# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_gar_51_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc2cycmb
_database_code_depnum_ccdc_archive 'CCDC 2202972'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d2ce01306a 2023
loop_
_audit_author_name
_audit_author_address
'Gargi Kundu'
;National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2023-01-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C66 H76 F8 N4, 2(F)'
_chemical_formula_sum            'C66 H76 F10 N4'
_chemical_formula_weight         1115.31
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   20.123(5)
_cell_length_b                   21.977(6)
_cell_length_c                   20.646(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.924(10)
_cell_angle_gamma                90
_cell_volume                     9082(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.50
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.7298.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_description       block
_exptl_crystal_F_000             2361.730
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.1458
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.9903
_diffrn_reflns_Laue_measured_fraction_max 0.9870
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            140412
_diffrn_reflns_point_group_measured_fraction_full 0.9903
_diffrn_reflns_point_group_measured_fraction_max 0.9870
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.50
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9870
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4529
_reflns_number_total             9286
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.0310
_refine_diff_density_min         -0.6128
_refine_diff_density_rms         0.1226
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             8.1498
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.6081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1377
_refine_ls_restrained_S_all      1.6081
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3982
_refine_ls_wR_factor_ref         0.4714
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C14(H14), C25(H25), C13(H13), C12(H12)
2.d Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C29(H29a,H29b,H29c), C32(H32a,H32b,H32c), C30(H30a,H30b,
 H30c), C17(H17a,H17b,H17c), C21(H21a,H21b,H21c), C18(H18a,H18b,H18c), C20(H20a,
 H20b,H20c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
F1 F 0.58885(15) -0.02541(14) 0.43487(13) 0.0642(8) Uani 1.000000 .
F4 F 0.70410(15) 0.07062(15) 0.27576(14) 0.0714(9) Uani 1.000000 .
F2 F 0.47770(15) -0.02511(15) 0.35454(15) 0.0704(9) Uani 1.000000 .
F3 F 0.59103(17) 0.07446(17) 0.19677(14) 0.0822(10) Uani 1.000000 .
N2 N 0.7465(2) 0.07346(18) 0.42015(19) 0.0541(10) Uani 1.000000 .
N1 N 0.7416(2) -0.02680(17) 0.42634(19) 0.0531(10) Uani 1.000000 .
C2 C 0.5921(2) -0.0010(2) 0.3761(2) 0.0513(12) Uani 1.000000 .
C6 C 0.6476(3) 0.0482(2) 0.2972(2) 0.0579(13) Uani 1.000000 .
C4 C 0.5319(2) 0.0237(2) 0.2729(2) 0.0509(11) Uani 1.000000 .
C3 C 0.5330(2) -0.0006(2) 0.3334(2) 0.0540(12) Uani 1.000000 .
C22 C 0.7226(3) 0.1343(2) 0.4161(2) 0.0577(13) Uani 1.000000 .
C10 C 0.7242(3) -0.0898(2) 0.4110(2) 0.0577(13) Uani 1.000000 .
C1 C 0.6492(2) 0.0235(2) 0.3577(2) 0.0520(12) Uani 1.000000 .
C7 C 0.7126(2) 0.0227(2) 0.4022(2) 0.0483(11) Uani 1.000000 .
C5 C 0.5887(3) 0.0488(2) 0.2554(2) 0.0603(13) Uani 1.000000 .
C23 C 0.7537(3) 0.1752(2) 0.3764(3) 0.0705(16) Uani 1.000000 .
C28 C 0.6404(3) 0.1091(3) 0.5008(3) 0.0775(17) Uani 1.000000 .
H28 H 0.6545(3) 0.0677(3) 0.4910(3) 0.093(2) Uiso 1.000000 R
C11 C 0.7407(3) -0.1114(3) 0.3504(3) 0.0757(16) Uani 1.000000 .
C15 C 0.6983(3) -0.1244(3) 0.4587(3) 0.0725(16) Uani 1.000000 .
C24 C 0.7279(4) 0.2357(3) 0.3778(4) 0.101(2) Uani 1.000000 .
H24 H 0.7447(4) 0.2645(3) 0.3508(4) 0.121(3) Uiso 1.000000 R
C31 C 0.8102(3) 0.1578(3) 0.3392(3) 0.0816(18) Uani 1.000000 .
H31 H 0.8124(3) 0.1133(3) 0.3383(3) 0.098(2) Uiso 1.000000 R
C33 C 0.8769(4) 0.1815(4) 0.3750(4) 0.099(2) Uani 1.000000 .
H33a H 0.8759(11) 0.2251(4) 0.377(2) 0.149(3) Uiso 1.000000 GR
H33b H 0.8825(14) 0.165(2) 0.4185(10) 0.149(3) Uiso 1.000000 GR
H33c H 0.9135(4) 0.169(2) 0.3519(16) 0.149(3) Uiso 1.000000 GR
C26 C 0.6556(4) 0.2125(3) 0.4541(4) 0.100(2) Uani 1.000000 .
H26 H 0.6257(4) 0.2265(3) 0.4821(4) 0.120(3) Uiso 1.000000 R
C14 C 0.6882(4) -0.1881(3) 0.4398(5) 0.100(2) Uani 1.000000 .
H14 H 0.6732(4) -0.2150(3) 0.4698(5) 0.120(3) Uiso 1.000000 R
C16 C 0.7699(4) -0.0746(4) 0.3000(3) 0.093(2) Uani 1.000000 .
H16 H 0.7729(4) -0.0323(4) 0.3150(3) 0.112(3) Uiso 1.000000 R
C29 C 0.5645(4) 0.1101(4) 0.4900(5) 0.114(3) Uani 1.000000 .
H29a H 0.5468(4) 0.0781(18) 0.515(2) 0.171(4) Uiso 1.000000 GR
H29b H 0.5485(4) 0.1487(11) 0.504(3) 0.171(4) Uiso 1.000000 GR
H29c H 0.5503(4) 0.104(3) 0.4446(6) 0.171(4) Uiso 1.000000 GR
C25 C 0.6812(5) 0.2536(3) 0.4151(5) 0.114(3) Uani 1.000000 .
H25 H 0.6666(5) 0.2938(3) 0.4142(5) 0.137(3) Uiso 1.000000 R
C19 C 0.6860(3) -0.1016(3) 0.5244(3) 0.0811(18) Uani 1.000000 .
H19 H 0.6887(3) -0.0570(3) 0.5243(3) 0.097(2) Uiso 1.000000 R
C13 C 0.6992(5) -0.2091(4) 0.3825(6) 0.108(3) Uani 1.000000 .
H13 H 0.6899(5) -0.2496(4) 0.3726(6) 0.130(3) Uiso 1.000000 R
C32 C 0.8038(5) 0.1802(4) 0.2688(4) 0.114(3) Uani 1.000000 .
H32a H 0.7618(16) 0.167(3) 0.2469(10) 0.170(4) Uiso 1.000000 GR
H32b H 0.806(3) 0.2238(4) 0.2682(4) 0.170(4) Uiso 1.000000 GR
H32c H 0.840(2) 0.164(3) 0.2469(10) 0.170(4) Uiso 1.000000 GR
C30 C 0.6644(4) 0.1212(4) 0.5715(4) 0.112(3) Uani 1.000000 .
H30a H 0.651(3) 0.1615(12) 0.5830(10) 0.168(4) Uiso 1.000000 GR
H30b H 0.645(3) 0.092(2) 0.5985(4) 0.168(4) Uiso 1.000000 GR
H30c H 0.7122(6) 0.118(3) 0.5779(8) 0.168(4) Uiso 1.000000 GR
C17 C 0.7272(5) -0.0761(5) 0.2341(4) 0.125(3) Uani 1.000000 .
H17a H 0.7547(9) -0.087(3) 0.2005(6) 0.187(5) Uiso 1.000000 GR
H17b H 0.692(2) -0.106(2) 0.2355(12) 0.187(5) Uiso 1.000000 GR
H17c H 0.708(3) -0.0368(10) 0.2250(17) 0.187(5) Uiso 1.000000 GR
C21 C 0.7388(5) -0.1262(5) 0.5757(4) 0.125(3) Uani 1.000000 .
H21a H 0.742(3) -0.1695(6) 0.571(2) 0.187(5) Uiso 1.000000 GR
H21b H 0.7811(9) -0.108(3) 0.570(2) 0.187(5) Uiso 1.000000 GR
H21c H 0.726(2) -0.117(3) 0.6183(4) 0.187(5) Uiso 1.000000 GR
C18 C 0.8403(5) -0.0976(6) 0.2946(5) 0.133(3) Uani 1.000000 .
H18a H 0.8590(16) -0.113(3) 0.3360(11) 0.199(5) Uiso 1.000000 GR
H18b H 0.8389(6) -0.130(2) 0.263(3) 0.199(5) Uiso 1.000000 GR
H18c H 0.8675(11) -0.0649(9) 0.281(4) 0.199(5) Uiso 1.000000 GR
C9 C 0.8062(3) 0.0561(3) 0.4642(3) 0.0677(15) Uani 1.000000 .
H9a H 0.8030(3) 0.0714(3) 0.5078(3) 0.0812(18) Uiso 1.000000 R
H9b H 0.8465(3) 0.0721(3) 0.4485(3) 0.0812(18) Uiso 1.000000 R
C8 C 0.8067(3) -0.0120(3) 0.4638(3) 0.0712(16) Uani 1.000000 .
H8a H 0.8438(3) -0.0277(3) 0.4424(3) 0.0855(19) Uiso 1.000000 R
H8b H 0.8091(3) -0.0283(3) 0.5077(3) 0.0855(19) Uiso 1.000000 R
C27 C 0.6708(3) 0.1505(3) 0.4555(3) 0.0746(16) Uani 1.000000 .
C20 C 0.6175(4) -0.1203(5) 0.5421(4) 0.114(3) Uani 1.000000 .
C12 C 0.7228(5) -0.1746(4) 0.3392(5) 0.114(3) Uani 1.000000 .
H12 H 0.7285(5) -0.1914(4) 0.2988(5) 0.137(3) Uiso 1.000000 R
F5 F 0.86767(13) -0.17535(12) 0.46268(19) 0.0778(10) Uani 1.000000 .
H20a H 0.5842(6) -0.0936(18) 0.521(3) 0.170(4) Uiso 1.000000 GR
H20b H 0.6082(14) -0.1613(11) 0.528(3) 0.170(4) Uiso 1.000000 GR
H20c H 0.6167(11) -0.118(3) 0.5884(5) 0.170(4) Uiso 1.000000 GR


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
F1 C2 1.334(5) . ?
F4 C6 1.355(6) . ?
F2 C3 1.348(6) . ?
F3 C5 1.340(6) . ?
N2 C22 1.421(6) . ?
N2 C7 1.340(6) . ?
N2 C9 1.479(6) . ?
N1 C10 1.456(6) . ?
N1 C7 1.309(6) . ?
N1 C8 1.486(7) . ?
C2 C3 1.406(7) . ?
C2 C1 1.359(7) . ?
C6 C1 1.360(7) . ?
C6 C5 1.392(7) . ?
C4 C4 1.515(9) 2_655 ?
C4 C3 1.356(7) . ?
C4 C5 1.351(7) . ?
C22 C23 1.407(8) . ?
C22 C27 1.431(8) . ?
C10 C11 1.408(8) . ?
C10 C15 1.390(8) . ?
C1 C7 1.493(6) . ?
C23 C24 1.429(10) . ?
C23 C31 1.487(9) . ?
C28 H28 0.9800 . ?
C28 C29 1.521(10) . ?
C28 C30 1.514(9) . ?
C28 C27 1.481(9) . ?
C11 C16 1.486(10) . ?
C11 C12 1.448(10) . ?
C15 C14 1.461(10) . ?
C15 C19 1.490(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.334(12) . ?
C31 H31 0.9800 . ?
C31 C33 1.555(9) . ?
C31 C32 1.527(10) . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.347(12) . ?
C26 C27 1.398(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.310(11) . ?
C16 H16 0.9800 . ?
C16 C17 1.533(11) . ?
C16 C18 1.520(11) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C25 H25 0.9300 . ?
C19 H19 0.9800 . ?
C19 C21 1.520(9) . ?
C19 C20 1.520(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.299(12) . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C8 1.497(8) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N2 C22 127.3(4) . . ?
C9 N2 C22 121.9(4) . . ?
C9 N2 C7 108.2(4) . . ?
C7 N1 C10 128.3(4) . . ?
C8 N1 C10 120.0(4) . . ?
C8 N1 C7 110.6(4) . . ?
C3 C2 F1 117.1(4) . . ?
C1 C2 F1 122.4(4) . . ?
C1 C2 C3 120.5(4) . . ?
C1 C6 F4 120.2(4) . . ?
C5 C6 F4 119.0(4) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C4 C3 118.3(4) . . ?
C2 C3 F2 117.8(4) . . ?
C4 C3 F2 121.3(4) . . ?
C4 C3 C2 120.8(5) . . ?
C23 C22 N2 117.8(5) . . ?
C27 C22 N2 117.6(5) . . ?
C27 C22 C23 124.5(5) . . ?
C11 C10 N1 116.1(5) . . ?
C15 C10 N1 117.7(5) . . ?
C15 C10 C11 125.9(5) . . ?
C6 C1 C2 118.3(4) . . ?
C7 C1 C2 121.1(4) . . ?
C7 C1 C6 120.5(4) . . ?
N1 C7 N2 113.0(4) . . ?
C1 C7 N2 122.6(4) . . ?
C1 C7 N1 124.3(4) . . ?
C6 C5 F3 117.1(5) . . ?
C4 C5 F3 121.6(4) . . ?
C4 C5 C6 121.3(4) . . ?
C24 C23 C22 113.5(6) . . ?
C31 C23 C22 123.2(5) . . ?
C31 C23 C24 123.2(6) . . ?
C29 C28 H28 107.0(4) . . ?
C30 C28 H28 107.0(5) . . ?
C30 C28 C29 110.7(6) . . ?
C27 C28 H28 107.0(3) . . ?
C27 C28 C29 111.9(6) . . ?
C27 C28 C30 112.9(6) . . ?
C16 C11 C10 125.8(5) . . ?
C12 C11 C10 112.8(7) . . ?
C12 C11 C16 121.3(7) . . ?
C14 C15 C10 112.7(6) . . ?
C19 C15 C10 124.8(5) . . ?
C19 C15 C14 122.4(6) . . ?
H24 C24 C23 117.8(5) . . ?
C25 C24 C23 124.4(7) . . ?
C25 C24 H24 117.8(5) . . ?
H31 C31 C23 107.7(3) . . ?
C33 C31 C23 109.6(6) . . ?
C33 C31 H31 107.7(4) . . ?
C32 C31 C23 114.6(6) . . ?
C32 C31 H31 107.7(4) . . ?
C32 C31 C33 109.2(6) . . ?
H33a C33 C31 109.5 . . ?
H33b C33 C31 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C31 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
C25 C26 H26 117.6(5) . . ?
C27 C26 H26 117.6(5) . . ?
C27 C26 C25 124.8(8) . . ?
H14 C14 C15 118.4(5) . . ?
C13 C14 C15 123.2(7) . . ?
C13 C14 H14 118.4(5) . . ?
H16 C16 C11 108.2(4) . . ?
C17 C16 C11 112.5(7) . . ?
C17 C16 H16 108.2(5) . . ?
C18 C16 C11 108.0(7) . . ?
C18 C16 H16 108.2(6) . . ?
C18 C16 C17 111.6(7) . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
C26 C25 C24 118.9(7) . . ?
H25 C25 C24 120.6(5) . . ?
H25 C25 C26 120.6(5) . . ?
H19 C19 C15 108.8(3) . . ?
C21 C19 C15 110.1(6) . . ?
C21 C19 H19 108.8(5) . . ?
C20 C19 C15 111.5(6) . . ?
C20 C19 H19 108.8(5) . . ?
C20 C19 C21 108.8(6) . . ?
H13 C13 C14 119.2(5) . . ?
C12 C13 C14 121.6(8) . . ?
C12 C13 H13 119.2(5) . . ?
H32a C32 C31 109.5 . . ?
H32b C32 C31 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C31 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H30a C30 C28 109.5 . . ?
H30b C30 C28 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C28 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H21a C21 C19 109.5 . . ?
H21b C21 C19 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C19 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H9a C9 N2 110.7(3) . . ?
H9b C9 N2 110.7(3) . . ?
H9b C9 H9a 108.8 . . ?
C8 C9 N2 105.1(4) . . ?
C8 C9 H9a 110.7(3) . . ?
C8 C9 H9b 110.7(3) . . ?
C9 C8 N1 102.4(4) . . ?
H8a C8 N1 111.3(3) . . ?
H8a C8 C9 111.3(4) . . ?
H8b C8 N1 111.3(3) . . ?
H8b C8 C9 111.3(3) . . ?
H8b C8 H8a 109.2 . . ?
C28 C27 C22 125.4(5) . . ?
C26 C27 C22 113.6(6) . . ?
C26 C27 C28 120.6(6) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C13 C12 C11 123.5(8) . . ?
H12 C12 C11 118.3(5) . . ?
H12 C12 C13 118.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C2 C3 F2 -0.3(5) . . . . ?
F1 C2 C3 C4 179.6(4) . . . . ?
F1 C2 C1 C6 -179.0(5) . . . . ?
F1 C2 C1 C7 1.8(6) . . . . ?
F4 C6 C1 C2 -177.0(5) . . . . ?
F4 C6 C1 C7 2.2(6) . . . . ?
F4 C6 C5 F3 -3.1(6) . . . . ?
F4 C6 C5 C4 176.0(5) . . . . ?
F2 C3 C2 C1 -179.4(4) . . . . ?
F2 C3 C4 C4 -0.4(6) . . . 2_655 ?
F2 C3 C4 C5 178.4(5) . . . . ?
F3 C5 C6 C1 179.4(5) . . . . ?
F3 C5 C4 C4 -0.3(6) . . . 2_655 ?
F3 C5 C4 C3 -179.0(5) . . . . ?
N2 C22 C23 C24 -177.6(5) . . . . ?
N2 C22 C23 C31 -0.2(6) . . . . ?
N2 C22 C27 C28 0.5(6) . . . . ?
N2 C22 C27 C26 173.2(6) . . . . ?
N2 C7 N1 C10 -171.3(4) . . . . ?
N2 C7 N1 C8 -3.4(5) . . . . ?
N2 C7 C1 C2 -123.3(5) . . . . ?
N2 C7 C1 C6 57.5(6) . . . . ?
N2 C9 C8 N1 -7.5(5) . . . . ?
N1 C10 C11 C16 -4.2(6) . . . . ?
N1 C10 C11 C12 179.1(6) . . . . ?
N1 C10 C15 C14 -175.1(5) . . . . ?
N1 C10 C15 C19 0.9(6) . . . . ?
N1 C7 C1 C2 58.5(6) . . . . ?
N1 C7 C1 C6 -120.6(5) . . . . ?
C2 C3 C4 C4 179.8(4) . . . 2_655 ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
C6 C5 C4 C4 -179.3(4) . . . 2_655 ?
C6 C5 C4 C3 2.0(7) . . . . ?
C22 C23 C24 C25 3.3(7) . . . . ?
C22 C23 C31 C33 -102.3(6) . . . . ?
C22 C23 C31 C32 134.5(6) . . . . ?
C22 C27 C28 C29 -129.7(6) . . . . ?
C22 C27 C28 C30 104.6(7) . . . . ?
C22 C27 C26 C25 6.4(7) . . . . ?
C10 C11 C16 C17 -123.1(8) . . . . ?
C10 C11 C16 C18 113.2(8) . . . . ?
C10 C11 C12 C13 -5.3(8) . . . . ?
C10 C15 C14 C13 -3.4(8) . . . . ?
C10 C15 C19 C21 -105.5(7) . . . . ?
C10 C15 C19 C20 133.6(7) . . . . ?
C23 C24 C25 C26 -0.6(9) . . . . ?
C28 C27 C26 C25 179.5(7) . . . . ?
C11 C12 C13 C14 1.8(11) . . . . ?
C15 C14 C13 C12 2.9(10) . . . . ?
C24 C25 C26 C27 -4.8(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 888 electrons were 
found in a volume of 4014Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[CH2Cl2] per Asymmetric Unit 
which account for 840 electrons 
per unit cell.
;
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 -0.926 2006.8 443.9 '10 CH2Cl2'
2 0.500 0.500 -0.556 2006.8 443.9 '10 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_gar_51_0ma          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: This is because of overall quality of the data where weak reflections
were observed from some planes
;
_vrf_PLAT097_gar_51_0ma          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.03 eA-3  
RESPONSE: Disordered CH2Cl2 framgments have been masked using solvent mask
command of OLEX2 program. Yet the highest peak originated from the unasigned
solvent molecule
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ww
_audit_block_doi                 10.5517/ccdc.csd.cc2d3kwz
_database_code_depnum_ccdc_archive 'CCDC 2207971'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/d2ce01306a 2023
loop_
_audit_author_name
_audit_author_address
'Dai Siyu'
;Kunming University of Science and Technology
China
;
_audit_update_record             
;
2022-09-18 deposited with the CCDC.	2023-01-08 downloaded from the CCDC.
;
_audit_creation_date             2021-12-20
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 Co N6 O4'
_chemical_formula_sum            'C24 H24 Co N6 O4'
_chemical_formula_weight         519.42
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.241(8)
_cell_length_b                   10.099(4)
_cell_length_c                   20.932(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.166(6)
_cell_angle_gamma                90
_cell_volume                     4695(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3531
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.7931.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11732
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         0.974
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3302
_reflns_number_total             4121
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.058
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      1.003
_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)+(0.0020P)²+160.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2440
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.797(3)
 0.203(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
C12A \\sim C13A \\sim C19 \\sim C14A \\sim C18 \\sim C20 \\sim C21 \\sim C15A
\\sim C22 \\sim C16A \\sim C23 \\sim C17A \\sim C11A \\sim C16 \\sim C17:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C15 \\sim C10A \\sim C23 \\sim C11A \\sim C14A \\sim C17 \\sim C9A \\sim C22
\\sim C21 \\sim C20 \\sim C19 \\sim C13A \\sim C16 \\sim C14 \\sim C15A \\sim
C17A \\sim C18 \\sim C12A \\sim C16A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C7A) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C9A) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C16A)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) = Uanis(C11)
Uanis(C2) = Uanis(C3A)
Uanis(C12) = Uanis(C8A)
Uanis(C1) = Uanis(C4A)
4. Others
 Fixed Sof: H15C(0.5) H15D(0.5) H15A(0.5) H15B(0.5) C4A(0.5) H4A(0.5) C3A(0.5)
 H3A(0.5) C10(0.5) H10(0.5) C4(0.5) H4(0.5) C10A(0.5) C23(0.5) C9(0.5) H9(0.5)
 C11A(0.5) H11A(0.5) H11B(0.5) C5(0.5) H5(0.5) C7A(0.5) H7A(0.5) C14A(0.5)
 H14A(0.5) C17(0.5) H17A(0.5) H17B(0.5) C12(0.5) H12(0.5) C9A(0.5) H9AA(0.5)
 H9AB(0.5) C22(0.5) H22A(0.5) H22B(0.5) C21(0.5) H21A(0.5) H21B(0.5) C20(0.5)
 H20(0.5) C16A(0.5) H16A(0.5) H16B(0.5) C19(0.5) H19(0.5) C5A(0.5) H5AA(0.5)
 C8A(0.5) H8A(0.5) C11(0.5) H11(0.5) C6A(0.5) H6A(0.5) C13A(0.5) H13A(0.5)
 C16(0.5) H16C(0.5) H16D(0.5) C14(0.5) C15A(0.5) H15E(0.5) H15F(0.5) C17A(0.5)
 C18(0.5) H18(0.5) C12A(0.5) H12A(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5)
 C2(0.5) H2(0.5) C1(0.5) H1(0.5)
5.a Rotating group:
 N5(H5A,H5B)
5.b Ternary CH refined with riding coordinates:
 C14A(H14A), C20(H20), C19(H19), C13A(H13A)
5.c Secondary CH2 refined with riding coordinates:
 C15(H15C,H15D), C15(H15A,H15B), C11A(H11A,H11B), C17(H17A,H17B), C9A(H9AA,
 H9AB), C22(H22A,H22B), C21(H21A,H21B), C16A(H16A,H16B), C16(H16C,H16D),
 C15A(H15E,H15F)
5.d Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C3A(H3A), C10(H10), C4(H4), C9(H9), C5(H5), C7A(H7A), C12(H12),
 C5A(H5AA), C8A(H8A), C11(H11), C6A(H6A), C18(H18), C12A(H12A), C1A(H1A),
 C2A(H2A), C2(H2), C1(H1)
;
_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
Co1 Co 0.53483(4) 0.67696(7) 0.45002(4) 0.02033(17) Uani 1 1 d . . . . .
O2 O 0.52608(19) 0.3606(4) 0.4832(2) 0.0308(11) Uani 1 1 d . . . . .
N6 N 0.6071(2) 0.6699(5) 0.5225(2) 0.0283(12) Uani 1 1 d . U . . .
O4 O 0.5904(2) -0.2095(4) 0.3808(2) 0.0335(11) Uani 1 1 d . . . . .
O1 O 0.5546(2) 0.5013(4) 0.4095(2) 0.0370(12) Uani 1 1 d . . . . .
N1 N 0.9598(2) 0.7974(5) 0.8810(2) 0.0267(12) Uani 1 1 d . . . . .
O3 O 0.5393(2) -0.1160(4) 0.4550(2) 0.0352(11) Uani 1 1 d . . . . .
N4 N 0.7824(2) 0.7336(5) 0.7015(2) 0.0214(11) Uani 1 1 d . . . . .
N5 N 0.8023(2) 0.8402(5) 0.6647(2) 0.0299(13) Uani 1 1 d . . . . .
H5A H 0.7787 0.8514 0.6311 0.036 Uiso 1 1 d GR . . . .
H5B H 0.8021 0.9111 0.6876 0.036 Uiso 1 1 d GR . . . .
C15 C 0.5593(3) 0.1394(5) 0.4185(3) 0.0244(13) Uani 1 1 d . U . . .
H15C H 0.5213 0.1346 0.3936 0.029 Uiso 0.5 1 calc R . P A 2
H15D H 0.5516 0.1266 0.4632 0.029 Uiso 0.5 1 calc R . P A 2
H15A H 0.5857 0.1371 0.4570 0.029 Uiso 0.5 1 calc R . P B 1
H15B H 0.5182 0.1275 0.4307 0.029 Uiso 0.5 1 calc R . P B 1
N3 N 0.7289(2) 0.5636(6) 0.7285(2) 0.0345(14) Uani 1 1 d . . . . .
C3 C 0.8597(3) 0.7276(6) 0.7973(3) 0.0250(14) Uani 1 1 d . . . . .
N2 N 0.7751(2) 0.5812(6) 0.7749(2) 0.0372(15) Uani 1 1 d . . . . .
C6 C 0.8061(3) 0.6834(7) 0.7581(3) 0.0268(14) Uani 1 1 d . . . . .
C7 C 0.7345(3) 0.6560(6) 0.6852(3) 0.0270(15) Uani 1 1 d . . . . .
C8 C 0.6921(3) 0.6667(7) 0.6282(3) 0.0298(15) Uani 1 1 d . U . . .
C00H C 0.5720(3) -0.1065(6) 0.4071(3) 0.0356(17) Uani 1 1 d . . . . .
C13 C 0.5492(3) 0.3865(5) 0.4324(3) 0.0260(14) Uani 1 1 d . . . . .
C4A C 0.9461(6) 0.8559(13) 0.8252(6) 0.0284(18) Uani 0.5 1 d . U P C 2
H4A H 0.9717 0.9238 0.8138 0.034 Uiso 0.5 1 calc R . P C 2
C3A C 0.9000(6) 0.8292(13) 0.7836(6) 0.030(2) Uani 0.5 1 d . U P C 2
H3A H 0.8947 0.8774 0.7458 0.035 Uiso 0.5 1 calc R . P C 2
C10 C 0.6057(5) 0.5848(12) 0.5701(6) 0.024(3) Uani 0.5 1 d . U P D 1
H10 H 0.5751 0.5219 0.5685 0.029 Uiso 0.5 1 calc R . P D 1
C4 C 0.8581(7) 0.6983(16) 0.8606(7) 0.044(4) Uani 0.5 1 d . U P C 1
H4 H 0.8242 0.6609 0.8774 0.053 Uiso 0.5 1 calc R . P C 1
C10A C 0.5902(6) 0.2766(11) 0.4085(6) 0.026(3) Uani 0.5 1 d . U P E 2
C23 C 0.5762(6) 0.0282(11) 0.3730(6) 0.025(3) Uani 0.5 1 d . U P E 1
C9 C 0.6461(6) 0.5827(13) 0.6217(6) 0.031(3) Uani 0.5 1 d . U P D 1
H9 H 0.6413 0.5199 0.6535 0.037 Uiso 0.5 1 calc R . P D 1
C11A C 0.5950(8) 0.2978(15) 0.3358(7) 0.048(3) Uani 0.5 1 d . U P E 2
H11A H 0.6113 0.3850 0.3280 0.058 Uiso 0.5 1 calc R . P E 2
H11B H 0.5553 0.2923 0.3143 0.058 Uiso 0.5 1 calc R . P E 2
C5 C 0.9102(6) 0.7275(13) 0.8994(6) 0.033(3) Uani 0.5 1 d . U P C 1
H5 H 0.9113 0.6968 0.9414 0.040 Uiso 0.5 1 calc R . P C 1
C7A C 0.6303(6) 0.7989(15) 0.5508(6) 0.041(2) Uani 0.5 1 d . U P D 2
H7A H 0.6180 0.8808 0.5344 0.049 Uiso 0.5 1 calc R . P D 2
C14A C 0.6385(7) 0.1854(15) 0.3078(8) 0.046(3) Uani 0.5 1 d . U P E 2
H14A H 0.6466 0.1964 0.2625 0.056 Uiso 0.5 1 calc R . P E 2
C17 C 0.5277(8) 0.2781(15) 0.3198(7) 0.047(3) Uani 0.5 1 d . U P E 1
H17A H 0.4854 0.2646 0.3272 0.057 Uiso 0.5 1 calc R . P E 1
H17B H 0.5321 0.3637 0.2996 0.057 Uiso 0.5 1 calc R . P E 1
C12 C 0.7051(7) 0.7323(16) 0.5719(7) 0.051(3) Uani 0.5 1 d . U P D 1
H12 H 0.7408 0.7790 0.5687 0.061 Uiso 0.5 1 calc R . P D 1
C9A C 0.6546(7) 0.2848(15) 0.4468(8) 0.047(3) Uani 0.5 1 d . U P E 2
H9AA H 0.6711 0.3731 0.4426 0.057 Uiso 0.5 1 calc R . P E 2
H9AB H 0.6498 0.2681 0.4919 0.057 Uiso 0.5 1 calc R . P E 2
C22 C 0.5416(8) 0.0336(14) 0.3092(7) 0.046(3) Uani 0.5 1 d . U P E 1
H22A H 0.4992 0.0196 0.3153 0.055 Uiso 0.5 1 calc R . P E 1
H22B H 0.5553 -0.0368 0.2820 0.055 Uiso 0.5 1 calc R . P E 1
C21 C 0.6427(7) 0.0454(14) 0.3589(8) 0.047(3) Uani 0.5 1 d . U P E 1
H21A H 0.6535 -0.0233 0.3292 0.057 Uiso 0.5 1 calc R . P E 1
H21B H 0.6670 0.0322 0.3983 0.057 Uiso 0.5 1 calc R . P E 1
C20 C 0.5503(9) 0.1679(17) 0.2764(9) 0.062(4) Uani 0.5 1 d . U P E 1
H20 H 0.5280 0.1698 0.2347 0.074 Uiso 0.5 1 calc R . P E 1
C16A C 0.6667(7) 0.0420(16) 0.4300(9) 0.055(4) Uani 0.5 1 d . U P E 2
H16A H 0.6920 -0.0285 0.4150 0.066 Uiso 0.5 1 calc R . P E 2
H16B H 0.6627 0.0286 0.4755 0.066 Uiso 0.5 1 calc R . P E 2
C19 C 0.6592(7) 0.1833(14) 0.3301(7) 0.043(3) Uani 0.5 1 d . U P E 1
H19 H 0.7015 0.1962 0.3208 0.051 Uiso 0.5 1 calc R . P E 1
C5A C 0.6686(7) 0.5508(17) 0.6031(8) 0.051(4) Uani 0.5 1 d . U P D 2
H5AA H 0.6800 0.4683 0.6194 0.061 Uiso 0.5 1 calc R . P D 2
C8A C 0.6728(7) 0.7864(17) 0.6048(7) 0.051(3) Uani 0.5 1 d . U P D 2
H8A H 0.6876 0.8630 0.6246 0.061 Uiso 0.5 1 calc R . P D 2
C11 C 0.6620(6) 0.7250(14) 0.5199(7) 0.041(2) Uani 0.5 1 d . U P D 1
H11 H 0.6723 0.7609 0.4811 0.049 Uiso 0.5 1 calc R . P D 1
C6A C 0.6272(8) 0.5647(17) 0.5524(8) 0.052(4) Uani 0.5 1 d . U P D 2
H6A H 0.6107 0.4856 0.5368 0.062 Uiso 0.5 1 calc R . P D 2
C13A C 0.6997(10) 0.180(2) 0.4201(11) 0.082(4) Uani 0.5 1 d . U P E 2
H13A H 0.7402 0.1838 0.4410 0.098 Uiso 0.5 1 calc R . P E 2
C16 C 0.6307(6) 0.2922(14) 0.3679(8) 0.045(3) Uani 0.5 1 d . U P E 1
H16C H 0.6334 0.3739 0.3439 0.053 Uiso 0.5 1 calc R . P E 1
H16D H 0.6547 0.3036 0.4076 0.053 Uiso 0.5 1 calc R . P E 1
C14 C 0.5655(5) 0.2738(11) 0.3843(6) 0.024(2) Uani 0.5 1 d . U P E 1
C15A C 0.6101(8) 0.0493(15) 0.3245(7) 0.050(3) Uani 0.5 1 d . U P E 2
H15E H 0.5705 0.0425 0.3028 0.060 Uiso 0.5 1 calc R . P E 2
H15F H 0.6349 -0.0212 0.3087 0.060 Uiso 0.5 1 calc R . P E 2
C17A C 0.6040(6) 0.0301(11) 0.3956(6) 0.028(3) Uani 0.5 1 d . U P E 2
C18 C 0.6111(9) 0.1824(17) 0.2689(9) 0.062(4) Uani 0.5 1 d . U P E 1
H18 H 0.6248 0.1920 0.2279 0.075 Uiso 0.5 1 calc R . P E 1
C12A C 0.6991(10) 0.193(2) 0.3576(10) 0.077(4) Uani 0.5 1 d . U P E 2
H12A H 0.7359 0.2078 0.3397 0.093 Uiso 0.5 1 calc R . P E 2
C1A C 0.9283(6) 0.6797(15) 0.8858(8) 0.044(3) Uani 0.5 1 d . U P C 2
H1A H 0.9439 0.6156 0.9140 0.052 Uiso 0.5 1 calc R . P C 2
C2A C 0.8757(6) 0.6522(13) 0.8516(6) 0.030(3) Uani 0.5 1 d . U P C 2
H2A H 0.8508 0.5841 0.8643 0.036 Uiso 0.5 1 calc R . P C 2
C2 C 0.9080(6) 0.7971(13) 0.7759(6) 0.030(2) Uani 0.5 1 d . U P C 1
H2 H 0.9091 0.8215 0.7331 0.035 Uiso 0.5 1 calc R . P C 1
C1 C 0.9558(6) 0.8307(13) 0.8203(6) 0.0284(18) Uani 0.5 1 d . U P C 1
H1 H 0.9871 0.8807 0.8052 0.034 Uiso 0.5 1 calc R . P C 1


_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
Co1 O2 2.035(4) 5_666 ?
Co1 N6 2.150(5) . ?
Co1 O4 2.268(4) 1_565 ?
Co1 O1 2.026(4) . ?
Co1 N1 2.162(5) 8_465 ?
Co1 O3 2.096(4) 1_565 ?
O2 Co1 2.035(4) 5_666 ?
O2 C13 1.236(7) . ?
N6 C10 1.316(13) . ?
N6 C7A 1.511(15) . ?
N6 C11 1.347(15) . ?
N6 C6A 1.298(17) . ?
O4 Co1 2.268(4) 1_545 ?
O4 C00H 1.256(7) . ?
O1 C13 1.262(7) . ?
N1 Co1 2.162(5) 8_566 ?
N1 C4A 1.328(14) . ?
N1 C5 1.383(14) . ?
N1 C1A 1.387(16) . ?
N1 C1 1.311(14) . ?
O3 Co1 2.096(4) 1_545 ?
O3 C00H 1.275(8) . ?
N4 N5 1.409(7) . ?
N4 C6 1.367(7) . ?
N4 C7 1.351(7) . ?
N5 H5A 0.8622 . ?
N5 H5B 0.8622 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C10A 1.566(12) . ?
C15 C23 1.533(12) . ?
C15 C14 1.544(12) . ?
C15 C17A 1.578(13) . ?
N3 N2 1.386(7) . ?
N3 C7 1.311(8) . ?
C3 C6 1.479(8) . ?
C3 C3A 1.402(15) . ?
C3 C4 1.360(16) . ?
C3 C2A 1.398(14) . ?
C3 C2 1.378(15) . ?
N2 C6 1.300(8) . ?
C7 C8 1.483(8) . ?
C8 C9 1.330(14) . ?
C8 C12 1.396(17) . ?
C8 C5A 1.374(17) . ?
C8 C8A 1.365(18) . ?
C00H C23 1.541(13) . ?
C00H C17A 1.577(13) . ?
C13 C10A 1.536(13) . ?
C13 C14 1.575(13) . ?
C4A H4A 0.9300 . ?
C4A C3A 1.337(18) . ?
C3A H3A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.367(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(19) . ?
C10A C11A 1.547(18) . ?
C10A C9A 1.605(19) . ?
C23 C22 1.504(19) . ?
C23 C21 1.533(19) . ?
C9 H9 0.9300 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C14A 1.62(2) . ?
C5 H5 0.9300 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.438(19) . ?
C14A H14A 0.9800 . ?
C14A C15A 1.56(2) . ?
C14A C12A 1.66(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C20 1.54(2) . ?
C17 C14 1.551(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.411(19) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C13A 1.58(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C20 1.54(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C19 1.57(2) . ?
C20 H20 0.9800 . ?
C20 C18 1.38(3) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C13A 1.59(3) . ?
C16A C17A 1.54(2) . ?
C19 H19 0.9800 . ?
C19 C16 1.51(2) . ?
C19 C18 1.62(2) . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.38(2) . ?
C8A H8A 0.9300 . ?
C11 H11 0.9300 . ?
C6A H6A 0.9300 . ?
C13A H13A 0.9800 . ?
C13A C12A 1.31(3) . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C14 1.520(18) . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C15A C17A 1.513(19) . ?
C18 H18 0.9300 . ?
C12A H12A 0.9300 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.365(19) . ?
C2A H2A 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.415(18) . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 N6 90.52(19) 5_666 . ?
O2 Co1 O4 160.09(15) 5_666 1_565 ?
O2 Co1 N1 87.87(18) 5_666 8_465 ?
O2 Co1 O3 100.57(17) 5_666 1_565 ?
N6 Co1 O4 93.17(18) . 1_565 ?
N6 Co1 N1 174.39(19) . 8_465 ?
O1 Co1 O2 107.00(18) . 5_666 ?
O1 Co1 N6 95.50(19) . . ?
O1 Co1 O4 92.12(17) . 1_565 ?
O1 Co1 N1 90.10(19) . 8_465 ?
O1 Co1 O3 152.14(18) . 1_565 ?
N1 Co1 O4 86.57(18) 8_465 1_565 ?
O3 Co1 N6 88.12(19) 1_565 . ?
O3 Co1 O4 60.06(15) 1_565 1_565 ?
O3 Co1 N1 86.90(18) 1_565 8_465 ?
C13 O2 Co1 162.9(4) . 5_666 ?
C10 N6 Co1 120.5(6) . . ?
C10 N6 C11 111.1(8) . . ?
C7A N6 Co1 118.3(6) . . ?
C11 N6 Co1 127.0(7) . . ?
C6A N6 Co1 126.2(8) . . ?
C6A N6 C7A 114.6(9) . . ?
C00H O4 Co1 86.4(4) . 1_545 ?
C13 O1 Co1 128.2(4) . . ?
C4A N1 Co1 131.7(7) . 8_566 ?
C4A N1 C1A 110.7(9) . . ?
C5 N1 Co1 118.2(6) . 8_566 ?
C1A N1 Co1 115.4(7) . 8_566 ?
C1 N1 Co1 128.7(7) . 8_566 ?
C1 N1 C5 112.9(8) . . ?
C00H O3 Co1 93.7(3) . 1_545 ?
C6 N4 N5 129.7(5) . . ?
C7 N4 N5 124.9(5) . . ?
C7 N4 C6 105.4(5) . . ?
N4 N5 H5A 110.6 . . ?
N4 N5 H5B 108.7 . . ?
H5A N5 H5B 108.8 . . ?
H15C C15 H15D 108.6 . . ?
H15A C15 H15B 108.3 . . ?
C10A C15 H15C 110.4 . . ?
C10A C15 H15D 110.4 . . ?
C10A C15 C17A 106.9(7) . . ?
C23 C15 H15A 109.9 . . ?
C23 C15 H15B 109.9 . . ?
C23 C15 C14 109.0(7) . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C17A C15 H15C 110.4 . . ?
C17A C15 H15D 110.4 . . ?
C7 N3 N2 107.3(5) . . ?
C3A C3 C6 127.7(7) . . ?
C4 C3 C6 114.3(8) . . ?
C4 C3 C2 119.4(9) . . ?
C2A C3 C6 116.6(7) . . ?
C2A C3 C3A 115.4(8) . . ?
C2 C3 C6 126.3(7) . . ?
C6 N2 N3 107.2(5) . . ?
N4 C6 C3 129.0(6) . . ?
N2 C6 N4 110.1(5) . . ?
N2 C6 C3 120.9(5) . . ?
N4 C7 C8 128.2(6) . . ?
N3 C7 N4 110.0(5) . . ?
N3 C7 C8 121.8(5) . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 C12 114.2(9) . . ?
C12 C8 C7 124.2(8) . . ?
C5A C8 C7 117.2(8) . . ?
C8A C8 C7 121.8(8) . . ?
C8A C8 C5A 120.7(10) . . ?
O4 C00H O3 119.7(5) . . ?
O4 C00H C23 119.9(7) . . ?
O4 C00H C17A 119.8(7) . . ?
O3 C00H C23 118.9(6) . . ?
O3 C00H C17A 117.9(6) . . ?
O2 C13 O1 125.0(5) . . ?
O2 C13 C10A 114.1(6) . . ?
O2 C13 C14 121.2(6) . . ?
O1 C13 C10A 118.0(6) . . ?
O1 C13 C14 113.1(6) . . ?
N1 C4A H4A 116.1 . . ?
N1 C4A C3A 127.8(12) . . ?
C3A C4A H4A 116.1 . . ?
C3 C3A H3A 120.3 . . ?
C4A C3A C3 119.4(12) . . ?
C4A C3A H3A 120.3 . . ?
N6 C10 H10 117.8 . . ?
N6 C10 C9 124.4(11) . . ?
C9 C10 H10 117.8 . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.8(12) . . ?
C5 C4 H4 121.6 . . ?
C15 C10A C9A 111.4(9) . . ?
C13 C10A C15 108.9(8) . . ?
C13 C10A C11A 107.1(9) . . ?
C13 C10A C9A 109.3(9) . . ?
C11A C10A C15 107.9(9) . . ?
C11A C10A C9A 112.1(11) . . ?
C15 C23 C00H 109.6(8) . . ?
C15 C23 C21 108.0(9) . . ?
C22 C23 C15 113.2(10) . . ?
C22 C23 C00H 113.7(10) . . ?
C22 C23 C21 106.0(11) . . ?
C21 C23 C00H 105.8(9) . . ?
C8 C9 C10 122.7(11) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C10A C11A H11A 109.8 . . ?
C10A C11A H11B 109.8 . . ?
C10A C11A C14A 109.6(12) . . ?
H11A C11A H11B 108.2 . . ?
C14A C11A H11A 109.8 . . ?
C14A C11A H11B 109.8 . . ?
N1 C5 C4 126.1(11) . . ?
N1 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
N6 C7A H7A 122.3 . . ?
C8A C7A N6 115.3(12) . . ?
C8A C7A H7A 122.3 . . ?
C11A C14A H14A 114.5 . . ?
C11A C14A C12A 102.8(13) . . ?
C15A C14A C11A 106.1(12) . . ?
C15A C14A H14A 114.5 . . ?
C15A C14A C12A 102.9(13) . . ?
C12A C14A H14A 114.5 . . ?
H17A C17 H17B 108.4 . . ?
C20 C17 H17A 110.0 . . ?
C20 C17 H17B 110.0 . . ?
C20 C17 C14 108.4(12) . . ?
C14 C17 H17A 110.0 . . ?
C14 C17 H17B 110.0 . . ?
C8 C12 H12 121.2 . . ?
C8 C12 C11 117.6(13) . . ?
C11 C12 H12 121.2 . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 108.1 . . ?
C13A C9A C10A 110.7(13) . . ?
C13A C9A H9AA 109.5 . . ?
C13A C9A H9AB 109.5 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C23 C22 C20 111.0(13) . . ?
H22A C22 H22B 108.0 . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.4 . . ?
C23 C21 H21A 108.5 . . ?
C23 C21 H21B 108.5 . . ?
C23 C21 C19 115.0(12) . . ?
H21A C21 H21B 107.5 . . ?
C19 C21 H21A 108.5 . . ?
C19 C21 H21B 108.5 . . ?
C17 C20 H20 110.3 . . ?
C22 C20 C17 108.7(14) . . ?
C22 C20 H20 110.3 . . ?
C18 C20 C17 110.2(15) . . ?
C18 C20 C22 107.0(15) . . ?
C18 C20 H20 110.3 . . ?
H16A C16A H16B 107.5 . . ?
C13A C16A H16A 108.6 . . ?
C13A C16A H16B 108.6 . . ?
C17A C16A H16A 108.6 . . ?
C17A C16A H16B 108.6 . . ?
C17A C16A C13A 114.8(14) . . ?
C21 C19 H19 116.2 . . ?
C21 C19 C18 98.1(12) . . ?
C16 C19 C21 109.3(12) . . ?
C16 C19 H19 116.2 . . ?
C16 C19 C18 98.0(12) . . ?
C18 C19 H19 116.2 . . ?
C8 C5A H5AA 122.2 . . ?
C8 C5A C6A 115.7(14) . . ?
C6A C5A H5AA 122.2 . . ?
C8 C8A C7A 122.7(13) . . ?
C8 C8A H8A 118.6 . . ?
C7A C8A H8A 118.6 . . ?
N6 C11 C12 124.7(13) . . ?
N6 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
N6 C6A C5A 130.8(15) . . ?
N6 C6A H6A 114.6 . . ?
C5A C6A H6A 114.6 . . ?
C9A C13A C16A 103.5(15) . . ?
C9A C13A H13A 113.4 . . ?
C16A C13A H13A 113.4 . . ?
C12A C13A C9A 108.2(18) . . ?
C12A C13A C16A 103.9(18) . . ?
C12A C13A H13A 113.4 . . ?
C19 C16 H16C 107.9 . . ?
C19 C16 H16D 107.9 . . ?
C19 C16 C14 117.5(12) . . ?
H16C C16 H16D 107.2 . . ?
C14 C16 H16C 107.9 . . ?
C14 C16 H16D 107.9 . . ?
C15 C14 C13 108.1(8) . . ?
C15 C14 C17 111.7(9) . . ?
C17 C14 C13 113.7(9) . . ?
C16 C14 C15 108.9(9) . . ?
C16 C14 C13 108.2(9) . . ?
C16 C14 C17 106.1(11) . . ?
C14A C15A H15E 109.0 . . ?
C14A C15A H15F 109.0 . . ?
H15E C15A H15F 107.8 . . ?
C17A C15A C14A 113.1(12) . . ?
C17A C15A H15E 109.0 . . ?
C17A C15A H15F 109.0 . . ?
C00H C17A C15 105.5(8) . . ?
C16A C17A C15 111.9(10) . . ?
C16A C17A C00H 113.7(10) . . ?
C15A C17A C15 107.5(10) . . ?
C15A C17A C00H 109.1(10) . . ?
C15A C17A C16A 108.9(12) . . ?
C20 C18 C19 121.2(16) . . ?
C20 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14A C12A H12A 117.2 . . ?
C13A C12A C14A 126(2) . . ?
C13A C12A H12A 117.2 . . ?
N1 C1A H1A 118.0 . . ?
C2A C1A N1 124.0(13) . . ?
C2A C1A H1A 118.0 . . ?
C3 C2A H2A 120.4 . . ?
C1A C2A C3 119.1(12) . . ?
C1A C2A H2A 120.4 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.6(11) . . ?
C1 C2 H2 120.7 . . ?
N1 C1 C2 125.7(12) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.797(3)
2 0.203(3)

