# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l
_database_code_depnum_ccdc_archive 'CCDC 1885240'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;University of Calgary
Canada
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[K(crypt)][Ni(TAPPy)2]'
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C24 H20 N10 Ni), 0.5(C18 H36 K N2 O6), 0.25(C6)'
_chemical_formula_sum            'C22.50 H28 K0.50 N6 Ni0.50 O3'
_chemical_formula_weight         479.41
_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'
K K 0.2009 0.2494 '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'
Ni Ni 0.3393 1.1124 '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      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                   12.9939(11)
_cell_length_b                   13.5751(15)
_cell_length_c                   14.0727(15)
_cell_angle_alpha                78.667(5)
_cell_angle_beta                 85.315(5)
_cell_angle_gamma                77.907(5)
_cell_volume                     2377.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.4585
_cell_measurement_theta_min      2.7455
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0684 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.8420.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1010
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF:Hexanes'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.123
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5720
_reflns_number_total             8346
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.072
_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)+(0.0257P)²+3.8954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1227
_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. Others
 Sof(C1SB)=1-FVAR(1)
 Sof(C1SA)=FVAR(1)
3.a Riding coordinates:
 C35(H35A,H35B)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C40(H40A,H40B), C26(H26A,H26B), C32(H32A,H32B), C31(H31A,
 H31B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C38(H38A,H38B),
 C42(H42A,H42B), C33(H33A,H33B), C29(H29A,H29B), C34(H34A,H34B), C36(H36A,H36B),
  C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N9(H9A), C1(H1), N7(H7), C4(H4A), C2(H2A), C9(H9), C10(H10),
 C3(H3), C11(H11), C21(H21), C24(H24), C12(H12), C13(H13), C22(H22), C23(H23),
 C16(H16), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ni1 Ni 0.5000 0.5000 1.0000 0.03026(19) Uani 1 2 d S T P . .
Ni2 Ni 1.0000 1.0000 0.5000 0.02739(18) Uani 1 2 d S T P . .
K1 K 0.59139(7) 0.71423(7) 0.45003(6) 0.0342(2) Uani 1 1 d . . . . .
O6 O 0.7199(2) 0.7960(2) 0.29735(19) 0.0420(7) Uani 1 1 d . . . . .
O1 O 0.6351(2) 0.5613(2) 0.6211(2) 0.0459(8) Uani 1 1 d . . . . .
O3 O 0.4078(2) 0.8403(2) 0.5132(2) 0.0480(8) Uani 1 1 d . . . . .
N11 N 0.5809(3) 0.7746(3) 0.6469(2) 0.0391(8) Uani 1 1 d . . . . .
O5 O 0.7354(2) 0.8235(2) 0.49188(19) 0.0370(7) Uani 1 1 d . . . . .
N2 N 0.4069(2) 0.6163(2) 0.9467(2) 0.0354(8) Uani 1 1 d . . . . .
H2 H 0.4326 0.6727 0.9320 0.042 Uiso 1 1 calc R . . . .
N1 N 0.3029(2) 0.8062(2) 0.8664(2) 0.0326(8) Uani 1 1 d . . . . .
N3 N 0.2478(2) 0.5548(2) 0.9508(2) 0.0271(7) Uani 1 1 d . . . . .
N5 N 0.2633(3) 0.2918(3) 1.0670(2) 0.0385(8) Uani 1 1 d . . . . .
N4 N 0.3914(2) 0.4289(2) 1.0214(2) 0.0345(8) Uani 1 1 d . . . . .
H4 H 0.4080 0.3651 1.0524 0.041 Uiso 1 1 calc R . . . .
N9 N 1.0451(2) 0.9517(2) 0.3871(2) 0.0302(7) Uani 1 1 d . . . . .
H9A H 1.0589 0.9982 0.3373 0.036 Uiso 1 1 calc R . . . .
O4 O 0.4047(2) 0.7603(3) 0.3443(2) 0.0557(9) Uani 1 1 d . . . . .
N10 N 1.0979(3) 0.9275(3) 0.2030(2) 0.0412(9) Uani 1 1 d . . . . .
C5 C 0.2536(3) 0.7272(3) 0.8743(2) 0.0271(8) Uani 1 1 d . . . . .
C1 C 0.2513(3) 0.8981(3) 0.8240(3) 0.0355(10) Uani 1 1 d . . . . .
H1 H 0.2846 0.9549 0.8195 0.043 Uiso 1 1 calc R . . . .
O2 O 0.6769(3) 0.5153(2) 0.4303(3) 0.0711(11) Uani 1 1 d . . . . .
N7 N 0.9943(2) 0.8682(2) 0.5618(2) 0.0331(8) Uani 1 1 d . . . . .
H7 H 0.9731 0.8615 0.6233 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3071(3) 0.6265(3) 0.9275(2) 0.0261(8) Uani 1 1 d . . . . .
N8 N 1.0494(2) 0.7732(2) 0.4344(2) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.1556(3) 0.7385(3) 0.8366(3) 0.0427(11) Uani 1 1 d . . . . .
H4A H 0.1234 0.6809 0.8412 0.051 Uiso 1 1 calc R . . . .
N6 N 0.9646(3) 0.6924(3) 0.6835(3) 0.0485(10) Uani 1 1 d . . . . .
C7 C 0.2920(3) 0.4602(3) 0.9966(2) 0.0275(8) Uani 1 1 d . . . . .
C2 C 0.1538(3) 0.9161(3) 0.7865(3) 0.0455(11) Uani 1 1 d . . . . .
H2A H 0.1207 0.9832 0.7573 0.055 Uiso 1 1 calc R . . . .
C9 C 0.1206(3) 0.4082(3) 0.9819(3) 0.0387(10) Uani 1 1 d . . . . .
H9 H 0.0931 0.4747 0.9470 0.046 Uiso 1 1 calc R . . . .
C8 C 0.2217(3) 0.3850(3) 1.0164(3) 0.0293(9) Uani 1 1 d . . . . .
C25 C 0.5774(4) 0.6839(4) 0.7236(3) 0.0577(13) Uani 1 1 d . . . . .
H25A H 0.5061 0.6678 0.7276 0.069 Uiso 1 1 calc R . . . .
H25B H 0.5895 0.7005 0.7866 0.069 Uiso 1 1 calc R . . . .
C10 C 0.0609(3) 0.3338(3) 0.9990(3) 0.0495(12) Uani 1 1 d . . . . .
H10 H -0.0089 0.3486 0.9773 0.059 Uiso 1 1 calc R . . . .
C3 C 0.1053(3) 0.8345(3) 0.7925(4) 0.0548(13) Uani 1 1 d . . . . .
H3 H 0.0380 0.8440 0.7665 0.066 Uiso 1 1 calc R . . . .
C40 C 0.8109(3) 0.8146(3) 0.3339(3) 0.0417(11) Uani 1 1 d . . . . .
H40A H 0.8526 0.8490 0.2804 0.050 Uiso 1 1 calc R . . . .
H40B H 0.8554 0.7489 0.3634 0.050 Uiso 1 1 calc R . . . .
C11 C 0.1031(3) 0.2376(4) 1.0477(4) 0.0523(12) Uani 1 1 d . . . . .
H11 H 0.0644 0.1840 1.0582 0.063 Uiso 1 1 calc R . . . .
C20 C 1.0890(3) 0.8420(3) 0.2682(3) 0.0296(9) Uani 1 1 d . . . . .
C17 C 1.0081(3) 0.6851(3) 0.5939(3) 0.0356(10) Uani 1 1 d . . . . .
C19 C 1.0597(3) 0.8581(3) 0.3702(3) 0.0271(8) Uani 1 1 d . . . . .
C26 C 0.6561(4) 0.5918(4) 0.7072(4) 0.0630(15) Uani 1 1 d . . . . .
H26A H 0.7277 0.6073 0.7016 0.076 Uiso 1 1 calc R . . . .
H26B H 0.6533 0.5352 0.7631 0.076 Uiso 1 1 calc R . . . .
N12 N 0.5957(4) 0.6553(4) 0.2545(3) 0.0681(13) Uani 1 1 d . . . . .
C32 C 0.3918(3) 0.8300(4) 0.6155(4) 0.0539(13) Uani 1 1 d . . . . .
H32A H 0.3826 0.7595 0.6441 0.065 Uiso 1 1 calc R . . . .
H32B H 0.3274 0.8785 0.6315 0.065 Uiso 1 1 calc R . . . .
C31 C 0.4853(4) 0.8523(4) 0.6559(3) 0.0518(12) Uani 1 1 d . . . . .
H31A H 0.4981 0.9200 0.6215 0.062 Uiso 1 1 calc R . . . .
H31B H 0.4700 0.8564 0.7253 0.062 Uiso 1 1 calc R . . . .
C37 C 0.6738(4) 0.8170(4) 0.6567(3) 0.0484(12) Uani 1 1 d . . . . .
H37A H 0.7336 0.7598 0.6761 0.058 Uiso 1 1 calc R . . . .
H37B H 0.6588 0.8577 0.7092 0.058 Uiso 1 1 calc R . . . .
C21 C 1.1074(3) 0.7457(3) 0.2442(3) 0.0362(10) Uani 1 1 d . . . . .
H21 H 1.1000 0.6871 0.2918 0.043 Uiso 1 1 calc R . . . .
C24 C 1.1236(4) 0.9160(4) 0.1122(3) 0.0558(13) Uani 1 1 d . . . . .
H24 H 1.1284 0.9756 0.0650 0.067 Uiso 1 1 calc R . . . .
C12 C 0.2034(3) 0.2213(3) 1.0810(3) 0.0471(11) Uani 1 1 d . . . . .
H12 H 0.2316 0.1552 1.1164 0.056 Uiso 1 1 calc R . . . .
C13 C 0.9570(4) 0.6039(4) 0.7456(3) 0.0482(12) Uani 1 1 d . . . . .
H13 H 0.9248 0.6078 0.8082 0.058 Uiso 1 1 calc R . . . .
C39 C 0.7780(3) 0.8811(3) 0.4083(3) 0.0386(10) Uani 1 1 d . . . . .
H39A H 0.8396 0.9053 0.4256 0.046 Uiso 1 1 calc R . . . .
H39B H 0.7245 0.9417 0.3820 0.046 Uiso 1 1 calc R . . . .
C41 C 0.7434(4) 0.7489(4) 0.2153(3) 0.0563(14) Uani 1 1 d . . . . .
H41A H 0.7948 0.6837 0.2315 0.068 Uiso 1 1 calc R . . . .
H41B H 0.7750 0.7943 0.1622 0.068 Uiso 1 1 calc R . . . .
C18 C 1.0175(3) 0.7834(3) 0.5272(3) 0.0306(9) Uani 1 1 d . . . . .
C22 C 1.1368(3) 0.7367(4) 0.1495(3) 0.0482(12) Uani 1 1 d . . . . .
H22 H 1.1520 0.6713 0.1311 0.058 Uiso 1 1 calc R . . . .
C23 C 1.1439(4) 0.8233(4) 0.0820(3) 0.0601(14) Uani 1 1 d . . . . .
H23 H 1.1625 0.8193 0.0160 0.072 Uiso 1 1 calc R . . . .
C38 C 0.7056(3) 0.8837(3) 0.5657(3) 0.0406(10) Uani 1 1 d . . . . .
H38A H 0.6460 0.9405 0.5445 0.049 Uiso 1 1 calc R . . . .
H38B H 0.7654 0.9136 0.5779 0.049 Uiso 1 1 calc R . . . .
C16 C 1.0429(5) 0.5941(4) 0.5679(4) 0.091(2) Uani 1 1 d . . . . .
H16 H 1.0742 0.5902 0.5050 0.109 Uiso 1 1 calc R . . . .
C14 C 0.9932(4) 0.5102(4) 0.7222(4) 0.0616(14) Uani 1 1 d . . . . .
H14 H 0.9902 0.4495 0.7684 0.074 Uiso 1 1 calc R . . . .
C42 C 0.6434(4) 0.7289(4) 0.1834(3) 0.0699(17) Uani 1 1 d . . . . .
H42A H 0.5919 0.7945 0.1704 0.084 Uiso 1 1 calc R . . . .
H42B H 0.6585 0.7026 0.1219 0.084 Uiso 1 1 calc R . . . .
C33 C 0.3133(3) 0.8435(4) 0.4676(4) 0.0570(14) Uani 1 1 d . . . . .
H33A H 0.2591 0.9027 0.4813 0.068 Uiso 1 1 calc R . . . .
H33B H 0.2861 0.7801 0.4929 0.068 Uiso 1 1 calc R . . . .
C29 C 0.6455(5) 0.4785(4) 0.3503(5) 0.094(2) Uani 1 1 d . . . . .
H29A H 0.5707 0.4719 0.3605 0.113 Uiso 1 1 calc R . . . .
H29B H 0.6888 0.4101 0.3462 0.113 Uiso 1 1 calc R . . . .
C34 C 0.3363(4) 0.8531(4) 0.3632(5) 0.0675(17) Uani 1 1 d . . . . .
H34A H 0.2700 0.8648 0.3289 0.081 Uiso 1 1 calc R . . . .
H34B H 0.3709 0.9122 0.3393 0.081 Uiso 1 1 calc R . . . .
C36 C 0.4848(5) 0.6601(6) 0.2300(4) 0.093(2) Uani 1 1 d . . . . .
H36A H 0.4840 0.6543 0.1610 0.111 Uiso 1 1 calc R . . . .
H36B H 0.4594 0.6005 0.2697 0.111 Uiso 1 1 calc R . . . .
C27 C 0.7147(4) 0.4803(4) 0.5985(5) 0.0753(19) Uani 1 1 d . . . . .
H27A H 0.7268 0.4248 0.6560 0.090 Uiso 1 1 calc R . . . .
H27B H 0.7813 0.5052 0.5802 0.090 Uiso 1 1 calc R . . . .
C28 C 0.6828(5) 0.4399(4) 0.5163(5) 0.083(2) Uani 1 1 d . . . . .
H28A H 0.7347 0.3779 0.5058 0.099 Uiso 1 1 calc R . . . .
H28B H 0.6133 0.4204 0.5325 0.099 Uiso 1 1 calc R . . . .
C35 C 0.4112(5) 0.7546(6) 0.2458(4) 0.093(2) Uani 1 1 d . . . . .
H35A H 0.4344 0.8096 0.2013 0.112 Uiso 1 1 d R . . . .
H35B H 0.3429 0.7506 0.2273 0.112 Uiso 1 1 d R . . . .
C15 C 1.0332(7) 0.5060(4) 0.6325(5) 0.118(3) Uani 1 1 d . . . . .
H15 H 1.0553 0.4414 0.6130 0.142 Uiso 1 1 calc R . . . .
C30 C 0.6593(6) 0.5520(5) 0.2575(4) 0.097(2) Uani 1 1 d . . . . .
H30A H 0.7345 0.5569 0.2478 0.117 Uiso 1 1 calc R . . . .
H30B H 0.6407 0.5239 0.2028 0.117 Uiso 1 1 calc R . . . .
C1SA C 0.5070(10) 0.9442(12) -0.0595(11) 0.106(5) Uiso 0.81(4) 1 d . . . A 1
C1SB C 0.474(4) 0.988(4) -0.102(4) 0.084(18) Uiso 0.19(4) 1 d . . . A 2
C2S C 0.4117(7) 0.9795(6) -0.0009(6) 0.121(3) Uiso 1 1 d . . . . .
C3S C 0.4276(8) 0.9928(7) 0.0916(7) 0.141(3) Uiso 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
Ni1 N2 1.844(3) . ?
Ni1 N2 1.844(3) 2_667 ?
Ni1 N4 1.844(3) 2_667 ?
Ni1 N4 1.844(3) . ?
Ni2 N9 1.842(3) . ?
Ni2 N9 1.842(3) 2_776 ?
Ni2 N7 1.843(3) 2_776 ?
Ni2 N7 1.843(3) . ?
K1 O6 2.809(3) . ?
K1 O1 2.862(3) . ?
K1 O3 2.819(3) . ?
K1 N11 3.024(3) . ?
K1 O5 2.782(3) . ?
K1 O4 2.843(3) . ?
K1 O2 2.756(3) . ?
K1 N12 3.006(4) . ?
O6 C40 1.415(5) . ?
O6 C41 1.409(5) . ?
O1 C26 1.420(6) . ?
O1 C27 1.410(5) . ?
O3 C32 1.422(5) . ?
O3 C33 1.420(5) . ?
N11 C25 1.475(5) . ?
N11 C31 1.467(5) . ?
N11 C37 1.469(5) . ?
O5 C39 1.419(4) . ?
O5 C38 1.425(5) . ?
N2 H2 0.8800 . ?
N2 C6 1.320(4) . ?
N1 C5 1.343(5) . ?
N1 C1 1.335(5) . ?
N3 C6 1.340(4) . ?
N3 C7 1.349(4) . ?
N5 C8 1.350(5) . ?
N5 C12 1.332(5) . ?
N4 H4 0.8800 . ?
N4 C7 1.325(4) . ?
N9 H9A 0.8800 . ?
N9 C19 1.311(5) . ?
O4 C34 1.439(6) . ?
O4 C35 1.398(6) . ?
N10 C20 1.349(5) . ?
N10 C24 1.326(5) . ?
C5 C6 1.481(5) . ?
C5 C4 1.387(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.367(5) . ?
O2 C29 1.437(7) . ?
O2 C28 1.419(6) . ?
N7 H7 0.8800 . ?
N7 C18 1.306(5) . ?
N8 C19 1.341(5) . ?
N8 C18 1.361(5) . ?
C4 H4A 0.9500 . ?
C4 C3 1.379(6) . ?
N6 C17 1.353(5) . ?
N6 C13 1.357(5) . ?
C7 C8 1.480(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.370(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(5) . ?
C9 C10 1.372(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.484(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C3 H3 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.493(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C20 C19 1.501(5) . ?
C20 C21 1.382(5) . ?
C17 C18 1.495(5) . ?
C17 C16 1.334(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N12 C42 1.465(6) . ?
N12 C36 1.495(7) . ?
N12 C30 1.466(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.493(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.499(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.373(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.354(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.502(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.333(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.462(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.502(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.474(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.495(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C35 H35A 0.9601 . ?
C35 H35B 0.9599 . ?
C15 H15 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C1SA C2S 1.478(12) . ?
C1SA C2S 1.966(13) 2_675 ?
C1SA C3S 1.322(12) 2_675 ?
C1SB C2S 1.58(4) . ?
C1SB C3S 1.38(4) 2_675 ?
C2S C1SA 1.966(13) 2_675 ?
C2S C3S 1.386(11) . ?
C3S C1SA 1.322(12) 2_675 ?
C3S C1SB 1.38(4) 2_675 ?

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
N2 Ni1 N2 180.0 . 2_667 ?
N2 Ni1 N4 89.55(13) . . ?
N2 Ni1 N4 90.45(13) . 2_667 ?
N2 Ni1 N4 90.45(13) 2_667 . ?
N2 Ni1 N4 89.55(13) 2_667 2_667 ?
N4 Ni1 N4 180.0 2_667 . ?
N9 Ni2 N9 180.0 . 2_776 ?
N9 Ni2 N7 90.59(13) 2_776 . ?
N9 Ni2 N7 89.41(13) . . ?
N9 Ni2 N7 90.59(14) . 2_776 ?
N9 Ni2 N7 89.41(13) 2_776 2_776 ?
N7 Ni2 N7 180.0 . 2_776 ?
O6 K1 O1 133.09(9) . . ?
O6 K1 O3 119.82(9) . . ?
O6 K1 N11 120.83(9) . . ?
O6 K1 O4 96.26(9) . . ?
O6 K1 N12 60.15(9) . . ?
O1 K1 N11 59.41(9) . . ?
O1 K1 N12 120.93(12) . . ?
O3 K1 O1 100.77(9) . . ?
O3 K1 N11 60.08(9) . . ?
O3 K1 O4 59.43(10) . . ?
O3 K1 N12 118.56(12) . . ?
O5 K1 O6 61.61(8) . . ?
O5 K1 O1 92.75(8) . . ?
O5 K1 O3 97.30(8) . . ?
O5 K1 N11 60.12(8) . . ?
O5 K1 O4 136.17(9) . . ?
O5 K1 N12 121.04(10) . . ?
O4 K1 O1 125.90(9) . . ?
O4 K1 N11 118.84(10) . . ?
O4 K1 N12 59.73(12) . . ?
O2 K1 O6 92.85(9) . . ?
O2 K1 O1 61.14(10) . . ?
O2 K1 O3 142.95(9) . . ?
O2 K1 N11 119.67(11) . . ?
O2 K1 O5 114.57(10) . . ?
O2 K1 O4 103.11(12) . . ?
O2 K1 N12 60.95(13) . . ?
N12 K1 N11 178.53(11) . . ?
C40 O6 K1 110.3(2) . . ?
C41 O6 K1 119.3(2) . . ?
C41 O6 C40 112.3(3) . . ?
C26 O1 K1 118.8(2) . . ?
C27 O1 K1 109.1(3) . . ?
C27 O1 C26 111.2(4) . . ?
C32 O3 K1 115.1(2) . . ?
C33 O3 K1 116.7(3) . . ?
C33 O3 C32 111.6(3) . . ?
C25 N11 K1 109.6(3) . . ?
C31 N11 K1 109.1(2) . . ?
C31 N11 C25 109.2(3) . . ?
C31 N11 C37 109.4(3) . . ?
C37 N11 K1 109.6(2) . . ?
C37 N11 C25 109.9(3) . . ?
C39 O5 K1 113.5(2) . . ?
C39 O5 C38 110.6(3) . . ?
C38 O5 K1 117.6(2) . . ?
Ni1 N2 H2 115.5 . . ?
C6 N2 Ni1 128.9(3) . . ?
C6 N2 H2 115.5 . . ?
C1 N1 C5 116.9(3) . . ?
C6 N3 C7 119.0(3) . . ?
C12 N5 C8 116.8(3) . . ?
Ni1 N4 H4 115.4 . . ?
C7 N4 Ni1 129.1(3) . . ?
C7 N4 H4 115.4 . . ?
Ni2 N9 H9A 115.3 . . ?
C19 N9 Ni2 129.3(3) . . ?
C19 N9 H9A 115.3 . . ?
C34 O4 K1 111.7(3) . . ?
C35 O4 K1 119.8(3) . . ?
C35 O4 C34 111.9(5) . . ?
C24 N10 C20 116.8(4) . . ?
N1 C5 C6 117.3(3) . . ?
N1 C5 C4 122.0(3) . . ?
C4 C5 C6 120.7(3) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.6(4) . . ?
C2 C1 H1 117.7 . . ?
C29 O2 K1 117.9(4) . . ?
C28 O2 K1 116.6(3) . . ?
C28 O2 C29 111.4(4) . . ?
Ni2 N7 H7 115.5 . . ?
C18 N7 Ni2 129.1(3) . . ?
C18 N7 H7 115.5 . . ?
N2 C6 N3 126.8(3) . . ?
N2 C6 C5 117.5(3) . . ?
N3 C6 C5 115.6(3) . . ?
C19 N8 C18 118.0(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C17 N6 C13 117.5(4) . . ?
N3 C7 C8 115.3(3) . . ?
N4 C7 N3 126.3(3) . . ?
N4 C7 C8 118.4(3) . . ?
C1 C2 H2A 121.0 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2A 121.0 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.1(4) . . ?
N5 C8 C7 115.8(3) . . ?
N5 C8 C9 122.3(4) . . ?
C9 C8 C7 121.9(4) . . ?
N11 C25 H25A 108.9 . . ?
N11 C25 H25B 108.9 . . ?
N11 C25 C26 113.5(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
O6 C40 H40A 109.9 . . ?
O6 C40 H40B 109.9 . . ?
O6 C40 C39 109.0(3) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.9(4) . . ?
C12 C11 H11 121.1 . . ?
N10 C20 C19 115.3(3) . . ?
N10 C20 C21 123.0(4) . . ?
C21 C20 C19 121.7(4) . . ?
N6 C17 C18 116.7(4) . . ?
C16 C17 N6 121.2(4) . . ?
C16 C17 C18 122.1(4) . . ?
N9 C19 N8 127.0(3) . . ?
N9 C19 C20 117.8(3) . . ?
N8 C19 C20 115.1(3) . . ?
O1 C26 C25 110.0(4) . . ?
O1 C26 H26A 109.7 . . ?
O1 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C42 N12 K1 108.1(3) . . ?
C42 N12 C36 110.2(5) . . ?
C42 N12 C30 109.6(4) . . ?
C36 N12 K1 108.2(3) . . ?
C30 N12 K1 109.4(3) . . ?
C30 N12 C36 111.3(5) . . ?
O3 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
O3 C32 C31 108.6(3) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
N11 C31 C32 112.8(4) . . ?
N11 C31 H31A 109.0 . . ?
N11 C31 H31B 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N11 C37 H37A 108.9 . . ?
N11 C37 H37B 108.9 . . ?
N11 C37 C38 113.6(3) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.4(4) . . ?
C22 C21 H21 120.8 . . ?
N10 C24 H24 117.9 . . ?
N10 C24 C23 124.1(4) . . ?
C23 C24 H24 117.9 . . ?
N5 C12 C11 124.5(4) . . ?
N5 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
N6 C13 H13 118.6 . . ?
C14 C13 N6 122.9(4) . . ?
C14 C13 H13 118.6 . . ?
O5 C39 C40 108.9(3) . . ?
O5 C39 H39A 109.9 . . ?
O5 C39 H39B 109.9 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O6 C41 H41A 109.9 . . ?
O6 C41 H41B 109.9 . . ?
O6 C41 C42 108.8(4) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
N7 C18 N8 127.1(4) . . ?
N7 C18 C17 118.5(3) . . ?
N8 C18 C17 114.5(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
O5 C38 C37 109.1(3) . . ?
O5 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.7(5) . . ?
C15 C16 H16 120.1 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 H14 121.0 . . ?
N12 C42 C41 113.8(4) . . ?
N12 C42 H42A 108.8 . . ?
N12 C42 H42B 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
O3 C33 H33A 110.0 . . ?
O3 C33 H33B 110.0 . . ?
O3 C33 C34 108.3(4) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
O2 C29 H29A 109.7 . . ?
O2 C29 H29B 109.7 . . ?
O2 C29 C30 109.8(4) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
O4 C34 C33 108.9(4) . . ?
O4 C34 H34A 109.9 . . ?
O4 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
N12 C36 H36A 108.7 . . ?
N12 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C35 C36 N12 114.2(5) . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
O1 C27 H27A 109.7 . . ?
O1 C27 H27B 109.7 . . ?
O1 C27 C28 109.8(4) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
O2 C28 C27 110.3(4) . . ?
O2 C28 H28A 109.6 . . ?
O2 C28 H28B 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O4 C35 C36 109.7(5) . . ?
O4 C35 H35A 117.1 . . ?
O4 C35 H35B 108.3 . . ?
C36 C35 H35A 106.0 . . ?
C36 C35 H35B 107.7 . . ?
H35A C35 H35B 107.7 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.6 . . ?
N12 C30 C29 114.2(4) . . ?
N12 C30 H30A 108.7 . . ?
N12 C30 H30B 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C2S C1SA C2S 90.8(7) . 2_675 ?
C3S C1SA C2S 119.2(10) 2_675 . ?
C3S C1SA C2S 44.7(6) 2_675 2_675 ?
C3S C1SB C2S 110(3) 2_675 . ?
C1SA C2S C1SA 89.2(7) . 2_675 ?
C3S C2S C1SA 116.5(9) . . ?
C3S C2S C1SA 42.2(6) . 2_675 ?
C3S C2S C1SB 136.4(17) . . ?
C1SA C3S C2S 93.1(9) 2_675 . ?
C1SB C3S C2S 114(2) 2_675 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1885242'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;University of Calgary
Canada
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_audit_creation_date             2018-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            KTAPPy
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 K2 N10 O3'
_chemical_formula_sum            'C36 H44 K2 N10 O3'
_chemical_formula_weight         743.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.3268(9)
_cell_length_b                   7.3620(3)
_cell_length_c                   22.2054(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.794(2)
_cell_angle_gamma                90
_cell_volume                     3800.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      3.80
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    2.601
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1206 before and 0.0743 after correction. The Ratio of minimum to maximum transmission is 0.6890. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Vapor diffusion of pentane into a THF solution of the compound'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26482
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.179
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6046
_reflns_number_total             7388
_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       '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         0.422
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1084P)²+0.5490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1765
_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. Rigid body (RIGU) restrains
 K1, K2, O1, O2, O3, N1, H1, N2, N3, H3, N4, N5, N6, H6, N7, N8, H8, N9, N10,
 C1, C2, C3, C4, H4, C5, H5, C6, H6A, C7, H7, C8, C9, H9, C10, H10, C11, H11,
 C12, H12, C13, C14, C15, C16, H16, C17, H17, C18, H18, C19, H19, C20, C21, H21,
  C22, H22, C23, H23, C24, H24, C25, H25A, H25B, C26, H26A, H26B, C27, H27A,
 H27B, C28, H28A, H28B, C29, H29A, H29B, C30, H30A, H30B, C31, H31A, H31B, C32,
 H32A, H32B, C33, H33A, H33B, C34, H34A, H34B, C35, H35A, H35B, C36, H36A, H36B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), N6(H6), N8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6A), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
;
_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
K1 K 0.24949(2) 0.49144(6) 0.66562(2) 0.03953(15) Uani 1 1 d . U . . .
K2 K 0.25098(2) 0.03272(7) 0.66641(2) 0.03961(15) Uani 1 1 d . U . . .
O1 O 0.32443(9) 0.7583(2) 0.62556(10) 0.0555(5) Uani 1 1 d . U . . .
O2 O 0.17863(9) 0.7567(3) 0.60661(10) 0.0609(5) Uani 1 1 d . U . . .
O3 O 0.24829(9) -0.2322(3) 0.75979(9) 0.0563(5) Uani 1 1 d . U . . .
N1 N 0.29369(9) 0.2741(3) 0.76044(9) 0.0431(4) Uani 1 1 d . U . . .
H1 H 0.2678 0.2749 0.7942 0.052 Uiso 1 1 calc R U . . .
N2 N 0.39213(8) 0.1992(3) 0.74873(8) 0.0389(4) Uani 1 1 d . U . . .
N3 N 0.34748(9) 0.2681(3) 0.65059(9) 0.0417(4) Uani 1 1 d . U . . .
H3 H 0.3579 0.2683 0.6078 0.050 Uiso 1 1 calc R U . . .
N4 N 0.32187(10) 0.2751(3) 0.88330(9) 0.0485(5) Uani 1 1 d . U . . .
N5 N 0.45288(8) 0.2092(3) 0.60566(9) 0.0429(4) Uani 1 1 d . U . . .
N6 N 0.20798(9) 0.2593(3) 0.57195(9) 0.0426(4) Uani 1 1 d . U . . .
H6 H 0.2336 0.2597 0.5380 0.051 Uiso 1 1 calc R U . . .
N7 N 0.10699(8) 0.2534(2) 0.58319(8) 0.0375(4) Uani 1 1 d . U . . .
N8 N 0.15326(9) 0.2534(3) 0.68338(9) 0.0420(5) Uani 1 1 d . U . . .
H8 H 0.1422 0.2528 0.7259 0.050 Uiso 1 1 calc R U . . .
N9 N 0.18449(9) 0.1809(3) 0.45223(9) 0.0469(5) Uani 1 1 d . U . . .
N10 N 0.05424(8) 0.4086(3) 0.72065(8) 0.0429(4) Uani 1 1 d . U . . .
C1 C 0.34596(10) 0.2308(3) 0.78022(10) 0.0354(4) Uani 1 1 d . U . . .
C2 C 0.39091(9) 0.2226(3) 0.68804(10) 0.0344(4) Uani 1 1 d . U . . .
C3 C 0.36111(10) 0.2098(3) 0.84766(9) 0.0379(5) Uani 1 1 d . U . . .
C4 C 0.41182(10) 0.1287(4) 0.87089(10) 0.0441(5) Uani 1 1 d . U . . .
H4 H 0.4384 0.0822 0.8446 0.053 Uiso 1 1 calc R U . . .
C5 C 0.42313(11) 0.1166(4) 0.93286(10) 0.0536(6) Uani 1 1 d . U . . .
H5 H 0.4575 0.0610 0.9498 0.064 Uiso 1 1 calc R U . . .
C6 C 0.38383(12) 0.1863(4) 0.96990(11) 0.0572(7) Uani 1 1 d . U . . .
H6A H 0.3910 0.1823 1.0126 0.069 Uiso 1 1 calc R U . . .
C7 C 0.33408(13) 0.2615(4) 0.94332(12) 0.0568(7) Uani 1 1 d . U . . .
H7 H 0.3067 0.3067 0.9689 0.068 Uiso 1 1 calc R U . . .
C8 C 0.44927(9) 0.1863(3) 0.66505(9) 0.0359(4) Uani 1 1 d . U . . .
C9 C 0.49578(10) 0.1278(4) 0.70303(10) 0.0474(5) Uani 1 1 d . U . . .
H9 H 0.4924 0.1145 0.7451 0.057 Uiso 1 1 calc R U . . .
C10 C 0.54755(11) 0.0888(4) 0.67888(12) 0.0557(6) Uani 1 1 d . U . . .
H10 H 0.5798 0.0473 0.7041 0.067 Uiso 1 1 calc R U . . .
C11 C 0.55127(11) 0.1111(4) 0.61792(12) 0.0519(6) Uani 1 1 d . U . . .
H11 H 0.5860 0.0852 0.6001 0.062 Uiso 1 1 calc R U . . .
C12 C 0.50325(11) 0.1721(4) 0.58322(11) 0.0503(6) Uani 1 1 d . U . . .
H12 H 0.5060 0.1888 0.5411 0.060 Uiso 1 1 calc R U . . .
C13 C 0.15465(10) 0.2372(3) 0.55237(9) 0.0343(4) Uani 1 1 d . U . . .
C14 C 0.10978(10) 0.2795(3) 0.64353(10) 0.0346(4) Uani 1 1 d . U . . .
C15 C 0.13958(9) 0.1939(3) 0.48621(9) 0.0365(4) Uani 1 1 d . U . . .
C16 C 0.08342(10) 0.1677(4) 0.46213(10) 0.0468(5) Uani 1 1 d . U . . .
H16 H 0.0523 0.1797 0.4869 0.056 Uiso 1 1 calc R U . . .
C17 C 0.07318(11) 0.1240(4) 0.40171(11) 0.0556(6) Uani 1 1 d . U . . .
H17 H 0.0350 0.1037 0.3846 0.067 Uiso 1 1 calc R U . . .
C18 C 0.11899(12) 0.1101(4) 0.36641(10) 0.0526(6) Uani 1 1 d . U . . .
H18 H 0.1131 0.0815 0.3246 0.063 Uiso 1 1 calc R U . . .
C19 C 0.17332(12) 0.1390(4) 0.39359(11) 0.0536(6) Uani 1 1 d . U . . .
H19 H 0.2049 0.1288 0.3694 0.064 Uiso 1 1 calc R U . . .
C20 C 0.05283(9) 0.3461(3) 0.66404(9) 0.0358(4) Uani 1 1 d . U . . .
C21 C 0.00251(10) 0.3443(4) 0.62577(11) 0.0465(5) Uani 1 1 d . U . . .
H21 H 0.0025 0.2977 0.5859 0.056 Uiso 1 1 calc R U . . .
C22 C -0.04762(10) 0.4114(4) 0.64669(12) 0.0564(7) Uani 1 1 d . U . . .
H22 H -0.0825 0.4109 0.6214 0.068 Uiso 1 1 calc R U . . .
C23 C -0.04616(11) 0.4786(4) 0.70451(12) 0.0528(6) Uani 1 1 d . U . . .
H23 H -0.0798 0.5264 0.7199 0.063 Uiso 1 1 calc R U . . .
C24 C 0.00545(11) 0.4749(4) 0.73966(11) 0.0499(6) Uani 1 1 d . U . . .
H24 H 0.0064 0.5219 0.7796 0.060 Uiso 1 1 calc R U . . .
C25 C 0.38026(13) 0.7364(4) 0.65783(15) 0.0591(7) Uani 1 1 d . U . . .
H25A H 0.3808 0.6286 0.6845 0.071 Uiso 1 1 calc R U . . .
H25B H 0.3904 0.8449 0.6828 0.071 Uiso 1 1 calc R U . . .
C26 C 0.42212(14) 0.7121(4) 0.6094(2) 0.0759(10) Uani 1 1 d . U . . .
H26A H 0.4583 0.7793 0.6199 0.091 Uiso 1 1 calc R U . . .
H26B H 0.4312 0.5821 0.6038 0.091 Uiso 1 1 calc R U . . .
C27 C 0.39012(17) 0.7900(6) 0.55298(18) 0.0801(10) Uani 1 1 d . U . . .
H27A H 0.3972 0.9220 0.5496 0.096 Uiso 1 1 calc R U . . .
H27B H 0.4017 0.7287 0.5162 0.096 Uiso 1 1 calc R U . . .
C28 C 0.32899(19) 0.7529(6) 0.56208(19) 0.0865(12) Uani 1 1 d . U . . .
H28A H 0.3038 0.8459 0.5414 0.104 Uiso 1 1 calc R U . . .
H28B H 0.3175 0.6320 0.5457 0.104 Uiso 1 1 calc R U . . .
C29 C 0.17390(16) 0.7414(4) 0.54262(16) 0.0663(8) Uani 1 1 d . U . . .
H29A H 0.1989 0.6422 0.5298 0.080 Uiso 1 1 calc R U . . .
H29B H 0.1858 0.8562 0.5241 0.080 Uiso 1 1 calc R U . . .
C30 C 0.11156(16) 0.7008(4) 0.52323(18) 0.0842(11) Uani 1 1 d . U . . .
H30A H 0.0995 0.7599 0.4842 0.101 Uiso 1 1 calc R U . . .
H30B H 0.1049 0.5684 0.5194 0.101 Uiso 1 1 calc R U . . .
C31 C 0.08020(14) 0.7789(5) 0.5732(2) 0.0812(11) Uani 1 1 d . U . . .
H31A H 0.0456 0.7059 0.5797 0.097 Uiso 1 1 calc R U . . .
H31B H 0.0683 0.9056 0.5640 0.097 Uiso 1 1 calc R U . . .
C32 C 0.12283(15) 0.7717(4) 0.62776(18) 0.0696(9) Uani 1 1 d . U . . .
H32A H 0.1202 0.8832 0.6523 0.083 Uiso 1 1 calc R U . . .
H32B H 0.1149 0.6656 0.6532 0.083 Uiso 1 1 calc R U . . .
C33 C 0.29912(13) -0.2457(4) 0.80082(14) 0.0569(7) Uani 1 1 d . U . . .
H33A H 0.3263 -0.1467 0.7932 0.068 Uiso 1 1 calc R U . . .
H33B H 0.3185 -0.3635 0.7956 0.068 Uiso 1 1 calc R U . . .
C34 C 0.27988(17) -0.2305(5) 0.86408(16) 0.0723(9) Uani 1 1 d . U . . .
H34A H 0.2762 -0.3518 0.8826 0.087 Uiso 1 1 calc R U . . .
H34B H 0.3072 -0.1564 0.8903 0.087 Uiso 1 1 calc R U . . .
C35 C 0.22263(18) -0.1390(7) 0.85425(18) 0.0915(12) Uani 1 1 d . U . . .
H35A H 0.1967 -0.1783 0.8849 0.110 Uiso 1 1 calc R U . . .
H35B H 0.2268 -0.0053 0.8562 0.110 Uiso 1 1 calc R U . . .
C36 C 0.20020(15) -0.1981(7) 0.79275(17) 0.0889(12) Uani 1 1 d . U . . .
H36A H 0.1767 -0.3095 0.7951 0.107 Uiso 1 1 calc R U . . .
H36B H 0.1758 -0.1018 0.7728 0.107 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
K1 K2 3.9851(7) 1_565 ?
K1 K2 3.3773(7) . ?
K1 O1 2.823(2) . ?
K1 O2 2.811(2) . ?
K1 O3 2.920(2) 1_565 ?
K1 N1 2.774(2) . ?
K1 N3 2.858(2) . ?
K1 N6 2.801(2) . ?
K1 N8 2.901(2) . ?
K2 K1 3.9851(7) 1_545 ?
K2 O1 2.8458(19) 1_545 ?
K2 O2 2.892(2) 1_545 ?
K2 O3 2.851(2) . ?
K2 N1 2.857(2) . ?
K2 N3 2.886(2) . ?
K2 N6 2.800(2) . ?
K2 N8 2.850(2) . ?
K2 C1 3.534(2) . ?
O1 K2 2.8458(19) 1_565 ?
O1 C25 1.442(4) . ?
O1 C28 1.423(4) . ?
O2 K2 2.892(2) 1_565 ?
O2 C29 1.420(4) . ?
O2 C32 1.424(4) . ?
O3 K1 2.920(2) 1_545 ?
O3 C33 1.437(3) . ?
O3 C36 1.412(4) . ?
N1 H1 1.0000 . ?
N1 C1 1.300(3) . ?
N2 C1 1.353(3) . ?
N2 C2 1.357(3) . ?
N3 H3 1.0000 . ?
N3 C2 1.300(3) . ?
N4 C3 1.348(3) . ?
N4 C7 1.343(3) . ?
N5 C8 1.339(3) . ?
N5 C12 1.342(3) . ?
N6 H6 1.0000 . ?
N6 C13 1.293(3) . ?
N7 C13 1.359(3) . ?
N7 C14 1.350(3) . ?
N8 H8 1.0000 . ?
N8 C14 1.303(3) . ?
N9 C15 1.344(3) . ?
N9 C19 1.342(3) . ?
N10 C20 1.337(3) . ?
N10 C24 1.339(3) . ?
C1 C3 1.518(3) . ?
C2 C8 1.517(3) . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C15 1.516(3) . ?
C14 C20 1.521(3) . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.523(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.515(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.482(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.512(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.494(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.503(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.495(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.486(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 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
K2 K1 K2 178.821(18) . 1_565 ?
O1 K1 K2 45.57(4) . 1_565 ?
O1 K1 K2 133.73(4) . . ?
O1 K1 O3 77.52(6) . 1_565 ?
O1 K1 N3 80.86(6) . . ?
O1 K1 N8 165.95(6) . . ?
O2 K1 K2 46.52(4) . 1_565 ?
O2 K1 K2 134.63(4) . . ?
O2 K1 O1 74.04(6) . . ?
O2 K1 O3 79.00(6) . 1_565 ?
O2 K1 N3 142.20(7) . . ?
O2 K1 N8 92.96(6) . . ?
O3 K1 K2 133.94(4) 1_565 . ?
O3 K1 K2 45.61(4) 1_565 1_565 ?
N1 K1 K2 124.82(4) . 1_565 ?
N1 K1 K2 54.28(4) . . ?
N1 K1 O1 116.11(6) . . ?
N1 K1 O2 157.14(7) . . ?
N1 K1 O3 83.32(6) . 1_565 ?
N1 K1 N3 60.43(6) . . ?
N1 K1 N6 107.17(6) . . ?
N1 K1 N8 77.94(6) . . ?
N3 K1 K2 54.36(4) . . ?
N3 K1 K2 124.68(4) . 1_565 ?
N3 K1 O3 122.70(6) . 1_565 ?
N3 K1 N8 107.70(6) . . ?
N6 K1 K2 127.99(4) . 1_565 ?
N6 K1 K2 52.89(4) . . ?
N6 K1 O1 112.04(6) . . ?
N6 K1 O2 85.66(6) . . ?
N6 K1 O3 159.00(6) . 1_565 ?
N6 K1 N3 78.03(6) . . ?
N6 K1 N8 60.60(6) . . ?
N8 K1 K2 53.34(4) . . ?
N8 K1 K2 127.60(4) . 1_565 ?
N8 K1 O3 105.66(6) . 1_565 ?
K1 K2 K1 178.820(18) . 1_545 ?
K1 K2 C1 66.20(4) . . ?
O1 K2 K1 135.59(4) 1_545 . ?
O1 K2 K1 45.10(4) 1_545 1_545 ?
O1 K2 O2 72.47(6) 1_545 1_545 ?
O1 K2 O3 78.28(6) 1_545 . ?
O1 K2 N1 119.47(6) 1_545 . ?
O1 K2 N3 83.74(6) 1_545 . ?
O1 K2 N8 163.01(6) 1_545 . ?
O1 K2 C1 99.37(6) 1_545 . ?
O2 K2 K1 134.00(4) 1_545 . ?
O2 K2 K1 44.85(4) 1_545 1_545 ?
O2 K2 C1 157.71(6) 1_545 . ?
O3 K2 K1 133.38(4) . . ?
O3 K2 K1 47.04(4) . 1_545 ?
O3 K2 O2 78.81(6) . 1_545 ?
O3 K2 N1 85.49(6) . . ?
O3 K2 N3 124.34(6) . . ?
O3 K2 C1 79.21(5) . . ?
N1 K2 K1 128.87(4) . 1_545 ?
N1 K2 K1 52.02(4) . . ?
N1 K2 O2 157.96(7) . 1_545 ?
N1 K2 N3 59.17(6) . . ?
N1 K2 C1 20.13(5) . . ?
N3 K2 K1 53.60(4) . . ?
N3 K2 K1 127.35(4) . 1_545 ?
N3 K2 O2 142.87(6) . 1_545 ?
N3 K2 C1 52.43(5) . . ?
N6 K2 K1 52.94(4) . . ?
N6 K2 K1 126.17(4) . 1_545 ?
N6 K2 O1 111.82(6) . 1_545 ?
N6 K2 O2 85.17(6) . 1_545 ?
N6 K2 O3 157.56(6) . . ?
N6 K2 N1 104.96(6) . . ?
N6 K2 N3 77.59(6) . . ?
N6 K2 N8 61.25(6) . . ?
N6 K2 C1 116.99(6) . . ?
N8 K2 K1 54.74(4) . . ?
N8 K2 K1 124.32(4) . 1_545 ?
N8 K2 O2 91.07(6) . 1_545 ?
N8 K2 O3 103.13(6) . . ?
N8 K2 N1 77.45(6) . . ?
N8 K2 N3 108.33(6) . . ?
N8 K2 C1 97.51(6) . . ?
C1 K2 K1 114.88(4) . 1_545 ?
K1 O1 K2 89.34(6) . 1_565 ?
C25 O1 K1 108.83(16) . . ?
C25 O1 K2 117.64(17) . 1_565 ?
C28 O1 K1 113.1(2) . . ?
C28 O1 K2 115.6(2) . 1_565 ?
C28 O1 C25 110.5(3) . . ?
K1 O2 K2 88.64(6) . 1_565 ?
C29 O2 K1 113.87(17) . . ?
C29 O2 K2 120.57(18) . 1_565 ?
C29 O2 C32 109.8(3) . . ?
C32 O2 K1 114.69(18) . . ?
C32 O2 K2 107.97(18) . 1_565 ?
K2 O3 K1 87.34(6) . 1_545 ?
C33 O3 K1 110.43(15) . 1_545 ?
C33 O3 K2 116.19(17) . . ?
C36 O3 K1 123.4(2) . 1_545 ?
C36 O3 K2 108.79(19) . . ?
C36 O3 C33 109.4(3) . . ?
K1 N1 K2 73.70(5) . . ?
K1 N1 H1 110.8 . . ?
K2 N1 H1 110.8 . . ?
C1 N1 K1 132.54(16) . . ?
C1 N1 K2 110.76(15) . . ?
C1 N1 H1 110.8 . . ?
C1 N2 C2 122.69(19) . . ?
K1 N3 K2 72.03(5) . . ?
K1 N3 H3 111.7 . . ?
K2 N3 H3 111.7 . . ?
C2 N3 K1 131.45(16) . . ?
C2 N3 K2 109.95(15) . . ?
C2 N3 H3 111.7 . . ?
C7 N4 C3 117.3(2) . . ?
C8 N5 C12 118.0(2) . . ?
K1 N6 H6 111.5 . . ?
K2 N6 K1 74.17(5) . . ?
K2 N6 H6 111.5 . . ?
C13 N6 K1 126.12(15) . . ?
C13 N6 K2 116.81(15) . . ?
C13 N6 H6 111.5 . . ?
C14 N7 C13 122.6(2) . . ?
K1 N8 H8 113.3 . . ?
K2 N8 K1 71.93(5) . . ?
K2 N8 H8 113.3 . . ?
C14 N8 K1 112.68(15) . . ?
C14 N8 K2 125.45(15) . . ?
C14 N8 H8 113.3 . . ?
C19 N9 C15 117.6(2) . . ?
C20 N10 C24 117.9(2) . . ?
N1 C1 K2 49.11(12) . . ?
N1 C1 N2 129.2(2) . . ?
N1 C1 C3 119.5(2) . . ?
N2 C1 K2 92.17(12) . . ?
N2 C1 C3 111.26(19) . . ?
C3 C1 K2 138.07(14) . . ?
N2 C2 C8 111.54(18) . . ?
N3 C2 N2 128.2(2) . . ?
N3 C2 C8 120.2(2) . . ?
N4 C3 C1 115.4(2) . . ?
N4 C3 C4 122.4(2) . . ?
C4 C3 C1 122.2(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 C5 118.2(2) . . ?
C7 C6 H6A 120.9 . . ?
N4 C7 C6 123.9(3) . . ?
N4 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N5 C8 C2 116.20(19) . . ?
N5 C8 C9 121.9(2) . . ?
C9 C8 C2 121.9(2) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.3(2) . . ?
C12 C11 H11 120.9 . . ?
N5 C12 C11 123.6(2) . . ?
N5 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
N6 C13 N7 128.6(2) . . ?
N6 C13 C15 119.4(2) . . ?
N7 C13 C15 111.93(19) . . ?
N7 C14 C20 111.84(19) . . ?
N8 C14 N7 128.6(2) . . ?
N8 C14 C20 119.6(2) . . ?
N9 C15 C13 115.49(19) . . ?
N9 C15 C16 122.0(2) . . ?
C16 C15 C13 122.6(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 117.9(2) . . ?
C19 C18 H18 121.0 . . ?
N9 C19 C18 124.0(2) . . ?
N9 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N10 C20 C14 116.04(19) . . ?
N10 C20 C21 122.1(2) . . ?
C21 C20 C14 121.9(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.3(2) . . ?
C24 C23 H23 120.9 . . ?
N10 C24 C23 123.6(2) . . ?
N10 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
O1 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
O1 C25 C26 105.5(3) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 C25 103.8(3) . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C26 C27 H27A 111.1 . . ?
C26 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
C28 C27 C26 103.3(3) . . ?
C28 C27 H27A 111.1 . . ?
C28 C27 H27B 111.1 . . ?
O1 C28 C27 106.4(3) . . ?
O1 C28 H28A 110.4 . . ?
O1 C28 H28B 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O2 C29 H29A 110.3 . . ?
O2 C29 H29B 110.3 . . ?
O2 C29 C30 107.0(3) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 C29 103.4(3) . . ?
C31 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C30 C31 H31A 110.8 . . ?
C30 C31 H31B 110.8 . . ?
C30 C31 C32 104.7(3) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
O2 C32 C31 107.3(3) . . ?
O2 C32 H32A 110.2 . . ?
O2 C32 H32B 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
O3 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
O3 C33 C34 106.9(3) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
C33 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
C35 C34 C33 103.2(3) . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
C34 C35 H35A 110.9 . . ?
C34 C35 H35B 110.9 . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 C34 104.1(3) . . ?
C36 C35 H35A 110.9 . . ?
C36 C35 H35B 110.9 . . ?
O3 C36 C35 107.1(3) . . ?
O3 C36 H36A 110.3 . . ?
O3 C36 H36B 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?

_olex2_submission_original_sample_id KTAPPy
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_180727zack_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1885241'
loop_
_audit_author_name
_audit_author_address
'Jian-Bin Lin'
;University of Calgary
Canada
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_audit_creation_date             2018-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Ni(TAPPy)2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N10 Ni'
_chemical_formula_sum            'C24 H20 N10 Ni'
_chemical_formula_weight         507.21
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7492(13)
_cell_length_b                   16.392(2)
_cell_length_c                   8.8505(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.096(6)
_cell_angle_gamma                90
_cell_volume                     1103.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1314
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.436
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1542
_reflns_number_total             2158
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.051
_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)+(0.0253P)²+0.7669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1), N3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.5000 0.5000 1.0000 0.02058(16) Uani 1 2 d S T P . .
N1 N 0.5923(3) 0.40962(13) 0.9231(3) 0.0235(6) Uani 1 1 d . . . . .
H1 H 0.7068 0.3955 0.9409 0.028 Uiso 1 1 d R . . . .
N2 N 0.3472(3) 0.35748(14) 0.7475(3) 0.0253(6) Uani 1 1 d . . . . .
N3 N 0.2876(3) 0.47879(13) 0.8724(3) 0.0247(6) Uani 1 1 d . . . . .
H3 H 0.1932 0.5081 0.8608 0.030 Uiso 1 1 d R . . . .
N4 N 0.7935(3) 0.29008(15) 0.8419(3) 0.0292(6) Uani 1 1 d . . . . .
N5 N -0.0489(3) 0.47330(14) 0.7184(3) 0.0314(6) Uani 1 1 d . . . . .
C1 C 0.5149(4) 0.35666(16) 0.8216(3) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.2439(4) 0.41925(17) 0.7742(3) 0.0234(7) Uani 1 1 d . . . . .
C3 C 0.8955(4) 0.2319(2) 0.8016(4) 0.0375(8) Uani 1 1 d . . . . .
H3A H 1.0173 0.2326 0.8461 0.045 Uiso 1 1 calc R . . . .
C4 C 0.8339(5) 0.17075(19) 0.6989(4) 0.0381(9) Uani 1 1 d . . . . .
H4 H 0.9122 0.1312 0.6717 0.046 Uiso 1 1 calc R . . . .
C5 C 0.6577(5) 0.16780(18) 0.6362(4) 0.0370(8) Uani 1 1 d . . . . .
H5 H 0.6112 0.1257 0.5664 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5497(4) 0.22755(17) 0.6770(3) 0.0302(7) Uani 1 1 d . . . . .
H6 H 0.4270 0.2272 0.6360 0.036 Uiso 1 1 calc R . . . .
C7 C 0.6229(4) 0.28783(17) 0.7784(3) 0.0232(7) Uani 1 1 d . . . . .
C8 C 0.0619(4) 0.41857(17) 0.6798(3) 0.0247(7) Uani 1 1 d . . . . .
C9 C 0.0154(4) 0.36501(19) 0.5584(4) 0.0317(8) Uani 1 1 d . . . . .
H9 H 0.0979 0.3267 0.5343 0.038 Uiso 1 1 calc R . . . .
C10 C -0.1534(4) 0.3682(2) 0.4729(4) 0.0382(8) Uani 1 1 d . . . . .
H10 H -0.1889 0.3324 0.3882 0.046 Uiso 1 1 calc R . . . .
C11 C -0.2686(4) 0.4238(2) 0.5122(4) 0.0372(8) Uani 1 1 d . . . . .
H11 H -0.3858 0.4271 0.4558 0.045 Uiso 1 1 calc R . . . .
C12 C -0.2113(4) 0.47487(19) 0.6349(4) 0.0364(8) Uani 1 1 d . . . . .
H12 H -0.2921 0.5134 0.6616 0.044 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
Ni1 N1 1.832(2) . ?
Ni1 N1 1.832(2) 3_667 ?
Ni1 N3 1.841(2) 3_667 ?
Ni1 N3 1.841(2) . ?
N1 H1 0.9010 . ?
N1 C1 1.308(3) . ?
N2 C1 1.338(4) . ?
N2 C2 1.339(3) . ?
N3 H3 0.8650 . ?
N3 C2 1.307(3) . ?
N4 C3 1.331(4) . ?
N4 C7 1.334(4) . ?
N5 C8 1.331(4) . ?
N5 C12 1.331(4) . ?
C1 C7 1.498(4) . ?
C2 C8 1.495(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 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
N1 Ni1 N1 180.0 . 3_667 ?
N1 Ni1 N3 90.81(10) 3_667 . ?
N1 Ni1 N3 90.81(10) . 3_667 ?
N1 Ni1 N3 89.19(10) 3_667 3_667 ?
N1 Ni1 N3 89.19(10) . . ?
N3 Ni1 N3 180.00(13) 3_667 . ?
Ni1 N1 H1 125.8 . . ?
C1 N1 Ni1 129.1(2) . . ?
C1 N1 H1 104.8 . . ?
C1 N2 C2 118.6(2) . . ?
Ni1 N3 H3 127.1 . . ?
C2 N3 Ni1 129.5(2) . . ?
C2 N3 H3 103.4 . . ?
C3 N4 C7 117.3(3) . . ?
C8 N5 C12 117.3(3) . . ?
N1 C1 N2 127.1(3) . . ?
N1 C1 C7 118.0(3) . . ?
N2 C1 C7 114.8(2) . . ?
N2 C2 C8 115.3(2) . . ?
N3 C2 N2 126.5(3) . . ?
N3 C2 C8 118.2(3) . . ?
N4 C3 H3A 118.3 . . ?
N4 C3 C4 123.4(3) . . ?
C4 C3 H3A 118.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(3) . . ?
C7 C6 H6 120.5 . . ?
N4 C7 C1 115.4(3) . . ?
N4 C7 C6 122.9(3) . . ?
C6 C7 C1 121.7(3) . . ?
N5 C8 C2 116.0(3) . . ?
N5 C8 C9 122.9(3) . . ?
C9 C8 C2 121.1(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 H11 120.7 . . ?
N5 C12 C11 123.6(3) . . ?
N5 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF;Hexanes'
