N2 -4.6(5) . . . . ?
C2 C1 C6 N2 179.7(3) . . . . ?
N2 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 N2 0.5(4) . . . . ?
C8 C9 C10 C11 -174.2(4) . . . . ?
C9 C10 C11 N1 -162.1(4) . . . . ?
N2 C10 C11 N1 23.9(4) . . . . ?
C9 C10 C11 C12 -40.8(5) . . . . ?
N2 C10 C11 C12 145.2(3) . . . . ?
N1 C11 C12 C21 -136.1(3) . . . . ?
C10 C11 C12 C21 103.4(3) . . . . ?
N1 C11 C12 C13 48.4(4) . . . . ?
C10 C11 C12 C13 -72.1(4) . . . . ?
C21 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C14 176.3(3) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C20 1.3(5) . . . . ?
C13 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 C17 178.9(4) . . . . ?
C20 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C14 C15 C20 C19 -179.3(3) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C14 C15 C20 C21 -1.2(4) . . . . ?
C16 C15 C20 C21 178.5(3) . . . . ?
C18 C19 C20 C15 -0.1(5) . . . . ?
C18 C19 C20 C21 -178.1(4) . . . . ?
C13 C12 C21 C20 -0.6(4) . . . . ?
C11 C12 C21 C20 -176.2(3) . . . . ?
C13 C12 C21 C22 170.1(3) . . . . ?
C11 C12 C21 C22 -5.4(4) . . . . ?
C15 C20 C21 C12 0.9(4) . . . . ?
C19 C20 C21 C12 178.9(3) . . . . ?
C15 C20 C21 C22 -170.1(3) . . . . ?
C19 C20 C21 C22 8.0(4) . . . . ?
C12 C21 C22 O1 -87.3(3) . . . . ?
C20 C21 C22 O1 83.5(4) . . . . ?
C12 C21 C22 N3 92.7(4) . . . . ?
C20 C21 C22 N3 -96.4(3) . . . . ?
N6 C29 C30 C31 -176.1(3) . . . . ?
C34 C29 C30 C31 1.3(5) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
C30 C31 C32 C33 -1.3(7) . . . . ?
C31 C32 C33 C34 1.8(6) . . . . ?
C32 C33 C34 C29 -0.7(6) . . . . ?
C32 C33 C34 N5 178.9(3) . . . . ?
N6 C29 C34 C33 176.7(3) . . . . ?
C30 C29 C34 C33 -0.8(5) . . . . ?
N6 C29 C34 N5 -2.9(4) . . . . ?
C30 C29 C34 N5 179.5(3) . . . . ?
N5 C35 C36 C37 0.4(4) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 N5 0.1(4) . . . . ?
C36 C37 C38 C39 -175.2(4) . . . . ?
C37 C38 C39 N6 -149.8(4) . . . . ?
N5 C38 C39 N6 35.3(4) . . . . ?
C37 C38 C39 C40 -27.6(5) . . . . ?
N5 C38 C39 C40 157.5(3) . . . . ?
N6 C39 C40 C49 -121.3(3) . . . . ?
C38 C39 C40 C49 118.9(3) . . . . ?
N6 C39 C40 C41 58.9(4) . . . . ?
C38 C39 C40 C41 -61.0(4) . . . . ?
C49 C40 C41 C42 -0.2(5) . . . . ?
C39 C40 C41 C42 179.6(3) . . . . ?
C40 C41 C42 C43 1.2(6) . . . . ?
C41 C42 C43 C48 -1.1(5) . . . . ?
C41 C42 C43 C44 180.0(4) . . . . ?
C42 C43 C44 C45 -179.3(4) . . . . ?
C48 C43 C44 C45 1.8(6) . . . . ?
C43 C44 C45 C46 0.4(7) . . . . ?
C44 C45 C46 C47 -1.3(8) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C42 C43 C48 C47 178.0(3) . . . . ?
C44 C43 C48 C47 -3.0(5) . . . . ?
C42 C43 C48 C49 0.0(5) . . . . ?
C44 C43 C48 C49 178.9(3) . . . . ?
C46 C47 C48 C43 2.2(6) . . . . ?
C46 C47 C48 C49 -179.8(4) . . . . ?
C41 C40 C49 C48 -1.0(5) . . . . ?
C39 C40 C49 C48 179.2(3) . . . . ?
C41 C40 C49 C50 172.5(3) . . . . ?
C39 C40 C49 C50 -7.4(5) . . . . ?
C43 C48 C49 C40 1.1(5) . . . . ?
C47 C48 C49 C40 -176.9(3) . . . . ?
C43 C48 C49 C50 -172.6(3) . . . . ?
C47 C48 C49 C50 9.4(5) . . . . ?
C40 C49 C50 O2 -94.6(4) . . . . ?
C48 C49 C50 O2 78.9(4) . . . . ?
C40 C49 C50 N4 84.7(4) . . . . ?
C48 C49 C50 N4 -101.8(3) . . . . ?
C6 C1 N1 C11 28.7(5) . . . . ?
C2 C1 N1 C11 -155.7(3) . . . . ?
C10 C11 N1 C1 -36.5(4) . . . . ?
C12 C11 N1 C1 -158.3(3) . . . . ?
C8 C7 N2 C10 0.1(4) . . . . ?
C8 C7 N2 C6 178.8(3) . . . . ?
C9 C10 N2 C7 -0.4(4) . . . . ?
C11 C10 N2 C7 175.0(3) . . . . ?
C9 C10 N2 C6 -179.1(3) . . . . ?
C11 C10 N2 C6 -3.8(5) . . . . ?
C5 C6 N2 C7 -5.0(5) . . . . ?
C1 C6 N2 C7 174.1(3) . . . . ?
C5 C6 N2 C10 173.6(3) . . . . ?
C1 C6 N2 C10 -7.4(5) . . . . ?
O1 C22 N3 C26 -176.4(3) . . . . ?
C21 C22 N3 C26 3.5(5) . . . . ?
O1 C22 N3 C23 1.9(5) . . . . ?
C21 C22 N3 C23 -178.2(3) . . . . ?
C27 C26 N3 C22 -117.4(4) . . . . ?
C28 C26 N3 C22 115.6(4) . . . . ?
C27 C26 N3 C23 64.3(4) . . . . ?
C28 C26 N3 C23 -62.7(4) . . . . ?
C25 C23 N3 C22 62.8(4) . . . . ?
C24 C23 N3 C22 -64.2(5) . . . . ?
C25 C23 N3 C26 -118.9(4) . . . . ?
C24 C23 N3 C26 114.2(4) . . . . ?
O2 C50 N4 C51 -172.3(4) . . . . ?
C49 C50 N4 C51 8.4(5) . . . . ?
O2 C50 N4 C54 4.4(5) . . . . ?
C49 C50 N4 C54 -174.9(3) . . . . ?
C52 C51 N4 C50 -125.2(4) . . . . ?
C53 C51 N4 C50 109.1(4) . . . . ?
C52 C51 N4 C54 58.0(5) . . . . ?
C53 C51 N4 C54 -67.7(5) . . . . ?
C55 C54 N4 C50 62.0(5) . . . . ?
C56 C54 N4 C50 -66.4(4) . . . . ?
C55 C54 N4 C51 -121.2(4) . . . . ?
C56 C54 N4 C51 110.4(4) . . . . ?
C36 C35 N5 C38 -0.4(4) . . . . ?
C36 C35 N5 C34 178.0(3) . . . . ?
C37 C38 N5 C35 0.2(4) . . . . ?
C39 C38 N5 C35 176.3(3) . . . . ?
C37 C38 N5 C34 -178.3(3) . . . . ?
C39 C38 N5 C34 -2.2(4) . . . . ?
C33 C34 N5 C35 -14.0(5) . . . . ?
C29 C34 N5 C35 165.7(3) . . . . ?
C33 C34 N5 C38 164.2(3) . . . . ?
C29 C34 N5 C38 -16.1(4) . . . . ?
C30 C29 N6 C39 -142.7(3) . . . . ?
C34 C29 N6 C39 39.8(4) . . . . ?
C38 C39 N6 C29 -54.0(4) . . . . ?
C40 C39 N6 C29 -177.0(3) . . . . ?

_refine_diff_density_max         0.178
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.032

