# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_191220why_0m
_database_code_depnum_ccdc_archive 'CCDC 1988362'
loop_
_audit_author_name
_audit_author_address
'Hongye Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(Cl), C10 H6 O2, C51 H48 N12'
_chemical_formula_sum            'C61 H54 Cl4 N12 O2'
_chemical_formula_weight         1128.96
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4351(5)
_cell_length_b                   15.6984(7)
_cell_length_c                   20.2493(8)
_cell_angle_alpha                78.582(3)
_cell_angle_beta                 79.242(3)
_cell_angle_gamma                88.796(3)
_cell_volume                     3193.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      52.99
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1363 before and 0.0657 after correction. The Ratio of minimum to maximum transmission is 0.6617. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33571
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.068
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      169.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3563
_reflns_number_total             11962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         11962
_refine_ls_number_restraints     514
_refine_ls_R_factor_all          0.3238
_refine_ls_R_factor_gt           0.1619
_refine_ls_restrained_S_all      0.801
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3347
_refine_ls_wR_factor_ref         0.4302
_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
2. Restrained distances
 O2-C7G
 1.4 with sigma of 0.02
 O1-C1G
 1.4 with sigma of 0.02
 C6G-O2 \\sim O2-C8G
 with sigma of 0.02
 C10G-O1 \\sim O1-C2G
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1G \\sim C2G \\sim C3G \\sim C4G \\sim C9G \\sim C10G: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N9
\\sim N10 \\sim N11 \\sim N12 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5
\\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13
\\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37
\\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45
\\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
O1 \\sim O2 \\sim C1G \\sim C7G \\sim C8G \\sim C9G \\sim C10G: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C4G \\sim C9G: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C4G \\sim C5G \\sim C6G \\sim C7G \\sim C8G \\sim C9G \\sim C10G \\sim C1G
\\sim C2G \\sim C3G: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Fixed Sof: Cl2(0.5) Cl4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C19(H19A,H19B), C26(H26A,H26B), C38(H38A,H38B), C39(H39A,H39B),
 C51(H51A,H51B)
5.b Aromatic/amide H refined with riding coordinates:
 C8G(H8G), C6G(H6G), C5G(H5G), C10G(H10G), C2G(H2G), C3G(H3G), N5(H5), N9(H9),
 N11(H11), C2(H2), C4(H4), C6(H6), C8(H8), C9(H9A), C11(H11A), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C23(H23), C25(H25),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50)
5.c Naphthalene refined as free rotating group:
 C8G(C7G,C6G,C5G,C4G,C9G,C10G,C1G,C2G,C3G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.4838(13) 0.4275(12) 0.2881(7) 0.622(11) Uani 1 1 d . . . . .
Cl2 Cl 0.7119(11) 0.2981(7) 0.2387(6) 0.235(4) Uani 0.5 1 d . . P . .
Cl3 Cl 0.8080(10) 0.4503(7) 0.1298(6) 0.444(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7175(11) 0.5802(6) 0.2209(6) 0.232(4) Uani 0.5 1 d . . P . .
Cl5 Cl 0.8451(12) 0.6198(12) 0.0272(7) 0.569(10) Uani 1 1 d . . . . .
O1 O 0.8602(14) 0.2224(8) 0.3365(6) 0.266(6) Uani 1 1 d D U . . .
O2 O 0.9457(13) 0.6791(8) 0.3422(6) 0.345(9) Uani 1 1 d D U . . .
C8G C 0.9145(10) 0.5264(6) 0.3370(5) 0.295(7) Uani 1 1 d D U . . .
H8G H 0.866965 0.541919 0.300790 0.354 Uiso 1 1 calc R . . . .
C7G C 0.9627(11) 0.5906(6) 0.3645(6) 0.311(7) Uani 1 1 d DG U . . .
C6G C 1.0323(11) 0.5679(7) 0.4175(6) 0.318(7) Uani 1 1 d DG U . . .
H6G H 1.065265 0.611820 0.436329 0.382 Uiso 1 1 calc R . . . .
C5G C 1.0538(11) 0.4809(8) 0.4428(5) 0.316(7) Uani 1 1 d G U . . .
H5G H 1.101353 0.465323 0.478991 0.379 Uiso 1 1 calc R . . . .
C4G C 1.0056(8) 0.4166(7) 0.4152(4) 0.296(6) Uani 1 1 d G U . . .
C9G C 0.9360(7) 0.4393(6) 0.3623(4) 0.283(6) Uani 1 1 d G U . . .
C10G C 0.8878(10) 0.3751(7) 0.3347(5) 0.261(6) Uani 1 1 d DG U . . .
H10G H 0.840222 0.390627 0.298547 0.313 Uiso 1 1 calc R . . . .
C1G C 0.9092(11) 0.2881(7) 0.3601(6) 0.255(6) Uani 1 1 d DG U . . .
C2G C 0.9788(11) 0.2653(6) 0.4130(6) 0.263(7) Uani 1 1 d DG U . . .
H2G H 0.993500 0.205826 0.430308 0.316 Uiso 1 1 calc R . . . .
C3G C 1.0270(10) 0.3296(7) 0.4406(5) 0.283(7) Uani 1 1 d G U . . .
H3G H 1.074608 0.314022 0.476748 0.340 Uiso 1 1 calc R . . . .
N1 N 1.0469(9) 0.1312(5) 0.2193(5) 0.113(2) Uani 1 1 d . U . . .
N2 N 0.6065(12) 0.1166(6) 0.4270(6) 0.149(3) Uani 1 1 d . U . . .
N3 N 0.4868(10) 0.1596(5) 0.1338(5) 0.129(3) Uani 1 1 d . U . . .
N4 N 0.3932(7) 0.4684(5) 0.0766(4) 0.103(2) Uani 1 1 d . U . . .
N5 N 0.3488(8) 0.5470(5) 0.0531(4) 0.114(2) Uani 1 1 d . U . . .
H5 H 0.286638 0.552074 0.028685 0.137 Uiso 1 1 calc R . . . .
N6 N 0.4941(9) 0.7703(4) 0.0960(5) 0.112(2) Uani 1 1 d . U . . .
N7 N 1.0587(8) 0.7477(5) 0.1655(4) 0.095(2) Uani 1 1 d . U . . .
N8 N 0.6491(10) 0.7262(5) 0.3876(5) 0.130(3) Uani 1 1 d . U . . .
N9 N 1.2094(8) 0.5029(6) 0.2275(5) 0.117(2) Uani 1 1 d . U . . .
H9 H 1.271399 0.497904 0.252007 0.141 Uiso 1 1 calc R . . . .
N10 N 1.1638(8) 0.4333(5) 0.2126(4) 0.102(2) Uani 1 1 d . U . . .
N11 N 0.6722(10) 0.4773(5) 0.4973(5) 0.143(3) Uani 1 1 d . U . . .
H11 H 0.695483 0.469195 0.537682 0.171 Uiso 1 1 calc R . . . .
N12 N 0.6460(9) 0.4094(5) 0.4705(5) 0.131(3) Uani 1 1 d . U . . .
C1 C 0.8372(12) 0.0533(5) 0.2374(7) 0.116(3) Uani 1 1 d . U . . .
C2 C 0.7547(12) 0.0591(5) 0.1854(7) 0.122(3) Uani 1 1 d . U . . .
H2 H 0.789856 0.060993 0.138324 0.147 Uiso 1 1 calc R . . . .
C3 C 0.6214(15) 0.0617(6) 0.2100(8) 0.133(3) Uani 1 1 d . U . . .
C4 C 0.5657(14) 0.0559(6) 0.2731(8) 0.135(3) Uani 1 1 d . U . . .
H4 H 0.473235 0.055624 0.285331 0.162 Uiso 1 1 calc R . . . .
C5 C 0.6397(15) 0.0501(6) 0.3215(8) 0.131(3) Uani 1 1 d . U . . .
C6 C 0.7772(12) 0.0465(5) 0.3047(6) 0.121(3) Uani 1 1 d . U . . .
H6 H 0.827836 0.039491 0.339812 0.145 Uiso 1 1 calc R . . . .
C7 C 0.9773(10) 0.0495(5) 0.2162(6) 0.117(3) Uani 1 1 d . U . . .
H7A H 0.997160 0.039358 0.168616 0.140 Uiso 1 1 calc R . . . .
H7B H 1.010656 -0.000356 0.246060 0.140 Uiso 1 1 calc R . . . .
C8 C 1.0098(10) 0.2084(6) 0.1858(5) 0.106(3) Uani 1 1 d . U . . .
H8 H 0.944842 0.210025 0.158355 0.128 Uiso 1 1 calc R . . . .
C9 C 1.0648(10) 0.2826(6) 0.1913(5) 0.098(3) Uani 1 1 d . U . . .
H9A H 1.038056 0.335866 0.166638 0.118 Uiso 1 1 calc R . . . .
C10 C 1.1584(10) 0.2855(6) 0.2310(6) 0.101(3) Uani 1 1 d . U . . .
C11 C 1.1900(11) 0.2010(6) 0.2657(6) 0.119(3) Uani 1 1 d . U . . .
H11A H 1.252758 0.195810 0.294696 0.142 Uiso 1 1 calc R . . . .
C12 C 1.1297(12) 0.1266(7) 0.2575(7) 0.125(3) Uani 1 1 d . U . . .
H12 H 1.151563 0.071351 0.281182 0.149 Uiso 1 1 calc R . . . .
C13 C 1.2095(9) 0.3605(5) 0.2407(5) 0.094(2) Uani 1 1 d . U . . .
H13 H 1.276135 0.359221 0.267000 0.113 Uiso 1 1 calc R . . . .
C14 C 1.1592(10) 0.5876(6) 0.2040(5) 0.101(2) Uani 1 1 d . U . . .
C15 C 1.2029(9) 0.6615(6) 0.2239(5) 0.098(2) Uani 1 1 d . U . . .
H15 H 1.269141 0.657621 0.250729 0.118 Uiso 1 1 calc R . . . .
C16 C 1.1474(10) 0.7374(6) 0.2033(5) 0.097(3) Uani 1 1 d . U . . .
H16 H 1.175082 0.787181 0.217378 0.116 Uiso 1 1 calc R . . . .
C17 C 1.0149(9) 0.6787(5) 0.1448(5) 0.091(2) Uani 1 1 d . U . . .
H17 H 0.950995 0.685577 0.116404 0.109 Uiso 1 1 calc R . . . .
C18 C 1.0660(9) 0.5974(6) 0.1663(5) 0.095(2) Uani 1 1 d . U . . .
H18 H 1.033732 0.547903 0.153753 0.114 Uiso 1 1 calc R . . . .
C19 C 1.0065(9) 0.8349(5) 0.1458(5) 0.103(3) Uani 1 1 d . U . . .
H19A H 1.022608 0.852614 0.095236 0.123 Uiso 1 1 calc R . . . .
H19B H 1.051246 0.877440 0.164275 0.123 Uiso 1 1 calc R . . . .
C20 C 0.8597(10) 0.8344(5) 0.1741(6) 0.097(2) Uani 1 1 d . U . . .
C21 C 0.8201(10) 0.8260(5) 0.2449(5) 0.103(3) Uani 1 1 d . U . . .
H21 H 0.881366 0.820369 0.274792 0.124 Uiso 1 1 calc R . . . .
C22 C 0.6824(13) 0.8262(5) 0.2702(6) 0.115(3) Uani 1 1 d . U . . .
C23 C 0.5959(12) 0.8312(5) 0.2249(7) 0.114(3) Uani 1 1 d . U . . .
H23 H 0.504810 0.826813 0.242520 0.137 Uiso 1 1 calc R . . . .
C24 C 0.6387(12) 0.8423(5) 0.1564(7) 0.110(3) Uani 1 1 d . U . . .
C25 C 0.7698(11) 0.8426(5) 0.1315(6) 0.103(3) Uani 1 1 d . U . . .
H25 H 0.799642 0.848660 0.083541 0.123 Uiso 1 1 calc R . . . .
C26 C 0.5457(11) 0.8515(6) 0.1054(6) 0.121(3) Uani 1 1 d . U . . .
H26A H 0.471554 0.887536 0.121023 0.145 Uiso 1 1 calc R . . . .
H26B H 0.592153 0.883210 0.060382 0.145 Uiso 1 1 calc R . . . .
C27 C 0.3966(10) 0.7732(6) 0.0605(6) 0.107(3) Uani 1 1 d . U . . .
H27 H 0.360403 0.827867 0.044905 0.129 Uiso 1 1 calc R . . . .
C28 C 0.3500(10) 0.7034(5) 0.0465(5) 0.108(3) Uani 1 1 d . U . . .
H28 H 0.280240 0.708894 0.021838 0.129 Uiso 1 1 calc R . . . .
C29 C 0.4004(10) 0.6200(6) 0.0672(6) 0.103(3) Uani 1 1 d . U . . .
C30 C 0.4984(10) 0.6180(6) 0.1037(5) 0.102(3) Uani 1 1 d . U . . .
H30 H 0.534876 0.563733 0.120014 0.123 Uiso 1 1 calc R . . . .
C31 C 0.5438(9) 0.6894(5) 0.1170(6) 0.106(3) Uani 1 1 d . U . . .
H31 H 0.613048 0.684838 0.141971 0.128 Uiso 1 1 calc R . . . .
C32 C 0.3420(9) 0.3998(5) 0.0613(5) 0.090(2) Uani 1 1 d . U . . .
H32 H 0.274393 0.405285 0.035281 0.108 Uiso 1 1 calc R . . . .
C33 C 0.3926(10) 0.3196(6) 0.0854(6) 0.102(2) Uani 1 1 d . U . . .
C34 C 0.3396(10) 0.2440(6) 0.0739(6) 0.108(3) Uani 1 1 d . U . . .
H34 H 0.268932 0.247919 0.049949 0.129 Uiso 1 1 calc R . . . .
C35 C 0.3881(11) 0.1652(6) 0.0964(6) 0.121(3) Uani 1 1 d . U . . .
H35 H 0.354597 0.114283 0.086564 0.145 Uiso 1 1 calc R . . . .
C36 C 0.5422(11) 0.2291(6) 0.1405(6) 0.122(3) Uani 1 1 d . U . . .
H36 H 0.618975 0.224171 0.159771 0.147 Uiso 1 1 calc R . . . .
C37 C 0.4943(10) 0.3094(6) 0.1207(6) 0.110(3) Uani 1 1 d . U . . .
H37 H 0.531129 0.358658 0.131358 0.132 Uiso 1 1 calc R . . . .
C38 C 0.5440(13) 0.0671(6) 0.1476(7) 0.143(3) Uani 1 1 d . U . . .
H38A H 0.604143 0.056557 0.106105 0.171 Uiso 1 1 calc R . . . .
H38B H 0.473052 0.022737 0.159818 0.171 Uiso 1 1 calc R . . . .
C39 C 0.5845(13) 0.0385(6) 0.3987(6) 0.150(4) Uani 1 1 d . U . . .
H39A H 0.489601 0.025983 0.406836 0.180 Uiso 1 1 calc R . . . .
H39B H 0.625917 -0.012190 0.423496 0.180 Uiso 1 1 calc R . . . .
C40 C 0.5727(13) 0.1967(6) 0.3956(7) 0.153(4) Uani 1 1 d . U . . .
H40 H 0.536166 0.203499 0.355265 0.183 Uiso 1 1 calc R . . . .
C41 C 0.5924(14) 0.2678(7) 0.4234(8) 0.153(4) Uani 1 1 d . U . . .
H41 H 0.568081 0.323653 0.401945 0.184 Uiso 1 1 calc R . . . .
C42 C 0.6439(14) 0.2607(7) 0.4788(8) 0.143(4) Uani 1 1 d . U . . .
C43 C 0.6759(12) 0.1754(6) 0.5121(7) 0.145(4) Uani 1 1 d . U . . .
H43 H 0.708873 0.166276 0.553538 0.174 Uiso 1 1 calc R . . . .
C44 C 0.6562(14) 0.1072(7) 0.4807(8) 0.146(4) Uani 1 1 d . U . . .
H44 H 0.681094 0.050672 0.500300 0.175 Uiso 1 1 calc R . . . .
C45 C 0.6643(11) 0.3296(6) 0.5045(6) 0.133(3) Uani 1 1 d . U . . .
H45 H 0.691966 0.322097 0.547410 0.159 Uiso 1 1 calc R . . . .
C46 C 0.6615(12) 0.5617(6) 0.4594(7) 0.132(3) Uani 1 1 d . U . . .
C47 C 0.6926(11) 0.6330(6) 0.4866(7) 0.133(3) Uani 1 1 d . U . . .
H47 H 0.719781 0.624101 0.529647 0.159 Uiso 1 1 calc R . . . .
C48 C 0.6830(12) 0.7153(6) 0.4499(7) 0.127(3) Uani 1 1 d . U . . .
H48 H 0.700155 0.764279 0.468107 0.152 Uiso 1 1 calc R . . . .
C49 C 0.6137(12) 0.6586(6) 0.3609(6) 0.141(3) Uani 1 1 d . U . . .
H49 H 0.585147 0.668473 0.318171 0.170 Uiso 1 1 calc R . . . .
C50 C 0.6211(13) 0.5751(6) 0.3985(7) 0.140(4) Uani 1 1 d . U . . .
H50 H 0.597449 0.526805 0.381293 0.168 Uiso 1 1 calc R . . . .
C51 C 0.6339(12) 0.8181(5) 0.3439(6) 0.130(3) Uani 1 1 d . U . . .
H51A H 0.540405 0.833167 0.351111 0.156 Uiso 1 1 calc R . . . .
H51B H 0.681059 0.861046 0.360765 0.156 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
O1 C1G 1.363(13) . ?
O2 C7G 1.391(12) . ?
C8G H8G 0.9500 . ?
C8G C7G 1.3900 . ?
C8G C9G 1.3900 . ?
C7G C6G 1.3900 . ?
C6G H6G 0.9500 . ?
C6G C5G 1.3900 . ?
C5G H5G 0.9500 . ?
C5G C4G 1.3900 . ?
C4G C9G 1.3900 . ?
C4G C3G 1.3900 . ?
C9G C10G 1.3900 . ?
C10G H10G 0.9500 . ?
C10G C1G 1.3900 . ?
C1G C2G 1.3900 . ?
C2G H2G 0.9500 . ?
C2G C3G 1.3900 . ?
C3G H3G 0.9500 . ?
N1 C7 1.505(12) . ?
N1 C8 1.352(11) . ?
N1 C12 1.255(13) . ?
N2 C39 1.492(14) . ?
N2 C40 1.363(14) . ?
N2 C44 1.272(17) . ?
N3 C35 1.379(14) . ?
N3 C36 1.288(11) . ?
N3 C38 1.551(12) . ?
N4 N5 1.338(9) . ?
N4 C32 1.325(10) . ?
N5 H5 0.8800 . ?
N5 C29 1.377(12) . ?
N6 C26 1.453(12) . ?
N6 C27 1.347(12) . ?
N6 C31 1.381(10) . ?
N7 C16 1.295(12) . ?
N7 C17 1.353(11) . ?
N7 C19 1.471(10) . ?
N8 C48 1.351(14) . ?
N8 C49 1.369(14) . ?
N8 C51 1.559(12) . ?
N9 H9 0.8800 . ?
N9 N10 1.309(10) . ?
N9 C14 1.443(12) . ?
N10 C13 1.296(10) . ?
N11 H11 0.8800 . ?
N11 N12 1.344(12) . ?
N11 C46 1.408(13) . ?
N12 C45 1.333(11) . ?
C1 C2 1.469(15) . ?
C1 C6 1.374(14) . ?
C1 C7 1.448(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(16) . ?
C3 C4 1.286(16) . ?
C3 C38 1.611(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.346(17) . ?
C5 C6 1.414(16) . ?
C5 C39 1.537(16) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.343(12) . ?
C9 H9A 0.9500 . ?
C9 C10 1.382(13) . ?
C10 C11 1.437(13) . ?
C10 C13 1.365(13) . ?
C11 H11A 0.9500 . ?
C11 C12 1.390(14) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.412(13) . ?
C14 C18 1.334(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.339(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.394(12) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.532(12) . ?
C20 C21 1.397(13) . ?
C20 C25 1.375(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.433(14) . ?
C22 C23 1.393(15) . ?
C22 C51 1.464(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.353(14) . ?
C24 C25 1.366(13) . ?
C24 C26 1.528(15) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.309(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.416(11) . ?
C29 C30 1.365(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.319(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.388(12) . ?
C33 C34 1.399(12) . ?
C33 C37 1.375(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.352(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.359(12) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.382(16) . ?
C41 H41 0.9500 . ?
C41 C42 1.315(19) . ?
C42 C43 1.437(14) . ?
C42 C45 1.328(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(17) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.409(15) . ?
C46 C50 1.353(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.388(13) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7G C8G H8G 120.0 . . ?
C7G C8G C9G 120.0 . . ?
C9G C8G H8G 120.0 . . ?
C8G C7G O2 123.7(7) . . ?
C6G C7G O2 116.3(7) . . ?
C6G C7G C8G 120.0 . . ?
C7G C6G H6G 120.0 . . ?
C5G C6G C7G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C5G C4G C9G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C9G C4G C3G 120.0 . . ?
C4G C9G C8G 120.0 . . ?
C10G C9G C8G 120.0 . . ?
C10G C9G C4G 120.0 . . ?
C9G C10G H10G 120.0 . . ?
C1G C10G C9G 120.0 . . ?
C1G C10G H10G 120.0 . . ?
O1 C1G C10G 122.3(7) . . ?
O1 C1G C2G 117.6(7) . . ?
C10G C1G C2G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C1G C2G C3G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C8 N1 C7 118.9(10) . . ?
C12 N1 C7 119.0(10) . . ?
C12 N1 C8 121.8(11) . . ?
C40 N2 C39 120.0(13) . . ?
C44 N2 C39 119.2(11) . . ?
C44 N2 C40 120.9(13) . . ?
C35 N3 C38 113.0(9) . . ?
C36 N3 C35 120.2(10) . . ?
C36 N3 C38 124.8(11) . . ?
C32 N4 N5 118.2(9) . . ?
N4 N5 H5 120.0 . . ?
N4 N5 C29 120.0(9) . . ?
C29 N5 H5 120.0 . . ?
C27 N6 C26 118.8(8) . . ?
C27 N6 C31 116.4(9) . . ?
C31 N6 C26 124.6(10) . . ?
C16 N7 C17 120.0(9) . . ?
C16 N7 C19 119.2(9) . . ?
C17 N7 C19 120.7(9) . . ?
C48 N8 C49 123.0(10) . . ?
C48 N8 C51 122.0(9) . . ?
C49 N8 C51 114.7(11) . . ?
N10 N9 H9 119.6 . . ?
N10 N9 C14 120.8(10) . . ?
C14 N9 H9 119.6 . . ?
C13 N10 N9 115.1(9) . . ?
N12 N11 H11 120.8 . . ?
N12 N11 C46 118.4(11) . . ?
C46 N11 H11 120.8 . . ?
C45 N12 N11 118.1(12) . . ?
C6 C1 C2 118.2(12) . . ?
C6 C1 C7 123.0(14) . . ?
C7 C1 C2 118.7(12) . . ?
C1 C2 H2 122.5 . . ?
C3 C2 C1 115.1(13) . . ?
C3 C2 H2 122.5 . . ?
C2 C3 C38 109.4(13) . . ?
C4 C3 C2 126.3(16) . . ?
C4 C3 C38 124.2(15) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(16) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.1(14) . . ?
C4 C5 C39 124.1(15) . . ?
C6 C5 C39 114.5(15) . . ?
C1 C6 C5 119.7(14) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C1 C7 N1 112.8(7) . . ?
C1 C7 H7A 109.0 . . ?
C1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 H8 120.0 . . ?
C9 C8 N1 120.0(11) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9A 118.3 . . ?
C8 C9 C10 123.3(10) . . ?
C10 C9 H9A 118.3 . . ?
C9 C10 C11 112.9(10) . . ?
C13 C10 C9 124.2(9) . . ?
C13 C10 C11 122.7(11) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 C10 120.8(12) . . ?
C12 C11 H11A 119.6 . . ?
N1 C12 C11 121.1(11) . . ?
N1 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N10 C13 C10 117.6(10) . . ?
N10 C13 H13 121.2 . . ?
C10 C13 H13 121.2 . . ?
C15 C14 N9 120.4(11) . . ?
C18 C14 N9 121.1(10) . . ?
C18 C14 C15 118.4(10) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 C14 117.4(11) . . ?
C16 C15 H15 121.3 . . ?
N7 C16 C15 124.5(10) . . ?
N7 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
N7 C17 H17 120.9 . . ?
N7 C17 C18 118.2(10) . . ?
C18 C17 H17 120.9 . . ?
C14 C18 C17 121.4(9) . . ?
C14 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N7 C19 H19A 109.7 . . ?
N7 C19 H19B 109.7 . . ?
N7 C19 C20 109.8(7) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C21 C20 C19 117.4(11) . . ?
C25 C20 C19 121.5(10) . . ?
C25 C20 C21 121.0(10) . . ?
C20 C21 H21 121.7 . . ?
C20 C21 C22 116.5(11) . . ?
C22 C21 H21 121.7 . . ?
C21 C22 C51 119.5(13) . . ?
C23 C22 C21 119.8(11) . . ?
C23 C22 C51 120.6(12) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(12) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.1(13) . . ?
C23 C24 C26 122.5(12) . . ?
C25 C24 C26 118.3(12) . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.8(12) . . ?
C24 C25 H25 119.1 . . ?
N6 C26 C24 115.4(8) . . ?
N6 C26 H26A 108.4 . . ?
N6 C26 H26B 108.4 . . ?
C24 C26 H26A 108.4 . . ?
C24 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
N6 C27 H27 118.8 . . ?
C28 C27 N6 122.4(9) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(11) . . ?
C29 C28 H28 119.1 . . ?
N5 C29 C28 121.2(11) . . ?
C30 C29 N5 123.8(9) . . ?
C30 C29 C28 115.0(10) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(9) . . ?
C31 C30 H30 119.0 . . ?
N6 C31 H31 118.8 . . ?
C30 C31 N6 122.3(11) . . ?
C30 C31 H31 118.8 . . ?
N4 C32 H32 121.8 . . ?
N4 C32 C33 116.4(10) . . ?
C33 C32 H32 121.8 . . ?
C32 C33 C34 119.7(11) . . ?
C37 C33 C32 123.6(9) . . ?
C37 C33 C34 116.8(10) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(11) . . ?
C35 C34 H34 119.7 . . ?
N3 C35 H35 120.3 . . ?
C34 C35 N3 119.4(10) . . ?
C34 C35 H35 120.3 . . ?
N3 C36 H36 119.0 . . ?
N3 C36 C37 122.0(12) . . ?
C37 C36 H36 119.0 . . ?
C33 C37 H37 119.8 . . ?
C36 C37 C33 120.4(10) . . ?
C36 C37 H37 119.8 . . ?
N3 C38 C3 107.4(9) . . ?
N3 C38 H38A 110.2 . . ?
N3 C38 H38B 110.2 . . ?
C3 C38 H38A 110.2 . . ?
C3 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
N2 C39 C5 112.8(9) . . ?
N2 C39 H39A 109.0 . . ?
N2 C39 H39B 109.0 . . ?
C5 C39 H39A 109.0 . . ?
C5 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N2 C40 H40 120.6 . . ?
N2 C40 C41 118.8(14) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(13) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 118.3(14) . . ?
C41 C42 C45 121.6(12) . . ?
C45 C42 C43 120.2(16) . . ?
C42 C43 H43 121.6 . . ?
C44 C43 C42 116.7(14) . . ?
C44 C43 H43 121.6 . . ?
N2 C44 C43 123.2(12) . . ?
N2 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
N12 C45 H45 119.9 . . ?
C42 C45 N12 120.2(14) . . ?
C42 C45 H45 119.9 . . ?
N11 C46 C47 118.5(14) . . ?
C50 C46 N11 121.3(12) . . ?
C50 C46 C47 120.1(11) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.9(13) . . ?
C48 C47 H47 120.6 . . ?
N8 C48 C47 119.5(11) . . ?
N8 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
N8 C49 H49 121.2 . . ?
N8 C49 C50 117.5(13) . . ?
C50 C49 H49 121.2 . . ?
C46 C50 C49 120.8(12) . . ?
C46 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N8 C51 H51A 108.6 . . ?
N8 C51 H51B 108.6 . . ?
C22 C51 N8 114.6(7) . . ?
C22 C51 H51A 108.6 . . ?
C22 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?

_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 0.037 0.000 -0.743 670.5 289.9 ?

_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_191109jty_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1988842'
loop_
_audit_author_name
_audit_author_address
'Hongye Wang'
;Zhejiang University
China
;
_audit_update_record             
;
2020-03-07 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '6(Cl), 4(H2 O), C51 H48 N12'
_chemical_formula_sum            'C51 H56 Cl6 N12 O4'
_chemical_formula_weight         1113.77
_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 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6132(19)
_cell_length_b                   15.730(3)
_cell_length_c                   21.174(4)
_cell_angle_alpha                83.737(6)
_cell_angle_beta                 78.244(7)
_cell_angle_gamma                89.362(5)
_cell_volume                     3440.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3694
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.48
_cell_measurement_theta_min      7.42
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0838 after correction.
The Ratio of minimum to maximum transmission is 0.5155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.1468
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29893
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        52.096
_diffrn_reflns_theta_max         52.096
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_temperature      170.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3717
_reflns_number_total             11269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2506
_refine_ls_R_factor_gt           0.1421
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3164
_refine_ls_wR_factor_ref         0.3924
_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 O(H,H) groups
2. Others
 Fixed Sof: Cl7(0.5)
3.a Free rotating group:
 O1(H1B,H1C), O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C21(H21A,H21B), C25(H25A,H25B), C33(H33A,H33B),
 C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), N10(H10), C1(H1A), C3(H3), C4(H4), C5(H5), C6(H6A), C9(H9),
 C12(H12), C13(H13), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35),
 C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C51(H51)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.421150 1.044920 0.293370 0.242(3) Uani 1 1 d . . . . .
Cl2 Cl 0.238850 0.492340 0.244130 0.1382(11) Uani 1 1 d . . . . .
Cl3 Cl 0.356390 0.574380 0.474420 0.226(2) Uani 1 1 d . . . . .
Cl4 Cl 0.500000 1.500000 0.000000 0.193(3) Uani 1 2 d S T P . .
Cl5 Cl 0.766280 0.999410 0.129170 0.1886(17) Uani 1 1 d . . . . .
Cl6 Cl 0.832540 1.304470 0.033340 0.1811(16) Uani 1 1 d . . . . .
Cl7 Cl 0.259520 1.260570 0.379690 0.168(3) Uani 0.5 1 d . . . . .
O1 O 0.440140 0.853580 0.283510 0.129(2) Uani 1 1 d . . . . .
H1B H 0.521020 0.847370 0.266380 0.193 Uiso 1 1 d G . . . .
H1C H 0.432200 0.908100 0.286850 0.193 Uiso 1 1 d G . . . .
O2 O 0.722060 0.831950 0.223790 0.134(3) Uani 1 1 d . . . . .
H2A H 0.749460 0.784190 0.240770 0.201 Uiso 1 1 d G . . . .
H2B H 0.767520 0.871400 0.234830 0.201 Uiso 1 1 d G . . . .
O3 O 0.713230 1.124950 0.240990 0.139(3) Uani 1 1 d . . . . .
H3A H 0.727630 1.090880 0.210640 0.208 Uiso 1 1 d G . . . .
H3B H 0.634930 1.112610 0.261690 0.208 Uiso 1 1 d G . . . .
O4 O 0.822650 0.868560 0.022800 0.173(3) Uani 1 1 d . . . . .
H4A H 0.872460 0.826690 0.010270 0.259 Uiso 1 1 d G . . . .
H4B H 0.781130 0.849520 0.061480 0.259 Uiso 1 1 d G . . . .
N1 N 0.353900 1.098720 0.060600 0.112(3) Uani 1 1 d . . . . .
H1 H 0.297382 1.105942 0.035353 0.135 Uiso 1 1 calc R . . . .
N2 N 0.401090 1.020520 0.074990 0.0884(19) Uani 1 1 d . . . . .
N3 N 0.483770 0.709050 0.105010 0.094(2) Uani 1 1 d . . . . .
N4 N 1.042590 0.698730 0.151270 0.098(2) Uani 1 1 d . . . . .
N5 N 1.147680 0.993620 0.196610 0.0887(19) Uani 1 1 d . . . . .
N6 N 1.195680 1.056270 0.220530 0.102(2) Uani 1 1 d . . . . .
H6 H 1.261659 1.047865 0.239689 0.122 Uiso 1 1 calc R . . . .
N7 N 1.026540 1.294470 0.211680 0.094(2) Uani 1 1 d . . . . .
N8 N 0.472490 1.309880 0.135530 0.091(2) Uani 1 1 d . . . . .
N9 N 0.591170 1.231350 0.416210 0.095(2) Uani 1 1 d . . . . .
N10 N 0.680850 0.985610 0.487890 0.097(2) Uani 1 1 d . . . . .
H10 H 0.712120 0.976957 0.523460 0.116 Uiso 1 1 calc R . . . .
N11 N 0.655710 0.918970 0.453700 0.091(2) Uani 1 1 d . . . . .
N12 N 0.657330 0.633580 0.376450 0.097(2) Uani 1 1 d . . . . .
C1 C 0.359450 0.954720 0.050810 0.090(2) Uani 1 1 d . . . . .
H1A H 0.300650 0.960862 0.022305 0.108 Uiso 1 1 calc R . . . .
C2 C 0.410150 0.872360 0.071000 0.094(3) Uani 1 1 d . . . . .
C3 C 0.494280 0.859780 0.110100 0.087(2) Uani 1 1 d . . . . .
H3 H 0.530608 0.906696 0.125146 0.105 Uiso 1 1 calc R . . . .
C4 C 0.525770 0.780030 0.127370 0.103(3) Uani 1 1 d . . . . .
H4 H 0.581389 0.771454 0.157370 0.124 Uiso 1 1 calc R . . . .
C5 C 0.398190 0.724520 0.063450 0.106(3) Uani 1 1 d . . . . .
H5 H 0.366103 0.676608 0.047678 0.127 Uiso 1 1 calc R . . . .
C6 C 0.358210 0.801180 0.044280 0.094(3) Uani 1 1 d . . . . .
H6A H 0.300289 0.809539 0.015416 0.113 Uiso 1 1 calc R . . . .
C7 C 0.518130 0.618900 0.129280 0.143(5) Uani 1 1 d . . . . .
H7A H 0.441136 0.592715 0.159296 0.171 Uiso 1 1 calc R . . . .
H7B H 0.536965 0.585241 0.091646 0.171 Uiso 1 1 calc R . . . .
C8 C 0.626120 0.609680 0.162380 0.113(3) Uani 1 1 d . . . . .
C9 C 0.754430 0.618060 0.135570 0.099(3) Uani 1 1 d . . . . .
H9 H 0.777964 0.627573 0.089593 0.119 Uiso 1 1 calc R . . . .
C10 C 0.849480 0.614040 0.168360 0.107(3) Uani 1 1 d . . . . .
C11 C 0.987410 0.621460 0.134020 0.110(3) Uani 1 1 d . . . . .
H11A H 1.035186 0.570421 0.147265 0.132 Uiso 1 1 calc R . . . .
H11B H 0.993559 0.625417 0.086504 0.132 Uiso 1 1 calc R . . . .
C12 C 1.006330 0.776060 0.128110 0.104(3) Uani 1 1 d . . . . .
H12 H 0.949275 0.782058 0.098714 0.125 Uiso 1 1 calc R . . . .
C13 C 1.058080 0.849950 0.149940 0.093(3) Uani 1 1 d . . . . .
H13 H 1.028391 0.905146 0.137286 0.111 Uiso 1 1 calc R . . . .
C14 C 1.146980 0.843160 0.187620 0.087(2) Uani 1 1 d . . . . .
C15 C 1.194460 0.916520 0.208140 0.103(3) Uani 1 1 d . . . . .
H15 H 1.262681 0.910345 0.231134 0.124 Uiso 1 1 calc R . . . .
C16 C 1.139630 1.136890 0.214920 0.095(3) Uani 1 1 d . . . . .
C17 C 1.176400 1.203230 0.246270 0.094(3) Uani 1 1 d . . . . .
H17 H 1.243142 1.194587 0.270067 0.113 Uiso 1 1 calc R . . . .
C18 C 1.117280 1.279960 0.242910 0.093(3) Uani 1 1 d . . . . .
H18 H 1.144048 1.324364 0.264416 0.111 Uiso 1 1 calc R . . . .
C19 C 0.980770 1.235510 0.175920 0.105(3) Uani 1 1 d . . . . .
H19 H 0.914112 1.247548 0.152472 0.125 Uiso 1 1 calc R . . . .
C20 C 1.046900 1.154110 0.178870 0.095(3) Uani 1 1 d . . . . .
H20 H 1.024870 1.111009 0.154766 0.113 Uiso 1 1 calc R . . . .
C21 C 0.956130 1.378650 0.209100 0.101(3) Uani 1 1 d . . . . .
H21A H 0.975725 1.406501 0.163915 0.121 Uiso 1 1 calc R . . . .
H21B H 0.989605 1.416473 0.236476 0.121 Uiso 1 1 calc R . . . .
C22 C 0.810040 1.370790 0.231670 0.090(3) Uani 1 1 d . . . . .
C23 C 0.732450 1.381360 0.188300 0.103(3) Uani 1 1 d . . . . .
H23 H 0.769036 1.394917 0.143534 0.123 Uiso 1 1 calc R . . . .
C24 C 0.600060 1.372690 0.208230 0.105(3) Uani 1 1 d . . . . .
C25 C 0.518100 1.388450 0.158620 0.104(3) Uani 1 1 d . . . . .
H25A H 0.567572 1.424589 0.120653 0.124 Uiso 1 1 calc R . . . .
H25B H 0.441914 1.421306 0.177115 0.124 Uiso 1 1 calc R . . . .
C26 C 0.533440 1.231920 0.146890 0.095(3) Uani 1 1 d . . . . .
H26 H 0.599553 1.226511 0.171260 0.114 Uiso 1 1 calc R . . . .
C27 C 0.491100 1.161980 0.120110 0.093(3) Uani 1 1 d . . . . .
H27 H 0.531878 1.108518 0.126263 0.111 Uiso 1 1 calc R . . . .
C28 C 0.396420 1.166490 0.086380 0.085(2) Uani 1 1 d . . . . .
C29 C 0.340400 1.247570 0.076300 0.101(3) Uani 1 1 d . . . . .
H29 H 0.274263 1.254356 0.051995 0.122 Uiso 1 1 calc R . . . .
C30 C 0.381870 1.317020 0.101820 0.107(3) Uani 1 1 d . . . . .
H30 H 0.343548 1.371143 0.094658 0.128 Uiso 1 1 calc R . . . .
C31 C 0.544560 1.351580 0.274440 0.104(3) Uani 1 1 d . . . . .
H31 H 0.453924 1.345840 0.288753 0.125 Uiso 1 1 calc R . . . .
C32 C 0.625990 1.339480 0.317920 0.109(3) Uani 1 1 d . . . . .
C33 C 0.562080 1.319520 0.390810 0.107(3) Uani 1 1 d . . . . .
H33A H 0.593835 1.360978 0.416094 0.128 Uiso 1 1 calc R . . . .
H33B H 0.467715 1.326044 0.396257 0.128 Uiso 1 1 calc R . . . .
C34 C 0.657280 1.218060 0.466460 0.101(3) Uani 1 1 d . . . . .
H34 H 0.684716 1.266246 0.483761 0.121 Uiso 1 1 calc R . . . .
C35 C 0.684440 1.137690 0.492060 0.089(2) Uani 1 1 d . . . . .
H35 H 0.723098 1.129087 0.528934 0.107 Uiso 1 1 calc R . . . .
C36 C 0.652250 1.068300 0.461040 0.089(3) Uani 1 1 d . . . . .
C37 C 0.696200 0.845240 0.476690 0.089(2) Uani 1 1 d . . . . .
H37 H 0.736278 0.840517 0.513135 0.107 Uiso 1 1 calc R . . . .
C38 C 0.677330 0.770770 0.444150 0.089(2) Uani 1 1 d . . . . .
C39 C 0.608470 0.777310 0.395570 0.099(3) Uani 1 1 d . . . . .
H39 H 0.567195 0.829195 0.384767 0.119 Uiso 1 1 calc R . . . .
C40 C 0.600280 0.706960 0.362630 0.101(3) Uani 1 1 d . . . . .
H40 H 0.552412 0.711217 0.329100 0.122 Uiso 1 1 calc R . . . .
C41 C 0.720700 0.626340 0.420120 0.116(4) Uani 1 1 d . . . . .
H41 H 0.764044 0.574273 0.427882 0.140 Uiso 1 1 calc R . . . .
C42 C 0.730580 0.695650 0.459980 0.125(4) Uani 1 1 d . . . . .
H42 H 0.772961 0.687723 0.495580 0.150 Uiso 1 1 calc R . . . .
C43 C 0.653280 0.558190 0.341980 0.124(4) Uani 1 1 d . . . . .
H43A H 0.566623 0.531389 0.355275 0.149 Uiso 1 1 calc R . . . .
H43B H 0.716366 0.515979 0.354255 0.149 Uiso 1 1 calc R . . . .
C44 C 0.684110 0.581270 0.267440 0.114(4) Uani 1 1 d . . . . .
C45 C 0.590480 0.590280 0.232770 0.106(3) Uani 1 1 d . . . . .
H45 H 0.502546 0.584091 0.253852 0.127 Uiso 1 1 calc R . . . .
C46 C 0.812520 0.590050 0.236060 0.094(3) Uani 1 1 d . . . . .
H46 H 0.877505 0.579639 0.260784 0.113 Uiso 1 1 calc R . . . .
C47 C 0.584170 1.082270 0.411510 0.088(2) Uani 1 1 d . . . . .
H47 H 0.555022 1.035324 0.393436 0.105 Uiso 1 1 calc R . . . .
C48 C 0.559720 1.163360 0.389220 0.093(3) Uani 1 1 d . . . . .
H48 H 0.518800 1.172532 0.353150 0.112 Uiso 1 1 calc R . . . .
C49 C 0.760700 1.346700 0.297940 0.095(3) Uani 1 1 d . . . . .
H49 H 0.815885 1.335757 0.327966 0.114 Uiso 1 1 calc R . . . .
C50 C 1.188360 0.763190 0.208130 0.113(3) Uani 1 1 d . . . . .
H50 H 1.251176 0.755920 0.234400 0.135 Uiso 1 1 calc R . . . .
C51 C 1.129310 0.689910 0.186850 0.105(3) Uani 1 1 d . . . . .
H51 H 1.155678 0.633858 0.199652 0.126 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
O1 H1B 0.8700 . ?
O1 H1C 0.8700 . ?
O2 H2A 0.8701 . ?
O2 H2B 0.8699 . ?
O3 H3A 0.8700 . ?
O3 H3B 0.8700 . ?
O4 H4A 0.8700 . ?
O4 H4B 0.8701 . ?
N1 H1 0.8800 . ?
N1 N2 1.3504 . ?
N1 C28 1.3697 . ?
N2 C1 1.3217 . ?
N3 C4 1.3718 . ?
N3 C5 1.3902 . ?
N3 C7 1.5212 . ?
N4 C11 1.4675 . ?
N4 C12 1.3434 . ?
N4 C51 1.3003 . ?
N5 N6 1.3086 . ?
N5 C15 1.3223 . ?
N6 H6 0.8800 . ?
N6 C16 1.3984 . ?
N7 C18 1.2800 . ?
N7 C19 1.4081 . ?
N7 C21 1.5145 . ?
N8 C25 1.4975 . ?
N8 C26 1.4006 . ?
N8 C30 1.3065 . ?
N9 C33 1.4844 . ?
N9 C34 1.3858 . ?
N9 C48 1.3420 . ?
N10 H10 0.8800 . ?
N10 N11 1.3945 . ?
N10 C36 1.4169 . ?
N11 C37 1.3106 . ?
N12 C40 1.3295 . ?
N12 C41 1.2446 . ?
N12 C43 1.4642 . ?
C1 H1A 0.9500 . ?
C1 C2 1.4519 . ?
C2 C3 1.3354 . ?
C2 C6 1.4686 . ?
C3 H3 0.9500 . ?
C3 C4 1.3265 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.3232 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.4585 . ?
C8 C9 1.3663 . ?
C8 C45 1.4599 . ?
C9 H9 0.9500 . ?
C9 C10 1.3335 . ?
C10 C11 1.4956 . ?
C10 C46 1.4168 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.4496 . ?
C13 H13 0.9500 . ?
C13 C14 1.3506 . ?
C14 C15 1.4092 . ?
C14 C50 1.3821 . ?
C15 H15 0.9500 . ?
C16 C17 1.3956 . ?
C16 C20 1.3710 . ?
C17 H17 0.9500 . ?
C17 C18 1.3558 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.4548 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5288 . ?
C22 C23 1.3494 . ?
C22 C49 1.4056 . ?
C23 H23 0.9500 . ?
C23 C24 1.3860 . ?
C24 C25 1.4941 . ?
C24 C31 1.4103 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.4088 . ?
C27 H27 0.9500 . ?
C27 C28 1.3434 . ?
C28 C29 1.4146 . ?
C29 H29 0.9500 . ?
C29 C30 1.3841 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.3831 . ?
C32 C33 1.5534 . ?
C32 C49 1.4080 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3716 . ?
C35 H35 0.9500 . ?
C35 C36 1.4127 . ?
C36 C47 1.3875 . ?
C37 H37 0.9500 . ?
C37 C38 1.4576 . ?
C38 C39 1.3727 . ?
C38 C42 1.3431 . ?
C39 H39 0.9500 . ?
C39 C40 1.3834 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.4668 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.5483 . ?
C44 C45 1.3483 . ?
C44 C46 1.3904 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.3522 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.4728 . ?
C51 H51 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
H1B O1 H1C 104.5 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 104.5 . . ?
H4A O4 H4B 104.5 . . ?
N2 N1 H1 120.9 . . ?
N2 N1 C28 118.2 . . ?
C28 N1 H1 120.9 . . ?
C1 N2 N1 118.5 . . ?
C4 N3 C5 115.5 . . ?
C4 N3 C7 122.1 . . ?
C5 N3 C7 122.1 . . ?
C12 N4 C11 119.6 . . ?
C51 N4 C11 118.5 . . ?
C51 N4 C12 121.9 . . ?
N6 N5 C15 117.0 . . ?
N5 N6 H6 120.8 . . ?
N5 N6 C16 118.4 . . ?
C16 N6 H6 120.8 . . ?
C18 N7 C19 124.8 . . ?
C18 N7 C21 123.0 . . ?
C19 N7 C21 112.2 . . ?
C26 N8 C25 119.3 . . ?
C30 N8 C25 118.9 . . ?
C30 N8 C26 121.7 . . ?
C34 N9 C33 120.3 . . ?
C48 N9 C33 121.0 . . ?
C48 N9 C34 118.6 . . ?
N11 N10 H10 122.5 . . ?
N11 N10 C36 114.9 . . ?
C36 N10 H10 122.5 . . ?
C37 N11 N10 112.3 . . ?
C40 N12 C43 123.8 . . ?
C41 N12 C40 120.3 . . ?
C41 N12 C43 115.9 . . ?
N2 C1 H1A 122.5 . . ?
N2 C1 C2 115.1 . . ?
C2 C1 H1A 122.5 . . ?
C1 C2 C6 112.9 . . ?
C3 C2 C1 125.2 . . ?
C3 C2 C6 121.8 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2 . . ?
C4 C3 H3 120.9 . . ?
N3 C4 H4 117.7 . . ?
C3 C4 N3 124.7 . . ?
C3 C4 H4 117.7 . . ?
N3 C5 H5 117.6 . . ?
C6 C5 N3 124.7 . . ?
C6 C5 H5 117.6 . . ?
C2 C6 H6A 122.5 . . ?
C5 C6 C2 114.9 . . ?
C5 C6 H6A 122.5 . . ?
N3 C7 H7A 108.0 . . ?
N3 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 N3 117.4 . . ?
C8 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C7 C8 C45 115.0 . . ?
C9 C8 C7 127.9 . . ?
C9 C8 C45 117.1 . . ?
C8 C9 H9 117.2 . . ?
C10 C9 C8 125.6 . . ?
C10 C9 H9 117.2 . . ?
C9 C10 C11 121.3 . . ?
C9 C10 C46 115.7 . . ?
C46 C10 C11 122.3 . . ?
N4 C11 C10 108.2 . . ?
N4 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N4 C12 H12 121.5 . . ?
N4 C12 C13 117.1 . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C15 120.7 . . ?
C13 C14 C50 119.6 . . ?
C50 C14 C15 119.7 . . ?
N5 C15 C14 122.5 . . ?
N5 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 N6 120.8 . . ?
C20 C16 N6 121.8 . . ?
C20 C16 C17 117.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3 . . ?
C18 C17 H17 119.9 . . ?
N7 C18 C17 122.1 . . ?
N7 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
N7 C19 H19 123.7 . . ?
N7 C19 C20 112.5 . . ?
C20 C19 H19 123.7 . . ?
C16 C20 C19 122.9 . . ?
C16 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N7 C21 H21A 108.6 . . ?
N7 C21 H21B 108.6 . . ?
N7 C21 C22 114.5 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C23 C22 C21 120.5 . . ?
C23 C22 C49 121.5 . . ?
C49 C22 C21 117.8 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 118.7 . . ?
C23 C24 C31 120.2 . . ?
C31 C24 C25 121.1 . . ?
N8 C25 H25A 108.4 . . ?
N8 C25 H25B 108.4 . . ?
C24 C25 N8 115.3 . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
N8 C26 H26 121.9 . . ?
N8 C26 C27 116.2 . . ?
C27 C26 H26 121.9 . . ?
C26 C27 H27 118.1 . . ?
C28 C27 C26 123.8 . . ?
C28 C27 H27 118.1 . . ?
N1 C28 C29 119.0 . . ?
C27 C28 N1 124.2 . . ?
C27 C28 C29 116.7 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1 . . ?
C30 C29 H29 120.0 . . ?
N8 C30 C29 121.5 . . ?
N8 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C24 C31 H31 121.0 . . ?
C32 C31 C24 118.0 . . ?
C32 C31 H31 121.0 . . ?
C31 C32 C33 117.0 . . ?
C31 C32 C49 122.2 . . ?
C49 C32 C33 120.9 . . ?
N9 C33 C32 111.3 . . ?
N9 C33 H33A 109.4 . . ?
N9 C33 H33B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N9 C34 H34 118.9 . . ?
C35 C34 N9 122.2 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.9 . . ?
C36 C35 H35 121.6 . . ?
C35 C36 N10 116.4 . . ?
C47 C36 N10 123.2 . . ?
C47 C36 C35 120.1 . . ?
N11 C37 H37 121.3 . . ?
N11 C37 C38 117.4 . . ?
C38 C37 H37 121.3 . . ?
C39 C38 C37 120.4 . . ?
C42 C38 C37 120.3 . . ?
C42 C38 C39 119.3 . . ?
C38 C39 H39 120.6 . . ?
C38 C39 C40 118.8 . . ?
C40 C39 H39 120.6 . . ?
N12 C40 C39 122.0 . . ?
N12 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
N12 C41 H41 119.0 . . ?
N12 C41 C42 122.1 . . ?
C42 C41 H41 119.0 . . ?
C38 C42 C41 117.4 . . ?
C38 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
N12 C43 H43A 109.2 . . ?
N12 C43 H43B 109.2 . . ?
N12 C43 C44 111.8 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C45 C44 C43 121.8 . . ?
C45 C44 C46 120.0 . . ?
C46 C44 C43 118.2 . . ?
C8 C45 H45 120.5 . . ?
C44 C45 C8 119.1 . . ?
C44 C45 H45 120.5 . . ?
C10 C46 H46 119.0 . . ?
C44 C46 C10 122.1 . . ?
C44 C46 H46 119.0 . . ?
C36 C47 H47 120.3 . . ?
C48 C47 C36 119.3 . . ?
C48 C47 H47 120.3 . . ?
N9 C48 C47 122.4 . . ?
N9 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C22 C49 C32 117.2 . . ?
C22 C49 H49 121.4 . . ?
C32 C49 H49 121.4 . . ?
C14 C50 H50 122.0 . . ?
C14 C50 C51 116.0 . . ?
C51 C50 H50 122.0 . . ?
N4 C51 C50 122.7 . . ?
N4 C51 H51 118.6 . . ?
C50 C51 H51 118.6 . . ?

_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 0.000 0.000 0.000 43.5 16.6 ?
2 0.000 -0.934 0.500 713.2 200.0 ?
3 0.000 0.500 0.000 138.3 38.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
