# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ab453_0m
_database_code_depnum_ccdc_archive 'CCDC 2352278'
loop_
_audit_author_name
_audit_author_address
Sanha
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C44 H44 Co N10), 2(F6 P), C H2 Cl2, 1[CH2Cl2], 0.5[H2O]'
_chemical_formula_sum            'C90 H93 Cl4 Co2 F12 N20 O0.50 P2'
_chemical_formula_weight         2012.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0852(9)
_cell_length_b                   17.3585(14)
_cell_length_c                   22.5821(18)
_cell_angle_alpha                70.146(3)
_cell_angle_beta                 79.514(3)
_cell_angle_gamma                85.984(3)
_cell_volume                     4381.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.8533.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2074
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            200742
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.280
_diffrn_reflns_theta_min         1.822
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10580
_reflns_number_total             15776
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         15776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+23.7193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2447
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Cl2)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(Cl1)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(1)
 Fixed Sof: F14(0.75) F11(0.75) F7(0.75) F10(0.75) F12A(0.75) F8A(0.75)
 F9(0.75) F8(0.75)
2.a Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C90(H90A,H90B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C39(H39), C38(H38), C19(H19), C3(H3), C74(H74), C34(H34), C11(H11),
 C61(H61), C33(H33), C31(H31), C20(H20), C77(H77), C5(H5), C9(H9), C27(H27),
 C24(H24), C17(H17), C60(H60), C42(H42), C75(H75), C25(H25), C16(H16), C69(H69),
  C8(H8), C50(H50), C52(H52), C71(H71), C82(H82), C72(H72), C41(H41), C47(H47),
 C49(H49), C63(H63), C86(H86), C64(H64), C55(H55), C83(H83), C53(H53), C85(H85)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C66(H66A,H66B,
 H66C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C), C13(H13A,H13B,H13C), C65(H65A,
 H65B,H65C), C36(H36A,H36B,H36C), C87(H87A,H87B,H87C), C80(H80A,H80B,H80C),
 C35(H35A,H35B,H35C), C79(H79A,H79B,H79C), C57(H57A,H57B,H57C), C88(H88A,H88B,
 H88C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26725(7) -0.08689(5) 0.74435(4) 0.0301(2) Uani 1 1 d . . . . .
Co2 Co 0.70203(7) 0.38883(5) 0.73558(4) 0.0301(2) Uani 1 1 d . . . . .
P1 P -0.23357(16) -0.21776(13) 1.04616(11) 0.0516(5) Uani 1 1 d . . . . .
N7 N 0.0962(4) -0.1273(3) 0.8587(2) 0.0298(11) Uani 1 1 d . . . . .
N10 N 0.3505(4) -0.0745(3) 0.6062(3) 0.0356(12) Uani 1 1 d . . . . .
N6 N 0.2575(4) -0.1466(3) 0.8884(3) 0.0328(12) Uani 1 1 d . . . . .
N4 N 0.4689(4) 0.0023(3) 0.7307(2) 0.0308(11) Uani 1 1 d . . . . .
N5 N 0.3385(4) 0.0439(3) 0.7917(2) 0.0324(11) Uani 1 1 d . . . . .
N11 N 0.6135(4) 0.2962(3) 0.8757(3) 0.0360(12) Uani 1 1 d . . . . .
N8 N 0.1404(4) -0.0098(3) 0.7337(2) 0.0301(11) Uani 1 1 d . . . . .
N12 N 0.6814(4) 0.4144(3) 0.8579(3) 0.0330(12) Uani 1 1 d . . . . .
N9 N 0.2965(4) 0.0397(3) 0.6192(3) 0.0349(12) Uani 1 1 d . . . . .
N18 N 0.7405(4) 0.2772(3) 0.7368(2) 0.0296(11) Uani 1 1 d . . . . .
N13 N 0.6597(4) 0.5027(3) 0.7280(3) 0.0330(12) Uani 1 1 d . . . . .
N3 N 0.4000(4) -0.1603(3) 0.7520(2) 0.0293(11) Uani 1 1 d . . . . .
N1 N 0.1131(4) -0.1775(3) 0.6978(3) 0.0352(12) Uani 1 1 d . . . . .
N17 N 0.9146(4) 0.3361(3) 0.7789(3) 0.0334(12) Uani 1 1 d . . . . .
N2 N 0.2055(4) -0.2552(3) 0.7694(3) 0.0333(12) Uani 1 1 d . . . . .
N19 N 0.5229(4) 0.3134(3) 0.7046(3) 0.0356(12) Uani 1 1 d . . . . .
N16 N 0.9344(4) 0.4605(3) 0.7150(3) 0.0380(13) Uani 1 1 d . . . . .
N20 N 0.4471(4) 0.3787(3) 0.7672(3) 0.0375(12) Uani 1 1 d . . . . .
N15 N 0.8158(5) 0.4147(3) 0.5984(3) 0.0375(12) Uani 1 1 d . . . . .
F2 F -0.1732(5) -0.2605(3) 0.9953(3) 0.0830(16) Uani 1 1 d . . . . .
N14 N 0.6629(5) 0.4826(3) 0.6087(3) 0.0396(13) Uani 1 1 d . . . . .
F5 F -0.2975(5) -0.1760(4) 1.0945(3) 0.0827(16) Uani 1 1 d . . . . .
F1 F -0.2211(7) -0.1336(4) 0.9912(3) 0.114(2) Uani 1 1 d . . . . .
C37 C 0.2102(5) -0.1239(3) 0.8349(3) 0.0280(13) Uani 1 1 d . . . . .
C6 C 0.4814(5) -0.2824(4) 0.8232(3) 0.0337(14) Uani 1 1 d . . . . .
H6 H 0.552042 -0.256148 0.813167 0.040 Uiso 1 1 calc R U . . .
C29 C 0.1569(5) 0.0731(3) 0.6996(3) 0.0274(12) Uani 1 1 d . . . . .
C40 C 0.3098(5) -0.0421(3) 0.6523(3) 0.0285(13) Uani 1 1 d . . . . .
C39 C 0.0770(5) -0.1510(4) 0.9246(3) 0.0351(14) Uani 1 1 d . . . . .
H39 H 0.005792 -0.157356 0.951681 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3921(5) -0.2408(3) 0.7915(3) 0.0302(13) Uani 1 1 d . . . . .
C23 C 0.0308(5) -0.0366(4) 0.7620(3) 0.0311(13) Uani 1 1 d . . . . .
C38 C 0.1774(5) -0.1631(4) 0.9429(3) 0.0333(14) Uani 1 1 d . . . . .
H38 H 0.191289 -0.180055 0.985559 0.040 Uiso 1 1 calc R U . . .
C59 C 0.6657(5) 0.3610(3) 0.8270(3) 0.0296(13) Uani 1 1 d . . . . .
C73 C 0.8014(5) 0.2246(4) 0.7806(3) 0.0287(13) Uani 1 1 d . . . . .
C19 C 0.5174(5) 0.0615(4) 0.7475(3) 0.0361(14) Uani 1 1 d . . . . .
H19 H 0.592904 0.080063 0.734648 0.043 Uiso 1 1 calc R U . . .
C78 C 0.8769(5) 0.2526(3) 0.8086(3) 0.0303(13) Uani 1 1 d . . . . .
C81 C 0.5490(5) 0.3627(4) 0.7359(3) 0.0345(14) Uani 1 1 d . . . . .
C32 C 0.2083(5) 0.2415(4) 0.6352(3) 0.0361(15) Uani 1 1 d . . . . .
C30 C 0.2421(5) 0.0992(4) 0.6461(3) 0.0312(13) Uani 1 1 d . . . . .
C10 C 0.7015(5) -0.0623(4) 0.6257(3) 0.0361(14) Uani 1 1 d . . . . .
C3 C 0.2782(5) -0.3623(4) 0.8544(3) 0.0350(14) Uani 1 1 d . . . . .
H3 H 0.207257 -0.388393 0.865252 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3588(5) -0.0084(4) 0.7567(3) 0.0317(13) Uani 1 1 d . . . . .
C28 C 0.0084(5) -0.0996(4) 0.8211(3) 0.0317(14) Uani 1 1 d . . . . .
C74 C 0.7830(5) 0.1383(4) 0.8047(3) 0.0356(14) Uani 1 1 d . . . . .
H74 H 0.734274 0.115712 0.786481 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0954(5) 0.1345(4) 0.7189(3) 0.0335(14) Uani 1 1 d . . . . .
H34 H 0.036002 0.119656 0.754504 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3685(6) -0.1617(4) 0.6144(3) 0.0389(15) Uani 1 1 d . . . . .
H44A H 0.368187 -0.192790 0.659700 0.058 Uiso 1 1 calc R U . . .
H44B H 0.441250 -0.169292 0.589496 0.058 Uiso 1 1 calc R U . . .
H44C H 0.308233 -0.181329 0.599597 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6271(5) -0.0140(4) 0.6533(3) 0.0351(14) Uani 1 1 d . . . . .
H11 H 0.641302 0.042768 0.641824 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5323(5) -0.0481(4) 0.6976(3) 0.0295(13) Uani 1 1 d . . . . .
C2 C 0.2923(5) -0.2856(3) 0.8072(3) 0.0311(14) Uani 1 1 d . . . . .
C61 C 0.5991(5) 0.3096(4) 0.9335(3) 0.0375(15) Uani 1 1 d . . . . .
H61 H 0.565165 0.272965 0.973581 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5033(5) -0.1302(4) 0.7139(3) 0.0322(14) Uani 1 1 d . . . . .
C4 C 0.3658(5) -0.4016(4) 0.8860(3) 0.0382(15) Uani 1 1 d . . . . .
C22 C 0.2352(5) 0.0529(4) 0.8341(3) 0.0345(14) Uani 1 1 d . . . . .
H22A H 0.172920 0.026755 0.825881 0.052 Uiso 1 1 calc R U . . .
H22B H 0.217961 0.111163 0.826112 0.052 Uiso 1 1 calc R U . . .
H22C H 0.245339 0.026633 0.878608 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1202(5) 0.2171(4) 0.6865(3) 0.0362(15) Uani 1 1 d . . . . .
H33 H 0.075822 0.257582 0.699718 0.043 Uiso 1 1 calc R U . . .
C67 C 0.7082(5) 0.2497(4) 0.6910(3) 0.0351(14) Uani 1 1 d . . . . .
C84 C 0.8581(5) 0.3992(4) 0.7412(3) 0.0319(13) Uani 1 1 d . . . . .
C31 C 0.2686(5) 0.1813(4) 0.6150(3) 0.0376(15) Uani 1 1 d . . . . .
H31 H 0.328294 0.196344 0.579579 0.045 Uiso 1 1 calc R U . . .
C62 C 0.7339(5) 0.4287(4) 0.6435(3) 0.0321(14) Uani 1 1 d . . . . .
C20 C 0.4342(5) 0.0866(4) 0.7856(3) 0.0353(14) Uani 1 1 d . . . . .
H20 H 0.440582 0.126579 0.804864 0.042 Uiso 1 1 calc R U . . .
C77 C 0.9250(5) 0.2010(4) 0.8592(3) 0.0365(15) Uani 1 1 d . . . . .
H77 H 0.972906 0.223255 0.878168 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1892(5) -0.1751(4) 0.7356(3) 0.0353(14) Uani 1 1 d . . . . .
C5 C 0.4687(5) -0.3600(4) 0.8681(3) 0.0354(14) Uani 1 1 d . . . . .
H5 H 0.531222 -0.385884 0.887326 0.042 Uiso 1 1 calc R U . . .
C68 C 0.6039(5) 0.2738(4) 0.6705(3) 0.0329(14) Uani 1 1 d . . . . .
C9 C 0.6767(5) -0.1451(4) 0.6436(3) 0.0395(16) Uani 1 1 d . . . . .
H9 H 0.727235 -0.179797 0.626559 0.047 Uiso 1 1 calc R U . . .
C27 C -0.0987(5) -0.1328(4) 0.8470(4) 0.0391(15) Uani 1 1 d . . . . .
H27 H -0.110218 -0.176422 0.886583 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7208(5) 0.4972(4) 0.8271(3) 0.0351(14) Uani 1 1 d . . . . .
C14 C 0.8073(5) -0.0248(4) 0.5791(3) 0.0410(16) Uani 1 1 d . . . . .
H14A H 0.786387 0.022818 0.544520 0.062 Uiso 1 1 calc R U . . .
H14B H 0.845835 -0.065515 0.561163 0.062 Uiso 1 1 calc R U . . .
H14C H 0.857560 -0.007546 0.601659 0.062 Uiso 1 1 calc R U . . .
C45 C 0.6990(5) 0.5409(4) 0.7656(3) 0.0345(14) Uani 1 1 d . . . . .
C24 C -0.0628(5) -0.0057(4) 0.7310(3) 0.0359(15) Uani 1 1 d . . . . .
H24 H -0.052129 0.037505 0.691112 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0826(5) -0.2567(4) 0.7092(4) 0.0429(17) Uani 1 1 d . . . . .
H17 H 0.030399 -0.273425 0.689242 0.052 Uiso 1 1 calc R U . . .
C26 C -0.1892(5) -0.1018(4) 0.8146(3) 0.0368(15) Uani 1 1 d . . . . .
C60 C 0.6408(6) 0.3821(4) 0.9235(3) 0.0400(15) Uani 1 1 d . . . . .
H60 H 0.642835 0.407402 0.954554 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5796(5) 0.5419(4) 0.6907(3) 0.0335(14) Uani 1 1 d . . . . .
C66 C 0.9200(6) 0.3675(4) 0.6101(4) 0.0430(16) Uani 1 1 d . . . . .
H66A H 0.981506 0.405006 0.603461 0.064 Uiso 1 1 calc R U . . .
H66B H 0.938411 0.336531 0.580401 0.064 Uiso 1 1 calc R U . . .
H66C H 0.909617 0.329459 0.654081 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3618(6) -0.0159(4) 0.5458(3) 0.0399(15) Uani 1 1 d . . . . .
H42 H 0.388210 -0.024990 0.506396 0.048 Uiso 1 1 calc R U . . .
C75 C 0.8338(6) 0.0870(4) 0.8536(3) 0.0402(16) Uani 1 1 d . . . . .
H75 H 0.820426 0.029787 0.867958 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1691(5) -0.0371(4) 0.7573(4) 0.0414(16) Uani 1 1 d . . . . .
H25 H -0.230265 -0.013804 0.735713 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0739(6) -0.1088(4) 0.6468(3) 0.0417(16) Uani 1 1 d . . . . .
H21A H 0.100808 -0.057240 0.647576 0.062 Uiso 1 1 calc R U . . .
H21B H -0.008579 -0.108083 0.653620 0.062 Uiso 1 1 calc R U . . .
H21C H 0.103219 -0.115241 0.605360 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1397(5) -0.3066(4) 0.7538(3) 0.0384(15) Uani 1 1 d . . . . .
H16 H 0.136198 -0.364703 0.771058 0.046 Uiso 1 1 calc R U . . .
C76 C 0.9049(6) 0.1180(4) 0.8824(3) 0.0418(16) Uani 1 1 d . . . . .
C69 C 0.5748(6) 0.2569(4) 0.6188(3) 0.0404(16) Uani 1 1 d . . . . .
H69 H 0.504757 0.275835 0.605436 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5806(5) -0.1777(4) 0.6854(3) 0.0356(14) Uani 1 1 d . . . . .
H8 H 0.565643 -0.234119 0.695596 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7265(5) 0.6252(4) 0.7419(4) 0.0393(15) Uani 1 1 d . . . . .
H50 H 0.711070 0.658017 0.701009 0.047 Uiso 1 1 calc R U . . .
C52 C 0.4962(6) 0.5946(4) 0.7073(4) 0.0432(16) Uani 1 1 d . . . . .
H52 H 0.501860 0.613488 0.741499 0.052 Uiso 1 1 calc R U . . .
C71 C 0.7498(6) 0.1860(4) 0.6082(3) 0.0420(16) Uani 1 1 d . . . . .
H71 H 0.800038 0.154842 0.587477 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3783(5) -0.1481(4) 0.8907(3) 0.0372(15) Uani 1 1 d . . . . .
H43A H 0.402391 -0.204563 0.911337 0.056 Uiso 1 1 calc R U . . .
H43B H 0.392648 -0.113887 0.915145 0.056 Uiso 1 1 calc R U . . .
H43C H 0.420613 -0.127015 0.847161 0.056 Uiso 1 1 calc R U . . .
C70 C 0.6474(6) 0.2128(4) 0.5873(3) 0.0441(17) Uani 1 1 d . . . . .
C82 C 0.4075(5) 0.2995(4) 0.7163(3) 0.0397(15) Uani 1 1 d . . . . .
H82 H 0.369327 0.267090 0.699957 0.048 Uiso 1 1 calc R U . . .
C72 C 0.7800(6) 0.2039(4) 0.6586(3) 0.0381(15) Uani 1 1 d . . . . .
H72 H 0.850383 0.184989 0.671398 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3283(6) 0.0560(4) 0.5534(3) 0.0429(16) Uani 1 1 d . . . . .
H41 H 0.326516 0.107610 0.520702 0.051 Uiso 1 1 calc R U . . .
C47 C 0.7720(5) 0.5328(4) 0.8606(3) 0.0405(16) Uani 1 1 d . . . . .
H47 H 0.788059 0.500458 0.901441 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3512(6) -0.4854(4) 0.9369(4) 0.0467(17) Uani 1 1 d . . . . .
H13A H 0.307695 -0.480252 0.976455 0.070 Uiso 1 1 calc R U . . .
H13B H 0.425208 -0.509362 0.944711 0.070 Uiso 1 1 calc R U . . .
H13C H 0.311075 -0.520984 0.922319 0.070 Uiso 1 1 calc R U . . .
C56 C 0.5699(6) 0.5238(4) 0.6352(3) 0.0426(16) Uani 1 1 d . . . . .
C65 C 0.5703(6) 0.2229(4) 0.8693(4) 0.0414(16) Uani 1 1 d . . . . .
H65A H 0.488334 0.221050 0.882192 0.062 Uiso 1 1 calc R U . . .
H65B H 0.604187 0.173905 0.896652 0.062 Uiso 1 1 calc R U . . .
H65C H 0.589597 0.224981 0.824700 0.062 Uiso 1 1 calc R U . . .
C49 C 0.7751(6) 0.6607(4) 0.7768(4) 0.0464(18) Uani 1 1 d . . . . .
H49 H 0.791198 0.717546 0.759751 0.056 Uiso 1 1 calc R U . . .
C48 C 0.8011(6) 0.6154(4) 0.8361(4) 0.0440(17) Uani 1 1 d . . . . .
C63 C 0.7945(6) 0.4568(4) 0.5368(3) 0.0467(17) Uani 1 1 d . . . . .
H63 H 0.838938 0.455208 0.497965 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2312(6) 0.3311(4) 0.5986(4) 0.0451(17) Uani 1 1 d . . . . .
H36A H 0.192783 0.348746 0.561434 0.068 Uiso 1 1 calc R U . . .
H36B H 0.312424 0.339248 0.584181 0.068 Uiso 1 1 calc R U . . .
H36C H 0.203354 0.363569 0.626358 0.068 Uiso 1 1 calc R U . . .
C87 C 0.4253(6) 0.4238(4) 0.8128(3) 0.0425(16) Uani 1 1 d . . . . .
H87A H 0.414737 0.384814 0.856490 0.064 Uiso 1 1 calc R U . . .
H87B H 0.357290 0.457546 0.806065 0.064 Uiso 1 1 calc R U . . .
H87C H 0.489491 0.459033 0.806216 0.064 Uiso 1 1 calc R U . . .
C86 C 1.0357(6) 0.4353(4) 0.7363(4) 0.0463(18) Uani 1 1 d . . . . .
H86 H 1.101704 0.467508 0.724311 0.056 Uiso 1 1 calc R U . . .
F3 F -0.1193(6) -0.2072(6) 1.0611(4) 0.133(3) Uani 1 1 d . . . . .
C64 C 0.6993(7) 0.4999(5) 0.5432(4) 0.0519(19) Uani 1 1 d . . . . .
H64 H 0.663586 0.535266 0.509672 0.062 Uiso 1 1 calc R U . . .
C54 C 0.3923(6) 0.5953(4) 0.6242(4) 0.0509(19) Uani 1 1 d . . . . .
C55 C 0.4784(6) 0.5474(4) 0.6043(4) 0.0501(18) Uani 1 1 d . . . . .
H55 H 0.474080 0.530703 0.568830 0.060 Uiso 1 1 calc R U . . .
C83 C 0.3611(6) 0.3411(4) 0.7553(4) 0.0434(16) Uani 1 1 d . . . . .
H83 H 0.283310 0.344010 0.771589 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4050(6) 0.6201(4) 0.6750(4) 0.0493(18) Uani 1 1 d . . . . .
H53 H 0.349961 0.655463 0.688062 0.059 Uiso 1 1 calc R U . . .
C80 C 0.9564(7) 0.0602(4) 0.9377(4) 0.0518(19) Uani 1 1 d . . . . .
H80A H 1.017081 0.087966 0.945630 0.078 Uiso 1 1 calc R U . . .
H80B H 0.986841 0.011734 0.927057 0.078 Uiso 1 1 calc R U . . .
H80C H 0.898521 0.043305 0.975997 0.078 Uiso 1 1 calc R U . . .
C85 C 1.0251(5) 0.3583(4) 0.7764(4) 0.0416(16) Uani 1 1 d . . . . .
H85 H 1.080768 0.325520 0.798598 0.050 Uiso 1 1 calc R U . . .
C35 C -0.3063(6) -0.1365(5) 0.8426(4) 0.0522(19) Uani 1 1 d . . . . .
H35A H -0.355383 -0.095067 0.854856 0.078 Uiso 1 1 calc R U . . .
H35B H -0.302530 -0.185011 0.880404 0.078 Uiso 1 1 calc R U . . .
H35C H -0.336552 -0.151706 0.810761 0.078 Uiso 1 1 calc R U . . .
F6 F -0.3499(5) -0.2277(8) 1.0264(5) 0.180(5) Uani 1 1 d . . . . .
C79 C 0.6150(8) 0.1917(5) 0.5325(4) 0.061(2) Uani 1 1 d . . . . .
H79A H 0.572620 0.140544 0.549634 0.091 Uiso 1 1 calc R U . . .
H79B H 0.683258 0.185195 0.503603 0.091 Uiso 1 1 calc R U . . .
H79C H 0.568335 0.235978 0.509041 0.091 Uiso 1 1 calc R U . . .
C57 C 0.8579(7) 0.6536(5) 0.8749(4) 0.060(2) Uani 1 1 d . . . . .
H57A H 0.800496 0.668321 0.906103 0.090 Uiso 1 1 calc R U . . .
H57B H 0.898397 0.702934 0.846073 0.090 Uiso 1 1 calc R U . . .
H57C H 0.910981 0.614113 0.897396 0.090 Uiso 1 1 calc R U . . .
C88 C 0.9206(6) 0.5391(4) 0.6655(4) 0.0475(18) Uani 1 1 d . . . . .
H88A H 0.974629 0.542392 0.626653 0.071 Uiso 1 1 calc R U . . .
H88B H 0.934084 0.583830 0.680454 0.071 Uiso 1 1 calc R U . . .
H88C H 0.843900 0.543726 0.656064 0.071 Uiso 1 1 calc R U . . .
C58 C 0.2868(7) 0.6144(6) 0.5944(4) 0.064(2) Uani 1 1 d . . . . .
H58A H 0.307081 0.627110 0.548053 0.095 Uiso 1 1 calc R U . . .
H58B H 0.247912 0.661688 0.603454 0.095 Uiso 1 1 calc R U . . .
H58C H 0.236946 0.566927 0.612288 0.095 Uiso 1 1 calc R U . . .
F4 F -0.2472(10) -0.3036(4) 1.0981(4) 0.181(5) Uani 1 1 d . . . . .
Cl3 Cl 0.0872(15) -0.3759(8) 0.9999(7) 0.087(5) Uani 0.569(18) 1 d . . P A 1
Cl4 Cl -0.0609(10) -0.4712(7) 1.1001(7) 0.083(3) Uani 0.569(18) 1 d . . P A 1
C89 C 0.0234(13) -0.3849(8) 1.0701(8) 0.061(5) Uani 0.569(18) 1 d . . P A 1
H89A H -0.023690 -0.335549 1.069019 0.073 Uiso 0.569(18) 1 calc R U P A 1
H89B H 0.079058 -0.389444 1.098303 0.073 Uiso 0.569(18) 1 calc R U P A 1
Cl2 Cl 0.0993(19) -0.3834(11) 0.9978(7) 0.076(5) Uani 0.431(18) 1 d . . P A 2
C90 C -0.0539(18) -0.4250(13) 1.0373(10) 0.062(6) Uani 0.431(18) 1 d . . P A 2
H90A H -0.109423 -0.380524 1.024236 0.075 Uiso 0.431(18) 1 calc R U P A 2
H90B H -0.069646 -0.469746 1.022209 0.075 Uiso 0.431(18) 1 calc R U P A 2
Cl1 Cl -0.0681(13) -0.4625(10) 1.1227(6) 0.067(3) Uani 0.431(18) 1 d . . P A 2
P2 P 0.04333(18) 0.24722(13) 0.47127(11) 0.0541(5) Uani 1 1 d . . . . .
F14 F 0.0168(4) 0.2257(3) 0.5470(2) 0.0466(13) Uani 0.75 1 d . . P B 2
F11 F 0.0724(4) 0.2672(3) 0.3956(2) 0.0453(12) Uani 0.75 1 d . . P B 2
F7 F 0.1487(6) 0.1846(4) 0.4790(3) 0.0656(18) Uani 0.75 1 d . . P B 1
F10 F -0.0351(6) 0.1746(4) 0.4772(3) 0.0703(19) Uani 0.75 1 d . . P B 1
F12A F 0.1210(6) 0.3219(4) 0.4650(3) 0.0677(18) Uani 0.75 1 d . . P B 1
F8A F -0.0566(5) 0.3141(5) 0.4620(3) 0.0669(18) Uani 0.75 1 d . . P B 1
F9 F -0.0760(4) 0.2531(5) 0.4657(2) 0.0489(14) Uani 0.75 1 d . . P B -1
F8 F 0.1596(3) 0.2709(3) 0.4624(2) 0.0312(10) Uani 0.75 1 d . . 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 N8 1.957(5) . ?
Co1 N3 1.972(5) . ?
Co1 C37 1.929(6) . ?
Co1 C40 1.939(6) . ?
Co1 C18 1.935(6) . ?
Co1 C15 1.937(7) . ?
Co2 N18 1.953(5) . ?
Co2 N13 1.965(5) . ?
Co2 C59 1.926(6) . ?
Co2 C81 1.933(6) . ?
Co2 C84 1.938(6) . ?
Co2 C62 1.929(7) . ?
P1 F2 1.613(5) . ?
P1 F5 1.572(5) . ?
P1 F1 1.558(6) . ?
P1 F3 1.517(7) . ?
P1 F6 1.587(6) . ?
P1 F4 1.549(8) . ?
N7 C37 1.382(8) . ?
N7 C39 1.382(8) . ?
N7 C28 1.434(7) . ?
N10 C40 1.349(7) . ?
N10 C44 1.466(8) . ?
N10 C42 1.387(9) . ?
N6 C37 1.356(8) . ?
N6 C38 1.379(8) . ?
N6 C43 1.469(8) . ?
N4 C19 1.405(8) . ?
N4 C18 1.351(8) . ?
N4 C12 1.433(7) . ?
N5 C18 1.376(8) . ?
N5 C22 1.462(8) . ?
N5 C20 1.378(8) . ?
N11 C59 1.371(8) . ?
N11 C61 1.381(8) . ?
N11 C65 1.469(8) . ?
N8 C29 1.390(8) . ?
N8 C23 1.398(8) . ?
N12 C59 1.376(7) . ?
N12 C46 1.441(8) . ?
N12 C60 1.399(8) . ?
N9 C40 1.374(8) . ?
N9 C30 1.434(7) . ?
N9 C41 1.398(9) . ?
N18 C73 1.384(7) . ?
N18 C67 1.399(8) . ?
N13 C45 1.399(8) . ?
N13 C51 1.387(8) . ?
N3 C1 1.378(8) . ?
N3 C7 1.402(8) . ?
N1 C15 1.377(8) . ?
N1 C17 1.374(8) . ?
N1 C21 1.468(8) . ?
N17 C78 1.442(8) . ?
N17 C84 1.366(8) . ?
N17 C85 1.402(8) . ?
N2 C2 1.430(7) . ?
N2 C15 1.360(8) . ?
N2 C16 1.404(8) . ?
N19 C81 1.363(8) . ?
N19 C68 1.421(8) . ?
N19 C82 1.394(8) . ?
N16 C84 1.357(8) . ?
N16 C86 1.385(9) . ?
N16 C88 1.464(9) . ?
N20 C81 1.366(8) . ?
N20 C87 1.470(8) . ?
N20 C83 1.377(8) . ?
N15 C62 1.357(8) . ?
N15 C66 1.468(8) . ?
N15 C63 1.395(9) . ?
N14 C62 1.365(8) . ?
N14 C56 1.437(8) . ?
N14 C64 1.398(9) . ?
C6 H6 0.9500 . ?
C6 C1 1.421(8) . ?
C6 C5 1.381(9) . ?
C29 C30 1.402(9) . ?
C29 C34 1.401(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.333(9) . ?
C1 C2 1.405(9) . ?
C23 C28 1.403(9) . ?
C23 C24 1.418(8) . ?
C38 H38 0.9500 . ?
C73 C78 1.395(8) . ?
C73 C74 1.427(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.348(9) . ?
C78 C77 1.385(9) . ?
C32 C33 1.392(10) . ?
C32 C31 1.389(9) . ?
C32 C36 1.511(9) . ?
C30 C31 1.388(9) . ?
C10 C11 1.395(9) . ?
C10 C9 1.393(9) . ?
C10 C14 1.526(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(9) . ?
C3 C4 1.393(9) . ?
C28 C27 1.396(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.397(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.393(9) . ?
C12 C7 1.398(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.321(9) . ?
C7 C8 1.414(8) . ?
C4 C5 1.405(9) . ?
C4 C13 1.515(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 H33 0.9500 . ?
C67 C68 1.409(9) . ?
C67 C72 1.409(9) . ?
C31 H31 0.9500 . ?
C20 H20 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.377(9) . ?
C5 H5 0.9500 . ?
C68 C69 1.402(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.375(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.401(9) . ?
C46 C45 1.402(9) . ?
C46 C47 1.369(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C45 C50 1.418(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.348(9) . ?
C26 C25 1.390(10) . ?
C26 C35 1.516(9) . ?
C60 H60 0.9500 . ?
C51 C52 1.399(9) . ?
C51 C56 1.417(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.342(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(9) . ?
C25 H25 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 0.9500 . ?
C76 C80 1.515(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.383(10) . ?
C8 H8 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.375(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.398(10) . ?
C71 C72 1.389(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C70 C79 1.523(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.345(10) . ?
C72 H72 0.9500 . ?
C41 H41 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.394(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C56 C55 1.379(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C48 1.384(10) . ?
C48 C57 1.536(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.340(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C86 H86 0.9500 . ?
C86 C85 1.336(10) . ?
C64 H64 0.9500 . ?
C54 C55 1.393(10) . ?
C54 C53 1.390(10) . ?
C54 C58 1.514(10) . ?
C55 H55 0.9500 . ?
C83 H83 0.9500 . ?
C53 H53 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C85 H85 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cl3 C89 1.59(2) . ?
Cl4 C89 1.736(18) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
Cl2 C90 1.97(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 Cl1 1.79(2) . ?
P2 F14 1.597(5) . ?
P2 F11 1.600(5) . ?
P2 F7 1.609(5) . ?
P2 F10 1.585(6) . ?
P2 F12A 1.607(7) . ?
P2 F8A 1.607(6) . ?
P2 F9 1.464(5) . ?
P2 F8 1.451(5) . ?
F7 F8 1.425(8) . ?
F10 F9 1.371(9) . ?
F12A F8 0.987(7) . ?
F8A F9 1.074(8) . ?

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
N8 Co1 N3 177.2(2) . . ?
C37 Co1 N8 87.7(2) . . ?
C37 Co1 N3 94.4(2) . . ?
C37 Co1 C40 173.6(2) . . ?
C37 Co1 C18 88.8(3) . . ?
C37 Co1 C15 89.9(3) . . ?
C40 Co1 N8 86.0(2) . . ?
C40 Co1 N3 91.9(2) . . ?
C18 Co1 N8 91.4(2) . . ?
C18 Co1 N3 86.8(2) . . ?
C18 Co1 C40 91.9(3) . . ?
C18 Co1 C15 173.2(2) . . ?
C15 Co1 N8 95.3(2) . . ?
C15 Co1 N3 86.6(2) . . ?
C15 Co1 C40 90.1(3) . . ?
N18 Co2 N13 175.6(2) . . ?
C59 Co2 N18 95.5(2) . . ?
C59 Co2 N13 88.3(2) . . ?
C59 Co2 C81 88.3(3) . . ?
C59 Co2 C84 88.8(2) . . ?
C59 Co2 C62 173.8(2) . . ?
C81 Co2 N18 86.3(2) . . ?
C81 Co2 N13 91.6(2) . . ?
C81 Co2 C84 172.2(3) . . ?
C84 Co2 N18 86.7(2) . . ?
C84 Co2 N13 95.6(2) . . ?
C62 Co2 N18 90.7(2) . . ?
C62 Co2 N13 85.5(2) . . ?
C62 Co2 C81 91.8(3) . . ?
C62 Co2 C84 91.8(3) . . ?
F5 P1 F2 177.4(3) . . ?
F5 P1 F6 89.5(3) . . ?
F1 P1 F2 88.5(3) . . ?
F1 P1 F5 91.0(4) . . ?
F1 P1 F6 87.7(6) . . ?
F3 P1 F2 89.5(4) . . ?
F3 P1 F5 93.0(4) . . ?
F3 P1 F1 90.3(5) . . ?
F3 P1 F6 176.8(4) . . ?
F3 P1 F4 91.6(6) . . ?
F6 P1 F2 87.9(3) . . ?
F4 P1 F2 89.0(4) . . ?
F4 P1 F5 91.4(4) . . ?
F4 P1 F1 176.9(5) . . ?
F4 P1 F6 90.4(7) . . ?
C37 N7 C39 111.0(5) . . ?
C37 N7 C28 125.4(5) . . ?
C39 N7 C28 123.0(5) . . ?
C40 N10 C44 126.7(6) . . ?
C40 N10 C42 111.9(5) . . ?
C42 N10 C44 121.0(5) . . ?
C37 N6 C38 111.8(5) . . ?
C37 N6 C43 126.2(5) . . ?
C38 N6 C43 121.8(5) . . ?
C19 N4 C12 123.6(5) . . ?
C18 N4 C19 111.6(5) . . ?
C18 N4 C12 124.2(5) . . ?
C18 N5 C22 127.9(5) . . ?
C18 N5 C20 110.6(5) . . ?
C20 N5 C22 121.4(5) . . ?
C59 N11 C61 111.4(5) . . ?
C59 N11 C65 126.2(5) . . ?
C61 N11 C65 122.3(6) . . ?
C29 N8 Co1 121.2(4) . . ?
C29 N8 C23 118.4(5) . . ?
C23 N8 Co1 120.4(4) . . ?
C59 N12 C46 125.3(5) . . ?
C59 N12 C60 111.5(5) . . ?
C60 N12 C46 122.7(5) . . ?
C40 N9 C30 125.4(5) . . ?
C40 N9 C41 111.0(5) . . ?
C41 N9 C30 123.0(5) . . ?
C73 N18 Co2 122.1(4) . . ?
C73 N18 C67 118.5(5) . . ?
C67 N18 Co2 119.4(4) . . ?
C45 N13 Co2 120.6(4) . . ?
C51 N13 Co2 119.2(4) . . ?
C51 N13 C45 119.7(5) . . ?
C1 N3 Co1 121.5(4) . . ?
C1 N3 C7 119.7(5) . . ?
C7 N3 Co1 118.7(4) . . ?
C15 N1 C21 127.5(5) . . ?
C17 N1 C15 110.9(5) . . ?
C17 N1 C21 121.4(5) . . ?
C84 N17 C78 126.0(5) . . ?
C84 N17 C85 111.1(5) . . ?
C85 N17 C78 122.0(5) . . ?
C15 N2 C2 125.1(5) . . ?
C15 N2 C16 111.2(5) . . ?
C16 N2 C2 122.8(5) . . ?
C81 N19 C68 124.2(5) . . ?
C81 N19 C82 111.5(5) . . ?
C82 N19 C68 123.9(5) . . ?
C84 N16 C86 110.4(5) . . ?
C84 N16 C88 126.7(6) . . ?
C86 N16 C88 122.5(6) . . ?
C81 N20 C87 127.4(5) . . ?
C81 N20 C83 111.5(5) . . ?
C83 N20 C87 121.0(5) . . ?
C62 N15 C66 126.1(6) . . ?
C62 N15 C63 111.6(5) . . ?
C63 N15 C66 122.1(6) . . ?
C62 N14 C56 124.6(6) . . ?
C62 N14 C64 111.3(5) . . ?
C64 N14 C56 123.7(6) . . ?
N7 C37 Co1 122.0(4) . . ?
N6 C37 Co1 134.8(4) . . ?
N6 C37 N7 103.0(5) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C1 122.0(6) . . ?
N8 C29 C30 120.9(5) . . ?
N8 C29 C34 122.3(6) . . ?
C34 C29 C30 116.6(5) . . ?
N10 C40 Co1 134.3(4) . . ?
N10 C40 N9 103.7(5) . . ?
N9 C40 Co1 122.0(4) . . ?
N7 C39 H39 126.6 . . ?
C38 C39 N7 106.9(6) . . ?
C38 C39 H39 126.6 . . ?
N3 C1 C6 122.4(5) . . ?
N3 C1 C2 122.3(5) . . ?
C2 C1 C6 115.1(5) . . ?
N8 C23 C28 121.7(5) . . ?
N8 C23 C24 122.1(6) . . ?
C28 C23 C24 116.1(6) . . ?
N6 C38 H38 126.4 . . ?
C39 C38 N6 107.3(6) . . ?
C39 C38 H38 126.4 . . ?
N11 C59 Co2 134.6(4) . . ?
N11 C59 N12 102.6(5) . . ?
N12 C59 Co2 122.6(4) . . ?
N18 C73 C78 122.5(5) . . ?
N18 C73 C74 121.8(5) . . ?
C78 C73 C74 115.4(5) . . ?
N4 C19 H19 127.2 . . ?
C20 C19 N4 105.6(5) . . ?
C20 C19 H19 127.2 . . ?
C73 C78 N17 118.1(5) . . ?
C77 C78 N17 119.3(5) . . ?
C77 C78 C73 122.3(6) . . ?
N19 C81 Co2 123.0(4) . . ?
N19 C81 N20 103.5(5) . . ?
N20 C81 Co2 133.3(4) . . ?
C33 C32 C36 121.1(6) . . ?
C31 C32 C33 118.0(6) . . ?
C31 C32 C36 120.6(6) . . ?
C29 C30 N9 118.5(5) . . ?
C31 C30 N9 118.8(6) . . ?
C31 C30 C29 122.4(5) . . ?
C11 C10 C14 120.2(6) . . ?
C9 C10 C11 117.6(6) . . ?
C9 C10 C14 122.2(6) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(6) . . ?
C4 C3 H3 119.3 . . ?
N4 C18 Co1 122.3(4) . . ?
N4 C18 N5 104.2(5) . . ?
N5 C18 Co1 133.5(4) . . ?
C23 C28 N7 119.1(5) . . ?
C27 C28 N7 118.3(6) . . ?
C27 C28 C23 122.4(6) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 C73 122.0(6) . . ?
C75 C74 H74 119.0 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.9(6) . . ?
C33 C34 H34 119.6 . . ?
N10 C44 H44A 109.5 . . ?
N10 C44 H44B 109.5 . . ?
N10 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 N4 117.4(5) . . ?
C11 C12 C7 122.4(5) . . ?
C7 C12 N4 120.0(5) . . ?
C1 C2 N2 119.0(6) . . ?
C3 C2 N2 118.2(5) . . ?
C3 C2 C1 122.6(5) . . ?
N11 C61 H61 125.9 . . ?
C60 C61 N11 108.2(6) . . ?
C60 C61 H61 125.9 . . ?
N3 C7 C8 123.2(5) . . ?
C12 C7 N3 121.2(5) . . ?
C12 C7 C8 115.4(6) . . ?
C3 C4 C5 116.7(6) . . ?
C3 C4 C13 121.6(6) . . ?
C5 C4 C13 121.7(6) . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C33 C34 121.6(6) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
N18 C67 C68 120.5(5) . . ?
N18 C67 C72 123.1(6) . . ?
C68 C67 C72 116.2(6) . . ?
N17 C84 Co2 121.3(4) . . ?
N16 C84 Co2 134.2(5) . . ?
N16 C84 N17 104.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.5(6) . . ?
C30 C31 H31 119.8 . . ?
N15 C62 Co2 135.2(5) . . ?
N15 C62 N14 103.7(5) . . ?
N14 C62 Co2 121.0(4) . . ?
N5 C20 H20 126.0 . . ?
C19 C20 N5 108.0(5) . . ?
C19 C20 H20 126.0 . . ?
C78 C77 H77 119.3 . . ?
C76 C77 C78 121.3(6) . . ?
C76 C77 H77 119.3 . . ?
N1 C15 Co1 133.3(5) . . ?
N2 C15 Co1 122.6(4) . . ?
N2 C15 N1 104.0(5) . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C67 C68 N19 119.4(5) . . ?
C69 C68 N19 118.3(6) . . ?
C69 C68 C67 122.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.3(6) . . ?
C8 C9 H9 119.4 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.1(7) . . ?
C26 C27 H27 120.0 . . ?
C45 C46 N12 119.2(5) . . ?
C47 C46 N12 118.8(6) . . ?
C47 C46 C45 121.8(6) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C45 C46 122.2(5) . . ?
N13 C45 C50 121.8(6) . . ?
C46 C45 C50 115.9(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 H24 119.3 . . ?
N1 C17 H17 126.0 . . ?
C16 C17 N1 108.0(5) . . ?
C16 C17 H17 126.0 . . ?
C27 C26 C35 120.6(7) . . ?
C25 C26 C27 118.1(6) . . ?
C25 C26 C35 121.3(6) . . ?
N12 C60 H60 126.9 . . ?
C61 C60 N12 106.3(6) . . ?
C61 C60 H60 126.9 . . ?
N13 C51 C52 123.9(6) . . ?
N13 C51 C56 120.9(5) . . ?
C52 C51 C56 114.9(6) . . ?
N15 C66 H66A 109.5 . . ?
N15 C66 H66B 109.5 . . ?
N15 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N10 C42 H42 126.4 . . ?
C41 C42 N10 107.1(6) . . ?
C41 C42 H42 126.4 . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C76 120.8(6) . . ?
C76 C75 H75 119.6 . . ?
C24 C25 C26 121.8(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C16 H16 127.0 . . ?
C17 C16 N2 105.9(6) . . ?
C17 C16 H16 127.0 . . ?
C77 C76 C75 118.1(6) . . ?
C77 C76 C80 122.5(6) . . ?
C75 C76 C80 119.5(6) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.4(6) . . ?
C70 C69 H69 119.8 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(6) . . ?
C9 C8 H8 118.8 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.5(7) . . ?
C49 C50 H50 119.2 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.7(6) . . ?
C53 C52 H52 119.1 . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C72 C71 C70 121.6(6) . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C69 C70 C71 118.3(6) . . ?
C69 C70 C79 120.8(7) . . ?
C71 C70 C79 120.9(6) . . ?
N19 C82 H82 127.0 . . ?
C83 C82 N19 106.0(6) . . ?
C83 C82 H82 127.0 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.3(6) . . ?
C71 C72 H72 119.3 . . ?
N9 C41 H41 126.9 . . ?
C42 C41 N9 106.2(6) . . ?
C42 C41 H41 126.9 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(7) . . ?
C48 C47 H47 119.2 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C51 C56 N14 117.8(6) . . ?
C55 C56 N14 119.2(6) . . ?
C55 C56 C51 122.9(6) . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C49 H49 119.2 . . ?
C50 C49 C48 121.5(6) . . ?
C48 C49 H49 119.2 . . ?
C47 C48 C57 120.4(7) . . ?
C49 C48 C47 117.5(6) . . ?
C49 C48 C57 122.1(7) . . ?
N15 C63 H63 126.6 . . ?
C64 C63 N15 106.7(6) . . ?
C64 C63 H63 126.6 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N20 C87 H87A 109.5 . . ?
N20 C87 H87B 109.5 . . ?
N20 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N16 C86 H86 125.7 . . ?
C85 C86 N16 108.6(6) . . ?
C85 C86 H86 125.7 . . ?
N14 C64 H64 126.7 . . ?
C63 C64 N14 106.6(6) . . ?
C63 C64 H64 126.7 . . ?
C55 C54 C58 121.0(7) . . ?
C53 C54 C55 116.9(6) . . ?
C53 C54 C58 122.0(7) . . ?
C56 C55 C54 121.1(7) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
N20 C83 H83 126.3 . . ?
C82 C83 N20 107.5(6) . . ?
C82 C83 H83 126.3 . . ?
C52 C53 H53 119.0 . . ?
C54 C53 C52 122.1(6) . . ?
C54 C53 H53 119.0 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N17 C85 H85 127.2 . . ?
C86 C85 N17 105.5(6) . . ?
C86 C85 H85 127.2 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C70 C79 H79A 109.5 . . ?
C70 C79 H79B 109.5 . . ?
C70 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C48 C57 H57A 109.5 . . ?
C48 C57 H57B 109.5 . . ?
C48 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N16 C88 H88A 109.5 . . ?
N16 C88 H88B 109.5 . . ?
N16 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl3 C89 Cl4 110.2(10) . . ?
Cl3 C89 H89A 109.6 . . ?
Cl3 C89 H89B 109.6 . . ?
Cl4 C89 H89A 109.6 . . ?
Cl4 C89 H89B 109.6 . . ?
H89A C89 H89B 108.1 . . ?
Cl2 C90 H90A 109.5 . . ?
Cl2 C90 H90B 109.5 . . ?
H90A C90 H90B 108.1 . . ?
Cl1 C90 Cl2 110.8(13) . . ?
Cl1 C90 H90A 109.5 . . ?
Cl1 C90 H90B 109.5 . . ?
F14 P2 F11 178.6(3) . . ?
F10 P2 F7 89.4(4) . . ?
F10 P2 F12A 179.0(4) . . ?
F10 P2 F8A 93.8(4) . . ?
F12A P2 F7 91.5(4) . . ?
F12A P2 F8A 85.2(4) . . ?
F8A P2 F7 176.6(4) . . ?
F9 P2 F7 142.6(4) . . ?
F9 P2 F10 53.3(4) . . ?
F9 P2 F12A 125.7(4) . . ?
F9 P2 F8A 40.6(3) . . ?
F8 P2 F7 55.2(3) . . ?
F8 P2 F10 143.7(4) . . ?
F8 P2 F12A 37.2(3) . . ?
F8 P2 F8A 121.4(4) . . ?
F8 P2 F9 159.9(4) . . ?
F8 F7 P2 56.8(3) . . ?
F9 F10 P2 58.9(3) . . ?
F8 F12A P2 62.8(4) . . ?
F9 F8A P2 62.5(4) . . ?
F10 F9 P2 67.9(4) . . ?
F8A F9 P2 76.9(5) . . ?
F8A F9 F10 144.5(7) . . ?
F7 F8 P2 68.1(3) . . ?
F12A F8 P2 80.0(5) . . ?
F12A F8 F7 145.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N8 C29 C30 34.6(7) . . . . ?
Co1 N8 C29 C34 -141.0(5) . . . . ?
Co1 N8 C23 C28 33.9(7) . . . . ?
Co1 N8 C23 C24 -141.9(5) . . . . ?
Co1 N3 C1 C6 -147.6(5) . . . . ?
Co1 N3 C1 C2 27.5(7) . . . . ?
Co1 N3 C7 C12 33.5(7) . . . . ?
Co1 N3 C7 C8 -141.5(5) . . . . ?
Co2 N18 C73 C78 -26.7(8) . . . . ?
Co2 N18 C73 C74 147.2(5) . . . . ?
Co2 N18 C67 C68 -37.2(8) . . . . ?
Co2 N18 C67 C72 136.5(5) . . . . ?
Co2 N13 C45 C46 -31.2(8) . . . . ?
Co2 N13 C45 C50 144.3(5) . . . . ?
Co2 N13 C51 C52 140.4(6) . . . . ?
Co2 N13 C51 C56 -32.8(8) . . . . ?
N7 C39 C38 N6 0.3(7) . . . . ?
N7 C28 C27 C26 173.8(5) . . . . ?
N10 C42 C41 N9 -0.2(7) . . . . ?
N4 C19 C20 N5 0.0(7) . . . . ?
N4 C12 C7 N3 13.8(8) . . . . ?
N4 C12 C7 C8 -170.9(5) . . . . ?
N11 C61 C60 N12 0.2(7) . . . . ?
N8 C29 C30 N9 12.9(8) . . . . ?
N8 C29 C30 C31 -173.2(5) . . . . ?
N8 C29 C34 C33 174.8(5) . . . . ?
N8 C23 C28 N7 11.2(8) . . . . ?
N8 C23 C28 C27 -173.4(5) . . . . ?
N8 C23 C24 C25 175.1(5) . . . . ?
N12 C46 C45 N13 -12.5(9) . . . . ?
N12 C46 C45 C50 171.7(5) . . . . ?
N12 C46 C47 C48 -173.0(6) . . . . ?
N9 C30 C31 C32 172.3(5) . . . . ?
N18 C73 C78 N17 -16.7(8) . . . . ?
N18 C73 C78 C77 170.2(6) . . . . ?
N18 C73 C74 C75 -172.3(6) . . . . ?
N18 C67 C68 N19 -11.6(9) . . . . ?
N18 C67 C68 C69 171.2(6) . . . . ?
N18 C67 C72 C71 -172.3(6) . . . . ?
N13 C45 C50 C49 -173.7(6) . . . . ?
N13 C51 C52 C53 -167.5(7) . . . . ?
N13 C51 C56 N14 -17.3(10) . . . . ?
N13 C51 C56 C55 166.0(7) . . . . ?
N3 C1 C2 N2 16.1(8) . . . . ?
N3 C1 C2 C3 -170.0(5) . . . . ?
N3 C7 C8 C9 173.9(6) . . . . ?
N1 C17 C16 N2 0.4(8) . . . . ?
N17 C78 C77 C76 -169.7(6) . . . . ?
N19 C68 C69 C70 -175.0(6) . . . . ?
N19 C82 C83 N20 -0.5(8) . . . . ?
N16 C86 C85 N17 0.6(8) . . . . ?
N15 C63 C64 N14 -0.8(8) . . . . ?
N14 C56 C55 C54 -172.8(7) . . . . ?
C37 N7 C39 C38 -0.3(6) . . . . ?
C37 N7 C28 C23 -27.7(8) . . . . ?
C37 N7 C28 C27 156.7(5) . . . . ?
C37 N6 C38 C39 -0.1(7) . . . . ?
C6 C1 C2 N2 -168.5(5) . . . . ?
C6 C1 C2 C3 5.4(8) . . . . ?
C29 N8 C23 C28 -144.3(5) . . . . ?
C29 N8 C23 C24 39.9(8) . . . . ?
C29 C30 C31 C32 -1.7(9) . . . . ?
C29 C34 C33 C32 -1.8(9) . . . . ?
C40 N10 C42 C41 0.5(8) . . . . ?
C40 N9 C30 C29 -28.8(8) . . . . ?
C40 N9 C30 C31 157.1(6) . . . . ?
C40 N9 C41 C42 -0.2(7) . . . . ?
C39 N7 C37 Co1 -176.3(4) . . . . ?
C39 N7 C37 N6 0.3(6) . . . . ?
C39 N7 C28 C23 143.4(6) . . . . ?
C39 N7 C28 C27 -32.3(8) . . . . ?
C1 N3 C7 C12 -149.3(6) . . . . ?
C1 N3 C7 C8 35.7(8) . . . . ?
C1 C6 C5 C4 -1.3(10) . . . . ?
C23 N8 C29 C30 -147.2(6) . . . . ?
C23 N8 C29 C34 37.2(8) . . . . ?
C23 C28 C27 C26 -1.7(9) . . . . ?
C23 C24 C25 C26 -1.8(9) . . . . ?
C38 N6 C37 Co1 175.8(4) . . . . ?
C38 N6 C37 N7 -0.1(6) . . . . ?
C59 N11 C61 C60 0.2(7) . . . . ?
C59 N12 C46 C45 28.4(8) . . . . ?
C59 N12 C46 C47 -155.8(6) . . . . ?
C59 N12 C60 C61 -0.5(7) . . . . ?
C73 N18 C67 C68 144.4(6) . . . . ?
C73 N18 C67 C72 -41.9(9) . . . . ?
C73 C78 C77 C76 3.3(10) . . . . ?
C73 C74 C75 C76 1.0(10) . . . . ?
C19 N4 C18 Co1 -178.9(4) . . . . ?
C19 N4 C18 N5 -1.3(7) . . . . ?
C19 N4 C12 C11 -33.4(8) . . . . ?
C19 N4 C12 C7 141.7(6) . . . . ?
C78 N17 C84 Co2 12.2(8) . . . . ?
C78 N17 C84 N16 -168.8(5) . . . . ?
C78 N17 C85 C86 169.0(6) . . . . ?
C78 C73 C74 C75 2.0(9) . . . . ?
C78 C77 C76 C75 -0.2(10) . . . . ?
C78 C77 C76 C80 180.0(6) . . . . ?
C81 N19 C68 C67 31.1(9) . . . . ?
C81 N19 C68 C69 -151.6(6) . . . . ?
C81 N19 C82 C83 0.2(8) . . . . ?
C81 N20 C83 C82 0.6(8) . . . . ?
C30 N9 C40 Co1 -5.9(8) . . . . ?
C30 N9 C40 N10 171.8(5) . . . . ?
C30 N9 C41 C42 -171.8(6) . . . . ?
C30 C29 C34 C33 -0.9(8) . . . . ?
C10 C11 C12 N4 171.2(5) . . . . ?
C10 C11 C12 C7 -3.7(9) . . . . ?
C10 C9 C8 C7 -1.7(10) . . . . ?
C3 C4 C5 C6 2.6(9) . . . . ?
C18 N4 C19 C20 0.9(7) . . . . ?
C18 N4 C12 C11 155.7(6) . . . . ?
C18 N4 C12 C7 -29.3(8) . . . . ?
C18 N5 C20 C19 -0.8(7) . . . . ?
C28 N7 C37 Co1 -4.3(7) . . . . ?
C28 N7 C37 N6 172.3(5) . . . . ?
C28 N7 C39 C38 -172.6(5) . . . . ?
C28 C23 C24 C25 -0.9(8) . . . . ?
C28 C27 C26 C25 -1.1(9) . . . . ?
C28 C27 C26 C35 -179.1(6) . . . . ?
C74 C73 C78 N17 169.0(5) . . . . ?
C74 C73 C78 C77 -4.0(9) . . . . ?
C74 C75 C76 C77 -1.9(10) . . . . ?
C74 C75 C76 C80 177.9(7) . . . . ?
C34 C29 C30 N9 -171.3(5) . . . . ?
C34 C29 C30 C31 2.6(9) . . . . ?
C44 N10 C40 Co1 4.4(10) . . . . ?
C44 N10 C40 N9 -172.9(5) . . . . ?
C44 N10 C42 C41 173.3(6) . . . . ?
C11 C10 C9 C8 2.0(9) . . . . ?
C11 C12 C7 N3 -171.4(5) . . . . ?
C11 C12 C7 C8 3.9(9) . . . . ?
C12 N4 C19 C20 -171.1(6) . . . . ?
C12 N4 C18 Co1 -7.1(8) . . . . ?
C12 N4 C18 N5 170.6(5) . . . . ?
C12 C7 C8 C9 -1.3(9) . . . . ?
C2 N2 C15 Co1 -10.2(8) . . . . ?
C2 N2 C15 N1 168.4(5) . . . . ?
C2 N2 C16 C17 -169.2(6) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C2 C3 C4 C13 -179.3(6) . . . . ?
C61 N11 C59 Co2 -174.5(5) . . . . ?
C61 N11 C59 N12 -0.5(6) . . . . ?
C7 N3 C1 C6 35.3(8) . . . . ?
C7 N3 C1 C2 -149.6(6) . . . . ?
C4 C3 C2 N2 169.6(6) . . . . ?
C4 C3 C2 C1 -4.4(9) . . . . ?
C22 N5 C18 Co1 2.6(10) . . . . ?
C22 N5 C18 N4 -174.6(5) . . . . ?
C22 N5 C20 C19 175.4(6) . . . . ?
C33 C32 C31 C30 -1.1(9) . . . . ?
C67 N18 C73 C78 151.7(6) . . . . ?
C67 N18 C73 C74 -34.4(8) . . . . ?
C67 C68 C69 C70 2.3(10) . . . . ?
C84 N17 C78 C73 24.9(9) . . . . ?
C84 N17 C78 C77 -161.8(6) . . . . ?
C84 N17 C85 C86 -0.6(7) . . . . ?
C84 N16 C86 C85 -0.5(8) . . . . ?
C31 C32 C33 C34 2.8(9) . . . . ?
C62 N15 C63 C64 1.8(8) . . . . ?
C62 N14 C56 C51 30.7(10) . . . . ?
C62 N14 C56 C55 -152.4(7) . . . . ?
C62 N14 C64 C63 -0.4(8) . . . . ?
C20 N5 C18 Co1 178.5(5) . . . . ?
C20 N5 C18 N4 1.3(7) . . . . ?
C15 N1 C17 C16 -1.0(8) . . . . ?
C15 N2 C2 C1 -26.1(9) . . . . ?
C15 N2 C2 C3 159.7(6) . . . . ?
C15 N2 C16 C17 0.3(8) . . . . ?
C5 C6 C1 N3 172.8(6) . . . . ?
C5 C6 C1 C2 -2.7(9) . . . . ?
C68 N19 C81 Co2 2.3(9) . . . . ?
C68 N19 C81 N20 -173.2(5) . . . . ?
C68 N19 C82 C83 173.6(6) . . . . ?
C68 C67 C72 C71 1.7(10) . . . . ?
C68 C69 C70 C71 -0.2(10) . . . . ?
C68 C69 C70 C79 178.0(7) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C27 C26 C25 C24 2.8(9) . . . . ?
C46 N12 C59 Co2 3.1(8) . . . . ?
C46 N12 C59 N11 -171.8(5) . . . . ?
C46 N12 C60 C61 172.1(5) . . . . ?
C46 C45 C50 C49 2.1(9) . . . . ?
C46 C47 C48 C49 0.7(10) . . . . ?
C46 C47 C48 C57 179.7(7) . . . . ?
C14 C10 C11 C12 -177.7(6) . . . . ?
C14 C10 C9 C8 -179.7(6) . . . . ?
C45 N13 C51 C52 -32.0(10) . . . . ?
C45 N13 C51 C56 154.8(6) . . . . ?
C45 C46 C47 C48 2.6(10) . . . . ?
C45 C50 C49 C48 1.1(11) . . . . ?
C24 C23 C28 N7 -172.9(5) . . . . ?
C24 C23 C28 C27 2.6(8) . . . . ?
C17 N1 C15 Co1 179.4(5) . . . . ?
C17 N1 C15 N2 1.1(7) . . . . ?
C60 N12 C59 Co2 175.5(4) . . . . ?
C60 N12 C59 N11 0.6(6) . . . . ?
C60 N12 C46 C45 -143.2(6) . . . . ?
C60 N12 C46 C47 32.6(9) . . . . ?
C51 N13 C45 C46 141.1(6) . . . . ?
C51 N13 C45 C50 -43.4(9) . . . . ?
C51 C52 C53 C54 -0.6(12) . . . . ?
C51 C56 C55 C54 3.8(12) . . . . ?
C66 N15 C62 Co2 -8.8(10) . . . . ?
C66 N15 C62 N14 173.1(6) . . . . ?
C66 N15 C63 C64 -173.5(6) . . . . ?
C42 N10 C40 Co1 176.7(5) . . . . ?
C42 N10 C40 N9 -0.6(7) . . . . ?
C21 N1 C15 Co1 5.0(10) . . . . ?
C21 N1 C15 N2 -173.3(6) . . . . ?
C21 N1 C17 C16 173.9(6) . . . . ?
C16 N2 C2 C1 141.9(6) . . . . ?
C16 N2 C2 C3 -32.2(9) . . . . ?
C16 N2 C15 Co1 -179.4(4) . . . . ?
C16 N2 C15 N1 -0.9(7) . . . . ?
C50 C49 C48 C47 -2.5(10) . . . . ?
C50 C49 C48 C57 178.5(7) . . . . ?
C52 C51 C56 N14 169.0(6) . . . . ?
C52 C51 C56 C55 -7.7(10) . . . . ?
C43 N6 C37 Co1 0.4(9) . . . . ?
C43 N6 C37 N7 -175.5(5) . . . . ?
C43 N6 C38 C39 175.6(5) . . . . ?
C70 C71 C72 C67 0.3(11) . . . . ?
C82 N19 C81 Co2 175.6(5) . . . . ?
C82 N19 C81 N20 0.1(7) . . . . ?
C82 N19 C68 C67 -141.4(6) . . . . ?
C82 N19 C68 C69 35.9(9) . . . . ?
C72 C67 C68 N19 174.3(6) . . . . ?
C72 C67 C68 C69 -3.0(9) . . . . ?
C72 C71 C70 C69 -1.1(11) . . . . ?
C72 C71 C70 C79 -179.3(7) . . . . ?
C41 N9 C40 Co1 -177.2(4) . . . . ?
C41 N9 C40 N10 0.5(6) . . . . ?
C41 N9 C30 C29 141.6(6) . . . . ?
C41 N9 C30 C31 -32.6(8) . . . . ?
C47 C46 C45 N13 171.9(6) . . . . ?
C47 C46 C45 C50 -3.9(9) . . . . ?
C13 C4 C5 C6 -177.9(6) . . . . ?
C56 N14 C62 Co2 9.7(9) . . . . ?
C56 N14 C62 N15 -171.9(6) . . . . ?
C56 N14 C64 C63 173.0(6) . . . . ?
C56 C51 C52 C53 6.1(10) . . . . ?
C65 N11 C59 Co2 1.9(9) . . . . ?
C65 N11 C59 N12 175.9(5) . . . . ?
C65 N11 C61 C60 -176.4(6) . . . . ?
C63 N15 C62 Co2 176.1(5) . . . . ?
C63 N15 C62 N14 -1.9(7) . . . . ?
C36 C32 C33 C34 177.3(6) . . . . ?
C36 C32 C31 C30 -175.6(6) . . . . ?
C87 N20 C81 Co2 -0.1(11) . . . . ?
C87 N20 C81 N19 174.7(6) . . . . ?
C87 N20 C83 C82 -174.9(6) . . . . ?
C86 N16 C84 Co2 178.9(5) . . . . ?
C86 N16 C84 N17 0.1(7) . . . . ?
C64 N14 C62 Co2 -177.0(5) . . . . ?
C64 N14 C62 N15 1.4(7) . . . . ?
C64 N14 C56 C51 -141.7(7) . . . . ?
C64 N14 C56 C55 35.1(10) . . . . ?
C55 C54 C53 C52 -3.7(12) . . . . ?
C83 N20 C81 Co2 -175.2(5) . . . . ?
C83 N20 C81 N19 -0.4(7) . . . . ?
C53 C54 C55 C56 2.1(12) . . . . ?
C85 N17 C78 C73 -143.0(6) . . . . ?
C85 N17 C78 C77 30.2(9) . . . . ?
C85 N17 C84 Co2 -178.7(4) . . . . ?
C85 N17 C84 N16 0.3(7) . . . . ?
C35 C26 C25 C24 -179.2(6) . . . . ?
C88 N16 C84 Co2 -8.2(10) . . . . ?
C88 N16 C84 N17 173.0(6) . . . . ?
C88 N16 C86 C85 -173.7(6) . . . . ?
C58 C54 C55 C56 -174.1(8) . . . . ?
C58 C54 C53 C52 172.5(8) . . . . ?
P2 F7 F8 F12A 25.2(10) . . . . ?
P2 F10 F9 F8A -6.2(11) . . . . ?
P2 F12A F8 F7 -23.6(9) . . . . ?
P2 F8A F9 F10 5.9(10) . . . . ?
F7 P2 F10 F9 -176.6(4) . . . . ?
F7 P2 F12A F8 11.7(5) . . . . ?
F7 P2 F9 F10 5.6(6) . . . . ?
F7 P2 F9 F8A -178.2(6) . . . . ?
F7 P2 F8 F12A -165.7(6) . . . . ?
F10 P2 F7 F8 171.3(4) . . . . ?
F10 P2 F8A F9 -3.0(5) . . . . ?
F10 P2 F9 F8A 176.3(6) . . . . ?
F10 P2 F8 F7 -14.8(6) . . . . ?
F10 P2 F8 F12A 179.5(6) . . . . ?
F12A P2 F7 F8 -8.6(4) . . . . ?
F12A P2 F8A F9 177.0(5) . . . . ?
F12A P2 F9 F10 180.0(5) . . . . ?
F12A P2 F9 F8A -3.7(7) . . . . ?
F12A P2 F8 F7 165.7(6) . . . . ?
F8A P2 F10 F9 2.4(4) . . . . ?
F8A P2 F12A F8 -167.3(5) . . . . ?
F8A P2 F9 F10 -176.3(6) . . . . ?
F8A P2 F8 F7 -179.5(4) . . . . ?
F8A P2 F8 F12A 14.8(6) . . . . ?
F9 P2 F7 F8 166.9(5) . . . . ?
F9 P2 F12A F8 -164.9(5) . . . . ?
F9 P2 F8 F7 -156.3(9) . . . . ?
F9 P2 F8 F12A 38.0(11) . . . . ?
F8 P2 F10 F9 -164.5(5) . . . . ?
F8 P2 F8A F9 168.0(5) . . . . ?
F8 P2 F9 F10 152.7(9) . . . . ?
F8 P2 F9 F8A -31.1(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 59 electrons were 
found in a volume of 157Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH2Cl2], 0.5[H2O] per Formula Unit 
which account for 94 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.000 127.1 55.3 '2 CH2Cl2'
2 0.393 0.280 0.449 27.1 12.5 ?
3 0.401 0.331 0.037 14.8 1.8 '0.5 H2O'
4 0.607 0.720 0.551 27.1 12.5 ?
5 0.599 0.669 0.963 14.8 1.7 '0.5 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ab29cocarbene_0m
_database_code_depnum_ccdc_archive 'CCDC 2352280'
loop_
_audit_author_name
_audit_author_address
'Sanha Park'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I3), C44 H44 Co N10'
_chemical_formula_sum            'C44 H44 Co I6 N10'
_chemical_formula_weight         1533.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   11.0762(9)
_cell_length_b                   11.8380(10)
_cell_length_c                   18.9588(16)
_cell_angle_alpha                93.125(4)
_cell_angle_beta                 95.401(4)
_cell_angle_gamma                90.195(4)
_cell_volume                     2471.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8960
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.962
_cell_measurement_theta_min      2.227
_shelx_estimated_absorpt_T_max   0.559
_shelx_estimated_absorpt_T_min   0.492
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1620 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7211.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            161100
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.278
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11882
_reflns_number_total             15781
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.547
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         15781
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+21.5288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C17(H17), C25(H25), C27(H27), C5(H5), C3(H3), C9(H9),
 C30(H30), C33(H33), C16(H16), C42(H42), C41(H41), C28(H28), C11(H11), C6(H6),
 C39(H39), C31(H31), C8(H8), C38(H38)
1.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C13(H13A,H13B,
 H13C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C14(H14A,H14B,H14C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.16194(3) 1.24968(3) 0.55363(2) 0.02082(8) Uani 1 1 d . . . . .
I3 I 0.36592(3) 1.17151(3) 0.47509(2) 0.02277(8) Uani 1 1 d . . . . .
I1 I -0.02682(3) 1.34877(3) 0.63312(2) 0.02494(8) Uani 1 1 d . . . . .
I5 I 0.70739(3) 0.64228(3) 0.94253(2) 0.02486(8) Uani 1 1 d . . . . .
I4 I 0.76211(4) 0.86233(3) 1.01824(2) 0.02438(8) Uani 1 1 d . . . . .
I6 I 0.63214(4) 0.44141(4) 0.85509(3) 0.05187(16) Uani 1 1 d . . . . .
Co1 Co 0.23759(6) 0.78511(5) 0.75176(3) 0.01197(12) Uani 1 1 d . . . . .
N4 N 0.3154(4) 0.8878(3) 0.6283(2) 0.0149(8) Uani 1 1 d . . . . .
N5 N 0.2182(4) 0.7355(3) 0.5914(2) 0.0144(8) Uani 1 1 d . . . . .
N7 N 0.4925(4) 0.7413(3) 0.7453(2) 0.0144(8) Uani 1 1 d . . . . .
N1 N 0.2548(4) 0.7337(3) 0.9085(2) 0.0161(8) Uani 1 1 d . . . . .
N9 N 0.0123(4) 0.6601(3) 0.7461(2) 0.0144(8) Uani 1 1 d . . . . .
N10 N -0.0187(4) 0.7966(4) 0.6773(2) 0.0165(8) Uani 1 1 d . . . . .
N2 N 0.1176(4) 0.8536(3) 0.8764(2) 0.0155(8) Uani 1 1 d . . . . .
N6 N 0.4788(4) 0.8744(4) 0.8260(2) 0.0165(8) Uani 1 1 d . . . . .
N8 N 0.2659(4) 0.6249(3) 0.7462(2) 0.0133(7) Uani 1 1 d . . . . .
N3 N 0.2131(4) 0.9467(3) 0.7571(2) 0.0138(7) Uani 1 1 d . . . . .
C20 C 0.2483(5) 0.7884(4) 0.5316(3) 0.0195(10) Uani 1 1 d . . . . .
H20 H 0.229294 0.762145 0.483532 0.023 Uiso 1 1 calc R U . . .
C18 C 0.2593(4) 0.7963(4) 0.6516(3) 0.0144(9) Uani 1 1 d . . . . .
C19 C 0.3092(5) 0.8834(4) 0.5545(3) 0.0187(10) Uani 1 1 d . . . . .
H19 H 0.341839 0.937305 0.525968 0.022 Uiso 1 1 calc R U . . .
C40 C 0.0666(4) 0.7528(4) 0.7239(3) 0.0125(8) Uani 1 1 d . . . . .
C17 C 0.1953(5) 0.7632(4) 0.9671(3) 0.0196(10) Uani 1 1 d . . . . .
H17 H 0.211858 0.735286 1.012981 0.024 Uiso 1 1 calc R U . . .
C4 C -0.1120(5) 1.0723(4) 0.8308(3) 0.0162(9) Uani 1 1 d . . . . .
C23 C 0.3573(4) 0.5805(4) 0.7079(2) 0.0137(8) Uani 1 1 d . . . . .
C37 C 0.4107(4) 0.8046(4) 0.7784(2) 0.0138(8) Uani 1 1 d . . . . .
C29 C 0.1946(4) 0.5525(4) 0.7806(3) 0.0151(9) Uani 1 1 d . . . . .
C21 C 0.3618(5) 0.6623(5) 0.9135(3) 0.0208(10) Uani 1 1 d . . . . .
H21A H 0.425181 0.698879 0.946611 0.031 Uiso 1 1 calc R U . . .
H21B H 0.391479 0.650980 0.866582 0.031 Uiso 1 1 calc R U . . .
H21C H 0.340551 0.588874 0.930719 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5462(5) 0.6050(4) 0.6541(3) 0.0174(9) Uani 1 1 d . . . . .
H25 H 0.615205 0.650612 0.648795 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4295(5) 0.4369(4) 0.6253(3) 0.0182(9) Uani 1 1 d . . . . .
H27 H 0.418290 0.364874 0.600884 0.022 Uiso 1 1 calc R U . . .
C22 C 0.1449(5) 0.6308(4) 0.5838(3) 0.0201(10) Uani 1 1 d . . . . .
H22A H 0.066354 0.645319 0.557707 0.030 Uiso 1 1 calc R U . . .
H22B H 0.132135 0.605474 0.630876 0.030 Uiso 1 1 calc R U . . .
H22C H 0.187505 0.572047 0.557668 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2993(4) 1.0176(4) 0.7314(3) 0.0139(8) Uani 1 1 d . . . . .
C5 C -0.0517(5) 1.1300(4) 0.7821(3) 0.0192(10) Uani 1 1 d . . . . .
H5 H -0.085747 1.197575 0.764350 0.023 Uiso 1 1 calc R U . . .
C3 C -0.0564(5) 0.9772(4) 0.8586(3) 0.0180(9) Uani 1 1 d . . . . .
H3 H -0.094977 0.936549 0.892215 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4329(5) 1.1822(4) 0.7458(3) 0.0196(10) Uani 1 1 d . . . . .
H9 H 0.455189 1.252728 0.769872 0.023 Uiso 1 1 calc R U . . .
C34 C 0.0724(5) 0.5773(4) 0.7888(3) 0.0159(9) Uani 1 1 d . . . . .
C30 C 0.2432(5) 0.4569(4) 0.8136(3) 0.0181(9) Uani 1 1 d . . . . .
H30 H 0.323873 0.434692 0.807097 0.022 Uiso 1 1 calc R U . . .
C33 C 0.0054(5) 0.5171(4) 0.8326(3) 0.0175(9) Uani 1 1 d . . . . .
H33 H -0.075607 0.538524 0.838911 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1096(5) 0.8383(4) 0.9480(3) 0.0192(10) Uani 1 1 d . . . . .
H16 H 0.054576 0.873835 0.977520 0.023 Uiso 1 1 calc R U . . .
C26 C 0.5311(5) 0.5020(4) 0.6151(3) 0.0181(9) Uani 1 1 d . . . . .
C42 C -0.1241(5) 0.7329(5) 0.6711(3) 0.0217(10) Uani 1 1 d . . . . .
H42 H -0.196094 0.747148 0.641634 0.026 Uiso 1 1 calc R U . . .
C41 C -0.1060(4) 0.6468(4) 0.7145(3) 0.0186(10) Uani 1 1 d . . . . .
H41 H -0.162382 0.588912 0.721908 0.022 Uiso 1 1 calc R U . . .
C32 C 0.0562(5) 0.4257(4) 0.8675(3) 0.0180(9) Uani 1 1 d . . . . .
C28 C 0.3451(5) 0.4744(4) 0.6700(3) 0.0159(9) Uani 1 1 d . . . . .
H28 H 0.277008 0.427692 0.675495 0.019 Uiso 1 1 calc R U . . .
C44 C -0.0067(5) 0.8945(4) 0.6343(3) 0.0203(10) Uani 1 1 d . . . . .
H44A H 0.073823 0.928902 0.645846 0.030 Uiso 1 1 calc R U . . .
H44B H -0.068998 0.950050 0.644376 0.030 Uiso 1 1 calc R U . . .
H44C H -0.016824 0.869866 0.583861 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0551(5) 0.9406(4) 0.8380(3) 0.0149(9) Uani 1 1 d . . . . .
C11 C 0.4596(5) 1.0418(4) 0.6536(3) 0.0171(9) Uani 1 1 d . . . . .
H11 H 0.501428 1.013908 0.614882 0.020 Uiso 1 1 calc R U . . .
C24 C 0.4636(5) 0.6429(4) 0.7002(3) 0.0152(9) Uani 1 1 d . . . . .
C15 C 0.2062(4) 0.7883(4) 0.8511(3) 0.0152(9) Uani 1 1 d . . . . .
C12 C 0.3604(5) 0.9824(4) 0.6727(3) 0.0151(9) Uani 1 1 d . . . . .
C13 C -0.2326(5) 1.1124(5) 0.8518(3) 0.0229(11) Uani 1 1 d . . . . .
H13A H -0.231277 1.195050 0.858505 0.034 Uiso 1 1 calc R U . . .
H13B H -0.249028 1.079276 0.896262 0.034 Uiso 1 1 calc R U . . .
H13C H -0.296320 1.088942 0.814432 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4982(5) 1.1423(4) 0.6911(3) 0.0192(10) Uani 1 1 d . . . . .
C6 C 0.0565(5) 1.0914(4) 0.7590(3) 0.0177(9) Uani 1 1 d . . . . .
H6 H 0.093982 1.131564 0.724738 0.021 Uiso 1 1 calc R U . . .
C35 C 0.6213(5) 0.4638(5) 0.5649(3) 0.0218(10) Uani 1 1 d . . . . .
H35A H 0.648319 0.528826 0.540392 0.033 Uiso 1 1 calc R U . . .
H35B H 0.583437 0.407282 0.529926 0.033 Uiso 1 1 calc R U . . .
H35C H 0.691232 0.430368 0.591435 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6003(5) 0.8556(4) 0.8210(3) 0.0201(10) Uani 1 1 d . . . . .
H39 H 0.665529 0.894404 0.848306 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1749(5) 0.3948(4) 0.8555(3) 0.0210(10) Uani 1 1 d . . . . .
H31 H 0.209235 0.329855 0.876603 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3360(5) 1.1220(4) 0.7665(3) 0.0191(10) Uani 1 1 d . . . . .
H8 H 0.293694 1.151399 0.804672 0.023 Uiso 1 1 calc R U . . .
C38 C 0.6101(5) 0.7726(4) 0.7708(3) 0.0203(10) Uani 1 1 d . . . . .
H38 H 0.683009 0.741508 0.755684 0.024 Uiso 1 1 calc R U . . .
C1 C 0.1119(4) 0.9932(4) 0.7854(3) 0.0162(9) Uani 1 1 d . . . . .
C43 C 0.4357(5) 0.9513(4) 0.8813(3) 0.0208(10) Uani 1 1 d . . . . .
H43A H 0.349031 0.965264 0.870321 0.031 Uiso 1 1 calc R U . . .
H43B H 0.480658 1.023015 0.883389 0.031 Uiso 1 1 calc R U . . .
H43C H 0.448771 0.916898 0.927268 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6099(5) 1.2035(5) 0.6707(3) 0.0239(11) Uani 1 1 d . . . . .
H14A H 0.621326 1.275068 0.699037 0.036 Uiso 1 1 calc R U . . .
H14B H 0.598800 1.218731 0.620199 0.036 Uiso 1 1 calc R U . . .
H14C H 0.681351 1.155956 0.679661 0.036 Uiso 1 1 calc R U . . .
C36 C -0.0139(5) 0.3644(5) 0.9186(3) 0.0235(11) Uani 1 1 d . . . . .
H36A H 0.013591 0.390954 0.967390 0.035 Uiso 1 1 calc R U . . .
H36B H -0.000061 0.282875 0.912655 0.035 Uiso 1 1 calc R U . . .
H36C H -0.100597 0.379687 0.909027 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 I3 2.9454(5) . ?
I2 I1 2.9044(5) . ?
I5 I4 2.9379(5) . ?
I5 I6 2.8972(6) . ?
Co1 N8 1.922(4) . ?
Co1 N3 1.932(4) . ?
Co1 C18 1.948(5) . ?
Co1 C40 1.949(5) . ?
Co1 C37 1.946(5) . ?
Co1 C15 1.945(5) . ?
N4 C18 1.361(6) . ?
N4 C19 1.393(6) . ?
N4 C12 1.423(6) . ?
N5 C20 1.392(7) . ?
N5 C18 1.356(6) . ?
N5 C22 1.472(6) . ?
N7 C37 1.356(6) . ?
N7 C24 1.423(6) . ?
N7 C38 1.389(6) . ?
N1 C17 1.374(7) . ?
N1 C21 1.457(7) . ?
N1 C15 1.364(6) . ?
N9 C40 1.355(6) . ?
N9 C34 1.431(6) . ?
N9 C41 1.394(6) . ?
N10 C40 1.356(6) . ?
N10 C42 1.380(7) . ?
N10 C44 1.465(6) . ?
N2 C16 1.391(6) . ?
N2 C2 1.435(6) . ?
N2 C15 1.358(6) . ?
N6 C37 1.360(6) . ?
N6 C39 1.376(7) . ?
N6 C43 1.467(7) . ?
N8 C23 1.389(6) . ?
N8 C29 1.392(6) . ?
N3 C7 1.407(6) . ?
N3 C1 1.391(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.340(7) . ?
C19 H19 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.340(8) . ?
C4 C5 1.396(7) . ?
C4 C3 1.390(7) . ?
C4 C13 1.500(7) . ?
C23 C28 1.412(7) . ?
C23 C24 1.411(7) . ?
C29 C34 1.407(7) . ?
C29 C30 1.408(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.391(7) . ?
C25 C24 1.384(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(7) . ?
C27 C28 1.378(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 C12 1.401(7) . ?
C7 C8 1.411(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(8) . ?
C9 C8 1.385(7) . ?
C34 C33 1.388(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.392(7) . ?
C16 H16 0.9500 . ?
C26 C35 1.499(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.349(8) . ?
C41 H41 0.9500 . ?
C32 C31 1.402(8) . ?
C32 C36 1.510(7) . ?
C28 H28 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C2 C1 1.401(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(7) . ?
C11 C10 1.396(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 C14 1.523(7) . ?
C6 H6 0.9500 . ?
C6 C1 1.410(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.343(7) . ?
C31 H31 0.9500 . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
I1 I2 I3 174.218(17) . . ?
I6 I5 I4 172.455(19) . . ?
N8 Co1 N3 178.64(18) . . ?
N8 Co1 C18 91.70(18) . . ?
N8 Co1 C40 88.24(18) . . ?
N8 Co1 C37 87.23(18) . . ?
N8 Co1 C15 93.78(19) . . ?
N3 Co1 C18 87.84(19) . . ?
N3 Co1 C40 93.02(18) . . ?
N3 Co1 C37 91.51(19) . . ?
N3 Co1 C15 86.73(19) . . ?
C18 Co1 C40 88.0(2) . . ?
C37 Co1 C18 91.8(2) . . ?
C37 Co1 C40 175.45(19) . . ?
C15 Co1 C18 174.0(2) . . ?
C15 Co1 C40 89.9(2) . . ?
C15 Co1 C37 90.8(2) . . ?
C18 N4 C19 111.1(4) . . ?
C18 N4 C12 124.4(4) . . ?
C19 N4 C12 124.1(4) . . ?
C20 N5 C22 120.3(4) . . ?
C18 N5 C20 111.0(4) . . ?
C18 N5 C22 128.6(4) . . ?
C37 N7 C24 124.8(4) . . ?
C37 N7 C38 110.8(4) . . ?
C38 N7 C24 123.4(4) . . ?
C17 N1 C21 121.4(4) . . ?
C15 N1 C17 110.5(4) . . ?
C15 N1 C21 127.9(4) . . ?
C40 N9 C34 124.8(4) . . ?
C40 N9 C41 111.4(4) . . ?
C41 N9 C34 123.3(4) . . ?
C40 N10 C42 111.1(4) . . ?
C40 N10 C44 127.8(4) . . ?
C42 N10 C44 121.0(4) . . ?
C16 N2 C2 123.9(4) . . ?
C15 N2 C16 110.9(4) . . ?
C15 N2 C2 124.4(4) . . ?
C37 N6 C39 110.4(4) . . ?
C37 N6 C43 127.4(4) . . ?
C39 N6 C43 121.9(4) . . ?
C23 N8 Co1 120.4(3) . . ?
C23 N8 C29 119.6(4) . . ?
C29 N8 Co1 120.0(3) . . ?
C7 N3 Co1 119.0(3) . . ?
C1 N3 Co1 121.0(3) . . ?
C1 N3 C7 120.0(4) . . ?
N5 C20 H20 126.5 . . ?
C19 C20 N5 107.0(4) . . ?
C19 C20 H20 126.5 . . ?
N4 C18 Co1 121.1(3) . . ?
N5 C18 Co1 134.2(4) . . ?
N5 C18 N4 104.3(4) . . ?
N4 C19 H19 126.7 . . ?
C20 C19 N4 106.6(4) . . ?
C20 C19 H19 126.7 . . ?
N9 C40 Co1 120.8(3) . . ?
N9 C40 N10 104.3(4) . . ?
N10 C40 Co1 134.5(4) . . ?
N1 C17 H17 126.0 . . ?
C16 C17 N1 108.0(5) . . ?
C16 C17 H17 126.0 . . ?
C5 C4 C13 120.6(5) . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C13 121.8(5) . . ?
N8 C23 C28 122.0(4) . . ?
N8 C23 C24 121.6(4) . . ?
C24 C23 C28 116.3(4) . . ?
N7 C37 Co1 120.8(3) . . ?
N7 C37 N6 104.8(4) . . ?
N6 C37 Co1 134.4(4) . . ?
N8 C29 C34 121.0(4) . . ?
N8 C29 C30 121.9(4) . . ?
C34 C29 C30 117.0(4) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(5) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.7(5) . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C7 C8 122.2(4) . . ?
C12 C7 N3 120.8(4) . . ?
C12 C7 C8 116.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C10 C9 H9 119.1 . . ?
C10 C9 C8 121.8(5) . . ?
C8 C9 H9 119.1 . . ?
C29 C34 N9 119.1(4) . . ?
C33 C34 N9 118.8(4) . . ?
C33 C34 C29 121.9(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
N2 C16 H16 126.9 . . ?
C17 C16 N2 106.2(5) . . ?
C17 C16 H16 126.9 . . ?
C25 C26 C27 117.2(5) . . ?
C25 C26 C35 120.7(5) . . ?
C27 C26 C35 122.1(5) . . ?
N10 C42 H42 126.3 . . ?
C41 C42 N10 107.3(5) . . ?
C41 C42 H42 126.3 . . ?
N9 C41 H41 127.1 . . ?
C42 C41 N9 105.8(4) . . ?
C42 C41 H41 127.1 . . ?
C33 C32 C31 118.1(5) . . ?
C33 C32 C36 120.6(5) . . ?
C31 C32 C36 121.3(5) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.6(5) . . ?
C27 C28 H28 119.2 . . ?
N10 C44 H44A 109.5 . . ?
N10 C44 H44B 109.5 . . ?
N10 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C3 C2 N2 118.6(4) . . ?
C3 C2 C1 121.6(5) . . ?
C1 C2 N2 119.5(4) . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C23 C24 N7 119.6(4) . . ?
C25 C24 N7 118.9(4) . . ?
C25 C24 C23 121.3(4) . . ?
N1 C15 Co1 133.9(4) . . ?
N2 C15 Co1 121.6(3) . . ?
N2 C15 N1 104.5(4) . . ?
C7 C12 N4 119.5(4) . . ?
C11 C12 N4 118.6(4) . . ?
C11 C12 C7 121.7(4) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 C11 118.2(5) . . ?
C9 C10 C14 122.5(5) . . ?
C11 C10 C14 119.3(5) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C1 121.0(5) . . ?
C1 C6 H6 119.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C39 H39 126.1 . . ?
C38 C39 N6 107.8(5) . . ?
C38 C39 H39 126.1 . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
N7 C38 H38 126.9 . . ?
C39 C38 N7 106.2(5) . . ?
C39 C38 H38 126.9 . . ?
N3 C1 C2 121.6(4) . . ?
N3 C1 C6 121.4(5) . . ?
C2 C1 C6 116.8(5) . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N8 C23 C28 -145.0(4) . . . . ?
Co1 N8 C23 C24 30.1(6) . . . . ?
Co1 N8 C29 C34 31.9(6) . . . . ?
Co1 N8 C29 C30 -142.8(4) . . . . ?
Co1 N3 C7 C12 34.1(6) . . . . ?
Co1 N3 C7 C8 -140.4(4) . . . . ?
Co1 N3 C1 C2 29.5(6) . . . . ?
Co1 N3 C1 C6 -145.9(4) . . . . ?
N5 C20 C19 N4 -0.2(6) . . . . ?
N1 C17 C16 N2 0.3(6) . . . . ?
N9 C34 C33 C32 171.2(5) . . . . ?
N10 C42 C41 N9 -0.4(6) . . . . ?
N2 C2 C1 N3 15.8(7) . . . . ?
N2 C2 C1 C6 -168.6(4) . . . . ?
N6 C39 C38 N7 0.0(6) . . . . ?
N8 C23 C28 C27 172.1(5) . . . . ?
N8 C23 C24 N7 14.9(7) . . . . ?
N8 C23 C24 C25 -170.8(5) . . . . ?
N8 C29 C34 N9 16.4(7) . . . . ?
N8 C29 C34 C33 -169.1(5) . . . . ?
N8 C29 C30 C31 171.3(5) . . . . ?
N3 C7 C12 N4 15.3(7) . . . . ?
N3 C7 C12 C11 -169.0(5) . . . . ?
N3 C7 C8 C9 170.8(5) . . . . ?
C20 N5 C18 Co1 172.2(4) . . . . ?
C20 N5 C18 N4 0.0(5) . . . . ?
C18 N4 C19 C20 0.2(6) . . . . ?
C18 N4 C12 C7 -33.7(7) . . . . ?
C18 N4 C12 C11 150.5(5) . . . . ?
C18 N5 C20 C19 0.1(6) . . . . ?
C19 N4 C18 Co1 -173.6(4) . . . . ?
C19 N4 C18 N5 -0.1(5) . . . . ?
C19 N4 C12 C7 137.8(5) . . . . ?
C19 N4 C12 C11 -38.1(7) . . . . ?
C40 N9 C34 C29 -33.0(7) . . . . ?
C40 N9 C34 C33 152.4(5) . . . . ?
C40 N9 C41 C42 0.7(6) . . . . ?
C40 N10 C42 C41 0.0(6) . . . . ?
C17 N1 C15 Co1 -177.3(4) . . . . ?
C17 N1 C15 N2 1.3(5) . . . . ?
C4 C5 C6 C1 -1.8(8) . . . . ?
C4 C3 C2 N2 170.1(4) . . . . ?
C4 C3 C2 C1 -4.2(7) . . . . ?
C23 N8 C29 C34 -147.9(5) . . . . ?
C23 N8 C29 C30 37.3(7) . . . . ?
C37 N7 C24 C23 -24.1(7) . . . . ?
C37 N7 C24 C25 161.5(5) . . . . ?
C37 N7 C38 C39 0.8(6) . . . . ?
C37 N6 C39 C38 -0.7(6) . . . . ?
C29 N8 C23 C28 34.8(7) . . . . ?
C29 N8 C23 C24 -150.0(5) . . . . ?
C29 C34 C33 C32 -3.3(8) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?
C21 N1 C17 C16 173.4(5) . . . . ?
C21 N1 C15 Co1 8.7(8) . . . . ?
C21 N1 C15 N2 -172.7(5) . . . . ?
C22 N5 C20 C19 176.9(5) . . . . ?
C22 N5 C18 Co1 -4.3(8) . . . . ?
C22 N5 C18 N4 -176.5(5) . . . . ?
C7 N3 C1 C2 -150.9(5) . . . . ?
C7 N3 C1 C6 33.7(7) . . . . ?
C5 C4 C3 C2 -0.5(7) . . . . ?
C5 C6 C1 N3 172.9(5) . . . . ?
C5 C6 C1 C2 -2.8(7) . . . . ?
C3 C4 C5 C6 3.4(8) . . . . ?
C3 C2 C1 N3 -169.9(4) . . . . ?
C3 C2 C1 C6 5.7(7) . . . . ?
C34 N9 C40 Co1 -1.9(6) . . . . ?
C34 N9 C40 N10 171.3(4) . . . . ?
C34 N9 C41 C42 -171.4(5) . . . . ?
C34 C29 C30 C31 -3.7(7) . . . . ?
C34 C33 C32 C31 -1.6(8) . . . . ?
C34 C33 C32 C36 176.3(5) . . . . ?
C30 C29 C34 N9 -168.6(4) . . . . ?
C30 C29 C34 C33 5.9(7) . . . . ?
C33 C32 C31 C30 3.8(8) . . . . ?
C16 N2 C2 C3 -30.8(7) . . . . ?
C16 N2 C2 C1 143.6(5) . . . . ?
C16 N2 C15 Co1 177.7(3) . . . . ?
C16 N2 C15 N1 -1.1(5) . . . . ?
C26 C25 C24 N7 171.8(5) . . . . ?
C26 C25 C24 C23 -2.6(8) . . . . ?
C26 C27 C28 C23 -0.2(8) . . . . ?
C42 N10 C40 Co1 172.2(4) . . . . ?
C42 N10 C40 N9 0.4(6) . . . . ?
C41 N9 C40 Co1 -173.9(3) . . . . ?
C41 N9 C40 N10 -0.7(5) . . . . ?
C41 N9 C34 C29 138.1(5) . . . . ?
C41 N9 C34 C33 -36.5(7) . . . . ?
C28 C23 C24 N7 -169.7(4) . . . . ?
C28 C23 C24 C25 4.6(7) . . . . ?
C28 C27 C26 C25 2.4(8) . . . . ?
C28 C27 C26 C35 -177.9(5) . . . . ?
C44 N10 C40 Co1 -4.8(8) . . . . ?
C44 N10 C40 N9 -176.6(5) . . . . ?
C44 N10 C42 C41 177.3(5) . . . . ?
C2 N2 C16 C17 -169.6(5) . . . . ?
C2 N2 C15 Co1 -12.3(7) . . . . ?
C2 N2 C15 N1 168.9(4) . . . . ?
C24 N7 C37 Co1 -13.1(6) . . . . ?
C24 N7 C37 N6 168.1(4) . . . . ?
C24 N7 C38 C39 -168.7(5) . . . . ?
C24 C23 C28 C27 -3.3(7) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C24 C25 C26 C35 179.3(5) . . . . ?
C15 N1 C17 C16 -1.1(6) . . . . ?
C15 N2 C16 C17 0.5(6) . . . . ?
C15 N2 C2 C3 160.4(5) . . . . ?
C15 N2 C2 C1 -25.2(7) . . . . ?
C12 N4 C18 Co1 -1.2(7) . . . . ?
C12 N4 C18 N5 172.3(4) . . . . ?
C12 N4 C19 C20 -172.3(5) . . . . ?
C12 C7 C8 C9 -3.9(8) . . . . ?
C12 C11 C10 C9 -1.9(8) . . . . ?
C12 C11 C10 C14 177.9(5) . . . . ?
C13 C4 C5 C6 -176.5(5) . . . . ?
C13 C4 C3 C2 179.4(5) . . . . ?
C10 C9 C8 C7 -0.8(8) . . . . ?
C10 C11 C12 N4 172.8(5) . . . . ?
C10 C11 C12 C7 -3.0(8) . . . . ?
C39 N6 C37 Co1 -177.3(4) . . . . ?
C39 N6 C37 N7 1.2(5) . . . . ?
C8 C7 C12 N4 -169.9(4) . . . . ?
C8 C7 C12 C11 5.8(7) . . . . ?
C8 C9 C10 C11 3.7(8) . . . . ?
C8 C9 C10 C14 -176.0(5) . . . . ?
C38 N7 C37 Co1 177.6(4) . . . . ?
C38 N7 C37 N6 -1.2(5) . . . . ?
C38 N7 C24 C23 143.9(5) . . . . ?
C38 N7 C24 C25 -30.5(7) . . . . ?
C1 N3 C7 C12 -145.6(5) . . . . ?
C1 N3 C7 C8 39.9(7) . . . . ?
C43 N6 C37 Co1 9.2(8) . . . . ?
C43 N6 C37 N7 -172.3(5) . . . . ?
C43 N6 C39 C38 173.2(5) . . . . ?
C36 C32 C31 C30 -174.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ab80_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2352279'
loop_
_audit_author_name
_audit_author_address
'Sanha Park'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-07-01 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2024-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H44 Co N10, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C46 H47 Co F12 N11 P2'
_chemical_formula_weight         1102.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   41.229(2)
_cell_length_b                   41.229(2)
_cell_length_c                   20.2204(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     29766(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9035
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.7362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             10170
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            231144
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9804
_reflns_number_total             12104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.063(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12104
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+81.8744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1282
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.937(19)
 0.063(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C013(H013), C014(H014), C016(H016),
 C01A(H01A), C01B(H01B), C01D(H01D), C01G(H01G), C01N(H01Q), C01O(H01R),
 C01Q(H01V), C01R(H01W)
3.b Idealised Me refined as rotating group:
 C01H(H01C,H01E,H01F), C01J(H01H,H01I,H01J), C01K(H01K,H01L,H01M), C01L(H01N,
 H01O,H01P), C01P(H01S,H01T,H01U), C01S(H01X,H01Y,H), C01U(H01Z,HA,HB),
 C01V(H01,HC,HD), C01Y(H0AA,HE,HF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.36625(2) 0.20214(2) 0.44393(3) 0.02580(17) Uani 1 1 d . . . . .
P002 P 0.38142(4) 0.04811(4) 0.67650(7) 0.0330(3) Uani 1 1 d . . . . .
P003 P 0.52745(8) 0.37469(7) 0.35426(15) 0.0825(7) Uani 1 1 d . . . . .
F004 F 0.35778(10) 0.04215(10) 0.61083(17) 0.0460(9) Uani 1 1 d . . . . .
F005 F 0.40497(12) 0.05431(12) 0.74243(16) 0.0510(10) Uani 1 1 d . . . . .
F006 F 0.41336(11) 0.04721(13) 0.63566(17) 0.0583(11) Uani 1 1 d . . . . .
F007 F 0.40244(14) 0.09252(11) 0.6655(2) 0.0660(13) Uani 1 1 d . . . . .
N008 N 0.38060(13) 0.15279(13) 0.5256(2) 0.0275(10) Uani 1 1 d . . . . .
F009 F 0.36151(13) 0.00468(12) 0.6877(3) 0.0797(15) Uani 1 1 d . . . . .
N00A N 0.43780(13) 0.21171(14) 0.3988(2) 0.0320(11) Uani 1 1 d . . . . .
N00B N 0.29292(13) 0.18080(12) 0.3888(2) 0.0266(10) Uani 1 1 d . . . . .
N00C N 0.33795(13) 0.11910(12) 0.4550(2) 0.0273(10) Uani 1 1 d . . . . .
N00D N 0.36920(12) 0.21510(12) 0.5353(2) 0.0236(9) Uani 1 1 d . . . . .
N00E N 0.45023(14) 0.26008(13) 0.4587(2) 0.0359(11) Uani 1 1 d . . . . .
N00F N 0.39138(14) 0.27808(13) 0.3767(2) 0.0328(11) Uani 1 1 d . . . . .
N00G N 0.35628(16) 0.26569(14) 0.4629(2) 0.0395(12) Uani 1 1 d . . . . .
N00H N 0.28446(14) 0.15749(13) 0.4868(2) 0.0297(10) Uani 1 1 d . . . . .
N00I N 0.36278(13) 0.18744(13) 0.3534(2) 0.0289(10) Uani 1 1 d . . . . .
F00J F 0.35068(17) 0.0503(2) 0.7191(2) 0.107(2) Uani 1 1 d . . . . .
C00K C 0.37082(16) 0.11587(14) 0.5386(3) 0.0285(12) Uani 1 1 d . . . . .
H00K H 0.381041 0.107163 0.571548 0.034 Uiso 1 1 calc R . . . .
C00L C 0.34380(16) 0.09506(16) 0.4946(3) 0.0292(12) Uani 1 1 d . . . . .
H00L H 0.330987 0.068523 0.491223 0.035 Uiso 1 1 calc R . . . .
C00M C 0.30928(16) 0.19403(14) 0.3269(2) 0.0266(12) Uani 1 1 d . . . . .
C00N C 0.40231(15) 0.18287(15) 0.5694(2) 0.0284(12) Uani 1 1 d . . . . .
C00O C 0.33630(17) 0.25004(16) 0.5221(2) 0.0304(12) Uani 1 1 d . . . . .
C00P C 0.30973(19) 0.25823(18) 0.5436(3) 0.0397(15) Uani 1 1 d . . . . .
H00P H 0.303183 0.272691 0.515887 0.048 Uiso 1 1 calc R . . . .
N00Q N 0.2442(2) -0.01639(17) 0.7740(3) 0.0640(18) Uani 1 1 d . . . . .
C00R C 0.39469(15) 0.21212(16) 0.5784(2) 0.0278(12) Uani 1 1 d . . . . .
C00S C 0.3690(2) 0.30348(18) 0.4432(3) 0.0470(17) Uani 1 1 d . . . . .
H00S H 0.363734 0.320847 0.464529 0.056 Uiso 1 1 calc R . . . .
C00T C 0.38365(19) 0.11953(18) 0.2713(3) 0.0403(14) Uani 1 1 d . . . . .
H00T H 0.371526 0.099087 0.241518 0.048 Uiso 1 1 calc R . . . .
C00U C 0.43029(17) 0.18129(17) 0.6069(3) 0.0369(14) Uani 1 1 d . . . . .
H00U H 0.435935 0.161959 0.598674 0.044 Uiso 1 1 calc R . . . .
C00V C 0.41843(18) 0.17917(17) 0.3587(2) 0.0343(14) Uani 1 1 d . . . . .
C00W C 0.38972(18) 0.30960(15) 0.3892(3) 0.0394(15) Uani 1 1 d . . . . .
H00W H 0.401285 0.332021 0.363957 0.047 Uiso 1 1 calc R . . . .
C00X C 0.25441(17) 0.16163(17) 0.4010(3) 0.0353(13) Uani 1 1 d . . . . .
H00X H 0.235375 0.159498 0.371866 0.042 Uiso 1 1 calc R . . . .
C00Y C 0.36602(19) 0.13937(18) 0.2879(2) 0.0366(14) Uani 1 1 d . . . . .
H00Y H 0.342418 0.132630 0.268850 0.044 Uiso 1 1 calc R . . . .
C00Z C 0.41825(19) 0.12823(18) 0.2964(3) 0.0408(15) Uani 1 1 d . . . . .
C010 C 0.38260(17) 0.16950(16) 0.3328(3) 0.0312(13) Uani 1 1 d . . . . .
C011 C 0.45004(18) 0.20817(19) 0.6566(3) 0.0395(14) Uani 1 1 d . . . . .
C012 C 0.2918(2) 0.24610(19) 0.6048(3) 0.0488(17) Uani 1 1 d . . . . .
C013 C 0.24932(17) 0.14659(16) 0.4627(3) 0.0340(13) Uani 1 1 d . . . . .
H013 H 0.226123 0.131571 0.484591 0.041 Uiso 1 1 calc R . . . .
C014 C 0.43512(19) 0.1589(2) 0.3411(3) 0.0416(15) Uani 1 1 d . . . . .
H014 H 0.458857 0.165566 0.359503 0.050 Uiso 1 1 calc R . . . .
C015 C 0.34653(16) 0.22748(15) 0.5625(2) 0.0291(12) Uani 1 1 d . . . . .
C016 C 0.47648(19) 0.2351(2) 0.3991(3) 0.0514(17) Uani 1 1 d . . . . .
H016 H 0.494141 0.230332 0.377436 0.062 Uiso 1 1 calc R . . . .
C017 C 0.36075(14) 0.15511(16) 0.4743(2) 0.0278(12) Uani 1 1 d . . . . .
C018 C 0.37162(17) 0.25050(17) 0.4221(2) 0.0320(13) Uani 1 1 d . . . . .
C019 C 0.31270(16) 0.17890(14) 0.4449(2) 0.0239(11) Uani 1 1 d . . . . .
C01A C 0.33209(17) 0.20922(15) 0.1957(3) 0.0329(13) Uani 1 1 d . . . . .
H01A H 0.340440 0.214683 0.151147 0.039 Uiso 1 1 calc R . . . .
C01B C 0.35216(17) 0.20086(16) 0.2403(2) 0.0305(12) Uani 1 1 d . . . . .
H01B H 0.373733 0.200267 0.225516 0.037 Uiso 1 1 calc R . . . .
C01C C 0.34128(15) 0.19305(15) 0.3082(2) 0.0258(11) Uani 1 1 d . . . . .
C01D C 0.28860(18) 0.20263(17) 0.2808(3) 0.0356(13) Uani 1 1 d . . . . .
H01D H 0.267085 0.203499 0.295028 0.043 Uiso 1 1 calc R . . . .
C01E C 0.42124(17) 0.22692(15) 0.4371(3) 0.0333(13) Uani 1 1 d . . . . .
C01F C 0.30002(17) 0.20988(16) 0.2142(3) 0.0362(13) Uani 1 1 d . . . . .
C01G C 0.41369(17) 0.23824(17) 0.6297(2) 0.0345(13) Uani 1 1 d . . . . .
H01G H 0.408376 0.257801 0.637905 0.041 Uiso 1 1 calc R . . . .
C01H C 0.27894(19) 0.21803(19) 0.1651(3) 0.0425(15) Uani 1 1 d . . . . .
H01C H 0.296336 0.236258 0.133074 0.064 Uiso 1 1 calc GR . . . .
H01E H 0.265022 0.228404 0.187418 0.064 Uiso 1 1 calc GR . . . .
H01F H 0.261361 0.194904 0.142114 0.064 Uiso 1 1 calc GR . . . .
C01I C 0.2721(2) -0.01016(19) 0.8011(3) 0.0491(17) Uani 1 1 d . . . . .
C01J C 0.41522(19) 0.27673(16) 0.3222(3) 0.0391(14) Uani 1 1 d . . . . .
H01H H 0.405456 0.279237 0.279500 0.059 Uiso 1 1 calc GR . . . .
H01I H 0.414807 0.252775 0.323779 0.059 Uiso 1 1 calc GR . . . .
H01J H 0.441003 0.297311 0.327703 0.059 Uiso 1 1 calc GR . . . .
C01K C 0.30866(16) 0.10478(15) 0.4057(3) 0.0310(12) Uani 1 1 d . . . . .
H01K H 0.309041 0.084524 0.381011 0.047 Uiso 1 1 calc GR . . . .
H01L H 0.312729 0.124948 0.375224 0.047 Uiso 1 1 calc GR . . . .
H01M H 0.284315 0.095138 0.427516 0.047 Uiso 1 1 calc GR . . . .
C01L C 0.2624(2) 0.2550(2) 0.6273(3) 0.0548(19) Uani 1 1 d . . . . .
H01N H 0.261854 0.273419 0.597213 0.082 Uiso 1 1 calc GR . . . .
H01O H 0.268204 0.265396 0.672158 0.082 Uiso 1 1 calc GR . . . .
H01P H 0.237818 0.232116 0.627160 0.082 Uiso 1 1 calc GR . . . .
F01M F 0.5474(2) 0.41203(17) 0.3963(3) 0.120(2) Uani 1 1 d . . . . .
C01N C 0.30378(19) 0.22682(18) 0.6450(3) 0.0405(15) Uani 1 1 d . . . . .
H01Q H 0.293495 0.219752 0.688169 0.049 Uiso 1 1 calc R . . . .
C01O C 0.43967(16) 0.23539(16) 0.6675(3) 0.0355(13) Uani 1 1 d . . . . .
H01R H 0.451252 0.252636 0.702709 0.043 Uiso 1 1 calc R . . . .
C01P C 0.4783(2) 0.2050(2) 0.6975(4) 0.0536(18) Uani 1 1 d . . . . .
H01S H 0.466411 0.180538 0.719581 0.080 Uiso 1 1 calc GR . . . .
H01T H 0.488426 0.224901 0.730863 0.080 Uiso 1 1 calc GR . . . .
H01U H 0.498644 0.207389 0.669131 0.080 Uiso 1 1 calc GR . . . .
C01Q C 0.48433(18) 0.26477(18) 0.4344(3) 0.0416(15) Uani 1 1 d . . . . .
H01V H 0.508555 0.285604 0.442244 0.050 Uiso 1 1 calc R . . . .
C01R C 0.33040(17) 0.21746(18) 0.6243(3) 0.0345(13) Uani 1 1 d . . . . .
H01W H 0.337490 0.203948 0.653306 0.041 Uiso 1 1 calc R . . . .
C01S C 0.44794(19) 0.28727(17) 0.4986(3) 0.0419(14) Uani 1 1 d . . . . .
H01X H 0.456849 0.310485 0.473377 0.063 Uiso 1 1 calc GR . . . .
H01Y H 0.463513 0.292258 0.538131 0.063 Uiso 1 1 calc GR . . . .
H H 0.421862 0.277788 0.511925 0.063 Uiso 1 1 calc GR . . . .
F01T F 0.5026(2) 0.3895(2) 0.3207(4) 0.136(3) Uani 1 1 d . . . . .
C01U C 0.4397(2) 0.1093(2) 0.2765(4) 0.0562(19) Uani 1 1 d . . . . .
H01Z H 0.450428 0.104377 0.315940 0.084 Uiso 1 1 calc GR . . . .
HA H 0.459961 0.125579 0.246245 0.084 Uiso 1 1 calc GR . . . .
HB H 0.422887 0.085594 0.254343 0.084 Uiso 1 1 calc GR . . . .
C01V C 0.28805(17) 0.14080(16) 0.5490(3) 0.0342(13) Uani 1 1 d . . . . .
H01 H 0.275730 0.146556 0.584911 0.051 Uiso 1 1 calc GR . . . .
HC H 0.314618 0.151197 0.559663 0.051 Uiso 1 1 calc GR . . . .
HD H 0.276171 0.113586 0.543881 0.051 Uiso 1 1 calc GR . . . .
F01W F 0.5575(2) 0.3960(2) 0.2972(6) 0.172(4) Uani 1 1 d . . . . .
F01X F 0.50943(18) 0.33819(16) 0.3087(4) 0.133(3) Uani 1 1 d . . . . .
C01Y C 0.3045(2) -0.0002(3) 0.8351(4) 0.082(3) Uani 1 1 d . . . . .
H0AA H 0.314479 0.025159 0.852970 0.123 Uiso 1 1 calc GR . . . .
HE H 0.322870 -0.000739 0.805226 0.123 Uiso 1 1 calc GR . . . .
HF H 0.299187 -0.017816 0.871567 0.123 Uiso 1 1 calc GR . . . .
F01Z F 0.5543(4) 0.3616(3) 0.3870(6) 0.207(5) Uani 1 1 d . . . . .
F022 F 0.4985(4) 0.3552(2) 0.4062(6) 0.252(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 N00D 1.910(4) . ?
Co01 N00I 1.912(5) . ?
Co01 C017 1.936(6) . ?
Co01 C018 1.943(6) . ?
Co01 C019 1.918(6) . ?
Co01 C01E 1.971(6) . ?
P002 F004 1.592(3) . ?
P002 F005 1.593(4) . ?
P002 F006 1.570(4) . ?
P002 F007 1.602(4) . ?
P002 F009 1.569(4) . ?
P002 F00J 1.573(5) . ?
P003 F01M 1.582(6) . ?
P003 F01T 1.585(8) . ?
P003 F01W 1.596(8) . ?
P003 F01X 1.596(6) . ?
P003 F01Z 1.597(9) . ?
P003 F022 1.488(8) . ?
N008 C00K 1.391(7) . ?
N008 C00N 1.418(7) . ?
N008 C017 1.354(7) . ?
N00A C00V 1.423(8) . ?
N00A C016 1.391(8) . ?
N00A C01E 1.373(7) . ?
N00B C00M 1.397(6) . ?
N00B C00X 1.397(8) . ?
N00B C019 1.422(6) . ?
N00C C00L 1.386(7) . ?
N00C C017 1.359(7) . ?
N00C C01K 1.444(7) . ?
N00D C00R 1.417(7) . ?
N00D C015 1.384(7) . ?
N00E C01E 1.362(7) . ?
N00E C01Q 1.408(8) . ?
N00E C01S 1.423(7) . ?
N00F C00W 1.359(7) . ?
N00F C018 1.369(7) . ?
N00F C01J 1.496(8) . ?
N00G C00O 1.412(7) . ?
N00G C00S 1.430(8) . ?
N00G C018 1.367(7) . ?
N00H C013 1.374(7) . ?
N00H C019 1.351(7) . ?
N00H C01V 1.477(7) . ?
N00I C010 1.411(7) . ?
N00I C01C 1.371(7) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.347(8) . ?
C00L H00L 0.9500 . ?
C00M C01C 1.392(8) . ?
C00M C01D 1.422(8) . ?
C00N C00R 1.402(8) . ?
C00N C00U 1.409(8) . ?
C00O C00P 1.368(8) . ?
C00O C015 1.451(7) . ?
C00P H00P 0.9500 . ?
C00P C012 1.399(9) . ?
N00Q C01I 1.180(9) . ?
C00R C01G 1.417(8) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.329(9) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.380(8) . ?
C00T C00Z 1.382(9) . ?
C00U H00U 0.9500 . ?
C00U C011 1.414(9) . ?
C00V C010 1.424(9) . ?
C00V C014 1.369(8) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C013 1.360(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.408(8) . ?
C00Z C014 1.421(9) . ?
C00Z C01U 1.499(9) . ?
C011 C01O 1.403(9) . ?
C011 C01P 1.488(9) . ?
C012 C01L 1.506(9) . ?
C012 C01N 1.388(9) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 C01R 1.378(8) . ?
C016 H016 0.9500 . ?
C016 C01Q 1.311(9) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.379(8) . ?
C01A C01F 1.387(9) . ?
C01B H01B 0.9500 . ?
C01B C01C 1.430(7) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.410(8) . ?
C01F C01H 1.464(8) . ?
C01G H01G 0.9500 . ?
C01G C01O 1.368(8) . ?
C01H H01C 0.9800 . ?
C01H H01E 0.9800 . ?
C01H H01F 0.9800 . ?
C01I C01Y 1.369(11) . ?
C01J H01H 0.9800 . ?
C01J H01I 0.9800 . ?
C01J H01J 0.9800 . ?
C01K H01K 0.9800 . ?
C01K H01L 0.9800 . ?
C01K H01M 0.9800 . ?
C01L H01N 0.9800 . ?
C01L H01O 0.9800 . ?
C01L H01P 0.9800 . ?
C01N H01Q 0.9500 . ?
C01N C01R 1.397(8) . ?
C01O H01R 0.9500 . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P H01U 0.9800 . ?
C01Q H01V 0.9500 . ?
C01R H01W 0.9500 . ?
C01S H01X 0.9800 . ?
C01S H01Y 0.9800 . ?
C01S H 0.9800 . ?
C01U H01Z 0.9800 . ?
C01U HA 0.9800 . ?
C01U HB 0.9800 . ?
C01V H01 0.9800 . ?
C01V HC 0.9800 . ?
C01V HD 0.9800 . ?
C01Y H0AA 0.9800 . ?
C01Y HE 0.9800 . ?
C01Y HF 0.9800 . ?

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
N00D Co01 C017 86.10(18) . . ?
N00D Co01 C018 88.51(19) . . ?
N00D Co01 C019 91.5(2) . . ?
N00D Co01 C01E 91.5(2) . . ?
N00I Co01 N00D 178.02(19) . . ?
N00I Co01 C017 91.94(19) . . ?
N00I Co01 C018 93.4(2) . . ?
N00I Co01 C019 88.1(2) . . ?
N00I Co01 C01E 88.9(2) . . ?
C017 Co01 C018 174.6(2) . . ?
C017 Co01 C01E 94.0(2) . . ?
C018 Co01 C01E 86.6(2) . . ?
C019 Co01 C017 88.1(2) . . ?
C019 Co01 C018 91.6(2) . . ?
C019 Co01 C01E 176.4(2) . . ?
F004 P002 F007 90.0(2) . . ?
F005 P002 F004 179.5(2) . . ?
F005 P002 F007 89.7(2) . . ?
F006 P002 F004 90.8(2) . . ?
F006 P002 F005 89.6(2) . . ?
F006 P002 F007 88.5(3) . . ?
F006 P002 F009 90.9(3) . . ?
F006 P002 F00J 177.7(4) . . ?
F009 P002 F004 90.8(2) . . ?
F009 P002 F005 89.5(2) . . ?
F009 P002 F007 179.0(3) . . ?
F00J P002 F004 91.0(3) . . ?
F00J P002 F005 88.7(2) . . ?
F00J P002 F007 90.0(3) . . ?
F00J P002 F009 90.6(3) . . ?
F01M P003 F01W 88.3(5) . . ?
F01M P003 F01X 176.5(5) . . ?
F01M P003 F01Z 89.8(5) . . ?
F01T P003 F01M 88.5(4) . . ?
F01T P003 F01W 87.2(5) . . ?
F01T P003 F01X 91.8(4) . . ?
F01T P003 F01Z 177.2(6) . . ?
F01W P003 F01X 88.2(5) . . ?
F01W P003 F01Z 90.5(7) . . ?
F01X P003 F01Z 89.7(5) . . ?
F022 P003 F01M 91.9(5) . . ?
F022 P003 F01T 90.7(8) . . ?
F022 P003 F01W 177.8(9) . . ?
F022 P003 F01X 91.6(5) . . ?
F022 P003 F01Z 91.7(9) . . ?
C00K N008 C00N 123.4(4) . . ?
C017 N008 C00K 111.5(5) . . ?
C017 N008 C00N 123.7(5) . . ?
C016 N00A C00V 124.3(5) . . ?
C01E N00A C00V 125.4(5) . . ?
C01E N00A C016 109.9(5) . . ?
C00M N00B C019 123.9(4) . . ?
C00X N00B C00M 124.8(4) . . ?
C00X N00B C019 110.3(4) . . ?
C00L N00C C01K 121.0(5) . . ?
C017 N00C C00L 110.0(5) . . ?
C017 N00C C01K 128.8(4) . . ?
C00R N00D Co01 121.1(3) . . ?
C015 N00D Co01 121.8(3) . . ?
C015 N00D C00R 117.1(4) . . ?
C01E N00E C01Q 109.9(5) . . ?
C01E N00E C01S 127.0(5) . . ?
C01Q N00E C01S 123.0(5) . . ?
C00W N00F C018 112.1(5) . . ?
C00W N00F C01J 121.4(5) . . ?
C018 N00F C01J 126.3(5) . . ?
C00O N00G C00S 123.1(5) . . ?
C018 N00G C00O 126.8(5) . . ?
C018 N00G C00S 109.2(5) . . ?
C013 N00H C01V 119.0(5) . . ?
C019 N00H C013 114.4(4) . . ?
C019 N00H C01V 125.8(5) . . ?
C010 N00I Co01 118.5(3) . . ?
C01C N00I Co01 122.5(3) . . ?
C01C N00I C010 119.0(4) . . ?
N008 C00K H00K 127.2 . . ?
C00L C00K N008 105.5(4) . . ?
C00L C00K H00K 127.2 . . ?
N00C C00L H00L 126.0 . . ?
C00K C00L N00C 108.1(5) . . ?
C00K C00L H00L 126.0 . . ?
N00B C00M C01D 116.8(5) . . ?
C01C C00M N00B 120.8(4) . . ?
C01C C00M C01D 121.6(5) . . ?
C00R C00N N008 121.2(5) . . ?
C00R C00N C00U 120.7(5) . . ?
C00U C00N N008 117.9(5) . . ?
N00G C00O C015 118.7(5) . . ?
C00P C00O N00G 120.8(5) . . ?
C00P C00O C015 120.3(5) . . ?
C00O C00P H00P 118.8 . . ?
C00O C00P C012 122.5(6) . . ?
C012 C00P H00P 118.8 . . ?
N00D C00R C01G 122.4(5) . . ?
C00N C00R N00D 119.3(5) . . ?
C00N C00R C01G 118.2(5) . . ?
N00G C00S H00S 126.7 . . ?
C00W C00S N00G 106.7(5) . . ?
C00W C00S H00S 126.7 . . ?
C00Y C00T H00T 118.7 . . ?
C00Z C00T H00T 118.7 . . ?
C00Z C00T C00Y 122.6(6) . . ?
C00N C00U H00U 119.7 . . ?
C011 C00U C00N 120.7(5) . . ?
C011 C00U H00U 119.7 . . ?
N00A C00V C010 119.2(5) . . ?
C014 C00V N00A 120.5(6) . . ?
C014 C00V C010 120.1(6) . . ?
N00F C00W H00W 126.1 . . ?
C00S C00W N00F 107.8(5) . . ?
C00S C00W H00W 126.1 . . ?
N00B C00X H00X 126.5 . . ?
C013 C00X N00B 107.1(5) . . ?
C013 C00X H00X 126.5 . . ?
C00T C00Y H00Y 119.6 . . ?
C00T C00Y C010 120.8(6) . . ?
C010 C00Y H00Y 119.6 . . ?
C00T C00Z C014 116.6(5) . . ?
C00T C00Z C01U 124.6(6) . . ?
C014 C00Z C01U 118.7(6) . . ?
N00I C010 C00V 122.4(5) . . ?
C00Y C010 N00I 120.0(5) . . ?
C00Y C010 C00V 117.5(5) . . ?
C00U C011 C01P 119.7(6) . . ?
C01O C011 C00U 116.9(5) . . ?
C01O C011 C01P 123.2(5) . . ?
C00P C012 C01L 121.7(6) . . ?
C01N C012 C00P 116.7(6) . . ?
C01N C012 C01L 121.6(6) . . ?
N00H C013 H013 126.9 . . ?
C00X C013 N00H 106.2(5) . . ?
C00X C013 H013 126.9 . . ?
C00V C014 C00Z 122.5(6) . . ?
C00V C014 H014 118.8 . . ?
C00Z C014 H014 118.8 . . ?
N00D C015 C00O 118.6(5) . . ?
C01R C015 N00D 124.3(5) . . ?
C01R C015 C00O 116.9(5) . . ?
N00A C016 H016 125.9 . . ?
C01Q C016 N00A 108.1(6) . . ?
C01Q C016 H016 125.9 . . ?
N008 C017 Co01 122.8(4) . . ?
N00C C017 Co01 132.3(4) . . ?
N00C C017 N008 104.8(5) . . ?
N00F C018 Co01 136.0(4) . . ?
N00G C018 Co01 119.4(4) . . ?
N00G C018 N00F 104.1(5) . . ?
N00B C019 Co01 120.9(4) . . ?
N00H C019 Co01 137.2(4) . . ?
N00H C019 N00B 101.9(4) . . ?
C01B C01A H01A 119.1 . . ?
C01B C01A C01F 121.7(5) . . ?
C01F C01A H01A 119.1 . . ?
C01A C01B H01B 119.2 . . ?
C01A C01B C01C 121.6(5) . . ?
C01C C01B H01B 119.2 . . ?
N00I C01C C00M 121.7(5) . . ?
N00I C01C C01B 121.4(5) . . ?
C00M C01C C01B 116.7(5) . . ?
C00M C01D H01D 120.0 . . ?
C01F C01D C00M 120.0(6) . . ?
C01F C01D H01D 120.0 . . ?
N00A C01E Co01 120.6(4) . . ?
N00E C01E Co01 134.6(4) . . ?
N00E C01E N00A 104.6(5) . . ?
C01A C01F C01D 118.3(5) . . ?
C01A C01F C01H 120.2(5) . . ?
C01D C01F C01H 121.5(6) . . ?
C00R C01G H01G 119.9 . . ?
C01O C01G C00R 120.2(5) . . ?
C01O C01G H01G 119.9 . . ?
C01F C01H H01C 109.5 . . ?
C01F C01H H01E 109.5 . . ?
C01F C01H H01F 109.5 . . ?
H01C C01H H01E 109.5 . . ?
H01C C01H H01F 109.5 . . ?
H01E C01H H01F 109.5 . . ?
N00Q C01I C01Y 174.8(9) . . ?
N00F C01J H01H 109.5 . . ?
N00F C01J H01I 109.5 . . ?
N00F C01J H01J 109.5 . . ?
H01H C01J H01I 109.5 . . ?
H01H C01J H01J 109.5 . . ?
H01I C01J H01J 109.5 . . ?
N00C C01K H01K 109.5 . . ?
N00C C01K H01L 109.5 . . ?
N00C C01K H01M 109.5 . . ?
H01K C01K H01L 109.5 . . ?
H01K C01K H01M 109.5 . . ?
H01L C01K H01M 109.5 . . ?
C012 C01L H01N 109.5 . . ?
C012 C01L H01O 109.5 . . ?
C012 C01L H01P 109.5 . . ?
H01N C01L H01O 109.5 . . ?
H01N C01L H01P 109.5 . . ?
H01O C01L H01P 109.5 . . ?
C012 C01N H01Q 118.8 . . ?
C012 C01N C01R 122.3(6) . . ?
C01R C01N H01Q 118.8 . . ?
C011 C01O H01R 118.5 . . ?
C01G C01O C011 123.1(5) . . ?
C01G C01O H01R 118.5 . . ?
C011 C01P H01S 109.5 . . ?
C011 C01P H01T 109.5 . . ?
C011 C01P H01U 109.5 . . ?
H01S C01P H01T 109.5 . . ?
H01S C01P H01U 109.5 . . ?
H01T C01P H01U 109.5 . . ?
N00E C01Q H01V 126.3 . . ?
C016 C01Q N00E 107.4(6) . . ?
C016 C01Q H01V 126.3 . . ?
C015 C01R C01N 121.1(5) . . ?
C015 C01R H01W 119.4 . . ?
C01N C01R H01W 119.4 . . ?
N00E C01S H01X 109.5 . . ?
N00E C01S H01Y 109.5 . . ?
N00E C01S H 109.5 . . ?
H01X C01S H01Y 109.5 . . ?
H01X C01S H 109.5 . . ?
H01Y C01S H 109.5 . . ?
C00Z C01U H01Z 109.5 . . ?
C00Z C01U HA 109.5 . . ?
C00Z C01U HB 109.5 . . ?
H01Z C01U HA 109.5 . . ?
H01Z C01U HB 109.5 . . ?
HA C01U HB 109.5 . . ?
N00H C01V H01 109.5 . . ?
N00H C01V HC 109.5 . . ?
N00H C01V HD 109.5 . . ?
H01 C01V HC 109.5 . . ?
H01 C01V HD 109.5 . . ?
HC C01V HD 109.5 . . ?
C01I C01Y H0AA 109.5 . . ?
C01I C01Y HE 109.5 . . ?
C01I C01Y HF 109.5 . . ?
H0AA C01Y HE 109.5 . . ?
H0AA C01Y HF 109.5 . . ?
HE C01Y HF 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.417 3612.1 995.6 ?
2 0.333 0.667 -0.378 3612.1 995.6 ?
3 0.667 0.333 -0.711 3612.1 995.6 ?

