# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1836519'
loop_
_audit_author_name
_audit_author_address
'Hao Miao' 'NanJing University'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C211 H128 Co12 F144 N24 O62'
_chemical_formula_weight         7434.53

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   24.6425(19)
_cell_length_b                   20.7127(14)
_cell_length_c                   29.4191(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.068(2)
_cell_angle_gamma                90
_cell_volume                     14784.7(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.89

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             7356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.819
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51159
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13023
_reflns_number_gt                9092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+40.6929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13023
_refine_ls_number_parameters     1259
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.79521(3) 0.18804(3) 0.36656(2) 0.02628(16) Uani 1 1 d . . . . .
Co2 Co 0.94038(3) 0.42861(3) 0.35573(2) 0.02598(16) Uani 1 1 d . . . . .
Co3 Co 0.42219(2) 0.33423(3) 0.47569(2) 0.02512(16) Uani 1 1 d . . . . .
C1 C 0.8436(2) 0.0528(2) 0.37196(16) 0.0342(12) Uani 1 1 d . . . . .
H1A H 0.807928 0.039537 0.359751 0.041 Uiso 1 1 calc R U . . .
C2 C 0.8830(2) 0.0066(2) 0.38626(17) 0.0398(13) Uani 1 1 d . . . . .
H2A H 0.874215 -0.037091 0.383423 0.048 Uiso 1 1 calc R U . . .
C3 C 0.9355(2) 0.0258(2) 0.40474(18) 0.0428(13) Uani 1 1 d . . . . .
H3A H 0.962513 -0.004605 0.415263 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9476(2) 0.0906(2) 0.40752(16) 0.0335(11) Uani 1 1 d . . . . .
H4A H 0.983103 0.104505 0.419618 0.040 Uiso 1 1 calc R U . . .
C5 C 0.90665(19) 0.1348(2) 0.39217(14) 0.0252(10) Uani 1 1 d . . . . .
C6 C 0.91520(18) 0.2055(2) 0.39155(13) 0.0215(9) Uani 1 1 d . . . . .
C8 C 0.97020(18) 0.2999(2) 0.39278(14) 0.0226(9) Uani 1 1 d . . . . .
C9 C 0.96694(19) 0.2342(2) 0.40020(14) 0.0244(10) Uani 1 1 d . . . . .
H9A H 0.998421 0.210018 0.410670 0.029 Uiso 1 1 calc R U . . .
C10 C 1.02254(18) 0.3361(2) 0.40033(14) 0.0244(10) Uani 1 1 d . . . . .
C11 C 1.07171(19) 0.3115(2) 0.42350(14) 0.0287(10) Uani 1 1 d . . . . .
H11A H 1.073382 0.269777 0.435413 0.034 Uiso 1 1 calc R U . . .
C12 C 1.1183(2) 0.3494(2) 0.42874(15) 0.0319(11) Uani 1 1 d . . . . .
H12A H 1.151794 0.333606 0.444257 0.038 Uiso 1 1 calc R U . . .
C13 C 1.1149(2) 0.4106(2) 0.41092(16) 0.0361(12) Uani 1 1 d . . . . .
H13A H 1.145987 0.436781 0.414039 0.043 Uiso 1 1 calc R U . . .
C14 C 1.06447(19) 0.4328(2) 0.38818(16) 0.0331(11) Uani 1 1 d . . . . .
H14A H 1.062309 0.474406 0.376047 0.040 Uiso 1 1 calc R U . . .
C15 C 0.87547(18) 0.30431(19) 0.37243(13) 0.0208(9) Uani 1 1 d . . . . .
C16 C 0.82533(19) 0.3437(2) 0.35820(14) 0.0241(10) Uani 1 1 d . . . . .
C17 C 0.7654(2) 0.4311(2) 0.33378(17) 0.0408(13) Uani 1 1 d . . . . .
C18 C 0.7680(3) 0.4793(3) 0.3738(2) 0.0616(17) Uani 1 1 d . . . . .
H18A H 0.732683 0.499560 0.372275 0.092 Uiso 1 1 calc R U . . .
H18B H 0.777578 0.456868 0.402622 0.092 Uiso 1 1 calc R U . . .
H18C H 0.795308 0.511585 0.371430 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7524(3) 0.4659(3) 0.2876(2) 0.0617(18) Uani 1 1 d . . . . .
H19A H 0.716113 0.484232 0.284046 0.093 Uiso 1 1 calc R U . . .
H19B H 0.778869 0.499645 0.286678 0.093 Uiso 1 1 calc R U . . .
H19C H 0.753974 0.435796 0.263102 0.093 Uiso 1 1 calc R U . . .
C20 C 0.7303(2) 0.3703(2) 0.33762(16) 0.0349(12) Uani 1 1 d . . . . .
C21 C 0.6843(2) 0.3785(3) 0.36556(18) 0.0474(14) Uani 1 1 d . . . . .
H21A H 0.656780 0.407095 0.349537 0.071 Uiso 1 1 calc R U . . .
H21B H 0.668054 0.337276 0.369539 0.071 Uiso 1 1 calc R U . . .
H21C H 0.699177 0.396410 0.395246 0.071 Uiso 1 1 calc R U . . .
C22 C 0.7086(2) 0.3375(3) 0.29190(17) 0.0484(14) Uani 1 1 d . . . . .
H22A H 0.680353 0.363736 0.274310 0.073 Uiso 1 1 calc R U . . .
H22B H 0.738128 0.331739 0.274918 0.073 Uiso 1 1 calc R U . . .
H22C H 0.693455 0.296113 0.297583 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7539(4) 0.1442(3) 0.2440(2) 0.066(2) Uani 1 1 d . . . . .
C24 C 0.7875(2) 0.2048(2) 0.25825(16) 0.0377(12) Uani 1 1 d . . . . .
C25 C 0.8028(2) 0.2406(2) 0.22290(16) 0.0405(13) Uani 1 1 d . . . . .
H25A H 0.790753 0.227634 0.192549 0.049 Uiso 1 1 calc R U . . .
C26 C 0.8358(2) 0.2958(2) 0.23136(16) 0.0413(13) Uani 1 1 d . . . . .
C27 C 0.8474(3) 0.3326(3) 0.1894(2) 0.0630(19) Uani 1 1 d . . . . .
C28 C 0.9087(3) 0.5351(3) 0.4742(2) 0.0653(19) Uani 1 1 d . . . . .
C29 C 0.9240(2) 0.5228(3) 0.42703(18) 0.0427(13) Uani 1 1 d . . . . .
C30 C 0.9348(2) 0.5756(3) 0.4003(2) 0.0510(15) Uani 1 1 d . . . . .
H30A H 0.931201 0.616773 0.411994 0.061 Uiso 1 1 calc R U . . .
C31 C 0.9502(2) 0.5703(2) 0.35807(18) 0.0379(12) Uani 1 1 d . . . . .
C32 C 0.9574(3) 0.6324(2) 0.3313(2) 0.0546(16) Uani 1 1 d . . . . .
C33 C 0.6369(3) 0.0994(4) 0.3529(2) 0.0639(18) Uani 1 1 d . . . . .
C34 C 0.6915(2) 0.1264(2) 0.37817(17) 0.0331(11) Uani 1 1 d . . . . .
C35 C 0.6993(2) 0.1328(2) 0.42528(18) 0.0379(12) Uani 1 1 d . . . . .
H35A H 0.670353 0.122781 0.440519 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7491(2) 0.1536(2) 0.45121(17) 0.0339(12) Uani 1 1 d . . . . .
C37 C 0.7544(3) 0.1527(3) 0.5038(2) 0.0497(15) Uani 1 1 d . . . . .
C43 C 0.3806(3) 0.3144(3) 0.32815(19) 0.0601(18) Uani 1 1 d . . . . .
C44 C 0.3808(2) 0.2995(2) 0.37878(16) 0.0413(14) Uani 1 1 d . . . . .
C45 C 0.3405(2) 0.2593(2) 0.38963(17) 0.0458(14) Uani 1 1 d . . . . .
H45A H 0.316769 0.239738 0.365465 0.055 Uiso 1 1 calc R U . . .
C46 C 0.3329(2) 0.2459(2) 0.43449(17) 0.0364(12) Uani 1 1 d . . . . .
C47 C 0.2840(2) 0.2019(3) 0.4396(2) 0.0500(15) Uani 1 1 d . . . . .
C48 C 0.2735(2) 0.4453(3) 0.4645(2) 0.0464(14) Uani 1 1 d . . . . .
C49 C 0.32837(19) 0.4159(2) 0.48891(17) 0.0301(11) Uani 1 1 d . . . . .
C50 C 0.3354(2) 0.4070(2) 0.53602(17) 0.0323(11) Uani 1 1 d . . . . .
H50A H 0.308136 0.421409 0.551823 0.039 Uiso 1 1 calc R U . . .
C51 C 0.38168(19) 0.3772(2) 0.56047(15) 0.0285(10) Uani 1 1 d . . . . .
C52 C 0.3881(2) 0.3758(3) 0.61290(18) 0.0434(13) Uani 1 1 d . . . . .
C53 C 0.5575(2) 0.1986(3) 0.4869(2) 0.0453(14) Uani 1 1 d . . . . .
C54 C 0.5279(2) 0.2641(2) 0.48455(15) 0.0310(11) Uani 1 1 d . . . . .
C55 C 0.5586(2) 0.3182(2) 0.47793(18) 0.0417(13) Uani 1 1 d . . . . .
H55A H 0.595663 0.313017 0.476055 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5362(2) 0.3800(2) 0.47397(16) 0.0339(11) Uani 1 1 d . . . . .
C57 C 0.5751(2) 0.4348(3) 0.4668(2) 0.0509(15) Uani 1 1 d . . . . .
N4 N 0.86955(15) 0.24151(16) 0.37945(11) 0.0205(8) Uani 1 1 d . . . . .
N5 N 0.92406(14) 0.33469(16) 0.37741(11) 0.0210(8) Uani 1 1 d . . . . .
N2 N 0.82209(17) 0.40248(18) 0.33935(12) 0.0315(9) Uani 1 1 d . . . . .
N3 N 0.85447(16) 0.11600(16) 0.37494(12) 0.0268(9) Uani 1 1 d . . . . .
N1 N 0.77368(16) 0.32589(17) 0.36219(12) 0.0273(9) Uani 1 1 d . . . . .
N6 N 1.01847(15) 0.39673(16) 0.38295(12) 0.0249(8) Uani 1 1 d . . . . .
O1 O 0.95050(15) 0.39333(15) 0.29013(10) 0.0391(8) Uani 1 1 d . . . . .
O1W O 1.000000 0.4946(2) 0.250000 0.0632(17) Uani 1 2 d S T P . .
H1WA H 0.982180 0.510604 0.225190 0.076 Uiso 1 1 d R U . . .
O2 O 0.86026(14) 0.43646(16) 0.32698(12) 0.0420(9) Uani 1 1 d . . . . .
O3 O 0.75927(13) 0.27349(14) 0.38041(11) 0.0332(8) Uani 1 1 d . . . . .
O4 O 0.95822(14) 0.52018(14) 0.33637(11) 0.0342(8) Uani 1 1 d . . . . .
O5 O 0.92496(14) 0.46413(16) 0.41647(11) 0.0379(8) Uani 1 1 d . . . . .
O6 O 0.79108(13) 0.17062(15) 0.43672(10) 0.0341(8) Uani 1 1 d . . . . .
O7 O 0.72443(14) 0.13943(16) 0.35138(11) 0.0378(8) Uani 1 1 d . . . . .
O8 O 0.79702(14) 0.21618(15) 0.30031(10) 0.0359(8) Uani 1 1 d . . . . .
O9 O 0.85848(17) 0.31834(18) 0.26904(12) 0.0524(10) Uani 1 1 d . . . . .
O10 O 0.35990(12) 0.40160(14) 0.46185(11) 0.0307(7) Uani 1 1 d . . . . .
O11 O 0.42089(12) 0.35054(14) 0.54521(10) 0.0275(7) Uani 1 1 d . . . . .
O12 O 0.48816(13) 0.39669(15) 0.47576(11) 0.0320(7) Uani 1 1 d . . . . .
O13 O 0.47880(13) 0.26133(14) 0.48966(10) 0.0310(7) Uani 1 1 d . . . . .
O14 O 0.41803(14) 0.32849(15) 0.40557(11) 0.0374(8) Uani 1 1 d . . . . .
O15 O 0.36013(13) 0.26561(14) 0.47200(11) 0.0327(8) Uani 1 1 d . . . . .
F1 F 0.99304(17) 0.62635(16) 0.30387(14) 0.0778(12) Uani 1 1 d . . . . .
F2 F 0.9729(2) 0.68118(16) 0.35918(16) 0.1104(17) Uani 1 1 d . . . . .
F3 F 0.91068(18) 0.6481(2) 0.30616(19) 0.1179(19) Uani 1 1 d . . . . .
F4 F 0.8928(4) 0.5979(3) 0.4779(2) 0.108(3) Uani 0.725(6) 1 d D U P A 1
F4A F 0.8614(9) 0.5341(13) 0.4751(11) 0.092(6) Uani 0.275(6) 1 d D U P A 2
F5 F 0.8661(4) 0.5012(5) 0.4801(4) 0.108(4) Uani 0.725(6) 1 d D U P A 1
F5A F 0.9311(9) 0.4827(10) 0.5070(7) 0.101(6) Uani 0.275(6) 1 d D U P A 2
F6 F 0.9482(3) 0.5258(5) 0.5062(2) 0.088(3) Uani 0.725(6) 1 d D U P A 1
F6A F 0.9363(10) 0.5833(10) 0.4975(6) 0.094(5) Uani 0.275(6) 1 d D U P A 2
F7 F 0.7936(4) 0.1925(5) 0.5254(7) 0.069(3) Uani 0.725(6) 1 d D U P A 1
F7A F 0.7147(10) 0.1963(10) 0.5104(9) 0.078(6) Uani 0.275(6) 1 d D U P A 2
F8 F 0.7096(3) 0.1668(4) 0.5194(3) 0.075(2) Uani 0.725(6) 1 d D U P A 1
F8A F 0.7405(10) 0.0995(9) 0.5180(9) 0.083(5) Uani 0.275(6) 1 d D U P A 2
F9 F 0.7704(3) 0.0933(4) 0.5201(3) 0.074(2) Uani 0.725(6) 1 d D U P A 1
F9A F 0.7995(10) 0.1735(14) 0.5232(18) 0.069(6) Uani 0.275(6) 1 d D U P A 2
F10 F 0.59970(14) 0.08942(19) 0.37960(13) 0.0736(11) Uani 1 1 d . . . . .
F11 F 0.61573(18) 0.1346(3) 0.31836(18) 0.143(3) Uani 1 1 d . . . . .
F12 F 0.6454(2) 0.0422(3) 0.33510(18) 0.127(2) Uani 1 1 d . . . . .
F13 F 0.77212(18) 0.09464(15) 0.27091(11) 0.0746(12) Uani 1 1 d . . . . .
F14 F 0.7532(2) 0.12693(19) 0.20038(12) 0.118(2) Uani 1 1 d . . . . .
F15 F 0.70127(19) 0.1522(2) 0.24921(15) 0.0947(15) Uani 1 1 d . . . . .
F16 F 0.8193(3) 0.3142(4) 0.1492(3) 0.081(3) Uani 0.725(6) 1 d D U P A 1
F16A F 0.8006(9) 0.3775(11) 0.1782(7) 0.116(6) Uani 0.275(6) 1 d D U P A 2
F17 F 0.8388(6) 0.3940(3) 0.1928(3) 0.120(4) Uani 0.725(6) 1 d D U P A 1
F17A F 0.8866(10) 0.3697(12) 0.1946(7) 0.094(6) Uani 0.275(6) 1 d D U P A 2
F18 F 0.9018(3) 0.3271(5) 0.1865(2) 0.101(3) Uani 0.725(6) 1 d D U P A 1
F18A F 0.8423(11) 0.2979(12) 0.1538(9) 0.103(6) Uani 0.275(6) 1 d D U P A 2
F19 F 0.4299(3) 0.4143(4) 0.6308(4) 0.083(3) Uani 0.725(6) 1 d D U P A 1
F19A F 0.3573(10) 0.4167(12) 0.6282(15) 0.076(6) Uani 0.275(6) 1 d D U P A 2
F20 F 0.4012(4) 0.3185(4) 0.6298(3) 0.083(3) Uani 0.725(6) 1 d D U P A 1
F20A F 0.4382(8) 0.3843(11) 0.6333(10) 0.070(5) Uani 0.275(6) 1 d D U P A 2
F21 F 0.3451(3) 0.3958(5) 0.6301(5) 0.070(3) Uani 0.725(6) 1 d D U P A 1
F21A F 0.3735(8) 0.3168(10) 0.6260(10) 0.067(5) Uani 0.275(6) 1 d D U P A 2
F22 F 0.28196(14) 0.49935(18) 0.44320(14) 0.0799(12) Uani 1 1 d . . . . .
F23 F 0.24856(15) 0.4042(2) 0.43261(15) 0.0912(14) Uani 1 1 d . . . . .
F24 F 0.23818(13) 0.45782(17) 0.49141(12) 0.0638(10) Uani 1 1 d . . . . .
F25 F 0.2359(4) 0.2284(4) 0.4223(3) 0.082(3) Uani 0.725(6) 1 d D U P A 1
F25A F 0.2648(9) 0.1740(10) 0.4013(6) 0.081(5) Uani 0.275(6) 1 d D U P A 2
F26 F 0.2846(4) 0.1463(3) 0.4168(3) 0.091(3) Uani 0.725(6) 1 d D U P A 1
F26A F 0.2933(12) 0.1689(12) 0.4734(7) 0.084(9) Uani 0.275(6) 1 d D U P A 2
F27 F 0.2807(5) 0.1871(5) 0.4827(3) 0.072(3) Uani 0.725(6) 1 d D U P A 1
F27A F 0.2418(9) 0.2441(10) 0.4433(8) 0.078(5) Uani 0.275(6) 1 d D U P A 2
F28 F 0.35188(19) 0.27351(16) 0.29930(10) 0.0787(13) Uani 1 1 d . . . . .
F29 F 0.4307(2) 0.3148(2) 0.31818(13) 0.1035(16) Uani 1 1 d . . . . .
F30 F 0.3592(2) 0.37233(16) 0.31805(11) 0.1121(19) Uani 1 1 d . . . . .
F31 F 0.5943(3) 0.4300(3) 0.4303(2) 0.076(2) Uani 0.725(6) 1 d D U P A 1
F31A F 0.6258(6) 0.4258(8) 0.4716(7) 0.076(4) Uani 0.275(6) 1 d D U P A 2
F32 F 0.5534(6) 0.4923(9) 0.4701(4) 0.072(3) Uani 0.725(6) 1 d D U P A 1
F32A F 0.5636(7) 0.4463(9) 0.4150(6) 0.073(5) Uani 0.275(6) 1 d D U P A 2
F33 F 0.6207(2) 0.4340(3) 0.5026(2) 0.0631(16) Uani 0.725(6) 1 d D U P A 1
F33A F 0.5614(16) 0.491(2) 0.4794(11) 0.058(6) Uani 0.275(6) 1 d D U P A 2
F34 F 0.6034(3) 0.1993(5) 0.5207(3) 0.056(2) Uani 0.725(6) 1 d D U P A 1
F34A F 0.5849(10) 0.1858(13) 0.5222(6) 0.061(5) Uani 0.275(6) 1 d D U P A 2
F35 F 0.5708(3) 0.1804(3) 0.4500(2) 0.069(2) Uani 0.725(6) 1 d D U P A 1
F35A F 0.5970(8) 0.2033(8) 0.4548(7) 0.063(5) Uani 0.275(6) 1 d D U P A 2
F36 F 0.5272(2) 0.1508(2) 0.5024(2) 0.0651(16) Uani 0.725(6) 1 d D U P A 1
F36A F 0.5249(6) 0.1562(7) 0.4660(8) 0.082(5) Uani 0.275(6) 1 d D U P A 2
C1_1 C 1.0323(9) 0.2052(13) 0.2208(7) 0.088(5) Uani 0.25 1 d D U P B -1
H1A_1 H 1.061099 0.235331 0.218089 0.132 Uiso 0.25 1 calc R U P B -1
H1B_1 H 1.047456 0.162500 0.225237 0.132 Uiso 0.25 1 calc R U P B -1
H1C_1 H 1.005046 0.206166 0.193123 0.132 Uiso 0.25 1 calc R U P B -1
C2_1 C 1.0064(7) 0.2229(8) 0.2606(5) 0.093(5) Uani 0.25 1 d D U P B -1
H2A_1 H 0.992989 0.266780 0.255728 0.111 Uiso 0.25 1 calc R U P B -1
H2AB_1 H 1.035171 0.223349 0.287669 0.111 Uiso 0.25 1 calc R U P B -1
C3_1 C 0.9608(8) 0.1833(6) 0.2717(8) 0.093(5) Uani 0.25 1 d D U P B -1
H3A_1 H 0.961202 0.187022 0.304591 0.111 Uiso 0.25 1 calc R U P B -1
H3AB_1 H 0.926590 0.202538 0.256202 0.111 Uiso 0.25 1 calc R U P B -1
C4_1 C 0.9589(7) 0.1141(5) 0.2601(8) 0.099(5) Uani 0.25 1 d D U P B -1
H4A_1 H 0.963669 0.110323 0.228179 0.118 Uiso 0.25 1 calc R U P B -1
H4AB_1 H 0.990793 0.094003 0.278768 0.118 Uiso 0.25 1 calc R U P B -1
C5_1 C 0.9104(6) 0.0751(6) 0.2654(9) 0.103(5) Uani 0.25 1 d D U P B -1
H5A_1 H 0.879974 0.089551 0.242193 0.123 Uiso 0.25 1 calc R U P B -1
H5AB_1 H 0.901073 0.085654 0.295240 0.123 Uiso 0.25 1 calc R U P B -1
C6_1 C 0.9126(8) 0.0042(6) 0.2624(7) 0.106(5) Uani 0.25 1 d D U P B -1
H6A_1 H 0.924184 -0.011964 0.293521 0.128 Uiso 0.25 1 calc R U P B -1
H6AB_1 H 0.875151 -0.010767 0.252192 0.128 Uiso 0.25 1 calc R U P B -1
C7_1 C 0.9473(10) -0.0278(11) 0.2330(8) 0.111(6) Uani 0.25 1 d D U P B -1
H7A_1 H 0.979767 -0.044775 0.252067 0.166 Uiso 0.25 1 calc R U P B -1
H7B_1 H 0.957684 0.002986 0.211724 0.166 Uiso 0.25 1 calc R U P B -1
H7C_1 H 0.926958 -0.062353 0.216237 0.166 Uiso 0.25 1 calc R U P B -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 O7 1.996(3) . ?
Co1 O8 2.042(3) . ?
Co1 O3 2.051(3) . ?
Co1 N3 2.072(4) . ?
Co1 O6 2.115(3) . ?
Co1 N4 2.117(3) . ?
Co2 O2 2.014(4) . ?
Co2 O5 2.029(3) . ?
Co2 O4 2.050(3) . ?
Co2 N6 2.059(4) . ?
Co2 N5 2.108(3) . ?
Co2 O1 2.119(3) . ?
Co3 O14 2.051(3) . ?
Co3 O13 2.048(3) . ?
Co3 O10 2.062(3) . ?
Co3 O15 2.077(3) . ?
Co3 O12 2.077(3) . ?
Co3 O11 2.079(3) . ?
C1 N3 1.336(6) . ?
C1 C2 1.378(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4A 0.9300 . ?
C5 N3 1.354(6) . ?
C5 C6 1.480(6) . ?
C6 N4 1.345(5) . ?
C6 C9 1.390(6) . ?
C8 N5 1.355(5) . ?
C8 C9 1.382(6) . ?
C8 C10 1.475(6) . ?
C9 H9A 0.9300 . ?
C10 N6 1.353(5) . ?
C10 C11 1.380(6) . ?
C11 C12 1.378(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.383(7) . ?
C13 H13A 0.9300 . ?
C14 N6 1.344(6) . ?
C14 H14A 0.9300 . ?
C15 N4 1.329(5) . ?
C15 N5 1.338(5) . ?
C15 C16 1.479(6) . ?
C16 N2 1.335(5) . ?
C16 N1 1.350(6) . ?
C17 N2 1.499(6) . ?
C17 C19 1.521(7) . ?
C17 C18 1.536(7) . ?
C17 C20 1.542(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N1 1.497(6) . ?
C20 C21 1.521(7) . ?
C20 C22 1.520(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 F14 1.329(7) . ?
C23 F13 1.325(7) . ?
C23 F15 1.342(9) . ?
C23 C24 1.522(7) . ?
C24 O8 1.241(5) . ?
C24 C25 1.383(7) . ?
C25 C26 1.400(7) . ?
C25 H25A 0.9300 . ?
C26 O9 1.242(6) . ?
C26 C27 1.519(7) . ?
C27 F17A 1.222(17) . ?
C27 F18A 1.26(2) . ?
C27 F17 1.297(9) . ?
C27 F16 1.318(10) . ?
C27 F18 1.364(10) . ?
C27 F16A 1.47(2) . ?
C28 F4A 1.17(2) . ?
C28 F6 1.244(9) . ?
C28 F5 1.298(11) . ?
C28 F6A 1.329(16) . ?
C28 F4 1.369(9) . ?
C28 F5A 1.49(2) . ?
C28 C29 1.522(8) . ?
C29 O5 1.256(6) . ?
C29 C30 1.399(8) . ?
C30 C31 1.366(7) . ?
C30 H30A 0.9300 . ?
C31 O4 1.253(5) . ?
C31 C32 1.534(7) . ?
C32 F1 1.299(7) . ?
C32 F3 1.297(7) . ?
C32 F2 1.315(7) . ?
C33 F11 1.284(8) . ?
C33 F10 1.324(7) . ?
C33 F12 1.326(8) . ?
C33 C34 1.525(8) . ?
C34 O7 1.256(6) . ?
C34 C35 1.372(7) . ?
C35 C36 1.396(7) . ?
C35 H35A 0.9300 . ?
C36 O6 1.236(5) . ?
C36 C37 1.529(7) . ?
C37 F9A 1.24(3) . ?
C37 F8A 1.25(2) . ?
C37 F8 1.301(9) . ?
C37 F7 1.343(12) . ?
C37 F9 1.354(9) . ?
C37 F7A 1.37(2) . ?
C43 F28 1.316(7) . ?
C43 F29 1.317(8) . ?
C43 F30 1.323(7) . ?
C43 C44 1.521(7) . ?
C44 O14 1.253(6) . ?
C44 C45 1.377(8) . ?
C45 C46 1.392(7) . ?
C45 H45A 0.9300 . ?
C46 O15 1.255(5) . ?
C46 C47 1.539(7) . ?
C47 F26A 1.196(19) . ?
C47 F25A 1.282(17) . ?
C47 F27 1.320(10) . ?
C47 F25 1.324(9) . ?
C47 F26 1.335(8) . ?
C47 F27A 1.38(2) . ?
C48 F24 1.301(6) . ?
C48 F22 1.317(6) . ?
C48 F23 1.336(7) . ?
C48 C49 1.541(7) . ?
C49 O10 1.241(5) . ?
C49 C50 1.379(7) . ?
C50 C51 1.383(6) . ?
C50 H50A 0.9300 . ?
C51 O11 1.262(5) . ?
C51 C52 1.523(7) . ?
C52 F19A 1.27(3) . ?
C52 F20A 1.29(2) . ?
C52 F20 1.305(10) . ?
C52 F21 1.319(11) . ?
C52 F19 1.336(10) . ?
C52 F21A 1.35(2) . ?
C53 F34A 1.17(2) . ?
C53 F35 1.248(8) . ?
C53 F36A 1.273(14) . ?
C53 F36 1.366(8) . ?
C53 F34 1.369(9) . ?
C53 F35A 1.474(18) . ?
C53 C54 1.536(7) . ?
C54 O13 1.247(5) . ?
C54 C55 1.385(7) . ?
C55 C56 1.392(7) . ?
C55 H55A 0.9300 . ?
C56 O12 1.242(5) . ?
C56 C57 1.524(7) . ?
C57 F31A 1.245(15) . ?
C57 F31 1.251(8) . ?
C57 F33A 1.28(3) . ?
C57 F32 1.316(13) . ?
C57 F33 1.401(8) . ?
C57 F32A 1.519(19) . ?
N2 O2 1.278(5) . ?
N1 O3 1.288(4) . ?
O1W H1WA 0.8502 . ?
O1W H1WA 0.8502 2_755 ?
C1_1 C2_1 1.473(6) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 C3_1 1.473(6) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 C4_1 1.473(6) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?
C4_1 C5_1 1.473(6) . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4AB_1 0.9700 . ?
C5_1 C6_1 1.473(6) . ?
C5_1 H5A_1 0.9700 . ?
C5_1 H5AB_1 0.9700 . ?
C6_1 C7_1 1.473(6) . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6AB_1 0.9700 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7B_1 0.9600 . ?
C7_1 H7C_1 0.9600 . ?

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
O7 Co1 O8 95.42(13) . . ?
O7 Co1 O3 95.11(13) . . ?
O8 Co1 O3 91.46(13) . . ?
O7 Co1 N3 103.50(14) . . ?
O8 Co1 N3 100.75(14) . . ?
O3 Co1 N3 156.54(14) . . ?
O7 Co1 O6 86.73(13) . . ?
O8 Co1 O6 173.09(13) . . ?
O3 Co1 O6 81.80(12) . . ?
N3 Co1 O6 85.08(13) . . ?
O7 Co1 N4 177.27(13) . . ?
O8 Co1 N4 81.90(12) . . ?
O3 Co1 N4 84.45(13) . . ?
N3 Co1 N4 77.63(14) . . ?
O6 Co1 N4 95.86(12) . . ?
O2 Co2 O5 91.13(14) . . ?
O2 Co2 O4 92.90(13) . . ?
O5 Co2 O4 89.51(13) . . ?
O2 Co2 N6 165.91(14) . . ?
O5 Co2 N6 94.59(14) . . ?
O4 Co2 N6 100.00(14) . . ?
O2 Co2 N5 88.67(13) . . ?
O5 Co2 N5 89.61(13) . . ?
O4 Co2 N5 178.22(14) . . ?
N6 Co2 N5 78.53(14) . . ?
O2 Co2 O1 84.73(14) . . ?
O5 Co2 O1 175.81(14) . . ?
O4 Co2 O1 90.04(12) . . ?
N6 Co2 O1 89.59(14) . . ?
N5 Co2 O1 90.94(12) . . ?
O14 Co3 O13 94.11(12) . . ?
O14 Co3 O10 86.34(13) . . ?
O13 Co3 O10 174.94(13) . . ?
O14 Co3 O15 90.05(13) . . ?
O13 Co3 O15 88.59(13) . . ?
O10 Co3 O15 86.37(12) . . ?
O14 Co3 O12 86.48(13) . . ?
O13 Co3 O12 87.34(13) . . ?
O10 Co3 O12 97.71(12) . . ?
O15 Co3 O12 174.45(13) . . ?
O14 Co3 O11 172.94(12) . . ?
O13 Co3 O11 92.83(12) . . ?
O10 Co3 O11 86.86(12) . . ?
O15 Co3 O11 91.42(12) . . ?
O12 Co3 O11 92.55(12) . . ?
N3 C1 C2 122.5(5) . . ?
N3 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N3 C5 C4 121.6(4) . . ?
N3 C5 C6 114.1(4) . . ?
C4 C5 C6 124.3(4) . . ?
N4 C6 C9 120.6(4) . . ?
N4 C6 C5 116.0(4) . . ?
C9 C6 C5 123.3(4) . . ?
N5 C8 C9 120.5(4) . . ?
N5 C8 C10 116.1(4) . . ?
C9 C8 C10 123.4(4) . . ?
C8 C9 C6 118.0(4) . . ?
C8 C9 H9A 121.0 . . ?
C6 C9 H9A 121.0 . . ?
N6 C10 C11 122.0(4) . . ?
N6 C10 C8 114.2(4) . . ?
C11 C10 C8 123.8(4) . . ?
C10 C11 C12 119.1(4) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
N6 C14 C13 122.6(4) . . ?
N6 C14 H14A 118.7 . . ?
C13 C14 H14A 118.7 . . ?
N4 C15 N5 124.3(4) . . ?
N4 C15 C16 118.3(4) . . ?
N5 C15 C16 117.3(4) . . ?
N2 C16 N1 107.2(4) . . ?
N2 C16 C15 127.4(4) . . ?
N1 C16 C15 125.4(4) . . ?
N2 C17 C19 109.4(4) . . ?
N2 C17 C18 105.1(4) . . ?
C19 C17 C18 110.4(5) . . ?
N2 C17 C20 101.1(4) . . ?
C19 C17 C20 114.8(4) . . ?
C18 C17 C20 115.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 110.1(4) . . ?
N1 C20 C22 105.3(4) . . ?
C21 C20 C22 110.3(4) . . ?
N1 C20 C17 100.1(4) . . ?
C21 C20 C17 115.4(4) . . ?
C22 C20 C17 114.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F14 C23 F13 108.3(6) . . ?
F14 C23 F15 107.1(6) . . ?
F13 C23 F15 105.1(5) . . ?
F14 C23 C24 113.7(5) . . ?
F13 C23 C24 111.2(5) . . ?
F15 C23 C24 110.9(6) . . ?
O8 C24 C25 128.2(5) . . ?
O8 C24 C23 115.5(4) . . ?
C25 C24 C23 116.3(4) . . ?
C24 C25 C26 122.1(4) . . ?
C24 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
O9 C26 C25 128.5(5) . . ?
O9 C26 C27 114.7(5) . . ?
C25 C26 C27 116.8(5) . . ?
F17A C27 F18A 115.2(17) . . ?
F17 C27 F16 106.5(8) . . ?
F17 C27 F18 105.2(8) . . ?
F16 C27 F18 106.7(7) . . ?
F17A C27 F16A 101.5(13) . . ?
F18A C27 F16A 102.4(12) . . ?
F17A C27 C26 118.1(10) . . ?
F18A C27 C26 112.6(15) . . ?
F17 C27 C26 111.9(6) . . ?
F16 C27 C26 116.1(6) . . ?
F18 C27 C26 109.8(6) . . ?
F16A C27 C26 104.3(10) . . ?
F6 C28 F5 111.1(9) . . ?
F4A C28 F6A 115.1(15) . . ?
F6 C28 F4 106.5(7) . . ?
F5 C28 F4 104.8(8) . . ?
F4A C28 F5A 103.4(15) . . ?
F6A C28 F5A 96.6(12) . . ?
F4A C28 C29 115.0(17) . . ?
F6 C28 C29 112.2(6) . . ?
F5 C28 C29 111.4(7) . . ?
F6A C28 C29 114.2(9) . . ?
F4 C28 C29 110.5(6) . . ?
F5A C28 C29 110.2(9) . . ?
O5 C29 C30 127.1(5) . . ?
O5 C29 C28 113.9(5) . . ?
C30 C29 C28 119.0(5) . . ?
C31 C30 C29 124.0(5) . . ?
C31 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?
O4 C31 C30 128.6(5) . . ?
O4 C31 C32 113.0(5) . . ?
C30 C31 C32 118.4(5) . . ?
F1 C32 F3 107.4(6) . . ?
F1 C32 F2 107.9(6) . . ?
F3 C32 F2 107.1(5) . . ?
F1 C32 C31 112.9(5) . . ?
F3 C32 C31 109.5(5) . . ?
F2 C32 C31 111.8(5) . . ?
F11 C33 F10 109.3(6) . . ?
F11 C33 F12 105.4(6) . . ?
F10 C33 F12 105.6(5) . . ?
F11 C33 C34 112.3(5) . . ?
F10 C33 C34 114.2(5) . . ?
F12 C33 C34 109.4(6) . . ?
O7 C34 C35 128.4(5) . . ?
O7 C34 C33 112.6(5) . . ?
C35 C34 C33 119.0(5) . . ?
C34 C35 C36 122.5(5) . . ?
C34 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
O6 C36 C35 127.5(5) . . ?
O6 C36 C37 115.1(5) . . ?
C35 C36 C37 117.3(5) . . ?
F9A C37 F8A 115(2) . . ?
F8 C37 F7 106.2(8) . . ?
F8 C37 F9 106.9(6) . . ?
F7 C37 F9 104.4(8) . . ?
F9A C37 F7A 108.1(16) . . ?
F8A C37 F7A 106.9(13) . . ?
F9A C37 C36 112(2) . . ?
F8A C37 C36 111.8(12) . . ?
F8 C37 C36 115.4(6) . . ?
F7 C37 C36 113.4(9) . . ?
F9 C37 C36 109.7(6) . . ?
F7A C37 C36 101.5(11) . . ?
F28 C43 F29 106.2(5) . . ?
F28 C43 F30 106.9(5) . . ?
F29 C43 F30 107.3(6) . . ?
F28 C43 C44 114.2(5) . . ?
F29 C43 C44 112.2(5) . . ?
F30 C43 C44 109.7(5) . . ?
O14 C44 C45 128.5(5) . . ?
O14 C44 C43 113.3(5) . . ?
C45 C44 C43 118.2(5) . . ?
C44 C45 C46 124.2(5) . . ?
C44 C45 H45A 117.9 . . ?
C46 C45 H45A 117.9 . . ?
O15 C46 C45 129.0(5) . . ?
O15 C46 C47 114.5(5) . . ?
C45 C46 C47 116.5(5) . . ?
F26A C47 F25A 117.5(15) . . ?
F27 C47 F25 105.3(8) . . ?
F27 C47 F26 106.8(7) . . ?
F25 C47 F26 104.6(6) . . ?
F26A C47 F27A 109.5(16) . . ?
F25A C47 F27A 100.9(11) . . ?
F26A C47 C46 112.4(14) . . ?
F25A C47 C46 110.9(10) . . ?
F27 C47 C46 114.3(7) . . ?
F25 C47 C46 112.4(6) . . ?
F26 C47 C46 112.6(6) . . ?
F27A C47 C46 104.3(11) . . ?
F24 C48 F22 107.4(4) . . ?
F24 C48 F23 106.2(5) . . ?
F22 C48 F23 107.4(5) . . ?
F24 C48 C49 114.9(5) . . ?
F22 C48 C49 111.1(4) . . ?
F23 C48 C49 109.4(4) . . ?
O10 C49 C50 129.1(4) . . ?
O10 C49 C48 113.1(4) . . ?
C50 C49 C48 117.8(4) . . ?
C51 C50 C49 121.9(4) . . ?
C51 C50 H50A 119.0 . . ?
C49 C50 H50A 119.0 . . ?
O11 C51 C50 128.6(4) . . ?
O11 C51 C52 113.7(4) . . ?
C50 C51 C52 117.7(4) . . ?
F19A C52 F20A 109.2(17) . . ?
F20 C52 F21 107.5(7) . . ?
F20 C52 F19 105.7(7) . . ?
F21 C52 F19 106.1(7) . . ?
F19A C52 F21A 107.2(15) . . ?
F20A C52 F21A 105.9(14) . . ?
F19A C52 C51 112.6(19) . . ?
F20A C52 C51 113.0(14) . . ?
F20 C52 C51 112.2(6) . . ?
F21 C52 C51 115.7(8) . . ?
F19 C52 C51 109.0(7) . . ?
F21A C52 C51 108.7(13) . . ?
F34A C53 F36A 119.3(15) . . ?
F35 C53 F36 108.3(6) . . ?
F35 C53 F34 109.0(7) . . ?
F36 C53 F34 101.4(6) . . ?
F34A C53 F35A 104.0(12) . . ?
F36A C53 F35A 99.6(11) . . ?
F34A C53 C54 115.9(14) . . ?
F35 C53 C54 115.1(6) . . ?
F36A C53 C54 109.5(8) . . ?
F36 C53 C54 111.8(5) . . ?
F34 C53 C54 110.4(6) . . ?
F35A C53 C54 105.9(8) . . ?
O13 C54 C55 128.4(4) . . ?
O13 C54 C53 114.6(4) . . ?
C55 C54 C53 117.0(5) . . ?
C54 C55 C56 122.5(5) . . ?
C54 C55 H55A 118.8 . . ?
C56 C55 H55A 118.8 . . ?
O12 C56 C55 128.3(5) . . ?
O12 C56 C57 115.2(4) . . ?
C55 C56 C57 116.4(5) . . ?
F31A C57 F33A 114(2) . . ?
F31 C57 F32 110.8(9) . . ?
F31 C57 F33 105.7(6) . . ?
F32 C57 F33 103.7(8) . . ?
F31A C57 C56 121.0(9) . . ?
F31 C57 C56 113.7(6) . . ?
F33A C57 C56 115(3) . . ?
F32 C57 C56 113.0(10) . . ?
F33 C57 C56 109.2(5) . . ?
F31A C57 F32A 98.4(11) . . ?
F33A C57 F32A 97.9(17) . . ?
C56 C57 F32A 104.2(8) . . ?
C15 N4 C6 118.3(4) . . ?
C15 N4 Co1 126.8(3) . . ?
C6 N4 Co1 114.5(3) . . ?
C15 N5 C8 118.0(3) . . ?
C15 N5 Co2 128.0(3) . . ?
C8 N5 Co2 113.5(3) . . ?
O2 N2 C16 128.9(4) . . ?
O2 N2 C17 118.0(4) . . ?
C16 N2 C17 113.1(4) . . ?
C1 N3 C5 118.3(4) . . ?
C1 N3 Co1 124.6(3) . . ?
C5 N3 Co1 116.1(3) . . ?
O3 N1 C16 126.8(4) . . ?
O3 N1 C20 119.6(4) . . ?
C16 N1 C20 113.2(4) . . ?
C14 N6 C10 117.9(4) . . ?
C14 N6 Co2 125.3(3) . . ?
C10 N6 Co2 116.6(3) . . ?
H1WA O1W H1WA 134.2 . 2_755 ?
N2 O2 Co2 123.5(3) . . ?
N1 O3 Co1 119.0(3) . . ?
C31 O4 Co2 124.4(3) . . ?
C29 O5 Co2 125.7(3) . . ?
C36 O6 Co1 124.8(3) . . ?
C34 O7 Co1 127.1(3) . . ?
C24 O8 Co1 149.9(3) . . ?
C49 O10 Co3 124.2(3) . . ?
C51 O11 Co3 124.5(3) . . ?
C56 O12 Co3 125.3(3) . . ?
C54 O13 Co3 125.7(3) . . ?
C44 O14 Co3 124.2(3) . . ?
C46 O15 Co3 123.0(3) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 119.4(8) . . ?
C1_1 C2_1 H2A_1 107.5 . . ?
C3_1 C2_1 H2A_1 107.5 . . ?
C1_1 C2_1 H2AB_1 107.5 . . ?
C3_1 C2_1 H2AB_1 107.5 . . ?
H2A_1 C2_1 H2AB_1 107.0 . . ?
C4_1 C3_1 C2_1 119.0(7) . . ?
C4_1 C3_1 H3A_1 107.6 . . ?
C2_1 C3_1 H3A_1 107.6 . . ?
C4_1 C3_1 H3AB_1 107.6 . . ?
C2_1 C3_1 H3AB_1 107.6 . . ?
H3A_1 C3_1 H3AB_1 107.0 . . ?
C5_1 C4_1 C3_1 120.2(9) . . ?
C5_1 C4_1 H4A_1 107.3 . . ?
C3_1 C4_1 H4A_1 107.3 . . ?
C5_1 C4_1 H4AB_1 107.3 . . ?
C3_1 C4_1 H4AB_1 107.3 . . ?
H4A_1 C4_1 H4AB_1 106.9 . . ?
C4_1 C5_1 C6_1 120.1(7) . . ?
C4_1 C5_1 H5A_1 107.3 . . ?
C6_1 C5_1 H5A_1 107.3 . . ?
C4_1 C5_1 H5AB_1 107.3 . . ?
C6_1 C5_1 H5AB_1 107.3 . . ?
H5A_1 C5_1 H5AB_1 106.9 . . ?
C7_1 C6_1 C5_1 121.0(8) . . ?
C7_1 C6_1 H6A_1 107.1 . . ?
C5_1 C6_1 H6A_1 107.1 . . ?
C7_1 C6_1 H6AB_1 107.1 . . ?
C5_1 C6_1 H6AB_1 107.1 . . ?
H6A_1 C6_1 H6AB_1 106.8 . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?

_refine_diff_density_max         0.654
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1874003'
loop_
_audit_author_name
_audit_author_address
'Hao Miao' 'NanJing University'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H66 F48 Mn4 N12 O20'
_chemical_formula_weight         2755.29

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.143(2)
_cell_length_b                   16.374(2)
_cell_length_c                   21.215(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.300(3)
_cell_angle_gamma                90
_cell_volume                     5469.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9473
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34189
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9571
_reflns_number_gt                8162
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+15.0611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9571
_refine_ls_number_parameters     992
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.71276(4) 0.35307(4) 0.28801(3) 0.02696(17) Uani 1 1 d . . . . .
Mn2 Mn 0.39714(4) 0.62289(4) 0.23946(3) 0.02856(18) Uani 1 1 d . . . . .
O1 O 0.37538(17) 0.49146(18) 0.21716(15) 0.0336(7) Uani 1 1 d . . . . .
O2 O 0.6316(2) 0.3667(2) 0.34376(17) 0.0441(8) Uani 1 1 d . . . . .
O3 O 0.3154(2) 0.6046(2) 0.29905(17) 0.0424(8) Uani 1 1 d . . . . .
O4 O 0.27261(19) 0.6308(2) 0.15744(16) 0.0395(7) Uani 1 1 d . . . . .
O5 O 0.49636(18) 0.59274(18) 0.33910(15) 0.0338(7) Uani 1 1 d . . . . .
O6 O 0.4094(2) 0.74311(19) 0.28764(17) 0.0435(8) Uani 1 1 d . . . . .
O7 O 0.59865(18) 0.30436(19) 0.20960(16) 0.0357(7) Uani 1 1 d . . . . .
O8 O 0.76612(18) 0.26206(18) 0.23681(15) 0.0328(6) Uani 1 1 d . . . . .
O9 O 0.8045(2) 0.4167(2) 0.37775(16) 0.0496(9) Uani 1 1 d . . . . .
O10 O 0.7534(2) 0.25333(19) 0.36562(15) 0.0406(7) Uani 1 1 d . . . . .
N1 N 0.4314(2) 0.44029(19) 0.25489(17) 0.0259(7) Uani 1 1 d . . . . .
N2 N 0.5528(2) 0.3810(2) 0.31227(18) 0.030 Uani 1 1 d . . . . .
N3 N 0.51598(19) 0.56910(19) 0.21471(15) 0.0232(7) Uani 1 1 d . . . . .
N4 N 0.63512(19) 0.47969(18) 0.24424(16) 0.0225(7) Uani 1 1 d . . . . .
N5 N 0.4306(2) 0.7043(2) 0.16500(19) 0.0351(8) Uani 1 1 d . . . . .
N6 N 0.7866(2) 0.4370(2) 0.24335(17) 0.0272(7) Uani 1 1 d . . . . .
C1 C 0.5581(2) 0.5003(2) 0.24088(18) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.6730(2) 0.5338(2) 0.21734(19) 0.0235(8) Uani 1 1 d . . . . .
C3 C 0.6317(2) 0.6047(2) 0.1853(2) 0.0256(8) Uani 1 1 d . . . . .
H3A H 0.656445 0.640263 0.164340 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5524(2) 0.6206(2) 0.18548(18) 0.0232(8) Uani 1 1 d . . . . .
C5 C 0.5022(2) 0.6951(2) 0.1545(2) 0.0264(8) Uani 1 1 d . . . . .
C6 C 0.5266(3) 0.7510(3) 0.1162(2) 0.0336(9) Uani 1 1 d . . . . .
H6A H 0.576798 0.743530 0.109887 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4755(3) 0.8174(3) 0.0878(3) 0.0442(11) Uani 1 1 d . . . . .
H7A H 0.490714 0.855501 0.062165 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4015(3) 0.8267(3) 0.0980(3) 0.0501(13) Uani 1 1 d . . . . .
H8A H 0.365663 0.870754 0.079094 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3815(3) 0.7691(3) 0.1369(3) 0.0476(13) Uani 1 1 d . . . . .
H9A H 0.331624 0.775720 0.143885 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7609(2) 0.5143(2) 0.2253(2) 0.0277(8) Uani 1 1 d . . . . .
C11 C 0.8143(3) 0.5728(3) 0.2173(3) 0.0442(12) Uani 1 1 d . . . . .
H11A H 0.795401 0.626076 0.205230 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8962(3) 0.5507(3) 0.2276(3) 0.0599(16) Uani 1 1 d . . . . .
H12A H 0.932980 0.588876 0.221795 0.072 Uiso 1 1 calc R U . . .
C13 C 0.9228(3) 0.4720(3) 0.2465(3) 0.0518(14) Uani 1 1 d . . . . .
H13A H 0.977983 0.456247 0.254392 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8664(3) 0.4174(3) 0.2534(3) 0.0398(11) Uani 1 1 d . . . . .
H14A H 0.884428 0.363977 0.265631 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5156(2) 0.4413(2) 0.26964(19) 0.0224(8) Uani 1 1 d . . . . .
C16 C 0.4928(3) 0.3306(3) 0.3316(2) 0.0341(9) Uani 1 1 d . . . . .
C17 C 0.4048(3) 0.3666(2) 0.2843(2) 0.0325(9) Uani 1 1 d . . . . .
C18 C 0.3522(3) 0.3138(3) 0.2217(3) 0.0618(16) Uani 1 1 d . . . . .
H18A H 0.387735 0.295762 0.198991 0.093 Uiso 1 1 calc R U . . .
H18B H 0.330070 0.267245 0.236635 0.093 Uiso 1 1 calc R U . . .
H18C H 0.306029 0.345558 0.190369 0.093 Uiso 1 1 calc R U . . .
C19 C 0.3491(4) 0.3949(4) 0.3198(4) 0.0650(17) Uani 1 1 d . . . . .
H19A H 0.331612 0.348643 0.338797 0.097 Uiso 1 1 calc R U . . .
H19B H 0.380167 0.432201 0.355895 0.097 Uiso 1 1 calc R U . . .
H19C H 0.299887 0.421848 0.287262 0.097 Uiso 1 1 calc R U . . .
C20 C 0.5168(4) 0.3435(4) 0.4077(3) 0.0607(15) Uani 1 1 d . . . . .
H20A H 0.479689 0.312047 0.422247 0.091 Uiso 1 1 calc R U . . .
H20B H 0.574429 0.326232 0.432611 0.091 Uiso 1 1 calc R U . . .
H20C H 0.511580 0.400319 0.416367 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5054(3) 0.2415(3) 0.3158(3) 0.0472(12) Uani 1 1 d . . . . .
H21A H 0.467777 0.207177 0.327576 0.071 Uiso 1 1 calc R U . . .
H21B H 0.493164 0.235876 0.267758 0.071 Uiso 1 1 calc R U . . .
H21C H 0.563098 0.225575 0.342105 0.071 Uiso 1 1 calc R U . . .
C22 C 0.7571(3) 0.1868(3) 0.4641(2) 0.0457(12) Uani 1 1 d . . . . .
C23 C 0.7681(3) 0.2639(3) 0.4283(2) 0.0339(9) Uani 1 1 d . . . . .
C24 C 0.7973(3) 0.3339(3) 0.4668(2) 0.0350(10) Uani 1 1 d . . . . .
H24A H 0.804801 0.334205 0.512650 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8156(3) 0.4040(3) 0.4383(2) 0.0354(10) Uani 1 1 d . . . . .
C26 C 0.8596(3) 0.4744(3) 0.4873(3) 0.0461(12) Uani 1 1 d . . . . .
C27 C 0.4951(4) 0.2763(5) 0.1023(3) 0.0656(17) Uani 1 1 d . . . . .
C28 C 0.5884(3) 0.2766(3) 0.1520(2) 0.0407(11) Uani 1 1 d . . . . .
C29 C 0.6485(3) 0.2464(3) 0.1304(2) 0.0487(12) Uani 1 1 d . . . . .
H29A H 0.632119 0.228656 0.085334 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7336(3) 0.2420(3) 0.1750(2) 0.0386(10) Uani 1 1 d . . . . .
C31 C 0.7957(4) 0.2047(4) 0.1464(3) 0.0581(15) Uani 1 1 d . . . . .
C32 C 0.5897(3) 0.5897(3) 0.4543(2) 0.0396(10) Uani 1 1 d . . . . .
C33 C 0.5247(3) 0.6349(3) 0.3926(2) 0.0319(9) Uani 1 1 d . . . . .
C34 C 0.5045(3) 0.7148(3) 0.4022(2) 0.0377(10) Uani 1 1 d . . . . .
H34A H 0.529292 0.737515 0.445776 0.045 Uiso 1 1 calc R U . . .
C35 C 0.4488(3) 0.7618(3) 0.3493(3) 0.0386(10) Uani 1 1 d . . . . .
C36 C 0.4334(4) 0.8504(3) 0.3659(3) 0.0587(15) Uani 1 1 d . . . . .
C37 C 0.2058(4) 0.5692(4) 0.3330(3) 0.0560(14) Uani 1 1 d . . . . .
C38 C 0.2392(3) 0.5876(3) 0.2773(3) 0.0404(11) Uani 1 1 d . . . . .
C39 C 0.1810(3) 0.5847(3) 0.2093(3) 0.0430(11) Uani 1 1 d . . . . .
H39A H 0.125728 0.567810 0.200064 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2023(3) 0.6059(3) 0.1552(3) 0.0384(10) Uani 1 1 d . . . . .
C41 C 0.1333(4) 0.6048(4) 0.0835(3) 0.0588(14) Uani 1 1 d . . . . .
F1 F 0.2243(7) 0.6307(6) 0.3763(5) 0.094(3) Uani 0.539(6) 1 d D U P A 1
F1A F 0.1642(8) 0.4969(7) 0.3224(5) 0.086(3) Uani 0.461(6) 1 d D U P A 2
F2A F 0.2738(5) 0.5468(8) 0.3959(4) 0.082(3) Uani 0.461(6) 1 d D U P A 2
F2 F 0.1175(5) 0.5722(8) 0.3053(5) 0.105(3) Uani 0.539(6) 1 d D U P A 1
F3 F 0.2264(9) 0.5034(6) 0.3601(7) 0.104(3) Uani 0.539(6) 1 d D U P A 1
F3A F 0.1665(10) 0.6217(7) 0.3461(7) 0.093(4) Uani 0.461(6) 1 d D U P A 2
F4 F 0.1323(13) 0.6699(9) 0.0470(11) 0.095(5) Uani 0.539(6) 1 d D U P A 1
F4A F 0.0621(15) 0.5689(12) 0.0802(15) 0.088(6) Uani 0.461(6) 1 d D U P A 2
F5 F 0.0547(13) 0.5946(11) 0.0787(13) 0.087(4) Uani 0.539(6) 1 d D U P A 1
F5A F 0.1556(15) 0.5677(11) 0.0395(14) 0.089(5) Uani 0.461(6) 1 d D U P A 2
F6 F 0.1476(13) 0.5415(8) 0.0487(12) 0.079(4) Uani 0.539(6) 1 d D U P A 1
F6A F 0.1140(15) 0.6807(10) 0.0622(13) 0.080(5) Uani 0.461(6) 1 d D U P A 2
F7 F 0.4457(9) 0.8585(6) 0.4327(5) 0.107(4) Uani 0.539(6) 1 d D U P A 1
F7A F 0.4126(12) 0.8980(6) 0.3099(6) 0.109(4) Uani 0.461(6) 1 d D U P A 2
F8 F 0.4875(8) 0.8996(5) 0.3566(8) 0.109(3) Uani 0.539(6) 1 d D U P A 1
F8A F 0.3672(9) 0.8537(8) 0.3817(10) 0.113(4) Uani 0.461(6) 1 d D U P A 2
F9 F 0.3584(6) 0.8750(6) 0.3327(7) 0.097(4) Uani 0.539(6) 1 d D U P A 1
F9A F 0.4952(8) 0.8842(6) 0.4122(9) 0.120(6) Uani 0.461(6) 1 d D U P A 2
F10 F 0.6432(2) 0.6396(2) 0.50193(16) 0.0641(9) Uani 1 1 d . . . B 1
F11 F 0.5518(2) 0.5452(2) 0.48563(16) 0.0612(9) Uani 1 1 d . . . C 1
F12 F 0.6373(2) 0.5393(2) 0.43592(15) 0.0635(9) Uani 1 1 d . . . D 1
F13 F 0.8776(7) 0.5382(9) 0.4608(6) 0.078(3) Uani 0.539(6) 1 d D U P A 1
F13A F 0.8469(9) 0.4761(9) 0.5437(5) 0.079(4) Uani 0.461(6) 1 d D U P A 2
F14 F 0.9310(7) 0.4528(7) 0.5379(5) 0.100(4) Uani 0.539(6) 1 d D U P A 1
F14A F 0.8375(10) 0.5430(9) 0.4572(8) 0.105(6) Uani 0.461(6) 1 d D U P A 2
F15 F 0.8115(8) 0.4992(9) 0.5194(7) 0.097(4) Uani 0.539(6) 1 d D U P A 1
F15A F 0.9418(7) 0.4641(10) 0.5071(7) 0.101(4) Uani 0.461(6) 1 d D U P A 2
F16 F 0.7775(11) 0.1944(17) 0.5297(10) 0.060(4) Uani 0.539(6) 1 d D U P A 1
F16A F 0.6815(16) 0.148(3) 0.4304(15) 0.061(6) Uani 0.461(6) 1 d D U P A 2
F17 F 0.8116(16) 0.1337(16) 0.4563(9) 0.061(3) Uani 0.539(6) 1 d D U P A 1
F17A F 0.7581(16) 0.203(2) 0.5264(12) 0.074(5) Uani 0.461(6) 1 d D U P A 2
F18 F 0.6822(15) 0.157(2) 0.4331(13) 0.075(6) Uani 0.539(6) 1 d D U P A 1
F18A F 0.8144(17) 0.1286(19) 0.4753(11) 0.073(5) Uani 0.461(6) 1 d D U P A 2
F19 F 0.8635(11) 0.2320(13) 0.1716(9) 0.090(4) Uani 0.539(6) 1 d D U P A 1
F19A F 0.8106(18) 0.1244(14) 0.1559(16) 0.074(6) Uani 0.461(6) 1 d D U P A 2
F20 F 0.7611(11) 0.2117(10) 0.0750(8) 0.058(4) Uani 0.539(6) 1 d D U P A 1
F20A F 0.8831(11) 0.2315(12) 0.1892(9) 0.057(3) Uani 0.461(6) 1 d D U P A 2
F21 F 0.7914(16) 0.1231(9) 0.1548(11) 0.066(4) Uani 0.539(6) 1 d D U P A 1
F21A F 0.7863(14) 0.2258(16) 0.0877(10) 0.077(5) Uani 0.461(6) 1 d D U P A 2
F22A F 0.4542(19) 0.2137(15) 0.1224(14) 0.069(4) Uani 0.461(6) 1 d D U P A 2
F22 F 0.4604(9) 0.3545(10) 0.1101(7) 0.067(3) Uani 0.539(6) 1 d D U P A 1
F23 F 0.450(2) 0.2247(15) 0.1174(14) 0.089(5) Uani 0.539(6) 1 d D U P A 1
F23A F 0.4874(18) 0.2460(13) 0.0388(11) 0.096(6) Uani 0.461(6) 1 d D U P A 2
F24 F 0.4811(16) 0.2767(10) 0.0383(10) 0.068(3) Uani 0.539(6) 1 d D U P A 1
F24A F 0.4585(16) 0.3379(14) 0.0935(11) 0.110(6) Uani 0.461(6) 1 d D U P A 2
C1_1 C 0.7357(4) 0.9232(6) 0.4324(4) 0.0413(14) Uani 0.5 1 d D U P E -1
H1A_1 H 0.728339 0.907528 0.386758 0.062 Uiso 0.5 1 calc R U P E -1
H1B_1 H 0.722601 0.980176 0.432863 0.062 Uiso 0.5 1 calc R U P E -1
H1C_1 H 0.698287 0.891584 0.446518 0.062 Uiso 0.5 1 calc R U P E -1
C2_1 C 0.8253(4) 0.9083(6) 0.4803(4) 0.0413(14) Uani 0.5 1 d D U P E -1
H2A_1 H 0.831485 0.924462 0.526087 0.050 Uiso 0.5 1 calc R U P E -1
H2AB_1 H 0.836219 0.850133 0.481453 0.050 Uiso 0.5 1 calc R U P E -1
C3_1 C 0.8912(4) 0.9515(5) 0.4637(4) 0.0478(19) Uani 0.5 1 d D U P E -1
H3A_1 H 0.900488 0.919096 0.429041 0.057 Uiso 0.5 1 calc R U P E -1
H3AB_1 H 0.866107 1.002609 0.441919 0.057 Uiso 0.5 1 calc R U P E -1
C4_1 C 0.9766(4) 0.9717(5) 0.5168(4) 0.0502(19) Uani 0.5 1 d D U P E -1
H4A_1 H 0.990464 0.929709 0.551779 0.060 Uiso 0.5 1 calc R U P E -1
H4AB_1 H 0.970840 1.022401 0.538153 0.060 Uiso 0.5 1 calc R U P E -1
C5_1 C 1.0518(5) 0.9808(6) 0.4989(7) 0.096(3) Uani 0.5 1 d D U P E -1
H5A_1 H 1.098720 0.953321 0.534572 0.115 Uiso 0.5 1 calc R U P E -1
H5AB_1 H 1.039685 0.950112 0.456950 0.115 Uiso 0.5 1 calc R U P E -1
C6_1 C 1.0839(5) 1.0621(5) 0.4887(5) 0.048(2) Uani 0.5 1 d D U P E -1
H6A_1 H 1.078076 1.098444 0.522704 0.058 Uiso 0.5 1 calc R U P E -1
H6AB_1 H 1.045109 1.081847 0.444244 0.058 Uiso 0.5 1 calc R U P E -1
C7_1 C 1.1714(6) 1.0742(10) 0.4915(7) 0.092(3) Uani 0.5 1 d D U P E -1
H7A_1 H 1.182114 1.034994 0.462270 0.138 Uiso 0.5 1 calc R U P E -1
H7B_1 H 1.211837 1.066918 0.537851 0.138 Uiso 0.5 1 calc R U P E -1
H7C_1 H 1.176476 1.128349 0.476313 0.138 Uiso 0.5 1 calc R U P E -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
Mn1 O7 2.158(3) . ?
Mn1 O2 2.164(3) . ?
Mn1 O9 2.194(3) . ?
Mn1 O10 2.226(3) . ?
Mn1 O8 2.241(3) . ?
Mn1 N6 2.310(3) . ?
Mn1 N4 2.440(3) . ?
Mn2 O4 2.159(3) . ?
Mn2 O5 2.182(3) . ?
Mn2 O6 2.190(3) . ?
Mn2 O1 2.203(3) . ?
Mn2 O3 2.247(3) . ?
Mn2 N5 2.306(4) . ?
Mn2 N3 2.459(3) . ?
O1 N1 1.287(4) . ?
O2 N2 1.270(5) . ?
O3 C38 1.234(6) . ?
O4 C40 1.255(6) . ?
O5 C33 1.251(5) . ?
O6 C35 1.250(6) . ?
O7 C28 1.249(6) . ?
O8 C30 1.249(5) . ?
O9 C25 1.238(5) . ?
O10 C23 1.263(5) . ?
N1 C15 1.351(5) . ?
N1 C17 1.508(5) . ?
N2 C15 1.320(5) . ?
N2 C16 1.497(5) . ?
N3 C1 1.335(5) . ?
N3 C4 1.339(5) . ?
N4 C1 1.337(5) . ?
N4 C2 1.352(5) . ?
N5 C9 1.339(6) . ?
N5 C5 1.339(5) . ?
N6 C14 1.339(5) . ?
N6 C10 1.345(5) . ?
C1 C15 1.479(5) . ?
C2 C3 1.389(5) . ?
C2 C10 1.482(5) . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.489(5) . ?
C5 C6 1.393(6) . ?
C6 C7 1.377(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.377(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.382(7) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(6) . ?
C11 C12 1.381(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.373(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.366(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 C20 1.514(7) . ?
C16 C21 1.531(6) . ?
C16 C17 1.560(6) . ?
C17 C19 1.504(7) . ?
C17 C18 1.542(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 F18 1.28(2) . ?
C22 F16 1.30(2) . ?
C22 F18A 1.32(3) . ?
C22 F17 1.33(2) . ?
C22 F17A 1.34(3) . ?
C22 F16A 1.37(3) . ?
C22 C23 1.523(7) . ?
C23 C24 1.382(6) . ?
C24 C25 1.390(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.535(6) . ?
C26 F14A 1.274(14) . ?
C26 F13 1.281(12) . ?
C26 F13A 1.298(12) . ?
C26 F15A 1.312(13) . ?
C26 F14 1.317(11) . ?
C26 F15 1.323(12) . ?
C27 F24A 1.16(2) . ?
C27 F23 1.27(2) . ?
C27 F24 1.283(18) . ?
C27 F23A 1.39(2) . ?
C27 F22A 1.40(2) . ?
C27 F22 1.448(16) . ?
C27 C28 1.530(8) . ?
C28 C29 1.375(7) . ?
C29 C30 1.390(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.546(7) . ?
C31 F19 1.160(18) . ?
C31 F21A 1.24(2) . ?
C31 F19A 1.34(2) . ?
C31 F21 1.354(17) . ?
C31 F20 1.396(17) . ?
C31 F20A 1.478(16) . ?
C32 F11 1.318(5) . ?
C32 F12 1.323(6) . ?
C32 F10 1.340(6) . ?
C32 C33 1.533(6) . ?
C33 C34 1.388(6) . ?
C34 C35 1.383(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.539(7) . ?
C36 F9A 1.255(11) . ?
C36 F9 1.263(9) . ?
C36 F8 1.302(10) . ?
C36 F8A 1.306(12) . ?
C36 F7A 1.344(12) . ?
C36 F7 1.354(11) . ?
C37 F3A 1.191(10) . ?
C37 F3 1.206(9) . ?
C37 F1 1.315(10) . ?
C37 F1A 1.354(10) . ?
C37 F2 1.391(10) . ?
C37 F2A 1.429(10) . ?
C37 C38 1.533(7) . ?
C38 C39 1.392(7) . ?
C39 C40 1.380(7) . ?
C39 H39A 0.9300 . ?
C40 C41 1.514(7) . ?
C41 F5A 1.29(2) . ?
C41 F4 1.314(17) . ?
C41 F6A 1.319(19) . ?
C41 F5 1.321(18) . ?
C41 F4A 1.33(2) . ?
C41 F6 1.352(18) . ?
C1_1 C2_1 1.490(4) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 C3_1 1.489(4) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 C4_1 1.489(4) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?
C4_1 C5_1 1.489(4) . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4AB_1 0.9700 . ?
C5_1 C6_1 1.489(4) . ?
C5_1 H5A_1 0.9700 . ?
C5_1 H5AB_1 0.9700 . ?
C6_1 C7_1 1.489(4) . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6AB_1 0.9700 . ?
C7_1 H7A_1 0.9600 . ?
C7_1 H7B_1 0.9600 . ?
C7_1 H7C_1 0.9600 . ?

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
O7 Mn1 O2 82.92(12) . . ?
O7 Mn1 O9 164.69(13) . . ?
O2 Mn1 O9 82.65(13) . . ?
O7 Mn1 O10 102.82(12) . . ?
O2 Mn1 O10 75.64(12) . . ?
O9 Mn1 O10 78.43(12) . . ?
O7 Mn1 O8 78.46(11) . . ?
O2 Mn1 O8 143.80(12) . . ?
O9 Mn1 O8 116.51(13) . . ?
O10 Mn1 O8 78.61(11) . . ?
O7 Mn1 N6 112.36(12) . . ?
O2 Mn1 N6 137.52(12) . . ?
O9 Mn1 N6 75.67(12) . . ?
O10 Mn1 N6 132.70(12) . . ?
O8 Mn1 N6 78.59(11) . . ?
O7 Mn1 N4 80.15(11) . . ?
O2 Mn1 N4 75.45(11) . . ?
O9 Mn1 N4 91.30(13) . . ?
O10 Mn1 N4 150.31(11) . . ?
O8 Mn1 N4 130.26(10) . . ?
N6 Mn1 N4 69.09(11) . . ?
O4 Mn2 O5 159.64(12) . . ?
O4 Mn2 O6 101.78(12) . . ?
O5 Mn2 O6 81.78(12) . . ?
O4 Mn2 O1 81.72(11) . . ?
O5 Mn2 O1 89.30(11) . . ?
O6 Mn2 O1 162.78(12) . . ?
O4 Mn2 O3 79.85(12) . . ?
O5 Mn2 O3 81.11(12) . . ?
O6 Mn2 O3 79.81(13) . . ?
O1 Mn2 O3 84.29(12) . . ?
O4 Mn2 N5 81.26(12) . . ?
O5 Mn2 N5 118.98(12) . . ?
O6 Mn2 N5 78.24(13) . . ?
O1 Mn2 N5 118.98(13) . . ?
O3 Mn2 N5 147.30(12) . . ?
O4 Mn2 N3 119.20(11) . . ?
O5 Mn2 N3 74.43(10) . . ?
O6 Mn2 N3 119.15(12) . . ?
O1 Mn2 N3 71.85(10) . . ?
O3 Mn2 N3 145.66(11) . . ?
N5 Mn2 N3 67.00(11) . . ?
N1 O1 Mn2 118.8(2) . . ?
N2 O2 Mn1 120.8(3) . . ?
C38 O3 Mn2 128.6(3) . . ?
C40 O4 Mn2 129.7(3) . . ?
C33 O5 Mn2 128.9(3) . . ?
C35 O6 Mn2 128.4(3) . . ?
C28 O7 Mn1 128.5(3) . . ?
C30 O8 Mn1 125.8(3) . . ?
C25 O9 Mn1 125.7(3) . . ?
C23 O10 Mn1 123.5(3) . . ?
O1 N1 C15 127.0(3) . . ?
O1 N1 C17 120.3(3) . . ?
C15 N1 C17 112.5(3) . . ?
O2 N2 C15 128.6(3) . . ?
O2 N2 C16 117.2(3) . . ?
C15 N2 C16 113.7(3) . . ?
C1 N3 C4 116.7(3) . . ?
C1 N3 Mn2 124.8(2) . . ?
C4 N3 Mn2 116.8(2) . . ?
C1 N4 C2 116.2(3) . . ?
C1 N4 Mn1 127.8(2) . . ?
C2 N4 Mn1 115.9(2) . . ?
C9 N5 C5 118.1(4) . . ?
C9 N5 Mn2 118.7(3) . . ?
C5 N5 Mn2 122.8(3) . . ?
C14 N6 C10 118.0(3) . . ?
C14 N6 Mn1 118.9(3) . . ?
C10 N6 Mn1 120.4(3) . . ?
N3 C1 N4 126.5(3) . . ?
N3 C1 C15 116.7(3) . . ?
N4 C1 C15 116.8(3) . . ?
N4 C2 C3 121.1(3) . . ?
N4 C2 C10 116.5(3) . . ?
C3 C2 C10 122.3(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
N3 C4 C3 121.4(3) . . ?
N3 C4 C5 115.2(3) . . ?
C3 C4 C5 123.3(3) . . ?
N5 C5 C6 122.0(4) . . ?
N5 C5 C4 115.2(3) . . ?
C6 C5 C4 122.8(4) . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
N5 C9 C8 123.0(4) . . ?
N5 C9 H9A 118.5 . . ?
C8 C9 H9A 118.5 . . ?
N6 C10 C11 122.0(4) . . ?
N6 C10 C2 116.0(3) . . ?
C11 C10 C2 121.9(4) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
N6 C14 C13 123.2(4) . . ?
N6 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
N2 C15 N1 109.4(3) . . ?
N2 C15 C1 125.9(3) . . ?
N1 C15 C1 124.6(3) . . ?
N2 C16 C20 106.8(4) . . ?
N2 C16 C21 107.1(4) . . ?
C20 C16 C21 111.3(4) . . ?
N2 C16 C17 102.1(3) . . ?
C20 C16 C17 114.8(4) . . ?
C21 C16 C17 113.8(4) . . ?
C19 C17 N1 108.4(4) . . ?
C19 C17 C18 109.4(5) . . ?
N1 C17 C18 105.2(4) . . ?
C19 C17 C16 116.0(4) . . ?
N1 C17 C16 101.3(3) . . ?
C18 C17 C16 115.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F18 C22 F16 112.0(18) . . ?
F18 C22 F17 107.4(17) . . ?
F16 C22 F17 106.9(11) . . ?
F18A C22 F17A 104.4(13) . . ?
F18A C22 F16A 103.8(19) . . ?
F17A C22 F16A 104.4(19) . . ?
F18 C22 C23 110.7(18) . . ?
F16 C22 C23 114.9(14) . . ?
F18A C22 C23 117.2(13) . . ?
F17 C22 C23 104.3(11) . . ?
F17A C22 C23 111.7(16) . . ?
F16A C22 C23 114.0(19) . . ?
O10 C23 C24 127.6(4) . . ?
O10 C23 C22 113.5(4) . . ?
C24 C23 C22 118.7(4) . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
O9 C25 C24 128.4(4) . . ?
O9 C25 C26 114.2(4) . . ?
C24 C25 C26 117.4(4) . . ?
F14A C26 F13A 108.5(11) . . ?
F14A C26 F15A 110.0(10) . . ?
F13A C26 F15A 104.9(8) . . ?
F13 C26 F14 105.6(7) . . ?
F13 C26 F15 106.4(10) . . ?
F14 C26 F15 103.3(8) . . ?
F14A C26 C25 110.7(8) . . ?
F13 C26 C25 117.0(7) . . ?
F13A C26 C25 115.2(7) . . ?
F15A C26 C25 107.4(7) . . ?
F14 C26 C25 113.6(7) . . ?
F15 C26 C25 109.9(6) . . ?
F23 C27 F24 113.2(15) . . ?
F24A C27 F23A 108.3(14) . . ?
F24A C27 F22A 112.4(15) . . ?
F23A C27 F22A 99.6(13) . . ?
F23 C27 F22 104.2(13) . . ?
F24 C27 F22 101.7(10) . . ?
F24A C27 C28 117.3(13) . . ?
F23 C27 C28 113.6(16) . . ?
F24 C27 C28 115.9(12) . . ?
F23A C27 C28 110.0(12) . . ?
F22A C27 C28 107.7(14) . . ?
F22 C27 C28 106.4(7) . . ?
O7 C28 C29 128.6(4) . . ?
O7 C28 C27 112.3(5) . . ?
C29 C28 C27 119.1(5) . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
O8 C30 C29 127.9(4) . . ?
O8 C30 C31 115.1(4) . . ?
C29 C30 C31 116.9(4) . . ?
F21A C31 F19A 111.4(17) . . ?
F19 C31 F21 114.6(14) . . ?
F19 C31 F20 112.8(14) . . ?
F21 C31 F20 101.7(11) . . ?
F21A C31 F20A 103.4(13) . . ?
F19A C31 F20A 96.5(12) . . ?
F19 C31 C30 112.7(13) . . ?
F21A C31 C30 116.7(13) . . ?
F19A C31 C30 116.7(15) . . ?
F21 C31 C30 104.9(12) . . ?
F20 C31 C30 109.3(10) . . ?
F20A C31 C30 109.2(10) . . ?
F11 C32 F12 106.8(4) . . ?
F11 C32 F10 106.5(4) . . ?
F12 C32 F10 106.6(4) . . ?
F11 C32 C33 111.2(4) . . ?
F12 C32 C33 111.9(4) . . ?
F10 C32 C33 113.5(4) . . ?
O5 C33 C34 128.5(4) . . ?
O5 C33 C32 113.5(4) . . ?
C34 C33 C32 118.0(4) . . ?
C35 C34 C33 122.6(4) . . ?
C35 C34 H34A 118.7 . . ?
C33 C34 H34A 118.7 . . ?
O6 C35 C34 128.7(4) . . ?
O6 C35 C36 113.5(5) . . ?
C34 C35 C36 117.8(5) . . ?
F9 C36 F8 110.3(9) . . ?
F9A C36 F8A 109.3(10) . . ?
F9A C36 F7A 106.4(10) . . ?
F8A C36 F7A 104.4(9) . . ?
F9 C36 F7 104.7(8) . . ?
F8 C36 F7 105.7(8) . . ?
F9A C36 C35 115.3(7) . . ?
F9 C36 C35 113.8(6) . . ?
F8 C36 C35 110.7(6) . . ?
F8A C36 C35 110.1(7) . . ?
F7A C36 C35 110.8(6) . . ?
F7 C36 C35 111.2(6) . . ?
F3 C37 F1 114.0(9) . . ?
F3A C37 F1A 111.2(9) . . ?
F3 C37 F2 107.3(8) . . ?
F1 C37 F2 100.9(7) . . ?
F3A C37 F2A 107.1(9) . . ?
F1A C37 F2A 96.5(7) . . ?
F3A C37 C38 117.1(7) . . ?
F3 C37 C38 114.5(6) . . ?
F1 C37 C38 109.1(6) . . ?
F1A C37 C38 112.1(6) . . ?
F2 C37 C38 110.0(6) . . ?
F2A C37 C38 110.8(5) . . ?
O3 C38 C39 127.9(4) . . ?
O3 C38 C37 114.8(5) . . ?
C39 C38 C37 117.3(5) . . ?
C40 C39 C38 122.4(4) . . ?
C40 C39 H39A 118.8 . . ?
C38 C39 H39A 118.8 . . ?
O4 C40 C39 128.1(5) . . ?
O4 C40 C41 113.5(4) . . ?
C39 C40 C41 118.3(4) . . ?
F5A C41 F6A 107.5(13) . . ?
F4 C41 F5 106.4(11) . . ?
F5A C41 F4A 106.4(14) . . ?
F6A C41 F4A 107.4(13) . . ?
F4 C41 F6 105.2(11) . . ?
F5 C41 F6 105.1(11) . . ?
F5A C41 C40 113.2(12) . . ?
F4 C41 C40 113.9(10) . . ?
F6A C41 C40 108.9(12) . . ?
F5 C41 C40 116.6(12) . . ?
F4A C41 C40 113.2(13) . . ?
F6 C41 C40 108.7(11) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C1_1 115.8(6) . . ?
C3_1 C2_1 H2A_1 108.3 . . ?
C1_1 C2_1 H2A_1 108.3 . . ?
C3_1 C2_1 H2AB_1 108.3 . . ?
C1_1 C2_1 H2AB_1 108.3 . . ?
H2A_1 C2_1 H2AB_1 107.4 . . ?
C4_1 C3_1 C2_1 122.5(7) . . ?
C4_1 C3_1 H3A_1 106.7 . . ?
C2_1 C3_1 H3A_1 106.7 . . ?
C4_1 C3_1 H3AB_1 106.7 . . ?
C2_1 C3_1 H3AB_1 106.7 . . ?
H3A_1 C3_1 H3AB_1 106.6 . . ?
C3_1 C4_1 C5_1 121.4(6) . . ?
C3_1 C4_1 H4A_1 107.0 . . ?
C5_1 C4_1 H4A_1 107.0 . . ?
C3_1 C4_1 H4AB_1 107.0 . . ?
C5_1 C4_1 H4AB_1 107.0 . . ?
H4A_1 C4_1 H4AB_1 106.7 . . ?
C6_1 C5_1 C4_1 122.3(7) . . ?
C6_1 C5_1 H5A_1 106.8 . . ?
C4_1 C5_1 H5A_1 106.8 . . ?
C6_1 C5_1 H5AB_1 106.8 . . ?
C4_1 C5_1 H5AB_1 106.8 . . ?
H5A_1 C5_1 H5AB_1 106.6 . . ?
C5_1 C6_1 C7_1 122.5(7) . . ?
C5_1 C6_1 H6A_1 106.7 . . ?
C7_1 C6_1 H6A_1 106.7 . . ?
C5_1 C6_1 H6AB_1 106.7 . . ?
C7_1 C6_1 H6AB_1 106.7 . . ?
H6A_1 C6_1 H6AB_1 106.6 . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?

_refine_diff_density_max         2.055
_refine_diff_density_min         -1.816
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1874002'
loop_
_audit_author_name
_audit_author_address
'Hao Miao' 'NanJing University'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H19 F24 Mn2 N4 O10'
_chemical_formula_weight         1173.38

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.207(5)
_cell_length_b                   12.761(5)
_cell_length_c                   14.489(5)
_cell_angle_alpha                87.736(6)
_cell_angle_beta                 77.249(6)
_cell_angle_gamma                80.846(5)
_cell_volume                     2173.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5064
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             1158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.741
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14313
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.441
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             7358
_reflns_number_gt                5094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7358
_refine_ls_number_parameters     779
_refine_ls_number_restraints     2160
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.64111(6) 0.71692(6) 0.60256(6) 0.0289(2) Uani 1 1 d . U . . .
Mn2 Mn 0.83146(6) 0.31304(6) 0.84305(5) 0.0276(2) Uani 1 1 d . U . . .
F1 F 1.0872(3) 0.6232(3) 0.4201(2) 0.0524(10) Uani 1 1 d . U . . .
F2 F 1.0442(3) 0.7381(3) 0.5330(3) 0.0467(9) Uani 1 1 d . U . . .
F3 F 1.0315(3) 0.5751(3) 0.5630(2) 0.0394(7) Uani 1 1 d . U . . .
F16 F 0.5587(3) 0.0858(3) 1.0900(3) 0.0554(10) Uani 1 1 d . U . . .
F17 F 0.5254(3) 0.0997(3) 0.9504(3) 0.0453(8) Uani 1 1 d . U . . .
F18 F 0.6822(3) 0.0124(3) 0.9723(3) 0.0483(9) Uani 1 1 d . U . . .
F19 F 1.2011(4) 0.1445(4) 0.9028(4) 0.0842(15) Uani 1 1 d . U . . .
F20 F 1.1518(5) -0.0085(3) 0.9054(4) 0.0872(16) Uani 1 1 d . U . . .
F21 F 1.0712(5) 0.1041(4) 1.0118(4) 0.0860(15) Uani 1 1 d . U . . .
F22 F 0.8637(4) 0.0725(4) 0.6048(3) 0.0740(14) Uani 1 1 d . U . . .
F23 F 1.0426(4) 0.0727(3) 0.5665(3) 0.0677(12) Uani 1 1 d . U . . .
F24 F 0.9778(4) -0.0509(3) 0.6550(3) 0.0558(10) Uani 1 1 d . U . . .
O1 O 0.6315(3) 0.7195(3) 0.7536(3) 0.0295(8) Uani 1 1 d . U . . .
O2 O 0.8221(3) 0.6958(3) 0.5721(3) 0.0339(8) Uani 1 1 d . U . . .
O3 O 0.6627(3) 0.6763(3) 0.4584(3) 0.0348(8) Uani 1 1 d . U . . .
O4 O 0.6016(4) 0.8836(3) 0.6113(3) 0.0469(9) Uani 1 1 d . U . . .
O5 O 0.4642(3) 0.7214(3) 0.6170(3) 0.0419(9) Uani 1 1 d . U . . .
O6 O 0.9138(3) 0.4463(3) 0.7957(2) 0.0274(7) Uani 1 1 d . U . . .
O7 O 0.8914(3) 0.2086(3) 0.7244(3) 0.0366(8) Uani 1 1 d . U . . .
O8 O 0.9726(3) 0.2286(3) 0.8912(3) 0.0381(9) Uani 1 1 d . U . . .
O9 O 0.7206(3) 0.2026(3) 0.8985(3) 0.0365(8) Uani 1 1 d . U . . .
O10 O 0.7320(3) 0.4067(3) 0.9616(3) 0.0336(8) Uani 1 1 d . U . . .
N1 N 0.6582(3) 0.5359(3) 0.6454(3) 0.0281(9) Uani 1 1 d . U . . .
N2 N 0.7158(3) 0.3925(3) 0.7419(3) 0.0267(8) Uani 1 1 d . U . . .
N3 N 0.7174(3) 0.6670(3) 0.7814(3) 0.0267(9) Uani 1 1 d . U . . .
N4 N 0.8513(3) 0.5385(3) 0.8009(3) 0.0248(8) Uani 1 1 d . U . . .
C1 C 0.6098(4) 0.4694(4) 0.6027(4) 0.0331(11) Uani 1 1 d . U . . .
H1A H 0.573975 0.495728 0.554329 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6110(4) 0.3659(5) 0.6272(4) 0.0353(11) Uani 1 1 d . U . . .
H2A H 0.576040 0.321804 0.597209 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6659(4) 0.3280(4) 0.6982(4) 0.0317(11) Uani 1 1 d . U . . .
H3A H 0.668641 0.257001 0.716089 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7082(4) 0.4933(4) 0.7134(4) 0.0250(9) Uani 1 1 d . U . . .
C5 C 0.7593(4) 0.5652(4) 0.7629(3) 0.0239(9) Uani 1 1 d . U . . .
C6 C 0.7748(4) 0.7152(4) 0.8479(4) 0.0308(11) Uani 1 1 d . U . . .
C7 C 0.8846(4) 0.6318(4) 0.8423(4) 0.0265(10) Uani 1 1 d . U . . .
C8 C 0.7918(5) 0.8253(5) 0.8131(5) 0.0462(14) Uani 1 1 d . U . . .
H8A H 0.828292 0.857394 0.854453 0.069 Uiso 1 1 calc R U . . .
H8B H 0.838570 0.821468 0.750263 0.069 Uiso 1 1 calc R U . . .
H8C H 0.719389 0.867191 0.812216 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6914(5) 0.7182(6) 0.9444(4) 0.0470(15) Uani 1 1 d . U . . .
H9A H 0.682159 0.647123 0.964917 0.070 Uiso 1 1 calc R U . . .
H9B H 0.720722 0.752064 0.989742 0.070 Uiso 1 1 calc R U . . .
H9C H 0.619224 0.757445 0.938786 0.070 Uiso 1 1 calc R U . . .
C10 C 0.9877(5) 0.6621(5) 0.7723(4) 0.0401(13) Uani 1 1 d . U . . .
H10A H 1.011828 0.721652 0.796226 0.060 Uiso 1 1 calc R U . . .
H10B H 1.048458 0.603008 0.764066 0.060 Uiso 1 1 calc R U . . .
H10C H 0.967939 0.680542 0.712573 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9150(5) 0.5993(5) 0.9366(4) 0.0382(13) Uani 1 1 d . U . . .
H11A H 0.936372 0.658612 0.963425 0.057 Uiso 1 1 calc R U . . .
H11B H 0.850545 0.576998 0.978932 0.057 Uiso 1 1 calc R U . . .
H11C H 0.977452 0.541825 0.927067 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7377(5) 0.6285(5) 0.3007(5) 0.0449(13) Uani 1 1 d . U . . .
F4 F 0.6410(12) 0.6603(14) 0.2860(15) 0.047(3) Uani 0.409(14) 1 d D U P A 1
F5 F 0.7609(14) 0.5238(8) 0.2915(9) 0.064(3) Uani 0.409(14) 1 d D U P A 1
F6 F 0.8164(10) 0.6631(14) 0.2290(9) 0.058(3) Uani 0.409(14) 1 d D U P A 1
F4A F 0.8253(6) 0.6041(10) 0.2360(6) 0.057(2) Uani 0.591(14) 1 d D U P A 2
F5A F 0.6926(10) 0.5299(7) 0.3167(6) 0.065(2) Uani 0.591(14) 1 d D U P A 2
F6A F 0.6538(10) 0.6872(9) 0.2715(11) 0.053(3) Uani 0.591(14) 1 d D U P A 2
C13 C 0.7538(4) 0.6599(4) 0.3963(4) 0.0334(11) Uani 1 1 d . U . . .
C14 C 0.8644(4) 0.6605(4) 0.4067(4) 0.0327(11) Uani 1 1 d . U . . .
H14A H 0.923506 0.652909 0.353395 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8888(4) 0.6721(4) 0.4940(4) 0.0277(10) Uani 1 1 d . U . . .
C16 C 1.0142(4) 0.6543(4) 0.5013(4) 0.0311(11) Uani 1 1 d . U . . .
C18 C 0.3883(5) 0.7976(6) 0.6460(5) 0.0537(14) Uani 1 1 d D U . . .
C17 C 0.2692(9) 0.7646(14) 0.6784(11) 0.063(2) Uani 0.616(8) 1 d D U P B 1
F7 F 0.1852(7) 0.8400(8) 0.6801(8) 0.093(3) Uani 0.616(8) 1 d D U P B 1
F8 F 0.2562(8) 0.6998(9) 0.6050(7) 0.078(2) Uani 0.616(8) 1 d D U P B 1
F9 F 0.2536(6) 0.7036(7) 0.7508(6) 0.086(2) Uani 0.616(8) 1 d D U P B 1
C17A C 0.2667(13) 0.7824(18) 0.6458(14) 0.063(3) Uani 0.384(8) 1 d D U P B 2
F7A F 0.2554(14) 0.6847(10) 0.6476(12) 0.079(3) Uani 0.384(8) 1 d D U P B 2
F8A F 0.2023(11) 0.8215(12) 0.7348(9) 0.080(3) Uani 0.384(8) 1 d D U P B 2
F9A F 0.2244(11) 0.8327(11) 0.5823(10) 0.096(3) Uani 0.384(8) 1 d D U P B 2
C19 C 0.4008(6) 0.8999(6) 0.6643(6) 0.0628(15) Uani 1 1 d . U . . .
H19A H 0.336582 0.947105 0.691489 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5046(6) 0.9347(6) 0.6438(6) 0.0594(15) Uani 1 1 d D U . . .
C21 C 0.5180(14) 1.0462(10) 0.6713(10) 0.071(3) Uani 0.580(11) 1 d D U P C 1
F10 F 0.5991(10) 1.0556(8) 0.7102(8) 0.089(3) Uani 0.580(11) 1 d D U P C 1
F11 F 0.4216(9) 1.0947(7) 0.7321(9) 0.097(3) Uani 0.580(11) 1 d D U P C 1
F12 F 0.5174(11) 1.1106(8) 0.5950(8) 0.094(3) Uani 0.580(11) 1 d D U P C 1
C21A C 0.4901(17) 1.0555(11) 0.6512(13) 0.070(3) Uani 0.420(11) 1 d D U P C 2
F10A F 0.3942(10) 1.1096(10) 0.6632(13) 0.098(3) Uani 0.420(11) 1 d D U P C 2
F11A F 0.5351(15) 1.0737(11) 0.7267(10) 0.091(3) Uani 0.420(11) 1 d D U P C 2
F12A F 0.5677(13) 1.0918(12) 0.5802(10) 0.091(3) Uani 0.420(11) 1 d D U P C 2
C22 C 0.9574(5) 0.0519(5) 0.6361(5) 0.0441(14) Uani 1 1 d . U . . .
C23 C 0.9525(5) 0.1199(4) 0.7243(4) 0.0338(11) Uani 1 1 d . U . . .
C24 C 1.0177(5) 0.0802(5) 0.7865(5) 0.0412(12) Uani 1 1 d . U . . .
H24A H 1.058046 0.011844 0.777719 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0257(5) 0.1397(5) 0.8635(5) 0.0417(12) Uani 1 1 d . U . . .
C26 C 1.1129(6) 0.0926(5) 0.9206(5) 0.0523(15) Uani 1 1 d . U . . .
C27 C 0.6063(5) 0.0979(4) 0.9998(4) 0.0350(12) Uani 1 1 d . U . . .
C28 C 0.6592(4) 0.1995(4) 0.9785(4) 0.0323(11) Uani 1 1 d . U . . .
C29 C 0.6299(5) 0.2780(4) 1.0489(4) 0.0361(11) Uani 1 1 d . U . . .
H29A H 0.585775 0.263804 1.107689 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6653(4) 0.3759(5) 1.0323(4) 0.0346(11) Uani 1 1 d D U . . .
C31 C 0.6136(8) 0.4662(7) 1.1051(6) 0.0464(18) Uani 0.735(16) 1 d D U P D 1
F13 F 0.5394(6) 0.5387(6) 1.0759(6) 0.066(2) Uani 0.735(16) 1 d D U P D 1
F14 F 0.6979(7) 0.5120(7) 1.1209(7) 0.058(2) Uani 0.735(16) 1 d D U P D 1
F15 F 0.5580(8) 0.4320(6) 1.1885(5) 0.061(2) Uani 0.735(16) 1 d D U P D 1
C31A C 0.6207(18) 0.4513(15) 1.1168(12) 0.044(3) Uani 0.265(16) 1 d D U P D 2
F13A F 0.5166(14) 0.4968(19) 1.1112(15) 0.067(4) Uani 0.265(16) 1 d D U P D 2
F14A F 0.675(2) 0.5320(16) 1.119(2) 0.053(4) Uani 0.265(16) 1 d D U P D 2
F15A F 0.6118(19) 0.4024(14) 1.2000(10) 0.049(3) Uani 0.265(16) 1 d D U P D 2


_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
Mn1 O4 2.107(4) . ?
Mn1 O5 2.115(4) . ?
Mn1 O3 2.122(4) . ?
Mn1 O2 2.130(3) . ?
Mn1 O1 2.167(4) . ?
Mn1 N1 2.357(5) . ?
Mn2 O8 2.120(4) . ?
Mn2 O9 2.121(4) . ?
Mn2 O6 2.126(4) . ?
Mn2 O7 2.141(3) . ?
Mn2 O10 2.152(3) . ?
Mn2 N2 2.347(5) . ?
F1 C16 1.340(6) . ?
F2 C16 1.315(6) . ?
F3 C16 1.345(7) . ?
F16 C27 1.322(7) . ?
F17 C27 1.338(7) . ?
F18 C27 1.326(6) . ?
F19 C26 1.324(9) . ?
F20 C26 1.311(7) . ?
F21 C26 1.312(9) . ?
F22 C22 1.307(7) . ?
F23 C22 1.330(8) . ?
F24 C22 1.325(8) . ?
O1 N3 1.286(6) . ?
O2 C15 1.256(6) . ?
O3 C13 1.261(6) . ?
O4 C20 1.258(8) . ?
O5 C18 1.247(7) . ?
O6 N4 1.291(5) . ?
O7 C23 1.252(7) . ?
O8 C25 1.248(7) . ?
O9 C28 1.237(7) . ?
O10 C30 1.253(7) . ?
N1 C4 1.326(7) . ?
N1 C1 1.347(6) . ?
N2 C4 1.331(7) . ?
N2 C3 1.349(6) . ?
N3 C5 1.333(6) . ?
N3 C6 1.510(6) . ?
N4 C5 1.347(7) . ?
N4 C7 1.504(6) . ?
C1 C2 1.352(9) . ?
C2 C3 1.379(8) . ?
C4 C5 1.477(6) . ?
C6 C8 1.503(9) . ?
C6 C9 1.534(8) . ?
C6 C7 1.562(7) . ?
C7 C11 1.519(8) . ?
C7 C10 1.524(7) . ?
C12 F4 1.247(17) . ?
C12 F4A 1.262(9) . ?
C12 F6A 1.308(13) . ?
C12 F5 1.327(12) . ?
C12 F6 1.361(13) . ?
C12 F5A 1.443(10) . ?
C12 C13 1.518(8) . ?
C13 C14 1.393(7) . ?
C14 C15 1.380(8) . ?
C15 C16 1.538(7) . ?
C18 C19 1.381(10) . ?
C18 C17A 1.528(15) . ?
C18 C17 1.546(12) . ?
C17 F9 1.279(16) . ?
C17 F7 1.286(18) . ?
C17 F8 1.423(19) . ?
C17A F9A 1.258(19) . ?
C17A F7A 1.27(2) . ?
C17A F8A 1.42(2) . ?
C19 C20 1.377(11) . ?
C20 C21A 1.527(16) . ?
C20 C21 1.534(14) . ?
C21 F10 1.266(18) . ?
C21 F12 1.352(15) . ?
C21 F11 1.377(16) . ?
C21A F10A 1.241(19) . ?
C21A F12A 1.357(18) . ?
C21A F11A 1.371(19) . ?
C22 C23 1.560(7) . ?
C23 C24 1.362(8) . ?
C24 C25 1.403(8) . ?
C25 C26 1.524(9) . ?
C27 C28 1.530(8) . ?
C28 C29 1.406(7) . ?
C29 C30 1.381(8) . ?
C30 C31A 1.533(15) . ?
C30 C31 1.552(9) . ?
C31 F13 1.314(11) . ?
C31 F14 1.326(9) . ?
C31 F15 1.342(10) . ?
C31A F14A 1.316(16) . ?
C31A F15A 1.327(17) . ?
C31A F13A 1.329(18) . ?

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
O4 Mn1 O5 84.98(16) . . ?
O4 Mn1 O3 107.07(17) . . ?
O5 Mn1 O3 88.16(15) . . ?
O4 Mn1 O2 101.00(16) . . ?
O5 Mn1 O2 171.59(15) . . ?
O3 Mn1 O2 84.44(14) . . ?
O4 Mn1 O1 86.13(16) . . ?
O5 Mn1 O1 94.29(15) . . ?
O3 Mn1 O1 166.76(15) . . ?
O2 Mn1 O1 92.03(13) . . ?
O4 Mn1 N1 161.42(16) . . ?
O5 Mn1 N1 89.55(15) . . ?
O3 Mn1 N1 90.46(15) . . ?
O2 Mn1 N1 86.53(15) . . ?
O1 Mn1 N1 76.57(14) . . ?
O8 Mn2 O9 94.89(17) . . ?
O8 Mn2 O6 94.02(15) . . ?
O9 Mn2 O6 168.78(14) . . ?
O8 Mn2 O7 83.63(14) . . ?
O9 Mn2 O7 85.87(15) . . ?
O6 Mn2 O7 101.91(15) . . ?
O8 Mn2 O10 105.51(15) . . ?
O9 Mn2 O10 82.87(13) . . ?
O6 Mn2 O10 88.18(13) . . ?
O7 Mn2 O10 166.03(14) . . ?
O8 Mn2 N2 161.18(14) . . ?
O9 Mn2 N2 93.40(16) . . ?
O6 Mn2 N2 80.15(14) . . ?
O7 Mn2 N2 80.15(14) . . ?
O10 Mn2 N2 92.26(15) . . ?
N3 O1 Mn1 115.4(3) . . ?
C15 O2 Mn1 127.4(3) . . ?
C13 O3 Mn1 128.1(4) . . ?
C20 O4 Mn1 125.2(4) . . ?
C18 O5 Mn1 126.5(4) . . ?
N4 O6 Mn2 117.6(3) . . ?
C23 O7 Mn2 125.6(4) . . ?
C25 O8 Mn2 126.5(4) . . ?
C28 O9 Mn2 128.4(3) . . ?
C30 O10 Mn2 127.4(3) . . ?
C4 N1 C1 115.6(5) . . ?
C4 N1 Mn1 124.7(3) . . ?
C1 N1 Mn1 119.6(4) . . ?
C4 N2 C3 116.5(5) . . ?
C4 N2 Mn2 125.3(3) . . ?
C3 N2 Mn2 117.4(4) . . ?
O1 N3 C5 125.6(4) . . ?
O1 N3 C6 121.3(4) . . ?
C5 N3 C6 112.8(4) . . ?
O6 N4 C5 125.7(4) . . ?
O6 N4 C7 121.2(4) . . ?
C5 N4 C7 112.8(4) . . ?
N1 C1 C2 122.8(6) . . ?
C1 C2 C3 117.7(5) . . ?
N2 C3 C2 120.9(5) . . ?
N1 C4 N2 126.5(4) . . ?
N1 C4 C5 116.6(5) . . ?
N2 C4 C5 116.9(5) . . ?
N3 C5 N4 108.9(4) . . ?
N3 C5 C4 124.7(5) . . ?
N4 C5 C4 126.3(4) . . ?
C8 C6 N3 108.1(5) . . ?
C8 C6 C9 111.2(5) . . ?
N3 C6 C9 104.9(4) . . ?
C8 C6 C7 116.5(4) . . ?
N3 C6 C7 101.0(4) . . ?
C9 C6 C7 113.8(5) . . ?
N4 C7 C11 109.1(4) . . ?
N4 C7 C10 106.8(4) . . ?
C11 C7 C10 110.3(5) . . ?
N4 C7 C6 100.9(4) . . ?
C11 C7 C6 115.4(4) . . ?
C10 C7 C6 113.5(5) . . ?
F4A C12 F6A 113.7(9) . . ?
F4 C12 F5 109.4(11) . . ?
F4 C12 F6 108.9(10) . . ?
F5 C12 F6 102.9(8) . . ?
F4A C12 F5A 102.3(7) . . ?
F6A C12 F5A 99.4(8) . . ?
F4 C12 C13 114.2(11) . . ?
F4A C12 C13 118.0(6) . . ?
F6A C12 C13 114.6(8) . . ?
F5 C12 C13 109.8(7) . . ?
F6 C12 C13 111.0(7) . . ?
F5A C12 C13 105.6(6) . . ?
O3 C13 C14 128.2(5) . . ?
O3 C13 C12 113.8(5) . . ?
C14 C13 C12 117.8(5) . . ?
C15 C14 C13 121.9(5) . . ?
O2 C15 C14 129.3(5) . . ?
O2 C15 C16 112.5(4) . . ?
C14 C15 C16 118.3(4) . . ?
F2 C16 F1 108.9(4) . . ?
F2 C16 F3 106.6(4) . . ?
F1 C16 F3 105.0(4) . . ?
F2 C16 C15 112.6(4) . . ?
F1 C16 C15 113.8(4) . . ?
F3 C16 C15 109.5(4) . . ?
O5 C18 C19 128.1(6) . . ?
O5 C18 C17A 116.3(10) . . ?
C19 C18 C17A 114.7(10) . . ?
O5 C18 C17 113.0(9) . . ?
C19 C18 C17 118.2(8) . . ?
F9 C17 F7 112.5(12) . . ?
F9 C17 F8 102.4(13) . . ?
F7 C17 F8 101.0(10) . . ?
F9 C17 C18 117.2(10) . . ?
F7 C17 C18 115.2(12) . . ?
F8 C17 C18 106.0(10) . . ?
F9A C17A F7A 111.7(17) . . ?
F9A C17A F8A 108.1(17) . . ?
F7A C17A F8A 104.2(14) . . ?
F9A C17A C18 115.2(14) . . ?
F7A C17A C18 112.2(16) . . ?
F8A C17A C18 104.5(13) . . ?
C20 C19 C18 122.6(6) . . ?
O4 C20 C19 129.1(7) . . ?
O4 C20 C21A 119.4(10) . . ?
C19 C20 C21A 110.9(10) . . ?
O4 C20 C21 108.8(8) . . ?
C19 C20 C21 121.7(8) . . ?
F10 C21 F12 111.7(12) . . ?
F10 C21 F11 105.1(11) . . ?
F12 C21 F11 100.0(11) . . ?
F10 C21 C20 118.4(12) . . ?
F12 C21 C20 108.5(11) . . ?
F11 C21 C20 111.6(11) . . ?
F10A C21A F12A 113.6(15) . . ?
F10A C21A F11A 107.3(13) . . ?
F12A C21A F11A 99.4(14) . . ?
F10A C21A C20 120.5(15) . . ?
F12A C21A C20 108.5(13) . . ?
F11A C21A C20 105.1(13) . . ?
F22 C22 F24 109.3(5) . . ?
F22 C22 F23 107.9(6) . . ?
F24 C22 F23 106.8(5) . . ?
F22 C22 C23 112.0(4) . . ?
F24 C22 C23 111.2(6) . . ?
F23 C22 C23 109.5(5) . . ?
O7 C23 C24 128.9(5) . . ?
O7 C23 C22 112.9(5) . . ?
C24 C23 C22 118.0(5) . . ?
C23 C24 C25 121.8(5) . . ?
O8 C25 C24 128.7(6) . . ?
O8 C25 C26 114.3(5) . . ?
C24 C25 C26 117.0(5) . . ?
F20 C26 F21 107.3(7) . . ?
F20 C26 F19 107.7(6) . . ?
F21 C26 F19 104.9(5) . . ?
F20 C26 C25 114.6(5) . . ?
F21 C26 C25 111.3(6) . . ?
F19 C26 C25 110.5(7) . . ?
F16 C27 F18 108.2(5) . . ?
F16 C27 F17 107.5(4) . . ?
F18 C27 F17 106.7(4) . . ?
F16 C27 C28 113.9(4) . . ?
F18 C27 C28 111.4(4) . . ?
F17 C27 C28 108.9(5) . . ?
O9 C28 C29 128.3(5) . . ?
O9 C28 C27 114.2(4) . . ?
C29 C28 C27 117.5(5) . . ?
C30 C29 C28 121.2(5) . . ?
O10 C30 C29 128.7(5) . . ?
O10 C30 C31A 118.1(9) . . ?
C29 C30 C31A 113.0(9) . . ?
O10 C30 C31 112.1(5) . . ?
C29 C30 C31 119.1(5) . . ?
F13 C31 F14 108.9(8) . . ?
F13 C31 F15 105.2(7) . . ?
F14 C31 F15 108.0(8) . . ?
F13 C31 C30 113.1(7) . . ?
F14 C31 C30 108.0(7) . . ?
F15 C31 C30 113.5(7) . . ?
F14A C31A F15A 108.0(15) . . ?
F14A C31A F13A 103.8(15) . . ?
F15A C31A F13A 106.9(14) . . ?
F14A C31A C30 116.6(18) . . ?
F15A C31A C30 113.6(14) . . ?
F13A C31A C30 107.1(14) . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.127

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1874001'
loop_
_audit_author_name
_audit_author_address
'Hao Miao' 'NanJing University'
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 N6 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         389.44

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2375(8)
_cell_length_b                   10.7695(8)
_cell_length_c                   11.1404(8)
_cell_angle_alpha                66.602(2)
_cell_angle_beta                 65.760(2)
_cell_angle_gamma                66.314(2)
_cell_volume                     985.18(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8360
_cell_measurement_theta_min      3.7125
_cell_measurement_theta_max      28.3350
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             410

_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   TXS
_diffrn_source_type              'Rotaing Anode'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            8807
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             8807
_reflns_number_gt                7245
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1574
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         8807
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+0.1937P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 -0.02922(13) 0.80919(12) 0.69662(14) 0.0298(3) Uani d . . . 1 . .
O O2 0.21307(13) 1.01707(12) 0.79866(13) 0.0283(3) Uani d . . . 1 . .
N N1 0.35704(14) 0.75149(13) 0.62739(13) 0.0203(3) Uani d . . . 1 . .
N N2 0.69597(15) 0.49978(14) 0.49276(14) 0.0247(3) Uani d . . . 1 . .
N N3 0.24717(14) 0.65547(13) 0.86779(13) 0.0203(3) Uani d . . . 1 . .
N N4 0.48758(15) 0.31706(14) 1.00071(14) 0.0242(3) Uani d . . . 1 . .
N N5 0.11307(14) 0.99891(13) 0.77191(13) 0.0192(3) Uani d . . . 1 . .
N N6 -0.00293(14) 0.89975(13) 0.72392(13) 0.0201(3) Uani d . . . 1 . .
C C1 0.79693(18) 0.59391(18) 0.24977(17) 0.0274(3) Uani d . . . 1 . .
H H1 0.868368 0.579812 0.167769 0.033 Uiso calc U . R 1 . .
C C2 0.68790(19) 0.72187(18) 0.25301(17) 0.0286(3) Uani d . . . 1 . .
H H2 0.685615 0.795907 0.173278 0.034 Uiso calc U . R 1 . .
C C3 0.58227(17) 0.73778(16) 0.37697(17) 0.0249(3) Uani d . . . 1 . .
H H3 0.508336 0.822872 0.382167 0.03 Uiso calc U . R 1 . .
C C4 0.58899(16) 0.62350(15) 0.49400(15) 0.0205(3) Uani d . . . 1 . .
C C5 0.47268(15) 0.63297(15) 0.62777(15) 0.0192(3) Uani d . . . 1 . .
C C6 0.25192(15) 0.75403(14) 0.74750(15) 0.0195(3) Uani d . . . 1 . .
C C7 0.12229(15) 0.88328(15) 0.74772(15) 0.0191(3) Uani d . . . 1 . .
C C9 -0.12065(15) 1.03372(15) 0.74908(14) 0.0191(3) Uani d . . . 1 . .
C C10 -0.23229(19) 0.9892(2) 0.88796(17) 0.0297(4) Uani d . . . 1 . .
H H10A -0.313702 1.070492 0.90698 0.045 Uiso calc U . R 1 . .
H H10B -0.183524 0.947665 0.958019 0.045 Uiso calc U . R 1 . .
H H10C -0.26986 0.921571 0.886255 0.045 Uiso calc U . R 1 . .
C C11 0.37919(19) 0.22929(17) 1.24350(17) 0.0270(3) Uani d . . . 1 . .
H H11 0.387705 0.159801 1.325 0.032 Uiso calc U . R 1 . .
C C12 0.25345(19) 0.34434(18) 1.24131(17) 0.0281(3) Uani d . . . 1 . .
H H12 0.175131 0.353124 1.321271 0.034 Uiso calc U . R 1 . .
C C13 0.24616(17) 0.44635(16) 1.11783(16) 0.0243(3) Uani d . . . 1 . .
H H13 0.162909 0.524744 1.113418 0.029 Uiso calc U . R 1 . .
C C14 0.36595(16) 0.42912(15) 1.00056(15) 0.0202(3) Uani d . . . 1 . .
C C15 0.36525(16) 0.53914(15) 0.86719(15) 0.0191(3) Uani d . . . 1 . .
C C16 0.48140(15) 0.52313(14) 0.74732(15) 0.0199(3) Uani d . . . 1 . .
H H16 0.56195 0.441975 0.747093 0.024 Uiso calc U . R 1 . .
C C17 0.79723(17) 0.48713(18) 0.37168(17) 0.0268(3) Uani d . . . 1 . .
H H17 0.871885 0.402027 0.369212 0.032 Uiso calc U . R 1 . .
C C19 -0.02512(16) 1.11649(14) 0.74874(14) 0.0190(3) Uani d . . . 1 . .
C C20 0.02772(19) 1.21873(17) 0.60997(17) 0.0275(3) Uani d . . . 1 . .
H H20A 0.070623 1.171413 0.53962 0.041 Uiso calc U . R 1 . .
H H20B 0.101476 1.251009 0.6119 0.041 Uiso calc U . R 1 . .
H H20C -0.055751 1.298013 0.591208 0.041 Uiso calc U . R 1 . .
C C21 -0.19685(19) 1.10379(17) 0.63702(18) 0.0277(3) Uani d . . . 1 . .
H H21A -0.123294 1.120773 0.549173 0.041 Uiso calc U . R 1 . .
H H21B -0.268426 1.191834 0.650213 0.041 Uiso calc U . R 1 . .
H H21C -0.246901 1.042985 0.640964 0.041 Uiso calc U . R 1 . .
C C22 -0.09426(18) 1.18911(17) 0.86208(17) 0.0265(3) Uani d . . . 1 . .
H H22A -0.026205 1.232841 0.857122 0.04 Uiso calc U . R 1 . .
H H22B -0.114215 1.120604 0.949506 0.04 Uiso calc U . R 1 . .
H H22C -0.185994 1.259714 0.851166 0.04 Uiso calc U . R 1 . .
C C24 0.49221(18) 0.21993(17) 1.12144(17) 0.0269(3) Uani d . . . 1 . .
H H24 0.576052 0.141874 1.123335 0.032 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 N6 . 1.2767(16) ?
O2 N5 . 1.2779(16) ?
N1 C6 . 1.3313(19) ?
N1 C5 . 1.3478(19) ?
N2 C17 . 1.340(2) ?
N2 C4 . 1.343(2) ?
N3 C6 . 1.3353(19) ?
N3 C15 . 1.3469(19) ?
N4 C14 . 1.3415(19) ?
N4 C24 . 1.342(2) ?
N5 C7 . 1.3355(19) ?
N5 C19 . 1.5074(18) ?
N6 C7 . 1.3432(18) ?
N6 C9 . 1.5031(18) ?
C1 C2 . 1.384(2) ?
C1 C17 . 1.388(2) ?
C1 H1 . 0.93 ?
C2 C3 . 1.385(2) ?
C2 H2 . 0.93 ?
C3 C4 . 1.397(2) ?
C3 H3 . 0.93 ?
C4 C5 . 1.488(2) ?
C5 C16 . 1.394(2) ?
C6 C7 . 1.4881(19) ?
C9 C21 . 1.521(2) ?
C9 C10 . 1.526(2) ?
C9 C19 . 1.5640(19) ?
C10 H10A . 0.96 ?
C10 H10B . 0.96 ?
C10 H10C . 0.96 ?
C11 C12 . 1.383(2) ?
C11 C24 . 1.386(2) ?
C11 H11 . 0.93 ?
C12 C13 . 1.387(2) ?
C12 H12 . 0.93 ?
C13 C14 . 1.393(2) ?
C13 H13 . 0.93 ?
C14 C15 . 1.488(2) ?
C15 C16 . 1.393(2) ?
C16 H16 . 0.93 ?
C17 H17 . 0.93 ?
C19 C22 . 1.521(2) ?
C19 C20 . 1.528(2) ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C24 H24 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 N1 C5 . . 115.35(12) ?
C17 N2 C4 . . 117.19(14) ?
C6 N3 C15 . . 115.43(13) ?
C14 N4 C24 . . 117.09(14) ?
O2 N5 C7 . . 125.95(13) ?
O2 N5 C19 . . 121.96(12) ?
C7 N5 C19 . . 111.77(12) ?
O1 N6 C7 . . 125.93(13) ?
O1 N6 C9 . . 121.93(12) ?
C7 N6 C9 . . 111.79(12) ?
C2 C1 C17 . . 118.51(15) ?
C2 C1 H1 . . 120.7 ?
C17 C1 H1 . . 120.7 ?
C1 C2 C3 . . 118.90(15) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
C2 C3 C4 . . 118.68(15) ?
C2 C3 H3 . . 120.7 ?
C4 C3 H3 . . 120.7 ?
N2 C4 C3 . . 122.99(14) ?
N2 C4 C5 . . 116.45(13) ?
C3 C4 C5 . . 120.54(14) ?
N1 C5 C16 . . 121.56(13) ?
N1 C5 C4 . . 116.90(13) ?
C16 C5 C4 . . 121.53(13) ?
N1 C6 N3 . . 128.50(13) ?
N1 C6 C7 . . 115.81(12) ?
N3 C6 C7 . . 115.69(13) ?
N5 C7 N6 . . 110.26(13) ?
N5 C7 C6 . . 125.22(13) ?
N6 C7 C6 . . 124.53(13) ?
N6 C9 C21 . . 109.36(12) ?
N6 C9 C10 . . 105.83(12) ?
C21 C9 C10 . . 110.33(13) ?
N6 C9 C19 . . 101.11(10) ?
C21 C9 C19 . . 115.15(12) ?
C10 C9 C19 . . 114.15(12) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C24 . . 118.48(14) ?
C12 C11 H11 . . 120.8 ?
C24 C11 H11 . . 120.8 ?
C11 C12 C13 . . 118.86(15) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C12 C13 C14 . . 118.70(15) ?
C12 C13 H13 . . 120.7 ?
C14 C13 H13 . . 120.7 ?
N4 C14 C13 . . 123.11(14) ?
N4 C14 C15 . . 116.53(13) ?
C13 C14 C15 . . 120.35(13) ?
N3 C15 C16 . . 121.45(13) ?
N3 C15 C14 . . 116.85(13) ?
C16 C15 C14 . . 121.70(13) ?
C15 C16 C5 . . 117.69(13) ?
C15 C16 H16 . . 121.2 ?
C5 C16 H16 . . 121.2 ?
N2 C17 C1 . . 123.69(15) ?
N2 C17 H17 . . 118.2 ?
C1 C17 H17 . . 118.2 ?
N5 C19 C22 . . 109.30(12) ?
N5 C19 C20 . . 105.82(12) ?
C22 C19 C20 . . 110.54(13) ?
N5 C19 C9 . . 101.19(10) ?
C22 C19 C9 . . 115.07(12) ?
C20 C19 C9 . . 114.00(12) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C9 C21 H21A . . 109.5 ?
C9 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C9 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N4 C24 C11 . . 123.75(15) ?
N4 C24 H24 . . 118.1 ?
C11 C24 H24 . . 118.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 C1 C2 C3 . . . . -0.9(2) ?
C1 C2 C3 C4 . . . . -0.6(2) ?
C17 N2 C4 C3 . . . . -1.7(2) ?
C17 N2 C4 C5 . . . . 176.71(13) ?
C2 C3 C4 N2 . . . . 2.0(2) ?
C2 C3 C4 C5 . . . . -176.39(13) ?
C6 N1 C5 C16 . . . . -1.4(2) ?
C6 N1 C5 C4 . . . . 177.29(12) ?
N2 C4 C5 N1 . . . . -173.72(12) ?
C3 C4 C5 N1 . . . . 4.8(2) ?
N2 C4 C5 C16 . . . . 5.0(2) ?
C3 C4 C5 C16 . . . . -176.54(13) ?
C5 N1 C6 N3 . . . . 0.8(2) ?
C5 N1 C6 C7 . . . . -178.90(12) ?
C15 N3 C6 N1 . . . . 0.8(2) ?
C15 N3 C6 C7 . . . . -179.57(12) ?
O2 N5 C7 N6 . . . . 179.70(13) ?
C19 N5 C7 N6 . . . . -6.69(17) ?
O2 N5 C7 C6 . . . . -0.1(2) ?
C19 N5 C7 C6 . . . . 173.54(13) ?
O1 N6 C7 N5 . . . . 179.54(13) ?
C9 N6 C7 N5 . . . . -7.14(17) ?
O1 N6 C7 C6 . . . . -0.7(2) ?
C9 N6 C7 C6 . . . . 172.64(13) ?
N1 C6 C7 N5 . . . . -90.18(18) ?
N3 C6 C7 N5 . . . . 90.12(17) ?
N1 C6 C7 N6 . . . . 90.08(17) ?
N3 C6 C7 N6 . . . . -89.63(18) ?
O1 N6 C9 C21 . . . . -47.73(17) ?
C7 N6 C9 C21 . . . . 138.64(13) ?
O1 N6 C9 C10 . . . . 71.10(17) ?
C7 N6 C9 C10 . . . . -102.53(14) ?
O1 N6 C9 C19 . . . . -169.62(13) ?
C7 N6 C9 C19 . . . . 16.76(15) ?
C24 C11 C12 C13 . . . . -0.8(2) ?
C11 C12 C13 C14 . . . . 0.0(2) ?
C24 N4 C14 C13 . . . . -1.3(2) ?
C24 N4 C14 C15 . . . . 177.36(13) ?
C12 C13 C14 N4 . . . . 1.1(2) ?
C12 C13 C14 C15 . . . . -177.45(13) ?
C6 N3 C15 C16 . . . . -1.6(2) ?
C6 N3 C15 C14 . . . . 178.08(12) ?
N4 C14 C15 N3 . . . . -176.52(12) ?
C13 C14 C15 N3 . . . . 2.1(2) ?
N4 C14 C15 C16 . . . . 3.2(2) ?
C13 C14 C15 C16 . . . . -178.14(13) ?
N3 C15 C16 C5 . . . . 1.0(2) ?
C14 C15 C16 C5 . . . . -178.68(12) ?
N1 C5 C16 C15 . . . . 0.6(2) ?
C4 C5 C16 C15 . . . . -178.05(12) ?
C4 N2 C17 C1 . . . . 0.1(2) ?
C2 C1 C17 N2 . . . . 1.2(2) ?
O2 N5 C19 C22 . . . . -47.79(17) ?
C7 N5 C19 C22 . . . . 138.30(13) ?
O2 N5 C19 C20 . . . . 71.26(17) ?
C7 N5 C19 C20 . . . . -102.65(14) ?
O2 N5 C19 C9 . . . . -169.59(13) ?
C7 N5 C19 C9 . . . . 16.50(15) ?
N6 C9 C19 N5 . . . . -18.42(13) ?
C21 C9 C19 N5 . . . . -136.16(13) ?
C10 C9 C19 N5 . . . . 94.70(14) ?
N6 C9 C19 C22 . . . . -136.10(13) ?
C21 C9 C19 C22 . . . . 106.15(15) ?
C10 C9 C19 C22 . . . . -22.98(18) ?
N6 C9 C19 C20 . . . . 94.67(14) ?
C21 C9 C19 C20 . . . . -23.07(18) ?
C10 C9 C19 C20 . . . . -152.21(14) ?
C14 N4 C24 C11 . . . . 0.4(2) ?
C12 C11 C24 N4 . . . . 0.7(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C17 H17 O1 2_666 0.93 2.39 3.280(2) 159.9 ?
C21 H21A O1 2_576 0.96 2.51 3.459(2) 169.7 ?
C22 H22B O2 2_577 0.96 2.58 3.525(2) 167.5 ?
C24 H24 O2 2_667 0.93 2.39 3.259(2) 154.6 ?

