# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
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data_1_bph4_100k
_database_code_depnum_ccdc_archive 'CCDC 2332743'
loop_
_audit_author_name
_audit_author_address
'manabu nakaya'
;Josai University
Japan
;
_audit_update_record             
;
2024-05-05 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H48 Co N8, 2(C24 H20 B), 2.75(C2 H3 N), 0.8(C H4 O), 0.25(O)'
_chemical_formula_sum            'C120.30 H99.45 B2 Co N10.75 O1.05'
_chemical_formula_weight         1793.00
_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'
B B 0.0013 0.0007 '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'
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'

_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                   15.9874(6)
_cell_length_b                   18.4762(8)
_cell_length_c                   19.2522(8)
_cell_angle_alpha                98.6460(10)
_cell_angle_beta                 112.5360(10)
_cell_angle_gamma                105.9460(10)
_cell_volume                     4836.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.8756.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1280
-1.00 0.00 -1.00 0.0700
-1.00 -1.00 -1.00 0.0840
-1.00 1.00 1.00 0.1490
0.00 -1.00 -1.00 0.0910
0.00 1.00 1.00 0.0960
0.00 -1.00 1.00 0.1320
0.00 1.00 -1.00 0.0800
0.00 0.00 -1.00 0.0210
0.00 0.00 1.00 0.0340
1.00 1.00 -1.00 0.1920
1.00 0.00 0.00 0.2270
1.00 0.00 -1.00 0.2080
1.00 -1.00 -1.00 0.2180

_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35099
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14797
_reflns_number_total             16748
_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       'Bruker APEX4'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         16748
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+4.8413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C123
 1.4 with sigma of 0.002
3. Rigid bond restraints
 Co1, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Co1, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(N11) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N12) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C123) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: N11(0.5) O1(0.8) H1A(0.8) C119(0.5) C120(0.5) H12A(0.5) H12B(0.5)
 H12C(0.5) C123(0.8) H12D(0.8) H12E(0.8) H12F(0.8) O2(0.25) C122(0.25)
 H12G(0.25) H12H(0.25) H12I(0.25) C121(0.25) N12(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C80(H80), C7(H7), C108(H108), C90(H90), C27(H27), C54(H54),
 C2(H2), C69(H69), C50(H50), C107(H107), C68(H68), C81(H81), C72(H72), C19(H19),
  C9(H9), C22(H22), C24(H24), C104(H104), C53(H53), C56(H56), C15(H15), C1(H1),
 C98(H98), C51(H51), C89(H89), C86(H86), C102(H102), C66(H66), C63(H63),
 C62(H62), C12(H12), C70(H70), C38(H38), C84(H84), C92(H92), C40(H40), C32(H32),
  C99(H99), C18(H18), C71(H71), C57(H57), C42(H42), C96(H96), C14(H14),
 C39(H39), C95(H95), C28(H28), C106(H106), C82(H82), C48(H48), C87(H87),
 C93(H93), C65(H65), C88(H88), C30(H30), C44(H44), C105(H105), C16(H16),
 C110(H110), C17(H17), C74(H74), C33(H33), C78(H78), C36(H36), C64(H64),
 C94(H94), C58(H58), C59(H59), C75(H75), C13(H13), C60(H60), C83(H83),
 C101(H101), C29(H29), C114(H114), C35(H35), C77(H77), C113(H113), C100(H100),
 C76(H76), C47(H47), C111(H111), C41(H41), C112(H112), C45(H45), C46(H46)
6.b Idealised Me refined as rotating group:
 C118(H11D,H11E,H11F), C116(H11A,H11B,H11C), C120(H12A,H12B,H12C), C123(H12D,
 H12E,H12F), C122(H12G,H12H,H12I)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.71183(2) 0.58892(2) 0.73189(2) 0.01638(9) Uani 1 1 d . U . . .
N3 N 0.59079(12) 0.51000(10) 0.62921(10) 0.0214(4) Uani 1 1 d . U . . .
N1 N 0.84348(11) 0.62555(9) 0.83139(10) 0.0177(3) Uani 1 1 d . . . . .
N4 N 0.76583(11) 0.66649(10) 0.67737(9) 0.0182(3) Uani 1 1 d . . . . .
N5 N 0.66413(11) 0.66953(9) 0.75231(9) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.76380(11) 0.51350(9) 0.70558(9) 0.0173(3) Uani 1 1 d . . . . .
N6 N 0.63912(11) 0.54343(9) 0.79411(9) 0.0187(3) Uani 1 1 d . U . . .
N8 N 0.42382(13) 1.01395(10) 0.82286(11) 0.0244(4) Uani 1 1 d . . . . .
N7 N 1.02291(13) 0.22048(11) 0.55036(10) 0.0275(4) Uani 1 1 d . . . . .
C4 C 0.99892(14) 0.61118(11) 0.88113(12) 0.0196(4) Uani 1 1 d . . . . .
H4 H 1.041293 0.587114 0.873344 0.024 Uiso 1 1 calc R U . . .
C5 C 0.90472(14) 0.59040(11) 0.82323(11) 0.0166(4) Uani 1 1 d . . . . .
C21 C 0.68472(13) 0.73389(11) 0.72742(11) 0.0174(4) Uani 1 1 d . . . . .
C6 C 0.85873(14) 0.52609(11) 0.74924(11) 0.0176(4) Uani 1 1 d . . . . .
C11 C 0.60748(14) 0.44708(12) 0.59998(11) 0.0205(4) Uani 1 1 d . . . . .
C20 C 0.74783(13) 0.73403(11) 0.68768(11) 0.0166(4) Uani 1 1 d . . . . .
C26 C 0.59582(13) 0.58982(11) 0.81621(11) 0.0178(4) Uani 1 1 d . . . . .
C79 C 1.22794(13) 0.56493(11) 0.92371(11) 0.0177(4) Uani 1 1 d . . . . .
C3 C 1.02978(15) 0.66813(12) 0.95085(12) 0.0212(4) Uani 1 1 d . . . . .
H3 H 1.094387 0.684384 0.991019 0.025 Uiso 1 1 calc R U . . .
C80 C 1.24813(14) 0.61309(12) 0.99665(12) 0.0211(4) Uani 1 1 d . . . . .
H80 H 1.293735 0.665355 1.014813 0.025 Uiso 1 1 calc R U . . .
C49 C 0.54175(15) 0.84158(12) 0.78515(12) 0.0215(4) Uani 1 1 d . . . . .
C25 C 0.60677(13) 0.66093(11) 0.78912(11) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.71046(14) 0.45394(11) 0.63840(11) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.90294(14) 0.47881(11) 0.72583(12) 0.0200(4) Uani 1 1 d . . . . .
H7 H 0.969475 0.488144 0.757359 0.024 Uiso 1 1 calc R U . . .
C37 C 1.10795(15) 0.21431(12) 0.60781(12) 0.0235(4) Uani 1 1 d . . . . .
C103 C 0.83071(14) 1.09021(11) 0.84055(12) 0.0196(4) Uani 1 1 d . . . . .
C108 C 0.85579(14) 1.09951(12) 0.92058(12) 0.0222(4) Uani 1 1 d . . . . .
H108 H 0.901377 1.078241 0.949105 0.027 Uiso 1 1 calc R U . . .
C90 C 1.13708(14) 0.61949(12) 0.75588(12) 0.0210(4) Uani 1 1 d . . . . .
H90 H 1.126590 0.568935 0.726528 0.025 Uiso 1 1 calc R U . . .
C27 C 0.54720(15) 0.57200(12) 0.86129(12) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.517522 0.605598 0.875990 0.027 Uiso 1 1 calc R U . . .
C8 C 0.84924(15) 0.41721(12) 0.65554(12) 0.0216(4) Uani 1 1 d . . . . .
C67 C 1.39527(14) 0.65624(11) 0.93261(11) 0.0177(4) Uani 1 1 d . . . . .
C54 C 0.44902(15) 0.82028(12) 0.78210(13) 0.0239(4) Uani 1 1 d . . . . .
H54 H 0.412684 0.766407 0.771853 0.029 Uiso 1 1 calc R U . . .
C2 C 0.96584(15) 0.70103(12) 0.96145(12) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.984655 0.738154 1.009620 0.026 Uiso 1 1 calc R U . . .
C69 C 1.54530(15) 0.77055(12) 0.97934(13) 0.0256(5) Uani 1 1 d . . . . .
H69 H 1.577170 0.820368 0.975588 0.031 Uiso 1 1 calc R U . . .
C85 C 1.21644(14) 0.65322(11) 0.83049(11) 0.0175(4) Uani 1 1 d . . . . .
C109 C 0.83079(15) 1.02695(12) 0.70264(12) 0.0228(4) Uani 1 1 d . . . . .
C50 C 0.59311(15) 0.92135(12) 0.79986(12) 0.0214(4) Uani 1 1 d . . . . .
H50 H 0.655738 0.937193 0.801408 0.026 Uiso 1 1 calc R U . . .
C107 C 0.81647(15) 1.13862(12) 0.95961(13) 0.0255(5) Uani 1 1 d . . . . .
H107 H 0.835232 1.143326 1.013749 0.031 Uiso 1 1 calc R U . . .
C68 C 1.44617(15) 0.72983(12) 0.93030(12) 0.0215(4) Uani 1 1 d . . . . .
H68 H 1.411998 0.753169 0.893897 0.026 Uiso 1 1 calc R U . . .
C23 C 0.58474(14) 0.78222(11) 0.77404(12) 0.0204(4) Uani 1 1 d . . . . .
C81 C 1.20493(15) 0.58813(13) 1.04309(12) 0.0258(5) Uani 1 1 d . . . . .
H81 H 1.221074 0.623106 1.091738 0.031 Uiso 1 1 calc R U . . .
C72 C 1.45116(14) 0.62547(12) 0.98775(12) 0.0210(4) Uani 1 1 d . . . . .
H72 H 1.420160 0.575256 0.991229 0.025 Uiso 1 1 calc R U . . .
C19 C 0.78538(14) 0.79611(12) 0.66268(12) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.773022 0.843200 0.671945 0.025 Uiso 1 1 calc R U . . .
C9 C 0.75104(15) 0.40602(12) 0.61173(12) 0.0217(4) Uani 1 1 d . . . . .
H9 H 0.712459 0.365326 0.563579 0.026 Uiso 1 1 calc R U . . .
C52 C 0.46184(15) 0.95582(12) 0.80962(12) 0.0221(4) Uani 1 1 d . . . . .
C22 C 0.64644(14) 0.79091(11) 0.73770(12) 0.0201(4) Uani 1 1 d . . . . .
H22 H 0.661904 0.835938 0.720172 0.024 Uiso 1 1 calc R U . . .
C61 C 0.37234(14) 1.01120(12) 0.86929(12) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.56557(14) 0.71575(11) 0.80004(12) 0.0202(4) Uani 1 1 d . . . . .
H24 H 0.524332 0.708185 0.825164 0.024 Uiso 1 1 calc R U . . .
C104 C 0.76304(15) 1.12346(12) 0.80251(13) 0.0234(4) Uani 1 1 d . . . . .
H104 H 0.743211 1.118570 0.748233 0.028 Uiso 1 1 calc R U . . .
C53 C 0.40926(15) 0.87591(12) 0.79367(13) 0.0242(4) Uani 1 1 d . . . . .
H53 H 0.345952 0.859915 0.790792 0.029 Uiso 1 1 calc R U . . .
C97 C 0.99164(14) 1.13501(12) 0.83352(12) 0.0207(4) Uani 1 1 d . . . . .
C56 C 0.49652(14) 1.15739(12) 0.85714(12) 0.0231(4) Uani 1 1 d . . . . .
H56 H 0.506917 1.161174 0.909774 0.028 Uiso 1 1 calc R U . . .
C15 C 0.49904(16) 0.50824(14) 0.60047(13) 0.0277(5) Uani 1 1 d . . . . .
H15 H 0.487342 0.552827 0.620162 0.033 Uiso 1 1 calc R U . . .
C1 C 0.87396(14) 0.67844(11) 0.90013(12) 0.0205(4) Uani 1 1 d . . . . .
H1 H 0.830324 0.701487 0.907007 0.025 Uiso 1 1 calc R U . . .
C98 C 1.07347(15) 1.14605(12) 0.90320(13) 0.0231(4) Uani 1 1 d . . . . .
H98 H 1.073507 1.104505 0.926888 0.028 Uiso 1 1 calc R U . . .
C51 C 0.55424(15) 0.97754(12) 0.81217(12) 0.0214(4) Uani 1 1 d . . . . .
H51 H 0.590632 1.031407 0.822465 0.026 Uiso 1 1 calc R U . . .
C89 C 1.07255(15) 0.65630(13) 0.72237(12) 0.0249(5) Uani 1 1 d . . . . .
H89 H 1.019180 0.630560 0.671827 0.030 Uiso 1 1 calc R U . . .
C31 C 0.89390(15) 0.36534(12) 0.62958(12) 0.0226(4) Uani 1 1 d . . . . .
C43 C 0.97295(15) 0.16442(13) 0.47520(12) 0.0236(4) Uani 1 1 d . . . . .
C86 C 1.22782(15) 0.72873(12) 0.86949(12) 0.0216(4) Uani 1 1 d . . . . .
H86 H 1.280414 0.754640 0.920386 0.026 Uiso 1 1 calc R U . . .
C102 C 0.99687(16) 1.19880(12) 0.80206(13) 0.0249(5) Uani 1 1 d . . . . .
H102 H 0.943388 1.194345 0.755063 0.030 Uiso 1 1 calc R U . . .
C66 C 0.38708(15) 0.97166(13) 0.92637(12) 0.0249(5) Uani 1 1 d . . . . .
H66 H 0.431468 0.944943 0.934456 0.030 Uiso 1 1 calc R U . . .
C63 C 0.25694(15) 1.04859(13) 0.90367(15) 0.0315(5) Uani 1 1 d . . . . .
H63 H 0.212353 1.075107 0.895732 0.038 Uiso 1 1 calc R U . . .
C62 C 0.30674(15) 1.04991(12) 0.85828(13) 0.0250(5) Uani 1 1 d . . . . .
H62 H 0.296086 1.077279 0.819599 0.030 Uiso 1 1 calc R U . . .
C12 C 0.53265(16) 0.38081(14) 0.54272(13) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.545767 0.337088 0.523014 0.035 Uiso 1 1 calc R U . . .
C73 C 1.28776(13) 0.53892(12) 0.80719(11) 0.0191(4) Uani 1 1 d . . . . .
C70 C 1.59711(15) 0.73842(13) 1.03334(13) 0.0268(5) Uani 1 1 d . . . . .
H70 H 1.664322 0.766121 1.067249 0.032 Uiso 1 1 calc R U . . .
C38 C 1.10918(15) 0.20044(12) 0.67660(12) 0.0253(5) Uani 1 1 d . . . . .
H38 H 1.054640 0.197001 0.686551 0.030 Uiso 1 1 calc R U . . .
C84 C 1.15832(15) 0.48934(12) 0.90057(13) 0.0230(4) Uani 1 1 d . . . . .
H84 H 1.139725 0.454684 0.851031 0.028 Uiso 1 1 calc R U . . .
C55 C 0.45326(14) 1.08405(12) 0.80160(12) 0.0220(4) Uani 1 1 d . . . . .
C92 C 0.87634(14) 0.93410(12) 0.86059(12) 0.0216(4) Uani 1 1 d . . . . .
H92 H 0.829250 0.945171 0.874468 0.026 Uiso 1 1 calc R U . . .
C40 C 1.26923(16) 0.19614(14) 0.71683(13) 0.0301(5) Uani 1 1 d . . . . .
H40 H 1.324291 0.189464 0.753801 0.036 Uiso 1 1 calc R U . . .
C32 C 0.99410(16) 0.39064(13) 0.65338(13) 0.0270(5) Uani 1 1 d . . . . .
H32 H 1.034577 0.441691 0.688434 0.032 Uiso 1 1 calc R U . . .
C99 C 1.15456(16) 1.21576(13) 0.93880(14) 0.0281(5) Uani 1 1 d . . . . .
H99 H 1.208423 1.220881 0.985843 0.034 Uiso 1 1 calc R U . . .
C18 C 0.84132(15) 0.78860(13) 0.62390(12) 0.0240(4) Uani 1 1 d . . . . .
H18 H 0.868591 0.830632 0.606795 0.029 Uiso 1 1 calc R U . . .
C71 C 1.54953(15) 0.66520(13) 1.03726(12) 0.0259(5) Uani 1 1 d . . . . .
H71 H 1.584246 0.642246 1.073801 0.031 Uiso 1 1 calc R U . . .
C57 C 0.52434(15) 1.22484(13) 0.83538(14) 0.0274(5) Uani 1 1 d . . . . .
H57 H 0.552342 1.274847 0.873059 0.033 Uiso 1 1 calc R U . . .
C42 C 1.18821(17) 0.22072(14) 0.59367(13) 0.0300(5) Uani 1 1 d . . . . .
H42 H 1.188377 0.231932 0.547152 0.036 Uiso 1 1 calc R U . . .
C96 C 0.98625(15) 0.96163(12) 0.80439(12) 0.0229(4) Uani 1 1 d . . . . .
H96 H 1.015844 0.992267 0.778797 0.027 Uiso 1 1 calc R U . . .
C14 C 0.42110(16) 0.44433(15) 0.54353(13) 0.0325(5) Uani 1 1 d . . . . .
H14 H 0.357008 0.444819 0.524516 0.039 Uiso 1 1 calc R U . . .
C39 C 1.19015(16) 0.19145(13) 0.73152(13) 0.0278(5) Uani 1 1 d . . . . .
H39 H 1.190925 0.182123 0.778925 0.033 Uiso 1 1 calc R U . . .
C95 C 1.01264(15) 0.89868(12) 0.82138(13) 0.0253(5) Uani 1 1 d . . . . .
H95 H 1.059688 0.887200 0.807716 0.030 Uiso 1 1 calc R U . . .
C28 C 0.54300(15) 0.50438(13) 0.88425(14) 0.0278(5) Uani 1 1 d . . . . .
H28 H 0.510459 0.490858 0.915304 0.033 Uiso 1 1 calc R U . . .
C106 C 0.75010(15) 1.17082(12) 0.92020(14) 0.0273(5) Uani 1 1 d . . . . .
H106 H 0.723107 1.197509 0.946819 0.033 Uiso 1 1 calc R U . . .
C82 C 1.13822(17) 0.51235(14) 1.01898(14) 0.0306(5) Uani 1 1 d . . . . .
H82 H 1.108845 0.494611 1.050889 0.037 Uiso 1 1 calc R U . . .
C48 C 0.98403(18) 0.09231(14) 0.46490(13) 0.0317(5) Uani 1 1 d . . . . .
H48 H 1.023148 0.079362 0.508881 0.038 Uiso 1 1 calc R U . . .
C87 C 1.16536(16) 0.76696(13) 0.83668(13) 0.0249(5) Uani 1 1 d . . . . .
H87 H 1.176659 0.818305 0.864819 0.030 Uiso 1 1 calc R U . . .
C93 C 0.90214(16) 0.87067(12) 0.87786(13) 0.0258(5) Uani 1 1 d . . . . .
H93 H 0.872780 0.839529 0.903259 0.031 Uiso 1 1 calc R U . . .
C65 C 0.33702(16) 0.97115(14) 0.97161(14) 0.0314(5) Uani 1 1 d . . . . .
H65 H 0.347848 0.944416 1.010816 0.038 Uiso 1 1 calc R U . . .
C34 C 0.97855(16) 0.26779(13) 0.57624(12) 0.0256(5) Uani 1 1 d . . . . .
C91 C 0.91732(14) 0.98236(11) 0.82341(11) 0.0194(4) Uani 1 1 d . . . . .
C88 C 1.08680(16) 0.73067(13) 0.76326(13) 0.0266(5) Uani 1 1 d . . . . .
H88 H 1.043316 0.756286 0.741218 0.032 Uiso 1 1 calc R U . . .
C30 C 0.63360(15) 0.47785(12) 0.81648(13) 0.0261(5) Uani 1 1 d . . . . .
H30 H 0.663074 0.444632 0.800771 0.031 Uiso 1 1 calc R U . . .
C44 C 0.91513(16) 0.18229(14) 0.40988(13) 0.0315(5) Uani 1 1 d . . . . .
H44 H 0.907547 0.231743 0.415542 0.038 Uiso 1 1 calc R U . . .
C105 C 0.72392(15) 1.16341(12) 0.84162(14) 0.0274(5) Uani 1 1 d . . . . .
H105 H 0.679003 1.185622 0.813938 0.033 Uiso 1 1 calc R U . . .
C16 C 0.81886(14) 0.65970(12) 0.63857(12) 0.0219(4) Uani 1 1 d . . . . .
H16 H 0.830819 0.612318 0.630062 0.026 Uiso 1 1 calc R U . . .
C110 C 0.87582(17) 1.03606(14) 0.65298(13) 0.0314(5) Uani 1 1 d . . . . .
H110 H 0.943130 1.067062 0.675719 0.038 Uiso 1 1 calc R U . . .
C17 C 0.85664(15) 0.71857(13) 0.61058(12) 0.0253(5) Uani 1 1 d . . . . .
H17 H 0.892716 0.711228 0.582529 0.030 Uiso 1 1 calc R U . . .
C74 C 1.30466(15) 0.56142(13) 0.74576(12) 0.0243(4) Uani 1 1 d . . . . .
H74 H 1.305449 0.611805 0.740219 0.029 Uiso 1 1 calc R U . . .
C33 C 1.03566(16) 0.34318(13) 0.62715(13) 0.0291(5) Uani 1 1 d . . . . .
H33 H 1.103894 0.362189 0.644013 0.035 Uiso 1 1 calc R U . . .
C78 C 1.28991(14) 0.46450(12) 0.81266(13) 0.0237(4) Uani 1 1 d . . . . .
H78 H 1.280918 0.446790 0.854038 0.028 Uiso 1 1 calc R U . . .
C36 C 0.83769(16) 0.28870(13) 0.58028(14) 0.0302(5) Uani 1 1 d . . . . .
H36 H 0.769609 0.269212 0.564116 0.036 Uiso 1 1 calc R U . . .
C64 C 0.27141(17) 1.00935(14) 0.95999(15) 0.0348(6) Uani 1 1 d . . . . .
H64 H 0.236793 1.008417 0.990628 0.042 Uiso 1 1 calc R U . . .
C94 C 0.97065(15) 0.85239(12) 0.85824(13) 0.0268(5) Uani 1 1 d . . . . .
H94 H 0.988261 0.808992 0.869916 0.032 Uiso 1 1 calc R U . . .
C58 C 0.51178(16) 1.22018(14) 0.75935(15) 0.0310(5) Uani 1 1 d . . . . .
H58 H 0.531850 1.266619 0.745045 0.037 Uiso 1 1 calc R U . . .
C59 C 0.46953(16) 1.14691(14) 0.70411(14) 0.0307(5) Uani 1 1 d . . . . .
H59 H 0.461324 1.143139 0.651981 0.037 Uiso 1 1 calc R U . . .
C75 C 1.32028(16) 0.51358(14) 0.69273(13) 0.0305(5) Uani 1 1 d . . . . .
H75 H 1.331343 0.531477 0.652149 0.037 Uiso 1 1 calc R U . . .
C13 C 0.43820(17) 0.37972(15) 0.51482(13) 0.0342(5) Uani 1 1 d . . . . .
H13 H 0.385632 0.334703 0.476148 0.041 Uiso 1 1 calc R U . . .
C60 C 0.43935(16) 1.07934(13) 0.72504(13) 0.0270(5) Uani 1 1 d . . . . .
H60 H 0.408967 1.029510 0.686770 0.032 Uiso 1 1 calc R U . . .
C83 C 1.11527(16) 0.46300(13) 0.94740(14) 0.0297(5) Uani 1 1 d . . . . .
H83 H 1.069829 0.410768 0.930015 0.036 Uiso 1 1 calc R U . . .
C101 C 1.07799(17) 1.26881(13) 0.83736(14) 0.0298(5) Uani 1 1 d . . . . .
H101 H 1.078811 1.310648 0.814049 0.036 Uiso 1 1 calc R U . . .
C29 C 0.58654(17) 0.45643(13) 0.86170(14) 0.0313(5) Uani 1 1 d . . . . .
H29 H 0.584236 0.409620 0.876926 0.038 Uiso 1 1 calc R U . . .
C114 C 0.73075(16) 0.98028(13) 0.66416(13) 0.0274(5) Uani 1 1 d . . . . .
H114 H 0.696088 0.972616 0.694639 0.033 Uiso 1 1 calc R U . . .
C35 C 0.87913(16) 0.24065(13) 0.55454(14) 0.0312(5) Uani 1 1 d . . . . .
H35 H 0.839360 0.188576 0.521701 0.037 Uiso 1 1 calc R U . . .
C77 C 1.30481(16) 0.41543(13) 0.75934(14) 0.0300(5) Uani 1 1 d . . . . .
H77 H 1.304716 0.365076 0.764488 0.036 Uiso 1 1 calc R U . . .
C113 C 0.68098(18) 0.94514(15) 0.58369(15) 0.0393(6) Uani 1 1 d . . . . .
H113 H 0.613858 0.913443 0.560423 0.047 Uiso 1 1 calc R U . . .
C100 C 1.15695(16) 1.27754(13) 0.90593(14) 0.0312(5) Uani 1 1 d . . . . .
H100 H 1.211988 1.325154 0.930120 0.037 Uiso 1 1 calc R U . . .
C76 C 1.31971(16) 0.43999(14) 0.69909(14) 0.0328(5) Uani 1 1 d . . . . .
H76 H 1.329404 0.406647 0.662607 0.039 Uiso 1 1 calc R U . . .
C47 C 0.9384(2) 0.03900(15) 0.39083(15) 0.0420(6) Uani 1 1 d . . . . .
H47 H 0.947295 -0.009905 0.384346 0.050 Uiso 1 1 calc R U . . .
C111 C 0.8268(2) 1.00201(17) 0.57235(15) 0.0439(6) Uani 1 1 d . . . . .
H111 H 0.860615 1.010223 0.541280 0.053 Uiso 1 1 calc R U . . .
C41 C 1.26793(17) 0.21067(15) 0.64777(14) 0.0330(5) Uani 1 1 d . . . . .
H41 H 1.322242 0.213724 0.637586 0.040 Uiso 1 1 calc R U . . .
B1 B 1.28107(16) 0.60270(13) 0.87270(13) 0.0183(5) Uani 1 1 d . . . . .
C112 C 0.7287(2) 0.95601(17) 0.53693(15) 0.0477(7) Uani 1 1 d . . . . .
H112 H 0.694707 0.932386 0.481733 0.057 Uiso 1 1 calc R U . . .
C45 C 0.86861(18) 0.12714(17) 0.33635(14) 0.0416(6) Uani 1 1 d . . . . .
H45 H 0.827968 0.138728 0.292031 0.050 Uiso 1 1 calc R U . . .
B2 B 0.89072(16) 1.05725(13) 0.79883(14) 0.0195(5) Uani 1 1 d . . . . .
N9 N 0.8688(3) 0.53825(19) 0.52467(16) 0.0744(9) Uani 1 1 d . . . . .
C117 C 0.7736(2) 0.31847(17) 0.76295(18) 0.0470(7) Uani 1 1 d . . . . .
C115 C 0.8655(2) 0.4820(2) 0.48852(16) 0.0524(7) Uani 1 1 d . . . . .
C46 C 0.88085(19) 0.05609(17) 0.32717(15) 0.0437(7) Uani 1 1 d . . . . .
H46 H 0.849343 0.019052 0.276668 0.052 Uiso 1 1 calc R U . . .
N10 N 0.6966(2) 0.3134(2) 0.72445(18) 0.0782(10) Uani 1 1 d . . . . .
C118 C 0.8713(2) 0.32712(17) 0.81253(19) 0.0493(7) Uani 1 1 d . . . . .
H11D H 0.906961 0.325564 0.781111 0.074 Uiso 1 1 calc R U . . .
H11E H 0.870435 0.284178 0.836889 0.074 Uiso 1 1 calc R U . . .
H11F H 0.903309 0.377542 0.853547 0.074 Uiso 1 1 calc R U . . .
C116 C 0.8596(3) 0.4088(2) 0.44324(18) 0.0601(9) Uani 1 1 d . . . . .
H11A H 0.867468 0.416558 0.396526 0.090 Uiso 1 1 calc R U . . .
H11B H 0.796148 0.368128 0.427136 0.090 Uiso 1 1 calc R U . . .
H11C H 0.911228 0.392395 0.475505 0.090 Uiso 1 1 calc R U . . .
N11 N 0.3863(4) 0.6959(4) 0.5901(3) 0.0577(15) Uani 0.5 1 d . U P A 1
O1 O 0.5846(3) 0.1849(3) 0.5663(2) 0.1126(14) Uani 0.8 1 d D U P . .
H1A H 0.610940 0.222030 0.607859 0.169 Uiso 0.8 1 calc R U P . .
C119 C 0.3923(4) 0.7684(4) 0.5928(3) 0.0394(12) Uani 0.5 1 d . U P A 1
C120 C 0.3955(5) 0.8508(4) 0.6017(3) 0.0481(14) Uani 0.5 1 d . U P A 1
H12A H 0.445849 0.884110 0.653912 0.072 Uiso 0.5 1 calc R U P A 1
H12B H 0.332202 0.852227 0.595371 0.072 Uiso 0.5 1 calc R U P A 1
H12C H 0.410436 0.870120 0.561514 0.072 Uiso 0.5 1 calc R U P A 1
C123 C 0.6107(4) 0.1200(3) 0.5832(3) 0.0861(16) Uani 0.8 1 d D U P . .
H12D H 0.564897 0.072225 0.540330 0.129 Uiso 0.8 1 calc R U P . .
H12E H 0.608662 0.113845 0.632295 0.129 Uiso 0.8 1 calc R U P . .
H12F H 0.676594 0.129129 0.588781 0.129 Uiso 0.8 1 calc R U P . .
O2 O 0.4232(11) 0.7791(10) 0.5389(10) 0.123(5) Uani 0.25 1 d . U P B 3
C122 C 0.4117(12) 0.8896(10) 0.5926(9) 0.069(4) Uani 0.25 1 d . U P C 2
H12G H 0.366115 0.892596 0.542623 0.104 Uiso 0.25 1 calc R U P C 2
H12H H 0.477386 0.925784 0.607125 0.104 Uiso 0.25 1 calc R U P C 2
H12I H 0.392303 0.904227 0.633542 0.104 Uiso 0.25 1 calc R U P C 2
C121 C 0.4108(10) 0.8133(11) 0.5848(9) 0.057(3) Uani 0.25 1 d . U P C 2
N12 N 0.3994(8) 0.7292(8) 0.5797(6) 0.044(3) Uani 0.25 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.1046(17) . ?
Co1 N1 2.0723(16) . ?
Co1 N4 2.0900(17) . ?
Co1 N5 1.9058(16) . ?
Co1 N2 1.9066(16) . ?
Co1 N6 2.0799(17) . ?
N3 C11 1.352(3) . ?
N3 C15 1.344(3) . ?
N1 C5 1.357(2) . ?
N1 C1 1.341(3) . ?
N4 C20 1.359(2) . ?
N4 C16 1.345(3) . ?
N5 C21 1.353(3) . ?
N5 C25 1.349(2) . ?
N2 C6 1.354(2) . ?
N2 C10 1.350(3) . ?
N6 C26 1.355(2) . ?
N6 C30 1.337(3) . ?
N8 C52 1.408(3) . ?
N8 C61 1.426(3) . ?
N8 C55 1.428(3) . ?
N7 C37 1.434(3) . ?
N7 C43 1.419(3) . ?
N7 C34 1.413(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C3 1.391(3) . ?
C5 C6 1.480(3) . ?
C21 C20 1.481(3) . ?
C21 C22 1.381(3) . ?
C6 C7 1.390(3) . ?
C11 C10 1.482(3) . ?
C11 C12 1.387(3) . ?
C20 C19 1.384(3) . ?
C26 C25 1.476(3) . ?
C26 C27 1.389(3) . ?
C79 C80 1.410(3) . ?
C79 C84 1.402(3) . ?
C79 B1 1.641(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(3) . ?
C49 C54 1.401(3) . ?
C49 C50 1.399(3) . ?
C49 C23 1.476(3) . ?
C25 C24 1.383(3) . ?
C10 C9 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(3) . ?
C37 C38 1.380(3) . ?
C37 C42 1.389(3) . ?
C103 C108 1.405(3) . ?
C103 C104 1.406(3) . ?
C103 B2 1.644(3) . ?
C108 H108 0.9500 . ?
C108 C107 1.389(3) . ?
C90 H90 0.9500 . ?
C90 C85 1.400(3) . ?
C90 C89 1.397(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C8 C9 1.405(3) . ?
C8 C31 1.478(3) . ?
C67 C68 1.397(3) . ?
C67 C72 1.408(3) . ?
C67 B1 1.641(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.398(3) . ?
C69 C70 1.384(3) . ?
C85 C86 1.409(3) . ?
C85 B1 1.647(3) . ?
C109 C110 1.403(3) . ?
C109 C114 1.412(3) . ?
C109 B2 1.641(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C107 H107 0.9500 . ?
C107 C106 1.386(3) . ?
C68 H68 0.9500 . ?
C23 C22 1.401(3) . ?
C23 C24 1.396(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.385(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(3) . ?
C9 H9 0.9500 . ?
C52 C53 1.402(3) . ?
C52 C51 1.399(3) . ?
C22 H22 0.9500 . ?
C61 C66 1.391(3) . ?
C61 C62 1.394(3) . ?
C24 H24 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.396(3) . ?
C53 H53 0.9500 . ?
C97 C98 1.407(3) . ?
C97 C102 1.401(3) . ?
C97 B2 1.651(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.393(3) . ?
C56 C57 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(3) . ?
C1 H1 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.395(3) . ?
C51 H51 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.387(3) . ?
C31 C32 1.399(3) . ?
C31 C36 1.399(3) . ?
C43 C48 1.387(3) . ?
C43 C44 1.395(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(3) . ?
C102 H102 0.9500 . ?
C102 C101 1.398(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.388(3) . ?
C63 C64 1.375(4) . ?
C62 H62 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C73 C74 1.406(3) . ?
C73 C78 1.403(3) . ?
C73 B1 1.648(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.395(3) . ?
C55 C60 1.389(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.390(3) . ?
C92 C91 1.402(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.381(3) . ?
C40 C41 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.384(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(3) . ?
C71 H71 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.385(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(3) . ?
C96 H96 0.9500 . ?
C96 C95 1.384(3) . ?
C96 C91 1.412(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(3) . ?
C39 H39 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C106 H106 0.9500 . ?
C106 C105 1.380(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.384(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.392(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.387(3) . ?
C34 C33 1.393(3) . ?
C34 C35 1.394(3) . ?
C91 B2 1.639(3) . ?
C88 H88 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.387(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(3) . ?
C105 H105 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.387(3) . ?
C17 H17 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.390(3) . ?
C33 H33 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.400(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(3) . ?
C64 H64 0.9500 . ?
C94 H94 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.391(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(4) . ?
C13 H13 0.9500 . ?
C60 H60 0.9500 . ?
C83 H83 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.382(4) . ?
C29 H29 0.9500 . ?
C114 H114 0.9500 . ?
C114 C113 1.387(3) . ?
C35 H35 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.385(4) . ?
C113 H113 0.9500 . ?
C113 C112 1.389(4) . ?
C100 H100 0.9500 . ?
C76 H76 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.364(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.386(4) . ?
C41 H41 0.9500 . ?
C112 H112 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.375(4) . ?
N9 C115 1.136(4) . ?
C117 N10 1.137(4) . ?
C117 C118 1.431(4) . ?
C115 C116 1.453(4) . ?
C46 H46 0.9500 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
N11 C119 1.309(10) . ?
O1 H1A 0.8400 . ?
O1 C123 1.416(2) . ?
C119 C120 1.489(10) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 C121 1.39(2) . ?
C121 N12 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 156.75(7) . . ?
N1 Co1 N4 94.05(6) . . ?
N1 Co1 N6 90.15(6) . . ?
N4 Co1 N3 96.61(6) . . ?
N5 Co1 N3 100.70(7) . . ?
N5 Co1 N1 101.53(6) . . ?
N5 Co1 N4 79.53(7) . . ?
N5 Co1 N2 174.59(7) . . ?
N5 Co1 N6 79.66(7) . . ?
N2 Co1 N3 79.28(7) . . ?
N2 Co1 N1 79.23(6) . . ?
N2 Co1 N4 95.09(7) . . ?
N2 Co1 N6 105.72(7) . . ?
N6 Co1 N3 87.19(6) . . ?
N6 Co1 N4 159.19(6) . . ?
C11 N3 Co1 112.66(13) . . ?
C15 N3 Co1 127.51(14) . . ?
C15 N3 C11 118.53(18) . . ?
C5 N1 Co1 113.57(12) . . ?
C1 N1 Co1 128.36(13) . . ?
C1 N1 C5 118.07(17) . . ?
C20 N4 Co1 113.27(13) . . ?
C16 N4 Co1 128.81(14) . . ?
C16 N4 C20 117.81(17) . . ?
C21 N5 Co1 120.12(13) . . ?
C25 N5 Co1 119.83(13) . . ?
C25 N5 C21 120.00(16) . . ?
C6 N2 Co1 119.21(13) . . ?
C10 N2 Co1 120.25(13) . . ?
C10 N2 C6 119.96(17) . . ?
C26 N6 Co1 113.29(13) . . ?
C30 N6 Co1 128.58(14) . . ?
C30 N6 C26 118.08(18) . . ?
C52 N8 C61 121.67(17) . . ?
C52 N8 C55 118.29(17) . . ?
C61 N8 C55 119.00(16) . . ?
C43 N7 C37 118.36(16) . . ?
C34 N7 C37 118.21(17) . . ?
C34 N7 C43 121.35(17) . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.36(18) . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.29(18) . . ?
N1 C5 C6 113.08(16) . . ?
C4 C5 C6 124.56(17) . . ?
N5 C21 C20 113.25(16) . . ?
N5 C21 C22 121.07(18) . . ?
C22 C21 C20 125.66(18) . . ?
N2 C6 C5 112.97(16) . . ?
N2 C6 C7 121.04(17) . . ?
C7 C6 C5 125.91(17) . . ?
N3 C11 C10 113.89(17) . . ?
N3 C11 C12 121.89(18) . . ?
C12 C11 C10 124.10(18) . . ?
N4 C20 C21 113.49(17) . . ?
N4 C20 C19 122.30(18) . . ?
C19 C20 C21 124.20(17) . . ?
N6 C26 C25 113.83(17) . . ?
N6 C26 C27 122.52(18) . . ?
C27 C26 C25 123.64(17) . . ?
C80 C79 B1 118.53(17) . . ?
C84 C79 C80 114.61(18) . . ?
C84 C79 B1 126.74(18) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.68(19) . . ?
C2 C3 H3 120.2 . . ?
C79 C80 H80 118.3 . . ?
C81 C80 C79 123.3(2) . . ?
C81 C80 H80 118.3 . . ?
C54 C49 C23 121.35(18) . . ?
C50 C49 C54 117.86(18) . . ?
C50 C49 C23 120.78(18) . . ?
N5 C25 C26 113.17(16) . . ?
N5 C25 C24 121.25(18) . . ?
C24 C25 C26 125.57(18) . . ?
N2 C10 C11 112.56(17) . . ?
N2 C10 C9 121.42(18) . . ?
C9 C10 C11 126.02(18) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.99(18) . . ?
C8 C7 H7 120.0 . . ?
C38 C37 N7 119.82(19) . . ?
C38 C37 C42 120.03(19) . . ?
C42 C37 N7 120.14(19) . . ?
C108 C103 C104 115.34(18) . . ?
C108 C103 B2 121.81(18) . . ?
C104 C103 B2 121.96(18) . . ?
C103 C108 H108 118.7 . . ?
C107 C108 C103 122.5(2) . . ?
C107 C108 H108 118.7 . . ?
C85 C90 H90 118.3 . . ?
C89 C90 H90 118.3 . . ?
C89 C90 C85 123.41(19) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.46(19) . . ?
C28 C27 H27 120.8 . . ?
C7 C8 C31 121.25(18) . . ?
C9 C8 C7 117.36(18) . . ?
C9 C8 C31 121.38(18) . . ?
C68 C67 C72 115.17(18) . . ?
C68 C67 B1 125.13(18) . . ?
C72 C67 B1 119.53(17) . . ?
C49 C54 H54 119.3 . . ?
C53 C54 C49 121.43(19) . . ?
C53 C54 H54 119.3 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 C3 118.30(18) . . ?
C1 C2 H2 120.9 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C70 C69 C68 120.1(2) . . ?
C90 C85 C86 114.71(18) . . ?
C90 C85 B1 121.53(17) . . ?
C86 C85 B1 123.26(17) . . ?
C110 C109 C114 114.8(2) . . ?
C110 C109 B2 123.39(19) . . ?
C114 C109 B2 121.32(19) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.12(19) . . ?
C51 C50 H50 119.4 . . ?
C108 C107 H107 119.7 . . ?
C106 C107 C108 120.5(2) . . ?
C106 C107 H107 119.7 . . ?
C67 C68 C69 122.7(2) . . ?
C67 C68 H68 118.6 . . ?
C69 C68 H68 118.6 . . ?
C22 C23 C49 121.27(18) . . ?
C24 C23 C49 120.81(18) . . ?
C24 C23 C22 117.92(18) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.3(2) . . ?
C82 C81 H81 119.9 . . ?
C67 C72 H72 118.5 . . ?
C71 C72 C67 123.0(2) . . ?
C71 C72 H72 118.5 . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 119.07(19) . . ?
C18 C19 H19 120.5 . . ?
C10 C9 C8 120.21(18) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C53 C52 N8 121.62(18) . . ?
C51 C52 N8 119.81(18) . . ?
C51 C52 C53 118.58(18) . . ?
C21 C22 C23 119.88(18) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C66 C61 N8 121.48(18) . . ?
C66 C61 C62 119.00(19) . . ?
C62 C61 N8 119.51(19) . . ?
C25 C24 C23 119.84(18) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.4(2) . . ?
C105 C104 H104 118.8 . . ?
C54 C53 C52 120.34(19) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C98 C97 B2 121.65(18) . . ?
C102 C97 C98 115.53(19) . . ?
C102 C97 B2 122.24(18) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C57 C56 C55 119.8(2) . . ?
N3 C15 H15 118.6 . . ?
N3 C15 C14 122.7(2) . . ?
C14 C15 H15 118.6 . . ?
N1 C1 C2 123.14(18) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C97 C98 H98 118.8 . . ?
C99 C98 C97 122.4(2) . . ?
C99 C98 H98 118.8 . . ?
C50 C51 C52 120.66(19) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C90 C89 H89 120.2 . . ?
C88 C89 C90 119.7(2) . . ?
C88 C89 H89 120.2 . . ?
C32 C31 C8 121.49(18) . . ?
C36 C31 C8 121.36(19) . . ?
C36 C31 C32 117.16(19) . . ?
C48 C43 N7 120.56(19) . . ?
C48 C43 C44 118.9(2) . . ?
C44 C43 N7 120.46(19) . . ?
C85 C86 H86 118.6 . . ?
C87 C86 C85 122.80(19) . . ?
C87 C86 H86 118.6 . . ?
C97 C102 H102 118.8 . . ?
C101 C102 C97 122.4(2) . . ?
C101 C102 H102 118.8 . . ?
C61 C66 H66 119.9 . . ?
C65 C66 C61 120.2(2) . . ?
C65 C66 H66 119.9 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.8(2) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(2) . . ?
C63 C62 H62 119.9 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(2) . . ?
C13 C12 H12 120.7 . . ?
C74 C73 B1 119.88(18) . . ?
C78 C73 C74 115.05(18) . . ?
C78 C73 B1 124.59(18) . . ?
C69 C70 H70 120.5 . . ?
C69 C70 C71 119.07(19) . . ?
C71 C70 H70 120.5 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C79 C84 H84 118.7 . . ?
C83 C84 C79 122.6(2) . . ?
C83 C84 H84 118.7 . . ?
C56 C55 N8 120.59(19) . . ?
C60 C55 N8 119.92(19) . . ?
C60 C55 C56 119.5(2) . . ?
C93 C92 H92 118.8 . . ?
C93 C92 C91 122.39(19) . . ?
C91 C92 H92 118.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(2) . . ?
C41 C40 H40 120.1 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.61(19) . . ?
C33 C32 H32 119.2 . . ?
C98 C99 H99 119.8 . . ?
C100 C99 C98 120.3(2) . . ?
C100 C99 H99 119.8 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 H18 120.6 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0(2) . . ?
C70 C71 H71 120.0 . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(2) . . ?
C58 C57 H57 119.6 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C95 C96 H96 118.5 . . ?
C95 C96 C91 122.9(2) . . ?
C91 C96 H96 118.5 . . ?
C15 C14 H14 120.7 . . ?
C13 C14 C15 118.6(2) . . ?
C13 C14 H14 120.7 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C96 C95 H95 119.9 . . ?
C96 C95 C94 120.2(2) . . ?
C94 C95 H95 119.9 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(2) . . ?
C29 C28 H28 120.3 . . ?
C107 C106 H106 120.6 . . ?
C105 C106 C107 118.82(19) . . ?
C105 C106 H106 120.6 . . ?
C81 C82 H82 120.7 . . ?
C83 C82 C81 118.6(2) . . ?
C83 C82 H82 120.7 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.4(2) . . ?
C47 C48 H48 119.8 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.42(19) . . ?
C88 C87 H87 119.8 . . ?
C92 C93 H93 119.7 . . ?
C92 C93 C94 120.5(2) . . ?
C94 C93 H93 119.7 . . ?
C66 C65 H65 119.7 . . ?
C64 C65 C66 120.5(2) . . ?
C64 C65 H65 119.7 . . ?
C33 C34 N7 119.53(19) . . ?
C33 C34 C35 118.31(19) . . ?
C35 C34 N7 122.13(19) . . ?
C92 C91 C96 115.21(18) . . ?
C92 C91 B2 126.39(18) . . ?
C96 C91 B2 118.38(18) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 C89 118.98(19) . . ?
C87 C88 H88 120.5 . . ?
N6 C30 H30 118.7 . . ?
N6 C30 C29 122.58(19) . . ?
C29 C30 H30 118.7 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(2) . . ?
C45 C44 H44 120.2 . . ?
C104 C105 H105 119.8 . . ?
C106 C105 C104 120.4(2) . . ?
C106 C105 H105 119.8 . . ?
N4 C16 H16 118.6 . . ?
N4 C16 C17 122.82(19) . . ?
C17 C16 H16 118.6 . . ?
C109 C110 H110 118.4 . . ?
C111 C110 C109 123.2(2) . . ?
C111 C110 H110 118.4 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.19(19) . . ?
C16 C17 H17 120.4 . . ?
C73 C74 H74 118.4 . . ?
C75 C74 C73 123.2(2) . . ?
C75 C74 H74 118.4 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C73 C78 H78 118.8 . . ?
C77 C78 C73 122.4(2) . . ?
C77 C78 H78 118.8 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(2) . . ?
C35 C36 H36 119.3 . . ?
C63 C64 C65 119.3(2) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C95 C94 C93 118.7(2) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.4(2) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(2) . . ?
C60 C59 H59 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 119.9(2) . . ?
C76 C75 H75 120.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.4(2) . . ?
C59 C60 H60 119.8 . . ?
C84 C83 H83 119.7 . . ?
C82 C83 C84 120.5(2) . . ?
C82 C83 H83 119.7 . . ?
C102 C101 H101 119.8 . . ?
C100 C101 C102 120.4(2) . . ?
C100 C101 H101 119.8 . . ?
C28 C29 C30 118.9(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C109 C114 H114 118.6 . . ?
C113 C114 C109 122.7(2) . . ?
C113 C114 H114 118.6 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C78 C77 H77 119.9 . . ?
C76 C77 C78 120.3(2) . . ?
C76 C77 H77 119.9 . . ?
C114 C113 H113 119.8 . . ?
C114 C113 C112 120.4(2) . . ?
C112 C113 H113 119.8 . . ?
C99 C100 H100 120.5 . . ?
C101 C100 C99 118.9(2) . . ?
C101 C100 H100 120.5 . . ?
C75 C76 C77 119.1(2) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.2(2) . . ?
C112 C111 H111 119.9 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C79 B1 C85 103.93(15) . . ?
C79 B1 C73 115.65(16) . . ?
C67 B1 C79 108.72(16) . . ?
C67 B1 C85 114.09(16) . . ?
C67 B1 C73 103.61(15) . . ?
C85 B1 C73 111.18(16) . . ?
C113 C112 H112 120.6 . . ?
C111 C112 C113 118.7(2) . . ?
C111 C112 H112 120.6 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.7(2) . . ?
C46 C45 H45 119.6 . . ?
C103 B2 C97 100.92(15) . . ?
C109 B2 C103 112.80(16) . . ?
C109 B2 C97 114.28(17) . . ?
C91 B2 C103 115.03(17) . . ?
C91 B2 C109 104.59(16) . . ?
C91 B2 C97 109.55(16) . . ?
N10 C117 C118 178.3(4) . . ?
N9 C115 C116 178.3(4) . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C117 C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C115 C116 H11A 109.5 . . ?
C115 C116 H11B 109.5 . . ?
C115 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C123 O1 H1A 109.5 . . ?
N11 C119 C120 174.4(6) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O1 C123 H12D 109.5 . . ?
O1 C123 H12E 109.5 . . ?
O1 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
C122 C121 N12 172.4(16) . . ?

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 N3 C11 C10 -9.4(2) . . . . ?
Co1 N3 C11 C12 166.68(17) . . . . ?
Co1 N3 C15 C14 -164.67(17) . . . . ?
Co1 N1 C5 C4 175.19(15) . . . . ?
Co1 N1 C5 C6 -7.9(2) . . . . ?
Co1 N1 C1 C2 -176.75(15) . . . . ?
Co1 N4 C20 C21 -6.46(19) . . . . ?
Co1 N4 C20 C19 173.76(15) . . . . ?
Co1 N4 C16 C17 -174.62(15) . . . . ?
Co1 N5 C21 C20 -2.0(2) . . . . ?
Co1 N5 C21 C22 176.35(14) . . . . ?
Co1 N5 C25 C26 5.5(2) . . . . ?
Co1 N5 C25 C24 -175.53(14) . . . . ?
Co1 N2 C6 C5 12.3(2) . . . . ?
Co1 N2 C6 C7 -170.82(15) . . . . ?
Co1 N2 C10 C11 -11.0(2) . . . . ?
Co1 N2 C10 C9 169.64(15) . . . . ?
Co1 N6 C26 C25 2.0(2) . . . . ?
Co1 N6 C26 C27 -177.05(15) . . . . ?
Co1 N6 C30 C29 176.44(16) . . . . ?
N3 C11 C10 N2 13.1(2) . . . . ?
N3 C11 C10 C9 -167.58(19) . . . . ?
N3 C11 C12 C13 0.2(3) . . . . ?
N3 C15 C14 C13 -0.2(3) . . . . ?
N1 C5 C6 N2 -2.0(2) . . . . ?
N1 C5 C6 C7 -178.65(18) . . . . ?
N4 C20 C19 C18 1.7(3) . . . . ?
N4 C16 C17 C18 1.2(3) . . . . ?
N5 C21 C20 N4 5.6(2) . . . . ?
N5 C21 C20 C19 -174.58(18) . . . . ?
N5 C21 C22 C23 -0.4(3) . . . . ?
N5 C25 C24 C23 -1.3(3) . . . . ?
N2 C6 C7 C8 0.5(3) . . . . ?
N2 C10 C9 C8 1.6(3) . . . . ?
N6 C26 C25 N5 -4.7(2) . . . . ?
N6 C26 C25 C24 176.46(18) . . . . ?
N6 C26 C27 C28 0.0(3) . . . . ?
N6 C30 C29 C28 0.4(3) . . . . ?
N8 C52 C53 C54 -179.0(2) . . . . ?
N8 C52 C51 C50 179.55(19) . . . . ?
N8 C61 C66 C65 178.90(19) . . . . ?
N8 C61 C62 C63 -179.21(18) . . . . ?
N8 C55 C60 C59 -178.63(19) . . . . ?
N7 C37 C38 C39 177.62(19) . . . . ?
N7 C37 C42 C41 -176.7(2) . . . . ?
N7 C43 C48 C47 -177.3(2) . . . . ?
N7 C43 C44 C45 178.5(2) . . . . ?
N7 C34 C33 C32 -180.0(2) . . . . ?
N7 C34 C35 C36 -179.4(2) . . . . ?
C4 C5 C6 N2 174.88(18) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C4 C3 C2 C1 -3.0(3) . . . . ?
C5 N1 C1 C2 2.8(3) . . . . ?
C5 C4 C3 C2 1.5(3) . . . . ?
C5 C6 C7 C8 176.98(19) . . . . ?
C21 N5 C25 C26 -176.89(16) . . . . ?
C21 N5 C25 C24 2.0(3) . . . . ?
C21 C20 C19 C18 -178.04(18) . . . . ?
C6 N2 C10 C11 177.81(17) . . . . ?
C6 N2 C10 C9 -1.5(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C31 -179.25(19) . . . . ?
C11 N3 C15 C14 1.3(3) . . . . ?
C11 C10 C9 C8 -177.60(19) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C20 N4 C16 C17 1.3(3) . . . . ?
C20 C21 C22 C23 177.73(18) . . . . ?
C20 C19 C18 C17 0.8(3) . . . . ?
C26 N6 C30 C29 -0.7(3) . . . . ?
C26 C25 C24 C23 177.54(18) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C79 C80 C81 C82 0.2(3) . . . . ?
C79 C84 C83 C82 1.9(3) . . . . ?
C3 C4 C5 N1 2.3(3) . . . . ?
C3 C4 C5 C6 -174.22(18) . . . . ?
C3 C2 C1 N1 0.9(3) . . . . ?
C80 C79 C84 C83 -2.3(3) . . . . ?
C80 C79 B1 C67 42.4(2) . . . . ?
C80 C79 B1 C85 -79.5(2) . . . . ?
C80 C79 B1 C73 158.38(17) . . . . ?
C80 C81 C82 C83 -0.8(3) . . . . ?
C49 C54 C53 C52 -0.6(3) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C49 C23 C22 C21 -179.31(18) . . . . ?
C49 C23 C24 C25 -179.90(18) . . . . ?
C25 N5 C21 C20 -179.54(16) . . . . ?
C25 N5 C21 C22 -1.2(3) . . . . ?
C25 C26 C27 C28 -178.96(19) . . . . ?
C10 N2 C6 C5 -176.45(17) . . . . ?
C10 N2 C6 C7 0.4(3) . . . . ?
C10 C11 C12 C13 175.9(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C31 C32 -25.4(3) . . . . ?
C7 C8 C31 C36 154.4(2) . . . . ?
C37 N7 C43 C48 21.3(3) . . . . ?
C37 N7 C43 C44 -155.9(2) . . . . ?
C37 N7 C34 C33 47.8(3) . . . . ?
C37 N7 C34 C35 -130.0(2) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C37 C42 C41 C40 -1.6(4) . . . . ?
C103 C108 C107 C106 -0.3(3) . . . . ?
C103 C104 C105 C106 -0.8(3) . . . . ?
C108 C103 C104 C105 0.4(3) . . . . ?
C108 C103 B2 C109 163.06(18) . . . . ?
C108 C103 B2 C97 -74.6(2) . . . . ?
C108 C103 B2 C91 43.2(3) . . . . ?
C108 C107 C106 C105 -0.1(3) . . . . ?
C90 C85 C86 C87 0.0(3) . . . . ?
C90 C85 B1 C79 -91.4(2) . . . . ?
C90 C85 B1 C67 150.36(18) . . . . ?
C90 C85 B1 C73 33.6(2) . . . . ?
C90 C89 C88 C87 0.2(3) . . . . ?
C27 C26 C25 N5 174.34(18) . . . . ?
C27 C26 C25 C24 -4.5(3) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C8 C31 C32 C33 -177.8(2) . . . . ?
C8 C31 C36 C35 178.6(2) . . . . ?
C67 C72 C71 C70 -0.4(3) . . . . ?
C54 C49 C50 C51 1.0(3) . . . . ?
C54 C49 C23 C22 146.7(2) . . . . ?
C54 C49 C23 C24 -33.7(3) . . . . ?
C69 C70 C71 C72 -0.4(3) . . . . ?
C85 C90 C89 C88 1.0(3) . . . . ?
C85 C86 C87 C88 1.2(3) . . . . ?
C109 C110 C111 C112 -0.3(4) . . . . ?
C109 C114 C113 C112 -1.1(4) . . . . ?
C50 C49 C54 C53 -0.4(3) . . . . ?
C50 C49 C23 C22 -33.9(3) . . . . ?
C50 C49 C23 C24 145.6(2) . . . . ?
C107 C106 C105 C104 0.6(3) . . . . ?
C68 C67 C72 C71 0.8(3) . . . . ?
C68 C67 B1 C79 -137.71(19) . . . . ?
C68 C67 B1 C85 -22.2(3) . . . . ?
C68 C67 B1 C73 98.8(2) . . . . ?
C68 C69 C70 C71 0.8(3) . . . . ?
C23 C49 C54 C53 179.0(2) . . . . ?
C23 C49 C50 C51 -178.45(19) . . . . ?
C81 C82 C83 C84 -0.2(3) . . . . ?
C72 C67 C68 C69 -0.4(3) . . . . ?
C72 C67 B1 C79 47.4(2) . . . . ?
C72 C67 B1 C85 162.85(17) . . . . ?
C72 C67 B1 C73 -76.1(2) . . . . ?
C19 C18 C17 C16 -2.2(3) . . . . ?
C9 C8 C31 C32 155.7(2) . . . . ?
C9 C8 C31 C36 -24.4(3) . . . . ?
C52 N8 C61 C66 24.6(3) . . . . ?
C52 N8 C61 C62 -156.41(19) . . . . ?
C52 N8 C55 C56 -123.2(2) . . . . ?
C52 N8 C55 C60 56.4(3) . . . . ?
C22 C21 C20 N4 -172.59(18) . . . . ?
C22 C21 C20 C19 7.2(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C61 N8 C52 C53 41.6(3) . . . . ?
C61 N8 C52 C51 -138.5(2) . . . . ?
C61 N8 C55 C56 45.4(3) . . . . ?
C61 N8 C55 C60 -135.0(2) . . . . ?
C61 C66 C65 C64 0.5(3) . . . . ?
C24 C23 C22 C21 1.1(3) . . . . ?
C104 C103 C108 C107 0.2(3) . . . . ?
C104 C103 B2 C109 -28.3(3) . . . . ?
C104 C103 B2 C97 94.1(2) . . . . ?
C104 C103 B2 C91 -148.11(18) . . . . ?
C53 C52 C51 C50 -0.5(3) . . . . ?
C97 C98 C99 C100 0.1(3) . . . . ?
C97 C102 C101 C100 -0.3(3) . . . . ?
C56 C55 C60 C59 1.0(3) . . . . ?
C56 C57 C58 C59 0.9(3) . . . . ?
C15 N3 C11 C10 -177.39(18) . . . . ?
C15 N3 C11 C12 -1.3(3) . . . . ?
C15 C14 C13 C12 -0.9(4) . . . . ?
C1 N1 C5 C4 -4.4(3) . . . . ?
C1 N1 C5 C6 172.49(17) . . . . ?
C98 C97 C102 C101 0.1(3) . . . . ?
C98 C97 B2 C103 91.3(2) . . . . ?
C98 C97 B2 C109 -147.33(18) . . . . ?
C98 C97 B2 C91 -30.4(2) . . . . ?
C98 C99 C100 C101 -0.2(3) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C89 C90 C85 C86 -1.1(3) . . . . ?
C89 C90 C85 B1 171.09(19) . . . . ?
C31 C8 C9 C10 178.20(19) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C31 C36 C35 C34 -0.9(4) . . . . ?
C43 N7 C37 C38 -117.4(2) . . . . ?
C43 N7 C37 C42 61.3(3) . . . . ?
C43 N7 C34 C33 -148.8(2) . . . . ?
C43 N7 C34 C35 33.3(3) . . . . ?
C43 C48 C47 C46 -0.9(4) . . . . ?
C43 C44 C45 C46 -1.5(4) . . . . ?
C86 C85 B1 C79 80.1(2) . . . . ?
C86 C85 B1 C67 -38.2(3) . . . . ?
C86 C85 B1 C73 -154.88(18) . . . . ?
C86 C87 C88 C89 -1.3(3) . . . . ?
C102 C97 C98 C99 0.0(3) . . . . ?
C102 C97 B2 C103 -79.6(2) . . . . ?
C102 C97 B2 C109 41.7(2) . . . . ?
C102 C97 B2 C91 158.69(18) . . . . ?
C102 C101 C100 C99 0.3(3) . . . . ?
C66 C61 C62 C63 -0.2(3) . . . . ?
C66 C65 C64 C63 -0.7(3) . . . . ?
C62 C61 C66 C65 -0.1(3) . . . . ?
C62 C63 C64 C65 0.4(3) . . . . ?
C12 C11 C10 N2 -162.9(2) . . . . ?
C12 C11 C10 C9 16.4(3) . . . . ?
C73 C74 C75 C76 -0.1(3) . . . . ?
C73 C78 C77 C76 1.0(3) . . . . ?
C70 C69 C68 C67 -0.4(3) . . . . ?
C38 C37 C42 C41 2.0(3) . . . . ?
C84 C79 C80 C81 1.3(3) . . . . ?
C84 C79 B1 C67 -141.71(19) . . . . ?
C84 C79 B1 C85 96.4(2) . . . . ?
C84 C79 B1 C73 -25.7(3) . . . . ?
C55 N8 C52 C53 -150.2(2) . . . . ?
C55 N8 C52 C51 29.7(3) . . . . ?
C55 N8 C61 C66 -143.6(2) . . . . ?
C55 N8 C61 C62 35.4(3) . . . . ?
C55 C56 C57 C58 -1.6(3) . . . . ?
C92 C93 C94 C95 0.1(3) . . . . ?
C92 C91 B2 C103 15.4(3) . . . . ?
C92 C91 B2 C109 -108.9(2) . . . . ?
C92 C91 B2 C97 128.2(2) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
C57 C56 C55 N8 -179.78(18) . . . . ?
C57 C56 C55 C60 0.6(3) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C42 C37 C38 C39 -1.1(3) . . . . ?
C96 C95 C94 C93 -0.2(3) . . . . ?
C96 C91 B2 C103 -166.26(17) . . . . ?
C96 C91 B2 C109 69.4(2) . . . . ?
C96 C91 B2 C97 -53.5(2) . . . . ?
C39 C40 C41 C42 0.2(4) . . . . ?
C95 C96 C91 C92 -0.4(3) . . . . ?
C95 C96 C91 B2 -178.93(19) . . . . ?
C48 C43 C44 C45 1.1(3) . . . . ?
C48 C47 C46 C45 0.6(4) . . . . ?
C93 C92 C91 C96 0.3(3) . . . . ?
C93 C92 C91 B2 178.70(19) . . . . ?
C34 N7 C37 C38 46.5(3) . . . . ?
C34 N7 C37 C42 -134.8(2) . . . . ?
C34 N7 C43 C48 -142.0(2) . . . . ?
C34 N7 C43 C44 40.7(3) . . . . ?
C91 C92 C93 C94 -0.2(3) . . . . ?
C91 C96 C95 C94 0.4(3) . . . . ?
C30 N6 C26 C25 179.55(17) . . . . ?
C30 N6 C26 C27 0.5(3) . . . . ?
C44 C43 C48 C47 0.1(4) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C16 N4 C20 C21 177.03(16) . . . . ?
C16 N4 C20 C19 -2.7(3) . . . . ?
C110 C109 C114 C113 0.9(3) . . . . ?
C110 C109 B2 C103 144.5(2) . . . . ?
C110 C109 B2 C97 30.0(3) . . . . ?
C110 C109 B2 C91 -89.8(2) . . . . ?
C110 C111 C112 C113 0.2(4) . . . . ?
C74 C73 C78 C77 -1.9(3) . . . . ?
C74 C73 B1 C79 161.25(17) . . . . ?
C74 C73 B1 C67 -79.9(2) . . . . ?
C74 C73 B1 C85 43.1(2) . . . . ?
C74 C75 C76 C77 -0.9(3) . . . . ?
C33 C34 C35 C36 2.7(4) . . . . ?
C78 C73 C74 C75 1.4(3) . . . . ?
C78 C73 B1 C79 -27.2(3) . . . . ?
C78 C73 B1 C67 91.7(2) . . . . ?
C78 C73 B1 C85 -145.34(18) . . . . ?
C78 C77 C76 C75 0.4(3) . . . . ?
C36 C31 C32 C33 2.3(3) . . . . ?
C64 C63 C62 C61 0.0(3) . . . . ?
C58 C59 C60 C55 -1.7(3) . . . . ?
C114 C109 C110 C111 -0.2(3) . . . . ?
C114 C109 B2 C103 -44.0(3) . . . . ?
C114 C109 B2 C97 -158.53(18) . . . . ?
C114 C109 B2 C91 81.7(2) . . . . ?
C114 C113 C112 C111 0.5(4) . . . . ?
C35 C34 C33 C32 -2.0(4) . . . . ?
C41 C40 C39 C38 0.7(3) . . . . ?
B1 C79 C80 C81 177.72(18) . . . . ?
B1 C79 C84 C83 -178.36(19) . . . . ?
B1 C67 C68 C69 -175.47(18) . . . . ?
B1 C67 C72 C71 176.15(18) . . . . ?
B1 C85 C86 C87 -172.02(19) . . . . ?
B1 C73 C74 C75 173.77(19) . . . . ?
B1 C73 C78 C77 -173.84(19) . . . . ?
B2 C103 C108 C107 169.54(18) . . . . ?
B2 C103 C104 C105 -168.96(19) . . . . ?
B2 C109 C110 C111 171.8(2) . . . . ?
B2 C109 C114 C113 -171.2(2) . . . . ?
B2 C97 C98 C99 -171.53(18) . . . . ?
B2 C97 C102 C101 171.58(18) . . . . ?

_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_1_pf6_100k
_database_code_depnum_ccdc_archive 'CCDC 2332745'
loop_
_audit_author_name
_audit_author_address
'manabu nakaya'
;Josai University
Japan
;
_audit_update_record             
;
2024-05-05 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H47 Co N8, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C70 H53 Co F12 N10 P2'
_chemical_formula_weight         1383.09
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5636(4)
_cell_length_b                   16.2032(6)
_cell_length_c                   35.9590(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.231(2)
_cell_angle_gamma                90
_cell_volume                     6153.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.8536.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            80874
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                8161
_reflns_number_total             10837
_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       'Bruker APEX4'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         10837
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.039
_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)+(0.0802P)²+11.8141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Co1, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
P2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(P2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C22(H22), C16(H16), C46(H46), C27(H27), C53(H53), C54(H54), C7(H7),
 C44(H44), C9(H9), C43(H43), C17(H17), C30(H30), C18(H18), C12(H12), C28(H28),
 C19(H19), C15(H15), C47(H47), C2(H2), C24(H24), C51(H51), C3(H3), C1(H1),
 C13(H13), C35(H35), C66(H66), C41(H41), C29(H29), C14(H14), C56(H56), C37(H37),
  C39(H39), C62(H62), C40(H40), C57(H57), C38(H38), C63(H63), C33(H33),
 C34(H34), C64(H64), C65(H65), C60(H60), C31(H31), C32(H32), C58(H58), C59(H59)
4.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42938(4) 0.22881(3) 0.29197(2) 0.01956(15) Uani 1 1 d . U . . .
P1 P 0.89943(9) 0.00055(6) 0.28682(3) 0.0264(2) Uani 1 1 d . . . . .
F1 F 1.0160(2) -0.03588(16) 0.26420(7) 0.0441(6) Uani 1 1 d . . . . .
F6 F 0.7818(2) 0.03593(15) 0.30894(7) 0.0416(6) Uani 1 1 d . . . . .
F2 F 0.8729(2) 0.06474(17) 0.25424(8) 0.0486(7) Uani 1 1 d . . . . .
F5 F 0.8058(2) -0.06329(16) 0.26687(8) 0.0493(7) Uani 1 1 d . . . . .
N2 N 0.2773(3) 0.23098(17) 0.26179(8) 0.0187(6) Uani 1 1 d . . . . .
F4 F 0.9275(3) -0.0634(2) 0.31935(9) 0.0636(9) Uani 1 1 d . . . . .
N6 N 0.5296(3) 0.32297(17) 0.27041(8) 0.0210(6) Uani 1 1 d . . . . .
N4 N 0.3801(3) 0.13322(17) 0.32499(8) 0.0205(6) Uani 1 1 d . . . . .
N5 N 0.5787(3) 0.22054(17) 0.32125(8) 0.0185(6) Uani 1 1 d . . . . .
F3 F 0.9917(2) 0.06506(19) 0.30648(9) 0.0615(8) Uani 1 1 d . . . . .
N3 N 0.4811(3) 0.14911(17) 0.24804(8) 0.0214(6) Uani 1 1 d . . . . .
N7 N -0.3712(3) 0.21812(18) 0.11872(9) 0.0253(7) Uani 1 1 d . . . . .
N1 N 0.3178(3) 0.31527(17) 0.32127(8) 0.0210(6) Uani 1 1 d . U . . .
N8 N 1.2521(3) 0.15019(19) 0.45054(9) 0.0273(7) Uani 1 1 d . . . . .
F12 F 0.6796(3) 0.47459(19) 0.38196(9) 0.0644(8) Uani 1 1 d . . . . .
F7 F 0.7972(4) 0.5907(2) 0.38201(11) 0.0846(11) Uani 1 1 d . . . . .
C26 C 0.6472(3) 0.3345(2) 0.28670(10) 0.0202(7) Uani 1 1 d . . . . .
C6 C 0.1755(3) 0.2757(2) 0.27207(10) 0.0198(7) Uani 1 1 d . . . . .
C5 C 0.2016(3) 0.3278(2) 0.30535(10) 0.0192(7) Uani 1 1 d . . . . .
C25 C 0.6760(3) 0.2733(2) 0.31594(10) 0.0206(7) Uani 1 1 d . . . . .
C11 C 0.3856(3) 0.1380(2) 0.22251(10) 0.0213(8) Uani 1 1 d . . . . .
C23 C 0.8052(3) 0.2007(2) 0.36172(10) 0.0221(8) Uani 1 1 d . . . . .
C4 C 0.1185(3) 0.3854(2) 0.31918(10) 0.0233(8) Uani 1 1 d . . . . .
H4 H 0.038487 0.394092 0.307267 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4751(3) 0.1083(2) 0.34871(10) 0.0214(7) Uani 1 1 d . . . . .
C22 C 0.7015(3) 0.1482(2) 0.36686(10) 0.0208(7) Uani 1 1 d . . . . .
H22 H 0.707656 0.104912 0.384612 0.025 Uiso 1 1 calc R U . . .
C45 C -0.2736(3) 0.2187(2) 0.14585(10) 0.0217(8) Uani 1 1 d . . . . .
C49 C 0.9256(3) 0.1884(2) 0.38271(10) 0.0232(8) Uani 1 1 d . . . . .
C16 C 0.2686(3) 0.0931(2) 0.32607(10) 0.0227(8) Uani 1 1 d . . . . .
H16 H 0.201454 0.110868 0.310001 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2682(3) 0.1826(2) 0.23107(10) 0.0206(7) Uani 1 1 d . . . . .
F8 F 0.7724(3) 0.5221(3) 0.43540(10) 0.0876(12) Uani 1 1 d . . . . .
C52 C 1.1478(3) 0.1640(2) 0.42669(10) 0.0241(8) Uani 1 1 d . . . . .
C46 C -0.2476(3) 0.2888(2) 0.16763(11) 0.0241(8) Uani 1 1 d . . . . .
H46 H -0.300432 0.336081 0.165365 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7272(3) 0.3965(2) 0.27550(10) 0.0223(8) Uani 1 1 d . . . . .
H27 H 0.807081 0.404215 0.287619 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5906(3) 0.1588(2) 0.34647(10) 0.0199(7) Uani 1 1 d . . . . .
F11 F 0.8635(3) 0.4749(3) 0.35479(10) 0.0965(14) Uani 1 1 d . . . . .
C42 C -0.4724(3) 0.2760(2) 0.11813(11) 0.0244(8) Uani 1 1 d . . . . .
C53 C 1.0704(3) 0.0970(2) 0.41609(10) 0.0253(8) Uani 1 1 d . . . . .
H53 H 1.092894 0.042716 0.423713 0.030 Uiso 1 1 calc R U . . .
C54 C 0.9621(3) 0.1094(2) 0.39471(10) 0.0235(8) Uani 1 1 d . . . . .
H54 H 0.911003 0.063347 0.387955 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0504(3) 0.2235(2) 0.22021(10) 0.0203(7) Uani 1 1 d . . . . .
C48 C -0.0658(3) 0.2207(2) 0.19676(10) 0.0220(8) Uani 1 1 d . . . . .
C61 C 1.2481(3) 0.0826(2) 0.47640(11) 0.0268(8) Uani 1 1 d . . . . .
C7 C 0.0624(3) 0.2728(2) 0.25223(10) 0.0215(8) Uani 1 1 d . . . . .
H7 H -0.007780 0.304397 0.260251 0.026 Uiso 1 1 calc R U . . .
C44 C -0.1975(3) 0.1493(2) 0.15131(11) 0.0252(8) Uani 1 1 d . . . . .
H44 H -0.216496 0.100156 0.137887 0.030 Uiso 1 1 calc R U . . .
C55 C 1.3543(3) 0.2075(2) 0.45433(11) 0.0249(8) Uani 1 1 d . . . . .
C9 C 0.1574(3) 0.1787(2) 0.20990(10) 0.0217(8) Uani 1 1 d . . . . .
H9 H 0.153903 0.145408 0.188165 0.026 Uiso 1 1 calc R U . . .
C43 C -0.0952(3) 0.1504(2) 0.17575(11) 0.0257(8) Uani 1 1 d . . . . .
H43 H -0.043864 0.102567 0.178389 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2478(3) 0.0272(2) 0.34960(11) 0.0259(8) Uani 1 1 d . . . . .
H17 H 0.168345 -0.000250 0.349366 0.031 Uiso 1 1 calc R U . . .
C30 C 0.4938(3) 0.3746(2) 0.24275(10) 0.0247(8) Uani 1 1 d . . . . .
H30 H 0.411744 0.368149 0.231841 0.030 Uiso 1 1 calc R U . . .
C18 C 0.3447(4) 0.0018(2) 0.37348(11) 0.0265(8) Uani 1 1 d . . . . .
H18 H 0.332450 -0.043248 0.389924 0.032 Uiso 1 1 calc R U . . .
C50 C 1.0063(3) 0.2543(2) 0.39165(11) 0.0275(8) Uani 1 1 d . . . . .
C12 C 0.3997(3) 0.0896(2) 0.19121(11) 0.0248(8) Uani 1 1 d . . . . .
H12 H 0.331937 0.083284 0.173645 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6895(3) 0.4473(2) 0.24629(11) 0.0256(8) Uani 1 1 d . . . . .
H28 H 0.744474 0.489338 0.237768 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4598(3) 0.0430(2) 0.37312(11) 0.0240(8) Uani 1 1 d . . . . .
H19 H 0.527332 0.026674 0.389384 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5920(3) 0.1110(2) 0.24248(11) 0.0249(8) Uani 1 1 d . . . . .
H15 H 0.659190 0.118479 0.260145 0.030 Uiso 1 1 calc R U . . .
C47 C -0.1448(3) 0.2896(2) 0.19253(10) 0.0239(8) Uani 1 1 d . . . . .
H47 H -0.127950 0.337723 0.206894 0.029 Uiso 1 1 calc R U . . .
C2 C 0.2708(4) 0.4181(2) 0.36688(11) 0.0293(9) Uani 1 1 d . . . . .
H2 H 0.296253 0.448168 0.388454 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7889(3) 0.2647(2) 0.33566(10) 0.0224(8) Uani 1 1 d . . . . .
H24 H 0.856163 0.302354 0.331576 0.027 Uiso 1 1 calc R U . . .
F9 F 0.9608(3) 0.5222(3) 0.40831(10) 0.0964(14) Uani 1 1 d . . . . .
C51 C 1.1160(3) 0.2419(2) 0.41321(11) 0.0278(8) Uani 1 1 d . . . . .
H51 H 1.169828 0.287405 0.418772 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1528(4) 0.4303(2) 0.35050(11) 0.0279(8) Uani 1 1 d . . . . .
H3 H 0.095718 0.469206 0.360661 0.033 Uiso 1 1 calc R U . . .
C1 C 0.3514(4) 0.3609(2) 0.35108(10) 0.0273(8) Uani 1 1 d . . . . .
H1 H 0.433701 0.353649 0.361788 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5148(3) 0.0504(2) 0.18591(11) 0.0286(9) Uani 1 1 d . . . . .
H13 H 0.526582 0.016614 0.164672 0.034 Uiso 1 1 calc R U . . .
C35 C -0.4731(4) 0.1029(2) 0.08618(11) 0.0305(9) Uani 1 1 d . . . . .
H35 H -0.544658 0.109272 0.101479 0.037 Uiso 1 1 calc R U . . .
C66 C 1.3420(4) 0.0226(3) 0.47579(12) 0.0356(10) Uani 1 1 d . . . . .
H66 H 1.409610 0.026684 0.458889 0.043 Uiso 1 1 calc R U . . .
C41 C -0.5418(3) 0.2923(2) 0.14961(11) 0.0284(9) Uani 1 1 d . . . . .
H41 H -0.519817 0.266061 0.172477 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5705(3) 0.4365(2) 0.22950(11) 0.0270(8) Uani 1 1 d . . . . .
H29 H 0.542917 0.470712 0.209477 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6118(3) 0.0609(2) 0.21177(11) 0.0276(8) Uani 1 1 d . . . . .
H14 H 0.691056 0.034362 0.208621 0.033 Uiso 1 1 calc R U . . .
C36 C -0.3706(3) 0.1559(2) 0.09036(11) 0.0259(8) Uani 1 1 d . . . . .
C56 C 1.4198(3) 0.2335(2) 0.42375(11) 0.0282(8) Uani 1 1 d . . . . .
H56 H 1.393454 0.215930 0.399595 0.034 Uiso 1 1 calc R U . . .
C37 C -0.5050(4) 0.3160(2) 0.08505(11) 0.0301(9) Uani 1 1 d . . . . .
H37 H -0.456721 0.306515 0.063480 0.036 Uiso 1 1 calc R U . . .
C39 C -0.6763(4) 0.3847(2) 0.11471(13) 0.0347(10) Uani 1 1 d . . . . .
H39 H -0.746484 0.421294 0.113557 0.042 Uiso 1 1 calc R U . . .
C62 C 1.1513(4) 0.0777(3) 0.50163(11) 0.0322(9) Uani 1 1 d . . . . .
H62 H 1.088385 0.119512 0.502336 0.039 Uiso 1 1 calc R U . . .
C40 C -0.6433(4) 0.3467(2) 0.14789(12) 0.0325(9) Uani 1 1 d . . . . .
H40 H -0.690180 0.357758 0.169580 0.039 Uiso 1 1 calc R U . . .
C57 C 1.5242(4) 0.2853(2) 0.42794(12) 0.0319(9) Uani 1 1 d . . . . .
H57 H 1.569150 0.302242 0.406652 0.038 Uiso 1 1 calc R U . . .
C38 C -0.6076(4) 0.3697(2) 0.08324(12) 0.0333(9) Uani 1 1 d . . . . .
H38 H -0.630283 0.395903 0.060425 0.040 Uiso 1 1 calc R U . . .
C63 C 1.1466(4) 0.0113(3) 0.52587(13) 0.0406(11) Uani 1 1 d . . . . .
H63 H 1.080016 0.007686 0.543154 0.049 Uiso 1 1 calc R U . . .
C33 C -0.2680(4) 0.1479(3) 0.06711(12) 0.0359(10) Uani 1 1 d . . . . .
H33 H -0.199190 0.185477 0.069192 0.043 Uiso 1 1 calc R U . . .
C34 C -0.4712(4) 0.0404(3) 0.05952(13) 0.0404(11) Uani 1 1 d . . . . .
H34 H -0.541541 0.004261 0.056613 0.049 Uiso 1 1 calc R U . . .
C64 C 1.2377(4) -0.0496(3) 0.52510(13) 0.0432(11) Uani 1 1 d . . . . .
H64 H 1.233203 -0.095462 0.541499 0.052 Uiso 1 1 calc R U . . .
F10 F 0.8371(5) 0.4085(3) 0.40816(14) 0.1232(18) Uani 1 1 d . . . . .
C65 C 1.3354(5) -0.0436(3) 0.50037(13) 0.0430(11) Uani 1 1 d . . . . .
H65 H 1.398879 -0.085136 0.500102 0.052 Uiso 1 1 calc R U . . .
C60 C 1.3923(5) 0.2351(3) 0.48932(12) 0.0415(11) Uani 1 1 d . . . . .
H60 H 1.347188 0.218511 0.510633 0.050 Uiso 1 1 calc R U . . .
C31 C -0.3670(5) 0.0311(3) 0.03737(13) 0.0449(12) Uani 1 1 d . . . . .
H31 H -0.364721 -0.012445 0.019692 0.054 Uiso 1 1 calc R U . . .
C32 C -0.2655(4) 0.0852(3) 0.04090(13) 0.0438(11) Uani 1 1 d . . . . .
H32 H -0.194434 0.079307 0.025359 0.053 Uiso 1 1 calc R U . . .
C58 C 1.5628(4) 0.3120(3) 0.46256(13) 0.0441(12) Uani 1 1 d . . . . .
H58 H 1.634293 0.347174 0.465402 0.053 Uiso 1 1 calc R U . . .
C59 C 1.4964(5) 0.2870(3) 0.49318(14) 0.0561(15) Uani 1 1 d . . . . .
H59 H 1.522126 0.305574 0.517236 0.067 Uiso 1 1 calc R U . . .
C67 C -0.0359(6) 0.3356(4) 0.09408(16) 0.0600(14) Uani 1 1 d . . . . .
N9 N -0.1126(6) 0.3837(4) 0.08580(18) 0.0915(18) Uani 1 1 d . U . . .
C68 C 0.0516(6) 0.2675(4) 0.1020(2) 0.089(2) Uani 1 1 d . . . . .
H68A H 0.083103 0.271680 0.127806 0.134 Uiso 1 1 calc R U . . .
H68B H 0.123027 0.270485 0.085130 0.134 Uiso 1 1 calc R U . . .
H68C H 0.007395 0.214859 0.098507 0.134 Uiso 1 1 calc R U . . .
N10 N -0.0249(9) 0.2656(6) 0.5091(3) 0.144(3) Uani 1 1 d . U . . .
C69 C 0.0309(11) 0.3251(7) 0.4995(3) 0.126(4) Uani 1 1 d . . . . .
C70 C 0.0892(10) 0.3986(5) 0.4860(3) 0.132(4) Uani 1 1 d . . . . .
H70A H 0.098408 0.438588 0.506313 0.198 Uiso 1 1 calc R U . . .
H70B H 0.036178 0.422445 0.465999 0.198 Uiso 1 1 calc R U . . .
H70C H 0.172797 0.385271 0.476350 0.198 Uiso 1 1 calc R U . . .
P2 P 0.81997(13) 0.49871(9) 0.39558(4) 0.0552(4) Uani 1 1 d . 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
Co1 N2 1.920(3) . ?
Co1 N6 2.021(3) . ?
Co1 N4 2.026(3) . ?
Co1 N5 1.882(3) . ?
Co1 N3 2.121(3) . ?
Co1 N1 2.125(3) . ?
P1 F1 1.603(2) . ?
P1 F6 1.596(2) . ?
P1 F2 1.587(3) . ?
P1 F5 1.591(3) . ?
P1 F4 1.586(3) . ?
P1 F3 1.585(3) . ?
N2 C6 1.354(4) . ?
N2 C10 1.357(4) . ?
N6 C26 1.375(4) . ?
N6 C30 1.348(5) . ?
N4 C20 1.365(5) . ?
N4 C16 1.346(4) . ?
N5 C25 1.353(4) . ?
N5 C21 1.355(4) . ?
N3 C11 1.362(5) . ?
N3 C15 1.343(4) . ?
N7 C45 1.404(5) . ?
N7 C42 1.422(5) . ?
N7 C36 1.434(5) . ?
N1 C5 1.359(4) . ?
N1 C1 1.343(5) . ?
N8 C52 1.400(5) . ?
N8 C61 1.437(5) . ?
N8 C55 1.428(5) . ?
F12 P2 1.600(3) . ?
F7 P2 1.585(4) . ?
C26 C25 1.473(5) . ?
C26 C27 1.377(5) . ?
C6 C5 1.486(5) . ?
C6 C7 1.380(5) . ?
C5 C4 1.381(5) . ?
C25 C24 1.382(5) . ?
C11 C10 1.474(5) . ?
C11 C12 1.382(5) . ?
C23 C22 1.401(5) . ?
C23 C49 1.479(5) . ?
C23 C24 1.406(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(5) . ?
C20 C21 1.472(5) . ?
C20 C19 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.379(5) . ?
C45 C46 1.404(5) . ?
C45 C44 1.394(5) . ?
C49 C54 1.402(5) . ?
C49 C50 1.399(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C10 C9 1.384(5) . ?
F8 P2 1.574(4) . ?
C52 C53 1.406(5) . ?
C52 C51 1.391(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
F11 P2 1.594(4) . ?
C42 C41 1.387(5) . ?
C42 C37 1.391(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9500 . ?
C8 C48 1.474(5) . ?
C8 C7 1.405(5) . ?
C8 C9 1.400(5) . ?
C48 C43 1.399(5) . ?
C48 C47 1.400(5) . ?
C61 C66 1.390(6) . ?
C61 C62 1.384(6) . ?
C7 H7 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.378(5) . ?
C55 C56 1.378(5) . ?
C55 C60 1.386(6) . ?
C9 H9 0.9500 . ?
C43 H43 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C50 C51 1.395(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.390(5) . ?
C47 H47 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C2 C1 1.389(6) . ?
C24 H24 0.9500 . ?
F9 P2 1.593(4) . ?
C51 H51 0.9500 . ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(5) . ?
C35 C34 1.395(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.393(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.388(5) . ?
C29 H29 0.9500 . ?
C14 H14 0.9500 . ?
C36 C33 1.389(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(6) . ?
C39 C38 1.379(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(6) . ?
C40 H40 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.372(6) . ?
C38 H38 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.379(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(6) . ?
C34 H34 0.9500 . ?
C34 C31 1.381(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(7) . ?
F10 P2 1.540(4) . ?
C65 H65 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.389(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(7) . ?
C32 H32 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.379(7) . ?
C59 H59 0.9500 . ?
C67 N9 1.159(8) . ?
C67 C68 1.463(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N10 C69 1.186(12) . ?
C69 C70 1.430(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
N2 Co1 N6 102.03(12) . . ?
N2 Co1 N4 97.04(12) . . ?
N2 Co1 N3 79.40(11) . . ?
N2 Co1 N1 78.57(11) . . ?
N6 Co1 N4 160.92(12) . . ?
N6 Co1 N3 91.63(11) . . ?
N6 Co1 N1 89.61(11) . . ?
N4 Co1 N3 92.55(11) . . ?
N4 Co1 N1 93.51(11) . . ?
N5 Co1 N2 176.94(12) . . ?
N5 Co1 N6 80.13(12) . . ?
N5 Co1 N4 80.84(12) . . ?
N5 Co1 N3 98.45(11) . . ?
N5 Co1 N1 103.70(12) . . ?
N3 Co1 N1 157.70(11) . . ?
F6 P1 F1 179.06(16) . . ?
F2 P1 F1 89.54(14) . . ?
F2 P1 F6 90.33(14) . . ?
F2 P1 F5 89.73(16) . . ?
F5 P1 F1 90.48(14) . . ?
F5 P1 F6 88.58(13) . . ?
F4 P1 F1 90.01(15) . . ?
F4 P1 F6 90.12(15) . . ?
F4 P1 F2 179.39(15) . . ?
F4 P1 F5 90.68(18) . . ?
F3 P1 F1 89.86(15) . . ?
F3 P1 F6 91.07(15) . . ?
F3 P1 F2 89.67(17) . . ?
F3 P1 F5 179.31(18) . . ?
F3 P1 F4 89.92(19) . . ?
C6 N2 Co1 121.0(2) . . ?
C6 N2 C10 119.3(3) . . ?
C10 N2 Co1 119.6(2) . . ?
C26 N6 Co1 114.6(2) . . ?
C30 N6 Co1 127.7(2) . . ?
C30 N6 C26 117.8(3) . . ?
C20 N4 Co1 113.4(2) . . ?
C16 N4 Co1 128.5(2) . . ?
C16 N4 C20 118.1(3) . . ?
C25 N5 Co1 120.4(2) . . ?
C25 N5 C21 120.1(3) . . ?
C21 N5 Co1 119.4(2) . . ?
C11 N3 Co1 112.6(2) . . ?
C15 N3 Co1 129.1(3) . . ?
C15 N3 C11 118.4(3) . . ?
C45 N7 C42 123.1(3) . . ?
C45 N7 C36 118.9(3) . . ?
C42 N7 C36 117.9(3) . . ?
C5 N1 Co1 113.3(2) . . ?
C1 N1 Co1 128.2(3) . . ?
C1 N1 C5 118.4(3) . . ?
C52 N8 C61 118.9(3) . . ?
C52 N8 C55 122.5(3) . . ?
C55 N8 C61 117.8(3) . . ?
N6 C26 C25 112.5(3) . . ?
N6 C26 C27 121.9(3) . . ?
C27 C26 C25 125.5(3) . . ?
N2 C6 C5 112.9(3) . . ?
N2 C6 C7 121.7(3) . . ?
C7 C6 C5 125.4(3) . . ?
N1 C5 C6 113.9(3) . . ?
N1 C5 C4 121.6(3) . . ?
C4 C5 C6 124.5(3) . . ?
N5 C25 C26 112.4(3) . . ?
N5 C25 C24 120.9(3) . . ?
C24 C25 C26 126.6(3) . . ?
N3 C11 C10 114.2(3) . . ?
N3 C11 C12 122.2(3) . . ?
C12 C11 C10 123.7(3) . . ?
C22 C23 C49 121.2(3) . . ?
C22 C23 C24 116.8(3) . . ?
C24 C23 C49 122.0(3) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
N4 C20 C21 113.6(3) . . ?
N4 C20 C19 121.9(3) . . ?
C19 C20 C21 124.5(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C46 C45 N7 121.7(3) . . ?
C44 C45 N7 120.3(3) . . ?
C44 C45 C46 118.0(3) . . ?
C54 C49 C23 120.5(3) . . ?
C50 C49 C23 121.9(3) . . ?
C50 C49 C54 117.6(3) . . ?
N4 C16 H16 118.6 . . ?
N4 C16 C17 122.8(3) . . ?
C17 C16 H16 118.6 . . ?
N2 C10 C11 114.1(3) . . ?
N2 C10 C9 121.2(3) . . ?
C9 C10 C11 124.7(3) . . ?
N8 C52 C53 119.3(3) . . ?
C51 C52 N8 122.6(3) . . ?
C51 C52 C53 118.1(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
N5 C21 C20 112.5(3) . . ?
N5 C21 C22 120.8(3) . . ?
C22 C21 C20 126.7(3) . . ?
C41 C42 N7 121.6(3) . . ?
C41 C42 C37 118.9(3) . . ?
C37 C42 N7 119.5(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C7 C8 C48 123.0(3) . . ?
C9 C8 C48 120.0(3) . . ?
C9 C8 C7 116.9(3) . . ?
C43 C48 C8 120.4(3) . . ?
C43 C48 C47 117.7(3) . . ?
C47 C48 C8 121.7(3) . . ?
C66 C61 N8 119.5(3) . . ?
C62 C61 N8 120.1(3) . . ?
C62 C61 C66 120.5(4) . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C45 C44 H44 119.3 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C56 C55 N8 120.9(3) . . ?
C56 C55 C60 119.0(4) . . ?
C60 C55 N8 120.0(4) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C48 C43 H43 119.4 . . ?
C44 C43 C48 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
N6 C30 H30 118.4 . . ?
N6 C30 C29 123.3(3) . . ?
C29 C30 H30 118.4 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(3) . . ?
C19 C18 H18 120.4 . . ?
C51 C50 C49 120.8(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N3 C15 H15 118.9 . . ?
N3 C15 C14 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
C46 C47 C48 121.2(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.5(4) . . ?
C1 C2 H2 120.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C61 C66 H66 120.5 . . ?
C61 C66 C65 118.9(4) . . ?
C65 C66 H66 120.5 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C15 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C35 C36 N7 119.7(3) . . ?
C35 C36 C33 119.6(4) . . ?
C33 C36 N7 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C42 C37 H37 119.7 . . ?
C38 C37 C42 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.6(4) . . ?
C63 C62 H62 120.2 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H40 119.9 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.2 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.5(4) . . ?
C64 C63 H63 119.7 . . ?
C36 C33 H33 119.9 . . ?
C32 C33 C36 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 H34 120.0 . . ?
C31 C34 C35 119.9(4) . . ?
C31 C34 H34 120.0 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(4) . . ?
C65 C64 H64 120.2 . . ?
C66 C65 H65 119.6 . . ?
C64 C65 C66 120.8(4) . . ?
C64 C65 H65 119.6 . . ?
C55 C60 H60 120.0 . . ?
C55 C60 C59 119.9(4) . . ?
C59 C60 H60 120.0 . . ?
C34 C31 H31 119.9 . . ?
C34 C31 C32 120.1(4) . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.1(4) . . ?
C59 C58 H58 120.5 . . ?
C60 C59 H59 119.6 . . ?
C58 C59 C60 120.9(4) . . ?
C58 C59 H59 119.6 . . ?
N9 C67 C68 173.1(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N10 C69 C70 175.2(13) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
F7 P2 F12 90.11(19) . . ?
F7 P2 F11 89.4(2) . . ?
F7 P2 F9 89.9(2) . . ?
F8 P2 F12 91.47(19) . . ?
F8 P2 F7 90.2(2) . . ?
F8 P2 F11 178.2(2) . . ?
F8 P2 F9 89.7(2) . . ?
F11 P2 F12 86.74(19) . . ?
F9 P2 F12 178.8(2) . . ?
F9 P2 F11 92.07(19) . . ?
F10 P2 F12 87.7(2) . . ?
F10 P2 F7 177.8(3) . . ?
F10 P2 F8 90.0(3) . . ?
F10 P2 F11 90.3(3) . . ?
F10 P2 F9 92.3(3) . . ?

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 N2 C6 C5 6.8(4) . . . . ?
Co1 N2 C6 C7 -174.9(3) . . . . ?
Co1 N2 C10 C11 -5.4(4) . . . . ?
Co1 N2 C10 C9 176.1(3) . . . . ?
Co1 N6 C26 C25 1.7(4) . . . . ?
Co1 N6 C26 C27 -179.5(3) . . . . ?
Co1 N6 C30 C29 -178.8(3) . . . . ?
Co1 N4 C20 C21 2.8(4) . . . . ?
Co1 N4 C20 C19 -179.1(3) . . . . ?
Co1 N4 C16 C17 178.6(3) . . . . ?
Co1 N5 C25 C26 1.5(4) . . . . ?
Co1 N5 C25 C24 -176.0(3) . . . . ?
Co1 N5 C21 C20 -3.8(4) . . . . ?
Co1 N5 C21 C22 176.3(3) . . . . ?
Co1 N3 C11 C10 -0.5(4) . . . . ?
Co1 N3 C11 C12 178.7(3) . . . . ?
Co1 N3 C15 C14 -179.2(3) . . . . ?
Co1 N1 C5 C6 2.7(3) . . . . ?
Co1 N1 C5 C4 -176.2(3) . . . . ?
Co1 N1 C1 C2 177.3(3) . . . . ?
N2 C6 C5 N1 -5.9(4) . . . . ?
N2 C6 C5 C4 173.0(3) . . . . ?
N2 C6 C7 C8 -0.7(5) . . . . ?
N2 C10 C9 C8 -1.5(5) . . . . ?
N6 Co1 N5 C25 -0.4(3) . . . . ?
N6 Co1 N5 C21 -177.2(3) . . . . ?
N6 C26 C25 N5 -2.0(4) . . . . ?
N6 C26 C25 C24 175.3(3) . . . . ?
N6 C26 C27 C28 -1.7(5) . . . . ?
N6 C30 C29 C28 -1.8(6) . . . . ?
N4 Co1 N5 C25 -179.0(3) . . . . ?
N4 Co1 N5 C21 4.2(2) . . . . ?
N4 C20 C21 N5 0.3(4) . . . . ?
N4 C20 C21 C22 -179.8(3) . . . . ?
N4 C20 C19 C18 0.0(5) . . . . ?
N4 C16 C17 C18 1.0(5) . . . . ?
N5 C25 C24 C23 0.1(5) . . . . ?
N3 Co1 N5 C25 89.8(3) . . . . ?
N3 Co1 N5 C21 -87.0(3) . . . . ?
N3 C11 C10 N2 3.6(4) . . . . ?
N3 C11 C10 C9 -177.9(3) . . . . ?
N3 C11 C12 C13 0.7(5) . . . . ?
N3 C15 C14 C13 0.5(6) . . . . ?
N7 C45 C46 C47 -175.6(3) . . . . ?
N7 C45 C44 C43 175.0(3) . . . . ?
N7 C42 C41 C40 -177.4(3) . . . . ?
N7 C42 C37 C38 176.7(3) . . . . ?
N7 C36 C33 C32 177.0(4) . . . . ?
N1 Co1 N5 C25 -87.6(3) . . . . ?
N1 Co1 N5 C21 95.6(3) . . . . ?
N1 C5 C4 C3 -1.5(5) . . . . ?
N8 C52 C53 C54 175.5(3) . . . . ?
N8 C52 C51 C50 -175.4(4) . . . . ?
N8 C61 C66 C65 -178.4(4) . . . . ?
N8 C61 C62 C63 178.5(4) . . . . ?
N8 C55 C56 C57 -175.9(3) . . . . ?
N8 C55 C60 C59 176.2(4) . . . . ?
C26 N6 C30 C29 1.9(5) . . . . ?
C26 C25 C24 C23 -177.0(3) . . . . ?
C26 C27 C28 C29 1.7(5) . . . . ?
C6 N2 C10 C11 179.2(3) . . . . ?
C6 N2 C10 C9 0.7(5) . . . . ?
C6 C5 C4 C3 179.8(3) . . . . ?
C5 N1 C1 C2 2.1(5) . . . . ?
C5 C6 C7 C8 177.4(3) . . . . ?
C5 C4 C3 C2 1.5(5) . . . . ?
C25 N5 C21 C20 179.4(3) . . . . ?
C25 N5 C21 C22 -0.4(5) . . . . ?
C25 C26 C27 C28 176.9(3) . . . . ?
C11 N3 C15 C14 -0.1(5) . . . . ?
C11 C10 C9 C8 -179.9(3) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C23 C22 C21 N5 -0.7(5) . . . . ?
C23 C22 C21 C20 179.5(3) . . . . ?
C23 C49 C54 C53 -176.3(3) . . . . ?
C23 C49 C50 C51 176.5(3) . . . . ?
C20 N4 C16 C17 -1.3(5) . . . . ?
C22 C23 C49 C54 28.8(5) . . . . ?
C22 C23 C49 C50 -150.5(4) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C45 N7 C42 C41 -49.8(5) . . . . ?
C45 N7 C42 C37 131.9(4) . . . . ?
C45 N7 C36 C35 121.7(4) . . . . ?
C45 N7 C36 C33 -58.0(5) . . . . ?
C45 C46 C47 C48 -0.6(6) . . . . ?
C45 C44 C43 C48 1.6(6) . . . . ?
C49 C23 C22 C21 -178.3(3) . . . . ?
C49 C23 C24 C25 178.6(3) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C16 N4 C20 C21 -177.2(3) . . . . ?
C16 N4 C20 C19 0.8(5) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C10 N2 C6 C5 -177.9(3) . . . . ?
C10 N2 C6 C7 0.5(5) . . . . ?
C10 C11 C12 C13 179.9(3) . . . . ?
C52 N8 C61 C66 123.2(4) . . . . ?
C52 N8 C61 C62 -56.8(5) . . . . ?
C52 N8 C55 C56 -55.3(5) . . . . ?
C52 N8 C55 C60 127.5(4) . . . . ?
C52 C53 C54 C49 0.3(6) . . . . ?
C46 C45 C44 C43 -3.6(5) . . . . ?
C27 C26 C25 N5 179.2(3) . . . . ?
C27 C26 C25 C24 -3.5(6) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C21 N5 C25 C26 178.2(3) . . . . ?
C21 N5 C25 C24 0.7(5) . . . . ?
C21 C20 C19 C18 177.8(3) . . . . ?
C42 N7 C45 C46 -18.9(5) . . . . ?
C42 N7 C45 C44 162.6(3) . . . . ?
C42 N7 C36 C35 -57.7(5) . . . . ?
C42 N7 C36 C33 122.6(4) . . . . ?
C42 C41 C40 C39 0.3(6) . . . . ?
C42 C37 C38 C39 1.2(6) . . . . ?
C53 C52 C51 C50 3.9(6) . . . . ?
C54 C49 C50 C51 -2.9(6) . . . . ?
C8 C48 C43 C44 -174.5(3) . . . . ?
C8 C48 C47 C46 173.9(3) . . . . ?
C48 C8 C7 C6 -177.0(3) . . . . ?
C48 C8 C9 C10 178.2(3) . . . . ?
C61 N8 C52 C53 -28.1(5) . . . . ?
C61 N8 C52 C51 151.1(4) . . . . ?
C61 N8 C55 C56 134.4(4) . . . . ?
C61 N8 C55 C60 -42.7(5) . . . . ?
C61 C66 C65 C64 -0.3(7) . . . . ?
C61 C62 C63 C64 0.2(6) . . . . ?
C7 C6 C5 N1 175.9(3) . . . . ?
C7 C6 C5 C4 -5.3(5) . . . . ?
C7 C8 C48 C43 -153.2(4) . . . . ?
C7 C8 C48 C47 31.6(5) . . . . ?
C7 C8 C9 C10 1.2(5) . . . . ?
C44 C45 C46 C47 3.0(5) . . . . ?
C55 N8 C52 C53 161.8(3) . . . . ?
C55 N8 C52 C51 -19.0(6) . . . . ?
C55 N8 C61 C66 -66.2(5) . . . . ?
C55 N8 C61 C62 113.8(4) . . . . ?
C55 C56 C57 C58 -0.7(6) . . . . ?
C55 C60 C59 C58 0.2(8) . . . . ?
C9 C8 C48 C43 30.1(5) . . . . ?
C9 C8 C48 C47 -145.1(4) . . . . ?
C9 C8 C7 C6 -0.1(5) . . . . ?
C43 C48 C47 C46 -1.4(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C30 N6 C26 C25 -178.8(3) . . . . ?
C30 N6 C26 C27 -0.1(5) . . . . ?
C50 C49 C54 C53 3.0(5) . . . . ?
C12 C11 C10 N2 -175.7(3) . . . . ?
C12 C11 C10 C9 2.8(6) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C19 C20 C21 N5 -177.6(3) . . . . ?
C19 C20 C21 C22 2.2(6) . . . . ?
C15 N3 C11 C10 -179.8(3) . . . . ?
C15 N3 C11 C12 -0.5(5) . . . . ?
C47 C48 C43 C44 0.9(6) . . . . ?
C24 C23 C22 C21 1.4(5) . . . . ?
C24 C23 C49 C54 -150.9(4) . . . . ?
C24 C23 C49 C50 29.8(5) . . . . ?
C51 C52 C53 C54 -3.7(5) . . . . ?
C3 C2 C1 N1 -2.1(5) . . . . ?
C1 N1 C5 C6 178.5(3) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C35 C36 C33 C32 -2.7(6) . . . . ?
C35 C34 C31 C32 -1.7(7) . . . . ?
C66 C61 C62 C63 -1.5(6) . . . . ?
C41 C42 C37 C38 -1.7(5) . . . . ?
C36 N7 C45 C46 161.8(3) . . . . ?
C36 N7 C45 C44 -16.7(5) . . . . ?
C36 N7 C42 C41 129.5(4) . . . . ?
C36 N7 C42 C37 -48.8(5) . . . . ?
C36 C35 C34 C31 0.2(6) . . . . ?
C36 C33 C32 C31 1.2(7) . . . . ?
C56 C55 C60 C59 -1.1(7) . . . . ?
C56 C57 C58 C59 -0.2(7) . . . . ?
C37 C42 C41 C40 0.9(5) . . . . ?
C62 C61 C66 C65 1.5(6) . . . . ?
C62 C63 C64 C65 1.0(7) . . . . ?
C40 C39 C38 C37 0.1(6) . . . . ?
C57 C58 C59 C60 0.5(8) . . . . ?
C38 C39 C40 C41 -0.8(6) . . . . ?
C63 C64 C65 C66 -1.0(7) . . . . ?
C34 C35 C36 N7 -177.7(3) . . . . ?
C34 C35 C36 C33 2.0(6) . . . . ?
C34 C31 C32 C33 1.1(7) . . . . ?
C60 C55 C56 C57 1.3(6) . . . . ?

_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_2_pf6_100k
_database_code_depnum_ccdc_archive 'CCDC 2332744'
loop_
_audit_author_name
_audit_author_address
'manabu nakaya'
;Josai University
Japan
;
_audit_update_record             
;
2024-05-05 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;

_vrf_PLAT220_2_pf6_100k          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE:This is because of the poor crystallinity.
;
_vrf_PLAT341_2_pf6_100k          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01873 Ang.  
RESPONSE:This is because of the poor crystallinity.
;

_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C46 H40 Co N8), 4(F6 P)'
_chemical_formula_sum            'C92 H80 Co2 F24 N16 P4'
_chemical_formula_weight         2107.46
_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      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                   15.346(2)
_cell_length_b                   16.020(2)
_cell_length_c                   18.525(3)
_cell_angle_alpha                75.417(5)
_cell_angle_beta                 89.684(5)
_cell_angle_gamma                88.213(6)
_cell_volume                     4405.6(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1227 before and 0.0871 after correction.
The Ratio of minimum to maximum transmission is 0.7753.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0290
-1.00 -1.00 0.00 0.1020
-1.00 1.00 1.00 0.1140
-1.00 0.00 1.00 0.0390
0.00 1.00 -1.00 0.1040
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0140
0.00 -1.00 -1.00 0.0790
1.00 0.00 1.00 0.0380
1.00 1.00 0.00 0.0960
1.00 -1.00 -1.00 0.0620
1.00 0.00 -1.00 0.0500
1.00 1.00 -1.00 0.0770
1.00 1.00 1.00 0.0900

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39765
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11557
_reflns_number_total             16645
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker APEX4'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         16645
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.1285
_refine_ls_restrained_S_all      1.064
_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)+110.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2858
_refine_ls_wR_factor_ref         0.3185
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.764(4)
 0.236(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(N17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C97) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C55) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C65) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C68) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: C62(0.4) N15(0.6) C64(0.6) H64(0.6) C63(0.6) H63(0.6) C65(0.6)
 C67(0.6) H67(0.6) C66(0.6) H66(0.6) C69(0.6) H69A(0.6) H69B(0.6) H69C(0.6)
 C68(0.6) H68A(0.6) H68B(0.6) H68C(0.6) C93(0.4) H93(0.4) C94(0.6) N17(0.4)
 C95(0.4) C96(0.4) H96A(0.4) H96B(0.4) H96C(0.4) C97(0.4) H97A(0.4) H97B(0.4)
 H97C(0.4) C98(0.4) H98(0.4) C99(0.4) H99(0.4) C100(0.4) H100(0.4)
5.a Me refined with riding coordinates:
 C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C)
5.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C78(H78), C71(H71), C4(H4), C9(H9), C40(H40), C61(H61), C1(H1),
 C37(H37), C72(H72), C35(H35), C70(H70), C30(H30), C7(H7), C32(H32), C44(H44),
 C76(H76), C73(H73), C43(H43), C41(H41), C2(H2), C86(H86), C15(H15), C36(H36),
 C87(H87), C55(H55), C60(H60), C17(H17), C27(H27), C53(H53), C90(H90), C20(H20),
  C84(H84), C14(H14), C21(H21), C58(H58), C3(H3), C24(H24), C18(H18), C12(H12),
 C47(H47), C50(H50), C13(H13), C89(H89), C59(H59), C81(H81), C82(H82), C26(H26),
  C83(H83), C25(H25), C48(H48), C49(H49), C64(H64), C63(H63), C67(H67),
 C66(H66), C93(H93), C98(H98), C99(H99), C100(H100)
5.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C91(H91A,H91B,H91C), C23(H23A,H23B,H23C), C92(H92A,H92B,
 H92C), C46(H46A,H46B,H46C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.37288(12) 0.76225(12) 0.23464(9) 0.0288(4) Uani 1 1 d . . . . .
Co1 Co 0.13144(14) 1.26632(11) 0.23087(9) 0.0298(4) Uani 1 1 d . . . . .
P2 P 0.2753(2) 0.4468(2) 0.45436(18) 0.0267(7) Uani 1 1 d . . . . .
P4 P 0.6182(3) 0.7306(3) -0.00463(17) 0.0350(9) Uani 1 1 d . . . . .
P3 P 0.1191(3) 0.7769(2) 0.00497(17) 0.0313(8) Uani 1 1 d . . . . .
P1 P 0.2100(4) 0.9400(3) 0.4574(2) 0.0565(14) Uani 1 1 d . . . . .
F18 F 0.6820(6) 0.7868(6) -0.0650(4) 0.041(2) Uani 1 1 d . . . . .
F7 F 0.3165(6) 0.3532(5) 0.4969(4) 0.0371(19) Uani 1 1 d . . . . .
F20 F 0.1826(6) 0.7157(5) 0.0665(4) 0.041(2) Uani 1 1 d . . . . .
F8 F 0.2886(6) 0.4232(5) 0.3770(4) 0.0364(19) Uani 1 1 d . . . . .
F24 F 0.0574(6) 0.8362(5) -0.0564(4) 0.044(2) Uani 1 1 d . . . . .
F11 F 0.2625(6) 0.4708(5) 0.5327(4) 0.0377(19) Uani 1 1 d . . . . .
F19 F 0.0464(6) 0.7739(7) 0.0670(4) 0.048(2) Uani 1 1 d . . . . .
F21 F 0.1589(6) 0.8599(5) 0.0234(4) 0.044(2) Uani 1 1 d . . . . .
F22 F 0.1933(6) 0.7770(6) -0.0566(4) 0.045(2) Uani 1 1 d . . . . .
F16 F 0.5805(6) 0.8173(6) 0.0148(4) 0.042(2) Uani 1 1 d . . . . .
F23 F 0.0836(6) 0.6926(5) -0.0133(4) 0.042(2) Uani 1 1 d . . . . .
F14 F 0.6920(6) 0.7219(6) 0.0582(4) 0.049(2) Uani 1 1 d . . . . .
F12 F 0.1805(5) 0.4084(6) 0.4616(4) 0.0362(19) Uani 1 1 d . . . . .
F17 F 0.5473(6) 0.7394(7) -0.0679(4) 0.049(2) Uani 1 1 d . . . . .
F15 F 0.5550(6) 0.6734(6) 0.0547(5) 0.048(2) Uani 1 1 d . . . . .
F9 F 0.2358(6) 0.5393(5) 0.4128(4) 0.043(2) Uani 1 1 d . . . . .
F13 F 0.6590(8) 0.6446(6) -0.0246(4) 0.059(3) Uani 1 1 d . . . . .
F6 F 0.1743(8) 0.8481(6) 0.4971(5) 0.066(3) Uani 1 1 d . . . . .
F10 F 0.3715(5) 0.4849(6) 0.4479(5) 0.044(2) Uani 1 1 d . . . . .
F2 F 0.2050(9) 0.9183(6) 0.3798(5) 0.068(3) Uani 1 1 d . . . . .
F3 F 0.2445(9) 1.0316(6) 0.4173(5) 0.076(4) Uani 1 1 d . . . . .
F1 F 0.3099(8) 0.9014(8) 0.4649(6) 0.078(4) Uani 1 1 d . . . . .
N12 N 0.2347(7) 0.7663(7) 0.2615(5) 0.025(2) Uani 1 1 d . . . . .
N13 N 0.3755(6) 0.7144(7) 0.3428(5) 0.024(2) Uani 1 1 d . . . . .
N11 N 0.3623(7) 0.6556(7) 0.2012(5) 0.025(2) Uani 1 1 d . . . . .
F5 F 0.2231(7) 0.9601(8) 0.5360(5) 0.069(3) Uani 1 1 d . . . . .
F4 F 0.1127(8) 0.9805(7) 0.4533(7) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.1270(7) 1.3116(6) 0.1277(5) 0.023(2) Uani 1 1 d . U . . .
N6 N 0.2678(8) 1.2686(7) 0.2568(6) 0.031(3) Uani 1 1 d . . . . .
N14 N 0.5112(7) 0.7254(7) 0.2568(5) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.1462(8) 1.1580(7) 0.1989(6) 0.033(3) Uani 1 1 d . . . . .
N5 N 0.1343(7) 1.2228(7) 0.3383(6) 0.025(2) Uani 1 1 d . U . . .
N10 N 0.3755(7) 0.8110(7) 0.1317(6) 0.027(2) Uani 1 1 d . . . . .
N1 N 0.1171(8) 1.3898(7) 0.2282(5) 0.030(3) Uani 1 1 d . . . . .
N8 N 0.1282(9) 1.0985(7) 0.8116(5) 0.035(3) Uani 1 1 d . . . . .
N4 N -0.0028(9) 1.2362(7) 0.2526(6) 0.035(3) Uani 1 1 d . . . . .
N9 N 0.3817(8) 0.8847(8) 0.2357(6) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.1160(9) 1.3964(8) 0.1000(7) 0.027(3) Uani 1 1 d . . . . .
C34 C 0.2833(9) 1.2459(9) 0.3321(6) 0.028(3) Uani 1 1 d . . . . .
N7 N 0.1047(9) 1.5058(8) -0.3428(6) 0.038(3) Uani 1 1 d . . . . .
C75 C 0.2994(8) 0.7193(8) 0.3812(7) 0.024(3) Uani 1 1 d . . . . .
C38 C 0.3382(10) 1.2876(7) 0.2115(7) 0.031(3) Uani 1 1 d . . . . .
H38 H 0.328231 1.303669 0.159154 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1403(9) 1.1675(8) 0.1236(6) 0.027(3) Uani 1 1 d . . . . .
C74 C 0.2206(9) 0.7435(8) 0.3360(7) 0.029(3) Uani 1 1 d . . . . .
C57 C 0.3645(8) 0.6689(10) 0.1252(7) 0.031(3) Uani 1 1 d . . . . .
C78 C 0.4540(8) 0.6666(9) 0.4564(7) 0.026(3) Uani 1 1 d . . . . .
H78 H 0.507390 0.646021 0.481169 0.031 Uiso 1 1 calc R U . . .
C71 C 0.0796(9) 0.7857(8) 0.2409(7) 0.027(3) Uani 1 1 d . . . . .
H71 H 0.032034 0.802054 0.207169 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1289(9) 1.2574(7) 0.0832(6) 0.026(3) Uani 1 1 d . . . . .
N16 N 0.3743(10) 0.5960(9) 0.8139(6) 0.047(3) Uani 1 1 d . . . . .
C33 C 0.2045(9) 1.2263(8) 0.3766(7) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.1101(9) 1.5334(7) 0.1447(7) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.106554 1.569470 0.095406 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1251(8) 1.2890(7) 0.0067(6) 0.023(3) Uani 1 1 d . U . . .
H9 H 0.129196 1.250028 -0.024389 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1746(9) 1.2080(8) 0.6138(7) 0.030(3) Uani 1 1 d . . . . .
H40 H 0.208681 1.253812 0.586490 0.035 Uiso 1 1 calc R U . . .
C79 C 0.4497(9) 0.6881(8) 0.3784(7) 0.027(3) Uani 1 1 d . . . . .
C52 C 0.3825(8) 0.8968(9) 0.1059(7) 0.031(3) Uani 1 1 d . . . . .
C61 C 0.3497(11) 0.5749(9) 0.2433(7) 0.038(4) Uani 1 1 d . . . . .
H61 H 0.344400 0.565589 0.295835 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1137(8) 1.4448(8) 0.1565(6) 0.024(3) Uani 1 1 d . . . . .
C1 C 0.1196(9) 1.4282(8) 0.2848(6) 0.027(3) Uani 1 1 d . . . . .
H1 H 0.123564 1.392063 0.334039 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4224(10) 1.2852(10) 0.2358(7) 0.037(3) Uani 1 1 d . . . . .
H37 H 0.469222 1.297968 0.201415 0.045 Uiso 1 1 calc R U . . .
C85 C 0.3801(8) 0.6541(9) 0.5808(7) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.1151(8) 1.3778(7) -0.0258(7) 0.022(2) Uani 1 1 d . . . . .
C56 C 0.3730(8) 0.7610(10) 0.0852(6) 0.031(3) Uani 1 1 d . . . . .
C72 C 0.0668(9) 0.7593(8) 0.3184(7) 0.029(3) Uani 1 1 d . . . . .
H72 H 0.009379 0.755980 0.338112 0.034 Uiso 1 1 calc R U . . .
C35 C 0.3676(11) 1.2430(9) 0.3601(7) 0.039(4) Uani 1 1 d . . . . .
H35 H 0.376897 1.226707 0.412527 0.047 Uiso 1 1 calc R U . . .
C70 C 0.1638(8) 0.7866(8) 0.2167(7) 0.028(3) Uani 1 1 d . . . . .
H70 H 0.173336 0.802754 0.164348 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1274(10) 1.1817(8) 0.4939(6) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.0600(9) 1.1972(9) 0.3744(7) 0.031(3) Uani 1 1 d . . . . .
C30 C 0.0547(10) 1.1755(9) 0.4522(7) 0.031(3) Uani 1 1 d . . . . .
H30 H 0.001434 1.156514 0.476212 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1100(9) 1.4304(8) 0.0229(7) 0.027(3) Uani 1 1 d . . . . .
H7 H 0.102401 1.491032 0.003545 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3856(9) 0.9406(10) 0.1659(7) 0.033(3) Uani 1 1 d . . . . .
C32 C 0.2034(9) 1.2061(8) 0.4555(6) 0.027(3) Uani 1 1 d . . . . .
H32 H 0.255404 1.209381 0.482131 0.032 Uiso 1 1 calc R U . . .
C44 C 0.0775(10) 1.0941(9) 0.6172(7) 0.036(3) Uani 1 1 d . . . . .
H44 H 0.042300 1.062096 0.592454 0.043 Uiso 1 1 calc R U . . .
C76 C 0.3016(8) 0.7008(9) 0.4589(7) 0.029(3) Uani 1 1 d . . . . .
H76 H 0.249537 0.705635 0.485757 0.035 Uiso 1 1 calc R U . . .
C73 C 0.1365(9) 0.7386(9) 0.3651(7) 0.029(3) Uani 1 1 d . . . . .
H73 H 0.127902 0.720914 0.417482 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1076(9) 1.4757(7) -0.2660(6) 0.024(3) Uani 1 1 d . . . . .
C43 C 0.0811(10) 1.0731(9) 0.6947(7) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.049477 1.025194 0.721717 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1125(8) 1.4128(8) -0.1082(6) 0.022(3) Uani 1 1 d . . . . .
C41 C 0.1742(10) 1.1876(10) 0.6914(7) 0.036(3) Uani 1 1 d . . . . .
H41 H 0.206232 1.221964 0.716157 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1167(10) 1.5162(9) 0.2767(7) 0.034(3) Uani 1 1 d . . . . .
H2 H 0.118252 1.539599 0.319010 0.041 Uiso 1 1 calc R U . . .
C86 C 0.3280(9) 0.7050(9) 0.6168(7) 0.031(3) Uani 1 1 d . . . . .
H86 H 0.294974 0.753109 0.588374 0.037 Uiso 1 1 calc R U . . .
C54 C 0.3827(9) 0.8819(11) -0.0207(7) 0.041(4) Uani 1 1 d . . . . .
C15 C 0.1532(10) 1.0757(8) 0.2425(7) 0.032(3) Uani 1 1 d . . . . .
H15 H 0.153610 1.067856 0.295068 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1249(10) 1.1611(8) 0.5766(6) 0.030(3) Uani 1 1 d . . . . .
C36 C 0.4376(12) 1.2635(10) 0.3130(7) 0.041(4) Uani 1 1 d . . . . .
H36 H 0.494948 1.262846 0.332244 0.049 Uiso 1 1 calc R U . . .
C80 C 0.5243(9) 0.6818(9) 0.3293(6) 0.030(3) Uani 1 1 d . . . . .
C87 C 0.3250(9) 0.6844(9) 0.6948(7) 0.033(3) Uani 1 1 d . . . . .
H87 H 0.289076 0.718116 0.719321 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3770(8) 0.7951(9) 0.0073(7) 0.029(3) Uani 1 1 d . U . . .
H55 H 0.375813 0.757922 -0.025319 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3445(10) 0.5064(10) 0.2123(7) 0.036(3) Uani 1 1 d . . . . .
H60 H 0.335663 0.450298 0.243254 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1230(10) 1.4983(8) -0.1404(7) 0.031(3) Uani 1 1 d . . . . .
H17 H 0.131014 1.537016 -0.109804 0.037 Uiso 1 1 calc R U . . .
C45 C 0.1901(11) 1.1389(10) 0.8496(7) 0.042(4) Uani 1 1 d . . . . .
H45A H 0.249450 1.120197 0.839929 0.063 Uiso 1 1 calc R U . . .
H45B H 0.178847 1.122261 0.903405 0.063 Uiso 1 1 calc R U . . .
H45C H 0.183909 1.201803 0.831324 0.063 Uiso 1 1 calc R U . . .
C27 C -0.0894(10) 1.1464(10) 0.3491(7) 0.040(4) Uani 1 1 d . . . . .
H27 H -0.094904 1.115523 0.399870 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3877(9) 0.9358(10) 0.0300(7) 0.037(3) Uani 1 1 d . . . . .
H53 H 0.394494 0.996291 0.012331 0.045 Uiso 1 1 calc R U . . .
C90 C 0.4309(9) 0.5878(8) 0.6221(7) 0.029(3) Uani 1 1 d . . . . .
H90 H 0.469005 0.556350 0.597319 0.035 Uiso 1 1 calc R U . . .
C20 C 0.0964(9) 1.3880(10) -0.2312(7) 0.032(3) Uani 1 1 d . . . . .
H20 H 0.088254 1.348678 -0.261159 0.038 Uiso 1 1 calc R U . . .
C77 C 0.3794(8) 0.6754(8) 0.4974(6) 0.023(3) Uani 1 1 d . . . . .
C84 C 0.5754(10) 0.7225(9) 0.2086(7) 0.032(3) Uani 1 1 d . . . . .
H84 H 0.566320 0.752237 0.157822 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1596(10) 1.0045(8) 0.2159(7) 0.035(3) Uani 1 1 d . . . . .
H14 H 0.166707 0.948600 0.248687 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0970(9) 1.3573(9) -0.1534(7) 0.029(3) Uani 1 1 d . . . . .
H21 H 0.086807 1.298218 -0.131365 0.035 Uiso 1 1 calc R U . . .
C58 C 0.3589(11) 0.6003(11) 0.0925(7) 0.046(4) Uani 1 1 d . . . . .
H58 H 0.359982 0.610476 0.039733 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1116(10) 1.5694(9) 0.2054(7) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.109207 1.630279 0.197924 0.039 Uiso 1 1 calc R U . . .
C88 C 0.3750(9) 0.6140(11) 0.7370(7) 0.037(3) Uani 1 1 d . . . . .
C24 C -0.0694(10) 1.2325(10) 0.2052(7) 0.037(4) Uani 1 1 d . . . . .
H24 H -0.063596 1.263367 0.154506 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1220(10) 1.5297(8) -0.2187(7) 0.031(3) Uani 1 1 d . . . . .
H18 H 0.131408 1.589218 -0.239995 0.037 Uiso 1 1 calc R U . . .
C42 C 0.1285(9) 1.1185(9) 0.7342(7) 0.030(3) Uani 1 1 d . U . . .
C28 C -0.0158(11) 1.1938(8) 0.3260(7) 0.033(3) Uani 1 1 d . . . . .
C12 C 0.1434(10) 1.0969(9) 0.0929(7) 0.033(3) Uani 1 1 d . . . . .
H12 H 0.137029 1.104903 0.040568 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3818(10) 0.9212(9) 0.2945(8) 0.039(3) Uani 1 1 d . . . . .
H47 H 0.380140 0.884415 0.343472 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3902(9) 1.0276(10) 0.1561(9) 0.044(4) Uani 1 1 d . . . . .
H50 H 0.394006 1.064256 0.107152 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1556(11) 1.0156(8) 0.1384(7) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.161265 0.967216 0.117693 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3098(14) 0.6415(12) 0.8509(8) 0.057(5) Uani 1 1 d . . . . .
H91A H 0.324532 0.702343 0.841724 0.086 Uiso 1 1 calc R U . . .
H91B H 0.310450 0.614993 0.904735 0.086 Uiso 1 1 calc R U . . .
H91C H 0.251524 0.637293 0.830955 0.086 Uiso 1 1 calc R U . . .
C89 C 0.4280(10) 0.5652(9) 0.6996(7) 0.036(3) Uani 1 1 d . . . . .
H89 H 0.461631 0.517059 0.727126 0.043 Uiso 1 1 calc R U . . .
C59 C 0.3519(11) 0.5185(11) 0.1359(8) 0.046(4) Uani 1 1 d . . . . .
H59 H 0.352138 0.470761 0.114153 0.055 Uiso 1 1 calc R U . . .
C81 C 0.5998(9) 0.6371(9) 0.3535(7) 0.031(3) Uani 1 1 d . . . . .
H81 H 0.607583 0.610013 0.404993 0.038 Uiso 1 1 calc R U . . .
C82 C 0.6652(9) 0.6311(10) 0.3033(7) 0.034(3) Uani 1 1 d . . . . .
H82 H 0.715944 0.595883 0.318898 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0799(10) 1.4467(11) -0.3876(7) 0.042(4) Uani 1 1 d . . . . .
H23A H 0.118286 1.395032 -0.375242 0.063 Uiso 1 1 calc R U . . .
H23B H 0.085580 1.475472 -0.440656 0.063 Uiso 1 1 calc R U . . .
H23C H 0.019381 1.430187 -0.376725 0.063 Uiso 1 1 calc R U . . .
C26 C -0.1543(11) 1.1437(10) 0.2993(8) 0.041(4) Uani 1 1 d . . . . .
H26 H -0.205418 1.112345 0.315236 0.049 Uiso 1 1 calc R U . . .
C62 C 0.3806(16) 0.9340(16) -0.0995(12) 0.002(5) Uani 0.4 1 d . U P A 2
N15 N 0.3984(13) 1.0014(14) -0.3409(11) 0.035(4) Uani 0.6 1 d . U P A 1
C83 C 0.6548(9) 0.6788(11) 0.2280(7) 0.040(4) Uani 1 1 d . . . . .
H83 H 0.700060 0.680746 0.192485 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1438(11) 1.1877(11) 0.2250(7) 0.045(4) Uani 1 1 d . . . . .
H25 H -0.187208 1.186742 0.188891 0.053 Uiso 1 1 calc R U . . .
C48 C 0.3841(12) 1.0085(9) 0.2866(10) 0.049(4) Uani 1 1 d . . . . .
H48 H 0.382091 1.031499 0.329157 0.058 Uiso 1 1 calc R U . . .
C49 C 0.3893(12) 1.0622(10) 0.2161(10) 0.054(5) Uani 1 1 d . . . . .
H49 H 0.392300 1.122796 0.209357 0.064 Uiso 1 1 calc R U . . .
C92 C 0.4003(15) 0.5108(11) 0.8574(8) 0.059(5) Uani 1 1 d . . . . .
H92A H 0.364376 0.467795 0.843309 0.089 Uiso 1 1 calc R U . . .
H92B H 0.392355 0.507526 0.910506 0.089 Uiso 1 1 calc R U . . .
H92C H 0.461763 0.499124 0.847735 0.089 Uiso 1 1 calc R U . . .
C46 C 0.0990(14) 1.0152(12) 0.8535(8) 0.057(5) Uani 1 1 d . . . . .
H46A H 0.132493 0.969416 0.838333 0.086 Uiso 1 1 calc R U . . .
H46B H 0.036931 1.010346 0.843629 0.086 Uiso 1 1 calc R U . . .
H46C H 0.107765 1.009540 0.906896 0.086 Uiso 1 1 calc R U . . .
C64 C 0.3799(18) 1.0283(19) -0.2185(15) 0.035(6) Uani 0.6 1 d . U P A 1
H64 H 0.371724 1.088313 -0.240419 0.042 Uiso 0.6 1 calc R U P A 1
C22 C 0.1137(15) 1.5964(10) -0.3762(7) 0.058(5) Uani 1 1 d . . . . .
H22A H 0.067790 1.629308 -0.357446 0.087 Uiso 1 1 calc R U . . .
H22B H 0.108478 1.607475 -0.430535 0.087 Uiso 1 1 calc R U . . .
H22C H 0.170882 1.614280 -0.363456 0.087 Uiso 1 1 calc R U . . .
C63 C 0.3786(18) 0.9953(19) -0.1407(13) 0.034(6) Uani 0.6 1 d . U P A 1
H63 H 0.369690 1.034300 -0.110113 0.040 Uiso 0.6 1 calc R U P A 1
C65 C 0.3939(15) 0.9690(17) -0.2636(13) 0.032(5) Uani 0.6 1 d . U P A 1
C67 C 0.3988(15) 0.8560(15) -0.1540(12) 0.027(5) Uani 0.6 1 d . U P A 1
H67 H 0.401496 0.795171 -0.134589 0.033 Uiso 0.6 1 calc R U P A 1
C66 C 0.4040(15) 0.8868(15) -0.2294(12) 0.030(5) Uani 0.6 1 d . U P A 1
H66 H 0.415412 0.846869 -0.258783 0.036 Uiso 0.6 1 calc R U P A 1
C69 C 0.4162(16) 0.9495(15) -0.3871(13) 0.034(5) Uani 0.6 1 d . U P A 1
H69A H 0.416433 0.984206 -0.438835 0.051 Uiso 0.6 1 calc R U P A 1
H69B H 0.473432 0.920834 -0.374558 0.051 Uiso 0.6 1 calc R U P A 1
H69C H 0.371467 0.905910 -0.381197 0.051 Uiso 0.6 1 calc R U P A 1
C68 C 0.385(2) 1.0923(19) -0.3760(16) 0.050(7) Uani 0.6 1 d . U P A 1
H68A H 0.372909 1.123557 -0.337795 0.074 Uiso 0.6 1 calc R U P A 1
H68B H 0.437975 1.114439 -0.403372 0.074 Uiso 0.6 1 calc R U P A 1
H68C H 0.335942 1.100393 -0.410765 0.074 Uiso 0.6 1 calc R U P A 1
C93 C 0.343(3) 0.933(2) -0.223(2) 0.046(9) Uani 0.4 1 d . U P A 2
H93 H 0.311948 0.905113 -0.254449 0.055 Uiso 0.4 1 calc R U P A 2
C94 C 0.3904(19) 0.9043(19) -0.1054(15) 0.038(6) Uani 0.6 1 d . U P A 1
N17 N 0.381(2) 1.048(2) -0.3298(17) 0.040(7) Uani 0.4 1 d . U P A 2
C95 C 0.383(2) 1.013(2) -0.254(2) 0.024(6) Uani 0.4 1 d . U P A 2
C96 C 0.405(2) 1.139(2) -0.358(2) 0.040(8) Uani 0.4 1 d . U P A 2
H96A H 0.400114 1.155031 -0.412797 0.061 Uiso 0.4 1 calc R U P A 2
H96B H 0.365159 1.175683 -0.337408 0.061 Uiso 0.4 1 calc R U P A 2
H96C H 0.464765 1.145618 -0.343527 0.061 Uiso 0.4 1 calc R U P A 2
C97 C 0.322(3) 1.017(3) -0.375(2) 0.047(9) Uani 0.4 1 d . U P A 2
H97A H 0.329450 1.049323 -0.427579 0.070 Uiso 0.4 1 calc R U P A 2
H97B H 0.334745 0.955654 -0.370890 0.070 Uiso 0.4 1 calc R U P A 2
H97C H 0.262323 1.025294 -0.359611 0.070 Uiso 0.4 1 calc R U P A 2
C98 C 0.408(2) 1.053(2) -0.202(2) 0.032(8) Uani 0.4 1 d . U P A 2
H98 H 0.426935 1.110821 -0.218003 0.038 Uiso 0.4 1 calc R U P A 2
C99 C 0.406(2) 1.017(2) -0.127(2) 0.026(8) Uani 0.4 1 d . U P A 2
H99 H 0.423837 1.048941 -0.093234 0.031 Uiso 0.4 1 calc R U P A 2
C100 C 0.349(3) 0.896(3) -0.147(2) 0.048(9) Uani 0.4 1 d . U P A 2
H100 H 0.328201 0.838997 -0.127977 0.058 Uiso 0.4 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 N12 2.177(10) . ?
Co2 N13 1.958(10) . ?
Co2 N11 1.971(11) . ?
Co2 N14 2.198(11) . ?
Co2 N10 1.871(10) . ?
Co2 N9 1.975(13) . ?
Co1 N2 1.866(10) . ?
Co1 N6 2.153(13) . ?
Co1 N3 1.976(11) . ?
Co1 N5 1.936(10) . ?
Co1 N1 1.971(12) . ?
Co1 N4 2.143(14) . ?
P2 F7 1.618(8) . ?
P2 F8 1.581(8) . ?
P2 F11 1.603(7) . ?
P2 F12 1.589(9) . ?
P2 F9 1.591(8) . ?
P2 F10 1.607(9) . ?
P4 F18 1.598(8) . ?
P4 F16 1.610(9) . ?
P4 F14 1.605(9) . ?
P4 F17 1.581(9) . ?
P4 F15 1.589(9) . ?
P4 F13 1.620(10) . ?
P3 F20 1.613(9) . ?
P3 F24 1.582(8) . ?
P3 F19 1.590(8) . ?
P3 F21 1.593(9) . ?
P3 F22 1.607(9) . ?
P3 F23 1.586(9) . ?
P1 F6 1.584(11) . ?
P1 F2 1.564(9) . ?
P1 F3 1.575(12) . ?
P1 F1 1.629(12) . ?
P1 F5 1.583(10) . ?
P1 F4 1.603(12) . ?
N12 C74 1.355(16) . ?
N12 C70 1.353(16) . ?
N13 C75 1.374(15) . ?
N13 C79 1.321(16) . ?
N11 C57 1.369(15) . ?
N11 C61 1.350(17) . ?
N2 C6 1.331(15) . ?
N2 C10 1.339(15) . ?
N6 C34 1.370(15) . ?
N6 C38 1.360(17) . ?
N14 C80 1.362(15) . ?
N14 C84 1.334(17) . ?
N3 C11 1.369(15) . ?
N3 C15 1.363(15) . ?
N5 C33 1.304(17) . ?
N5 C29 1.340(18) . ?
N10 C52 1.343(17) . ?
N10 C56 1.316(18) . ?
N1 C5 1.396(15) . ?
N1 C1 1.345(16) . ?
N8 C45 1.447(19) . ?
N8 C42 1.389(15) . ?
N8 C46 1.45(2) . ?
N4 C24 1.364(18) . ?
N4 C28 1.376(16) . ?
N9 C51 1.378(16) . ?
N9 C47 1.361(19) . ?
C6 C5 1.450(16) . ?
C6 C7 1.398(17) . ?
C34 C33 1.457(18) . ?
C34 C35 1.39(2) . ?
N7 C19 1.384(15) . ?
N7 C23 1.466(18) . ?
N7 C22 1.439(18) . ?
C75 C74 1.459(18) . ?
C75 C76 1.396(17) . ?
C38 H38 0.9500 . ?
C38 C37 1.37(2) . ?
C11 C10 1.452(16) . ?
C11 C12 1.388(17) . ?
C74 C73 1.393(19) . ?
C57 C56 1.49(2) . ?
C57 C58 1.39(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.400(16) . ?
C78 C77 1.393(16) . ?
C71 H71 0.9500 . ?
C71 C72 1.404(18) . ?
C71 C70 1.366(19) . ?
C10 C9 1.381(16) . ?
N16 C88 1.379(16) . ?
N16 C91 1.48(2) . ?
N16 C92 1.45(2) . ?
C33 C32 1.416(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(17) . ?
C4 C3 1.387(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.402(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(17) . ?
C40 C39 1.387(19) . ?
C79 C80 1.474(18) . ?
C52 C51 1.46(2) . ?
C52 C53 1.392(17) . ?
C61 H61 0.9500 . ?
C61 C60 1.365(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(18) . ?
C37 H37 0.9500 . ?
C37 C36 1.403(18) . ?
C85 C86 1.407(18) . ?
C85 C90 1.366(17) . ?
C85 C77 1.497(16) . ?
C8 C7 1.381(16) . ?
C8 C16 1.488(16) . ?
C56 C55 1.411(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.359(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.38(2) . ?
C70 H70 0.9500 . ?
C31 C30 1.38(2) . ?
C31 C32 1.38(2) . ?
C31 C39 1.485(15) . ?
C29 C30 1.398(17) . ?
C29 C28 1.48(2) . ?
C30 H30 0.9500 . ?
C7 H7 0.9500 . ?
C51 C50 1.36(2) . ?
C32 H32 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.390(18) . ?
C44 C39 1.37(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(18) . ?
C73 H73 0.9500 . ?
C19 C20 1.406(18) . ?
C19 C18 1.399(17) . ?
C43 H43 0.9500 . ?
C43 C42 1.38(2) . ?
C16 C17 1.363(17) . ?
C16 C21 1.392(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(18) . ?
C86 H86 0.9500 . ?
C86 C87 1.399(16) . ?
C54 C55 1.36(2) . ?
C54 C53 1.43(2) . ?
C54 C62 1.49(2) . ?
C54 C94 1.52(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.353(18) . ?
C36 H36 0.9500 . ?
C80 C81 1.359(18) . ?
C87 H87 0.9500 . ?
C87 C88 1.41(2) . ?
C55 H55 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.385(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(17) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.39(2) . ?
C27 C26 1.37(2) . ?
C53 H53 0.9500 . ?
C90 H90 0.9500 . ?
C90 C89 1.389(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(17) . ?
C84 H84 0.9500 . ?
C84 C83 1.39(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.402(18) . ?
C21 H21 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.36(2) . ?
C3 H3 0.9500 . ?
C88 C89 1.41(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.369(18) . ?
C47 H47 0.9500 . ?
C47 C48 1.37(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.36(2) . ?
C13 H13 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C89 H89 0.9500 . ?
C59 H59 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.382(18) . ?
C82 H82 0.9500 . ?
C82 C83 1.419(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.39(2) . ?
C62 C99 1.36(4) . ?
C62 C100 1.29(5) . ?
N15 C65 1.40(3) . ?
N15 C69 1.36(3) . ?
N15 C68 1.45(3) . ?
C83 H83 0.9500 . ?
C25 H25 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.37(2) . ?
C49 H49 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.40(3) . ?
C64 C65 1.42(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C94 1.45(4) . ?
C65 C66 1.31(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.36(3) . ?
C67 C94 1.33(4) . ?
C66 H66 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C93 H93 0.9500 . ?
C93 C95 1.42(5) . ?
C93 C100 1.40(5) . ?
N17 C95 1.38(4) . ?
N17 C96 1.47(5) . ?
N17 C97 1.42(5) . ?
C95 C98 1.36(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 0.9500 . ?
C98 C99 1.36(5) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Co2 N14 155.5(4) . . ?
N13 Co2 N12 78.8(4) . . ?
N13 Co2 N11 100.2(4) . . ?
N13 Co2 N14 77.2(4) . . ?
N13 Co2 N9 97.0(5) . . ?
N11 Co2 N12 92.4(4) . . ?
N11 Co2 N14 87.2(4) . . ?
N11 Co2 N9 162.8(4) . . ?
N10 Co2 N12 103.4(4) . . ?
N10 Co2 N13 177.1(5) . . ?
N10 Co2 N11 81.6(4) . . ?
N10 Co2 N14 100.7(4) . . ?
N10 Co2 N9 81.2(5) . . ?
N9 Co2 N12 90.5(5) . . ?
N9 Co2 N14 97.1(5) . . ?
N2 Co1 N6 103.5(4) . . ?
N2 Co1 N3 80.8(4) . . ?
N2 Co1 N5 178.1(4) . . ?
N2 Co1 N1 81.0(4) . . ?
N2 Co1 N4 100.0(4) . . ?
N3 Co1 N6 92.8(5) . . ?
N3 Co1 N4 88.1(5) . . ?
N5 Co1 N6 77.0(4) . . ?
N5 Co1 N3 101.0(4) . . ?
N5 Co1 N1 97.3(4) . . ?
N5 Co1 N4 79.5(4) . . ?
N1 Co1 N6 90.6(4) . . ?
N1 Co1 N3 161.7(4) . . ?
N1 Co1 N4 95.9(5) . . ?
N4 Co1 N6 156.3(4) . . ?
F8 P2 F7 89.7(4) . . ?
F8 P2 F11 179.6(5) . . ?
F8 P2 F12 90.5(4) . . ?
F8 P2 F9 90.5(4) . . ?
F8 P2 F10 89.8(5) . . ?
F11 P2 F7 90.2(4) . . ?
F11 P2 F10 89.8(5) . . ?
F12 P2 F7 90.3(5) . . ?
F12 P2 F11 89.9(4) . . ?
F12 P2 F9 90.3(5) . . ?
F12 P2 F10 179.4(5) . . ?
F9 P2 F7 179.3(6) . . ?
F9 P2 F11 89.6(4) . . ?
F9 P2 F10 90.2(5) . . ?
F10 P2 F7 89.1(5) . . ?
F18 P4 F16 89.9(5) . . ?
F18 P4 F14 89.7(5) . . ?
F18 P4 F13 88.7(5) . . ?
F16 P4 F13 178.3(6) . . ?
F14 P4 F16 89.7(5) . . ?
F14 P4 F13 89.3(5) . . ?
F17 P4 F18 89.1(5) . . ?
F17 P4 F16 90.9(5) . . ?
F17 P4 F14 178.7(5) . . ?
F17 P4 F15 90.6(5) . . ?
F17 P4 F13 90.0(6) . . ?
F15 P4 F18 179.0(6) . . ?
F15 P4 F16 91.1(5) . . ?
F15 P4 F14 90.6(5) . . ?
F15 P4 F13 90.3(5) . . ?
F24 P3 F20 179.0(5) . . ?
F24 P3 F19 90.9(5) . . ?
F24 P3 F21 90.7(5) . . ?
F24 P3 F22 90.5(5) . . ?
F24 P3 F23 91.1(5) . . ?
F19 P3 F20 89.9(5) . . ?
F19 P3 F21 90.4(5) . . ?
F19 P3 F22 178.3(6) . . ?
F21 P3 F20 89.9(5) . . ?
F21 P3 F22 90.6(5) . . ?
F22 P3 F20 88.7(5) . . ?
F23 P3 F20 88.3(5) . . ?
F23 P3 F19 91.4(5) . . ?
F23 P3 F21 177.5(6) . . ?
F23 P3 F22 87.6(5) . . ?
F6 P1 F1 91.0(6) . . ?
F6 P1 F4 89.8(7) . . ?
F2 P1 F6 90.5(6) . . ?
F2 P1 F3 89.1(5) . . ?
F2 P1 F1 88.2(7) . . ?
F2 P1 F5 175.4(7) . . ?
F2 P1 F4 94.7(7) . . ?
F3 P1 F6 179.4(8) . . ?
F3 P1 F1 89.5(7) . . ?
F3 P1 F5 90.1(6) . . ?
F3 P1 F4 89.7(7) . . ?
F5 P1 F6 90.3(6) . . ?
F5 P1 F1 87.3(6) . . ?
F5 P1 F4 89.8(6) . . ?
F4 P1 F1 177.0(7) . . ?
C74 N12 Co2 112.0(8) . . ?
C70 N12 Co2 130.8(8) . . ?
C70 N12 C74 117.1(11) . . ?
C75 N13 Co2 117.3(8) . . ?
C79 N13 Co2 121.0(8) . . ?
C79 N13 C75 121.2(10) . . ?
C57 N11 Co2 113.4(9) . . ?
C61 N11 Co2 128.0(8) . . ?
C61 N11 C57 118.5(11) . . ?
C6 N2 Co1 119.6(8) . . ?
C6 N2 C10 121.2(10) . . ?
C10 N2 Co1 119.1(8) . . ?
C34 N6 Co1 112.3(9) . . ?
C38 N6 Co1 130.8(9) . . ?
C38 N6 C34 117.0(12) . . ?
C80 N14 Co2 111.2(9) . . ?
C84 N14 Co2 129.2(9) . . ?
C84 N14 C80 117.7(11) . . ?
C11 N3 Co1 114.7(8) . . ?
C15 N3 Co1 128.2(8) . . ?
C15 N3 C11 116.8(11) . . ?
C33 N5 Co1 121.3(9) . . ?
C33 N5 C29 119.4(11) . . ?
C29 N5 Co1 118.9(8) . . ?
C52 N10 Co2 119.5(9) . . ?
C56 N10 Co2 119.9(9) . . ?
C56 N10 C52 120.6(11) . . ?
C5 N1 Co1 114.5(8) . . ?
C1 N1 Co1 129.0(8) . . ?
C1 N1 C5 116.1(11) . . ?
C42 N8 C45 119.0(12) . . ?
C42 N8 C46 119.9(12) . . ?
C46 N8 C45 115.4(11) . . ?
C24 N4 Co1 130.8(9) . . ?
C24 N4 C28 115.4(14) . . ?
C28 N4 Co1 111.5(10) . . ?
C51 N9 Co2 114.1(10) . . ?
C47 N9 Co2 129.6(10) . . ?
C47 N9 C51 116.2(13) . . ?
N2 C6 C5 113.6(11) . . ?
N2 C6 C7 119.9(10) . . ?
C7 C6 C5 126.5(11) . . ?
N6 C34 C33 113.4(12) . . ?
N6 C34 C35 121.0(12) . . ?
C35 C34 C33 125.6(11) . . ?
C19 N7 C23 118.9(11) . . ?
C19 N7 C22 119.4(11) . . ?
C22 N7 C23 121.1(11) . . ?
N13 C75 C74 116.2(10) . . ?
N13 C75 C76 119.2(11) . . ?
C76 C75 C74 124.6(11) . . ?
N6 C38 H38 117.7 . . ?
N6 C38 C37 124.6(12) . . ?
C37 C38 H38 117.7 . . ?
N3 C11 C10 112.0(11) . . ?
N3 C11 C12 121.6(11) . . ?
C12 C11 C10 126.4(11) . . ?
N12 C74 C75 114.5(11) . . ?
N12 C74 C73 121.3(12) . . ?
C73 C74 C75 124.0(12) . . ?
N11 C57 C56 113.2(12) . . ?
N11 C57 C58 120.7(13) . . ?
C58 C57 C56 126.1(12) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 119.6(12) . . ?
C72 C71 H71 121.7 . . ?
C70 C71 H71 121.7 . . ?
C70 C71 C72 116.6(12) . . ?
N2 C10 C11 113.2(10) . . ?
N2 C10 C9 120.4(10) . . ?
C9 C10 C11 126.3(11) . . ?
C88 N16 C91 119.1(13) . . ?
C88 N16 C92 119.7(13) . . ?
C92 N16 C91 114.2(12) . . ?
N5 C33 C34 114.7(11) . . ?
N5 C33 C32 121.4(12) . . ?
C32 C33 C34 123.8(13) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(11) . . ?
C3 C4 H4 120.3 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(10) . . ?
C8 C9 H9 119.6 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(13) . . ?
N13 C79 C78 121.2(12) . . ?
N13 C79 C80 114.5(10) . . ?
C78 C79 C80 124.3(11) . . ?
N10 C52 C51 112.3(11) . . ?
N10 C52 C53 121.7(14) . . ?
C53 C52 C51 126.0(13) . . ?
N11 C61 H61 119.2 . . ?
N11 C61 C60 121.6(12) . . ?
C60 C61 H61 119.2 . . ?
N1 C5 C6 111.2(11) . . ?
C4 C5 N1 121.9(11) . . ?
C4 C5 C6 126.9(11) . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 124.8(11) . . ?
C2 C1 H1 117.6 . . ?
C38 C37 H37 121.0 . . ?
C38 C37 C36 118.1(14) . . ?
C36 C37 H37 121.0 . . ?
C86 C85 C77 118.6(11) . . ?
C90 C85 C86 119.8(11) . . ?
C90 C85 C77 121.6(11) . . ?
C9 C8 C16 121.4(10) . . ?
C7 C8 C9 116.3(11) . . ?
C7 C8 C16 122.3(10) . . ?
N10 C56 C57 111.8(10) . . ?
N10 C56 C55 121.6(13) . . ?
C55 C56 C57 126.6(13) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0(13) . . ?
C73 C72 H72 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(12) . . ?
C36 C35 H35 119.6 . . ?
N12 C70 C71 125.0(12) . . ?
N12 C70 H70 117.5 . . ?
C71 C70 H70 117.5 . . ?
C30 C31 C39 121.8(13) . . ?
C32 C31 C30 117.1(11) . . ?
C32 C31 C39 121.1(13) . . ?
N5 C29 C30 122.1(12) . . ?
N5 C29 C28 115.4(11) . . ?
C30 C29 C28 122.5(14) . . ?
C31 C30 C29 119.6(13) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(11) . . ?
C8 C7 H7 119.3 . . ?
N9 C51 C52 112.9(13) . . ?
C50 C51 N9 122.1(14) . . ?
C50 C51 C52 125.0(12) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.4(12) . . ?
C31 C32 H32 119.8 . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.1 . . ?
C39 C44 C43 119.8(14) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.5(11) . . ?
C77 C76 H76 119.8 . . ?
C74 C73 H73 120.1 . . ?
C72 C73 C74 119.9(12) . . ?
C72 C73 H73 120.1 . . ?
N7 C19 C20 121.0(11) . . ?
N7 C19 C18 122.6(11) . . ?
C18 C19 C20 116.4(11) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 C44 123.1(14) . . ?
C42 C43 H43 118.4 . . ?
C17 C16 C8 121.5(10) . . ?
C17 C16 C21 119.2(11) . . ?
C21 C16 C8 119.3(11) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.5(13) . . ?
C42 C41 H41 118.8 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(12) . . ?
C3 C2 H2 121.0 . . ?
C85 C86 H86 120.2 . . ?
C87 C86 C85 119.7(12) . . ?
C87 C86 H86 120.2 . . ?
C55 C54 C53 118.9(12) . . ?
C55 C54 C62 129.8(17) . . ?
C55 C54 C94 110.7(17) . . ?
C53 C54 C62 111.2(15) . . ?
C53 C54 C94 130.1(17) . . ?
N3 C15 H15 117.8 . . ?
C14 C15 N3 124.4(12) . . ?
C14 C15 H15 117.8 . . ?
C40 C39 C31 119.3(12) . . ?
C44 C39 C40 119.3(11) . . ?
C44 C39 C31 121.3(12) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 C37 118.4(15) . . ?
C35 C36 H36 120.8 . . ?
N14 C80 C79 113.8(11) . . ?
C81 C80 N14 122.4(12) . . ?
C81 C80 C79 123.7(11) . . ?
C86 C87 H87 119.9 . . ?
C86 C87 C88 120.2(12) . . ?
C88 C87 H87 119.9 . . ?
C56 C55 H55 120.3 . . ?
C54 C55 C56 119.3(13) . . ?
C54 C55 H55 120.3 . . ?
C61 C60 H60 119.9 . . ?
C61 C60 C59 120.2(14) . . ?
C59 C60 H60 119.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(11) . . ?
C18 C17 H17 119.7 . . ?
N8 C45 H45A 109.5 . . ?
N8 C45 H45B 109.5 . . ?
N8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(13) . . ?
C52 C53 C54 117.8(13) . . ?
C52 C53 H53 121.1 . . ?
C54 C53 H53 121.1 . . ?
C85 C90 H90 119.2 . . ?
C85 C90 C89 121.5(12) . . ?
C89 C90 H90 119.2 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(12) . . ?
C21 C20 H20 119.3 . . ?
C78 C77 C85 122.0(11) . . ?
C76 C77 C78 118.2(11) . . ?
C76 C77 C85 119.7(10) . . ?
N14 C84 H84 118.0 . . ?
N14 C84 C83 124.1(12) . . ?
C83 C84 H84 118.0 . . ?
C15 C14 H14 121.0 . . ?
C15 C14 C13 117.9(12) . . ?
C13 C14 H14 121.0 . . ?
C16 C21 C20 120.5(13) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.1(13) . . ?
C59 C58 H58 119.9 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.7(13) . . ?
C2 C3 H3 120.1 . . ?
N16 C88 C87 119.9(13) . . ?
N16 C88 C89 121.1(13) . . ?
C89 C88 C87 119.0(11) . . ?
N4 C24 H24 117.5 . . ?
N4 C24 C25 125.1(13) . . ?
C25 C24 H24 117.5 . . ?
C19 C18 C17 121.8(11) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N8 C42 C41 122.3(13) . . ?
C43 C42 N8 122.0(13) . . ?
C43 C42 C41 115.7(12) . . ?
N4 C28 C29 113.0(13) . . ?
N4 C28 C27 122.0(13) . . ?
C27 C28 C29 124.7(12) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(12) . . ?
C13 C12 H12 120.2 . . ?
N9 C47 H47 118.4 . . ?
N9 C47 C48 123.3(14) . . ?
C48 C47 H47 118.4 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.2(14) . . ?
C49 C50 H50 119.9 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.5(12) . . ?
C12 C13 H13 120.2 . . ?
N16 C91 H91A 109.5 . . ?
N16 C91 H91B 109.5 . . ?
N16 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C89 C88 119.7(13) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C60 C59 H59 120.7 . . ?
C58 C59 C60 118.6(15) . . ?
C58 C59 H59 120.7 . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.1(12) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.7 . . ?
C81 C82 C83 118.5(13) . . ?
C83 C82 H82 120.7 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C26 H26 120.7 . . ?
C27 C26 C25 118.7(16) . . ?
C25 C26 H26 120.7 . . ?
C99 C62 C54 128(2) . . ?
C100 C62 C54 115(3) . . ?
C100 C62 C99 117(3) . . ?
C65 N15 C68 122(2) . . ?
C69 N15 C65 122(2) . . ?
C69 N15 C68 116(2) . . ?
C84 C83 C82 116.9(12) . . ?
C84 C83 H83 121.5 . . ?
C82 C83 H83 121.5 . . ?
C24 C25 C26 118.3(14) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C47 C48 H48 120.6 . . ?
C47 C48 C49 118.8(15) . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C48 119.4(15) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
N16 C92 H92A 109.5 . . ?
N16 C92 H92B 109.5 . . ?
N16 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C63 C64 H64 121.0 . . ?
C63 C64 C65 118(2) . . ?
C65 C64 H64 121.0 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C64 C63 H63 118.7 . . ?
C64 C63 C94 123(3) . . ?
C94 C63 H63 118.7 . . ?
N15 C65 C64 119(2) . . ?
C66 C65 N15 124(2) . . ?
C66 C65 C64 118(2) . . ?
C66 C67 H67 117.4 . . ?
C94 C67 H67 117.4 . . ?
C94 C67 C66 125(2) . . ?
C65 C66 C67 123(2) . . ?
C65 C66 H66 118.4 . . ?
C67 C66 H66 118.4 . . ?
N15 C69 H69A 109.5 . . ?
N15 C69 H69B 109.5 . . ?
N15 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N15 C68 H68A 109.5 . . ?
N15 C68 H68B 109.5 . . ?
N15 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C95 C93 H93 120.4 . . ?
C100 C93 H93 120.4 . . ?
C100 C93 C95 119(4) . . ?
C63 C94 C54 114(2) . . ?
C67 C94 C54 133(2) . . ?
C67 C94 C63 113(2) . . ?
C95 N17 C96 118(3) . . ?
C95 N17 C97 121(3) . . ?
C97 N17 C96 115(3) . . ?
N17 C95 C93 120(3) . . ?
C98 C95 C93 113(3) . . ?
C98 C95 N17 126(3) . . ?
N17 C96 H96A 109.5 . . ?
N17 C96 H96B 109.5 . . ?
N17 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N17 C97 H97A 109.5 . . ?
N17 C97 H97B 109.5 . . ?
N17 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98 118.1 . . ?
C95 C98 C99 124(3) . . ?
C99 C98 H98 118.1 . . ?
C62 C99 H99 119.4 . . ?
C98 C99 C62 121(3) . . ?
C98 C99 H99 119.4 . . ?
C62 C100 C93 124(4) . . ?
C62 C100 H100 118.1 . . ?
C93 C100 H100 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 N12 C74 C75 -1.6(14) . . . . ?
Co2 N12 C74 C73 -177.6(10) . . . . ?
Co2 N12 C70 C71 179.3(10) . . . . ?
Co2 N13 C75 C74 12.0(15) . . . . ?
Co2 N13 C75 C76 -168.4(10) . . . . ?
Co2 N13 C79 C78 170.0(10) . . . . ?
Co2 N13 C79 C80 -11.6(16) . . . . ?
Co2 N11 C57 C56 -0.9(13) . . . . ?
Co2 N11 C57 C58 179.2(11) . . . . ?
Co2 N11 C61 C60 -179.4(11) . . . . ?
Co2 N14 C80 C79 -14.0(14) . . . . ?
Co2 N14 C80 C81 166.3(12) . . . . ?
Co2 N14 C84 C83 -163.4(11) . . . . ?
Co2 N10 C52 C51 -1.0(14) . . . . ?
Co2 N10 C52 C53 177.7(10) . . . . ?
Co2 N10 C56 C57 2.4(14) . . . . ?
Co2 N10 C56 C55 -178.4(9) . . . . ?
Co2 N9 C51 C52 -0.1(15) . . . . ?
Co2 N9 C51 C50 178.8(11) . . . . ?
Co2 N9 C47 C48 -176.7(12) . . . . ?
Co1 N2 C6 C5 3.4(16) . . . . ?
Co1 N2 C6 C7 -178.2(10) . . . . ?
Co1 N2 C10 C11 -3.8(16) . . . . ?
Co1 N2 C10 C9 179.5(10) . . . . ?
Co1 N6 C34 C33 -0.4(14) . . . . ?
Co1 N6 C34 C35 179.6(10) . . . . ?
Co1 N6 C38 C37 -179.0(11) . . . . ?
Co1 N3 C11 C10 3.1(16) . . . . ?
Co1 N3 C11 C12 -175.6(11) . . . . ?
Co1 N3 C15 C14 177.2(12) . . . . ?
Co1 N5 C33 C34 -13.5(15) . . . . ?
Co1 N5 C33 C32 170.9(9) . . . . ?
Co1 N5 C29 C30 -171.7(10) . . . . ?
Co1 N5 C29 C28 8.1(15) . . . . ?
Co1 N1 C5 C6 3.8(14) . . . . ?
Co1 N1 C5 C4 -175.3(10) . . . . ?
Co1 N1 C1 C2 173.7(11) . . . . ?
Co1 N4 C24 C25 158.3(11) . . . . ?
Co1 N4 C28 C29 13.1(13) . . . . ?
Co1 N4 C28 C27 -161.2(11) . . . . ?
N12 Co2 N10 C52 89.1(10) . . . . ?
N12 Co2 N10 C56 -92.8(10) . . . . ?
N12 C74 C73 C72 -2(2) . . . . ?
N13 C75 C74 N12 -6.2(17) . . . . ?
N13 C75 C74 C73 169.6(12) . . . . ?
N13 C75 C76 C77 -2(2) . . . . ?
N13 C79 C80 N14 17.0(18) . . . . ?
N13 C79 C80 C81 -163.4(14) . . . . ?
N11 Co2 N10 C52 179.6(10) . . . . ?
N11 Co2 N10 C56 -2.3(10) . . . . ?
N11 C57 C56 N10 -0.8(15) . . . . ?
N11 C57 C56 C55 180.0(12) . . . . ?
N11 C57 C58 C59 -1(2) . . . . ?
N11 C61 C60 C59 0(2) . . . . ?
N2 C6 C5 N1 -4.6(17) . . . . ?
N2 C6 C5 C4 174.5(13) . . . . ?
N2 C6 C7 C8 0(2) . . . . ?
N2 C10 C9 C8 -3(2) . . . . ?
N6 Co1 N2 C6 -89.5(11) . . . . ?
N6 Co1 N2 C10 95.1(11) . . . . ?
N6 C34 C33 N5 8.3(17) . . . . ?
N6 C34 C33 C32 -176.3(12) . . . . ?
N6 C34 C35 C36 0(2) . . . . ?
N6 C38 C37 C36 -1(2) . . . . ?
N14 Co2 N10 C52 -94.8(10) . . . . ?
N14 Co2 N10 C56 83.3(10) . . . . ?
N14 C80 C81 C82 -3(2) . . . . ?
N14 C84 C83 C82 3(2) . . . . ?
N3 Co1 N2 C6 179.8(11) . . . . ?
N3 Co1 N2 C10 4.4(11) . . . . ?
N3 C11 C10 N2 0.2(18) . . . . ?
N3 C11 C10 C9 176.7(14) . . . . ?
N3 C11 C12 C13 -2(2) . . . . ?
N3 C15 C14 C13 -2(2) . . . . ?
N5 C33 C32 C31 0.3(19) . . . . ?
N5 C29 C30 C31 1(2) . . . . ?
N5 C29 C28 N4 -14.2(16) . . . . ?
N5 C29 C28 C27 159.8(13) . . . . ?
N10 C52 C51 N9 0.7(16) . . . . ?
N10 C52 C51 C50 -178.1(13) . . . . ?
N10 C52 C53 C54 2(2) . . . . ?
N10 C56 C55 C54 -0.7(19) . . . . ?
N1 Co1 N2 C6 -1.0(10) . . . . ?
N1 Co1 N2 C10 -176.5(11) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
N4 Co1 N2 C6 93.5(11) . . . . ?
N4 Co1 N2 C10 -82.0(11) . . . . ?
N4 C24 C25 C26 1(2) . . . . ?
N9 Co2 N10 C52 0.8(10) . . . . ?
N9 Co2 N10 C56 178.8(10) . . . . ?
N9 C51 C50 C49 -1(2) . . . . ?
N9 C47 C48 C49 -2(3) . . . . ?
C6 N2 C10 C11 -179.2(12) . . . . ?
C6 N2 C10 C9 4(2) . . . . ?
C34 N6 C38 C37 0.3(19) . . . . ?
C34 C33 C32 C31 -174.9(12) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
N7 C19 C20 C21 -178.3(13) . . . . ?
N7 C19 C18 C17 178.6(14) . . . . ?
C75 N13 C79 C78 -2(2) . . . . ?
C75 N13 C79 C80 176.6(12) . . . . ?
C75 C74 C73 C72 -177.4(12) . . . . ?
C75 C76 C77 C78 -2(2) . . . . ?
C75 C76 C77 C85 -178.7(12) . . . . ?
C38 N6 C34 C33 -179.8(11) . . . . ?
C38 N6 C34 C35 0.3(18) . . . . ?
C38 C37 C36 C35 2(2) . . . . ?
C11 N3 C15 C14 4(2) . . . . ?
C11 C10 C9 C8 -179.1(13) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C74 N12 C70 C71 0(2) . . . . ?
C74 C75 C76 C77 177.8(13) . . . . ?
C57 N11 C61 C60 4(2) . . . . ?
C57 C56 C55 C54 178.4(12) . . . . ?
C57 C58 C59 C60 4(3) . . . . ?
C78 C79 C80 N14 -164.6(13) . . . . ?
C78 C79 C80 C81 15(2) . . . . ?
C71 C72 C73 C74 -0.1(19) . . . . ?
C10 N2 C6 C5 178.8(12) . . . . ?
C10 N2 C6 C7 -3(2) . . . . ?
C10 C11 C12 C13 179.2(15) . . . . ?
C10 C9 C8 C7 0.4(19) . . . . ?
C10 C9 C8 C16 178.9(12) . . . . ?
N16 C88 C89 C90 -176.5(15) . . . . ?
C33 N5 C29 C30 1.3(19) . . . . ?
C33 N5 C29 C28 -178.9(11) . . . . ?
C33 C34 C35 C36 -179.5(14) . . . . ?
C9 C8 C7 C6 1(2) . . . . ?
C9 C8 C16 C17 -164.7(13) . . . . ?
C9 C8 C16 C21 16.8(19) . . . . ?
C40 C41 C42 N8 -179.9(13) . . . . ?
C40 C41 C42 C43 -2(2) . . . . ?
C79 N13 C75 C74 -175.9(12) . . . . ?
C79 N13 C75 C76 3.8(19) . . . . ?
C79 C78 C77 C85 -179.4(12) . . . . ?
C79 C78 C77 C76 4(2) . . . . ?
C79 C80 C81 C82 177.1(14) . . . . ?
C52 N10 C56 C57 -179.6(11) . . . . ?
C52 N10 C56 C55 -0.4(18) . . . . ?
C52 C51 C50 C49 177.4(15) . . . . ?
C61 N11 C57 C56 176.3(12) . . . . ?
C61 N11 C57 C58 -4(2) . . . . ?
C61 C60 C59 C58 -4(3) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
C5 C6 C7 C8 178.4(13) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C1 N1 C5 C6 176.9(12) . . . . ?
C1 N1 C5 C4 -2.2(19) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C85 C90 C89 C88 -3(2) . . . . ?
C8 C16 C17 C18 178.7(13) . . . . ?
C8 C16 C21 C20 -178.4(12) . . . . ?
C56 N10 C52 C51 -179.1(11) . . . . ?
C56 N10 C52 C53 -0.3(19) . . . . ?
C56 C57 C58 C59 179.5(14) . . . . ?
C72 C71 C70 N12 -2(2) . . . . ?
C35 C34 C33 N5 -171.8(13) . . . . ?
C35 C34 C33 C32 4(2) . . . . ?
C70 N12 C74 C75 177.9(11) . . . . ?
C70 N12 C74 C73 1.9(19) . . . . ?
C70 C71 C72 C73 1.8(18) . . . . ?
C29 N5 C33 C34 173.6(11) . . . . ?
C29 N5 C33 C32 -1.9(19) . . . . ?
C30 C31 C32 C33 2.1(18) . . . . ?
C30 C31 C39 C40 -145.1(14) . . . . ?
C30 C31 C39 C44 38(2) . . . . ?
C30 C29 C28 N4 165.6(12) . . . . ?
C30 C29 C28 C27 -20(2) . . . . ?
C7 C6 C5 N1 177.1(13) . . . . ?
C7 C6 C5 C4 -4(2) . . . . ?
C7 C8 C16 C17 14(2) . . . . ?
C7 C8 C16 C21 -164.8(13) . . . . ?
C51 N9 C47 C48 1(2) . . . . ?
C51 C52 C53 C54 -179.4(13) . . . . ?
C51 C50 C49 C48 0(3) . . . . ?
C32 C31 C30 C29 -2.7(19) . . . . ?
C32 C31 C39 C40 36.5(19) . . . . ?
C32 C31 C39 C44 -140.6(14) . . . . ?
C44 C43 C42 N8 177.3(13) . . . . ?
C44 C43 C42 C41 -1(2) . . . . ?
C76 C75 C74 N12 174.1(13) . . . . ?
C76 C75 C74 C73 -10(2) . . . . ?
C19 C20 C21 C16 -3(2) . . . . ?
C43 C44 C39 C40 -1(2) . . . . ?
C43 C44 C39 C31 175.9(13) . . . . ?
C16 C8 C7 C6 -177.5(12) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C41 C40 C39 C31 -178.4(13) . . . . ?
C41 C40 C39 C44 -1(2) . . . . ?
C86 C85 C90 C89 4(2) . . . . ?
C86 C85 C77 C78 144.0(14) . . . . ?
C86 C85 C77 C76 -39.2(19) . . . . ?
C86 C87 C88 N16 177.5(14) . . . . ?
C86 C87 C88 C89 0(2) . . . . ?
C54 C62 C99 C98 174(3) . . . . ?
C54 C62 C100 C93 -179(3) . . . . ?
C15 N3 C11 C10 177.3(13) . . . . ?
C15 N3 C11 C12 -1(2) . . . . ?
C15 C14 C13 C12 -1(2) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
C39 C31 C30 C29 178.8(12) . . . . ?
C39 C31 C32 C33 -179.4(11) . . . . ?
C39 C44 C43 C42 2(2) . . . . ?
C80 N14 C84 C83 -1(2) . . . . ?
C80 C81 C82 C83 6(2) . . . . ?
C87 C88 C89 C90 1(2) . . . . ?
C55 C54 C53 C52 -3(2) . . . . ?
C55 C54 C62 C99 -163(3) . . . . ?
C55 C54 C62 C100 18(4) . . . . ?
C55 C54 C94 C63 168(2) . . . . ?
C55 C54 C94 C67 -6(4) . . . . ?
C17 C16 C21 C20 3(2) . . . . ?
C45 N8 C42 C43 169.9(13) . . . . ?
C45 N8 C42 C41 -12(2) . . . . ?
C27 C26 C25 C24 -1(2) . . . . ?
C53 C52 C51 N9 -178.0(13) . . . . ?
C53 C52 C51 C50 3(2) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C53 C54 C62 C99 20(3) . . . . ?
C53 C54 C62 C100 -159(3) . . . . ?
C53 C54 C94 C63 -18(3) . . . . ?
C53 C54 C94 C67 169(2) . . . . ?
C90 C85 C86 C87 -3(2) . . . . ?
C90 C85 C77 C78 -35(2) . . . . ?
C90 C85 C77 C76 141.8(14) . . . . ?
C20 C19 C18 C17 -2(2) . . . . ?
C77 C78 C79 N13 -2(2) . . . . ?
C77 C78 C79 C80 179.7(13) . . . . ?
C77 C85 C86 C87 177.6(13) . . . . ?
C77 C85 C90 C89 -176.5(13) . . . . ?
C84 N14 C80 C79 -179.6(12) . . . . ?
C84 N14 C80 C81 1(2) . . . . ?
C21 C16 C17 C18 -3(2) . . . . ?
C58 C57 C56 N10 179.1(14) . . . . ?
C58 C57 C56 C55 0(2) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C6 -177.6(14) . . . . ?
C24 N4 C28 C29 177.8(11) . . . . ?
C24 N4 C28 C27 3.6(18) . . . . ?
C18 C19 C20 C21 2(2) . . . . ?
C28 N4 C24 C25 -3(2) . . . . ?
C28 C29 C30 C31 -178.7(12) . . . . ?
C28 C27 C26 C25 1(2) . . . . ?
C12 C11 C10 N2 178.9(14) . . . . ?
C12 C11 C10 C9 -5(2) . . . . ?
C47 N9 C51 C52 -178.2(12) . . . . ?
C47 N9 C51 C50 1(2) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C91 N16 C88 C87 10(2) . . . . ?
C91 N16 C88 C89 -172.4(16) . . . . ?
C81 C82 C83 C84 -6(2) . . . . ?
C23 N7 C19 C20 7(2) . . . . ?
C23 N7 C19 C18 -173.4(14) . . . . ?
C26 C27 C28 N4 -3(2) . . . . ?
C26 C27 C28 C29 -176.6(13) . . . . ?
C62 C54 C55 C56 -174.6(17) . . . . ?
C62 C54 C53 C52 174.5(15) . . . . ?
N15 C65 C66 C67 -180(2) . . . . ?
C92 N16 C88 C87 159.5(17) . . . . ?
C92 N16 C88 C89 -23(2) . . . . ?
C46 N8 C42 C43 18(2) . . . . ?
C46 N8 C42 C41 -164.5(15) . . . . ?
C64 C63 C94 C54 -177(2) . . . . ?
C64 C63 C94 C67 -3(4) . . . . ?
C64 C65 C66 C67 2(4) . . . . ?
C22 N7 C19 C20 178.0(15) . . . . ?
C22 N7 C19 C18 -2(2) . . . . ?
C63 C64 C65 N15 -178(2) . . . . ?
C63 C64 C65 C66 1(4) . . . . ?
C65 C64 C63 C94 0(4) . . . . ?
C66 C67 C94 C54 179(2) . . . . ?
C66 C67 C94 C63 6(4) . . . . ?
C69 N15 C65 C64 176(2) . . . . ?
C69 N15 C65 C66 -2(4) . . . . ?
C68 N15 C65 C64 -3(4) . . . . ?
C68 N15 C65 C66 179(2) . . . . ?
C93 C95 C98 C99 10(5) . . . . ?
C94 C54 C55 C56 177.4(15) . . . . ?
C94 C54 C53 C52 -176.9(18) . . . . ?
C94 C67 C66 C65 -6(4) . . . . ?
N17 C95 C98 C99 178(3) . . . . ?
C95 C93 C100 C62 8(6) . . . . ?
C95 C98 C99 C62 1(6) . . . . ?
C96 N17 C95 C93 166(3) . . . . ?
C96 N17 C95 C98 -2(5) . . . . ?
C97 N17 C95 C93 15(5) . . . . ?
C97 N17 C95 C98 -153(4) . . . . ?
C99 C62 C100 C93 3(6) . . . . ?
C100 C62 C99 C98 -7(5) . . . . ?
C100 C93 C95 N17 177(3) . . . . ?
C100 C93 C95 C98 -14(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.764(4)
2 0.236(4)

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

data_2_bph4
_database_code_depnum_ccdc_archive 'CCDC 2332746'
loop_
_audit_author_name
_audit_author_address
'manabu nakaya'
;Josai University
Japan
;
_audit_update_record             
;
2024-05-05 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;

_vrf_PLAT934_2_bph4              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE:This outliers can be omitted, which solves this alert. However, it produced unknown electron density around metal center. Thus, here did not omit the outliers.
;

_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H40 Co N8, 2(C24 H20 B)'
_chemical_formula_sum            'C94 H80 B2 Co N8'
_chemical_formula_weight         1402.21
_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'
B B 0.0013 0.0007 '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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   39.4872(17)
_cell_length_b                   11.4740(4)
_cell_length_c                   16.3188(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7393.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.8079.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.612
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            105492
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.253
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                14240
_reflns_number_total             15934
_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       'Bruker SAINT'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 5355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         15934
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.073
_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)+(0.0471P)²+0.4501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C49(H49), C35(H35), C59(H59), C3(H3), C69(H69), C38(H38), C57(H57),
 C36(H36), C13(H13), C9(H9), C60(H60), C29(H29), C22(H22), C54(H54), C7(H7),
 C42(H42), C19(H19), C33(H33), C88(H88), C4(H4), C62(H62), C65(H65), C93(H93),
 C16(H16), C66(H66), C68(H68), C1(H1), C53(H53), C63(H63), C24(H24), C86(H86),
 C50(H50), C30(H30), C80(H80), C32(H32), C12(H12), C14(H14), C89(H89), C56(H56),
  C39(H39), C2(H2), C51(H51), C55(H55), C85(H85), C79(H79), C15(H15), C28(H28),
 C71(H71), C27(H27), C41(H41), C61(H61), C83(H83), C92(H92), C67(H67), C91(H91),
  C84(H84), C94(H94), C90(H90), C78(H78), C17(H17), C81(H81), C18(H18),
 C72(H72), C77(H77), C73(H73), C75(H75), C74(H74)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62245(2) 0.62243(3) 0.49933(3) 0.02035(11) Uani 1 1 d . . . . .
C58 C 0.74486(7) 0.9718(3) 0.7637(2) 0.0182(6) Uani 1 1 d . . . . .
C48 C 0.75126(7) 1.2120(3) 0.8533(2) 0.0213(6) Uani 1 1 d . . . . .
H48 H 0.752301 1.141542 0.881369 0.026 Uiso 1 1 calc R U . . .
N2 N 0.66835(6) 0.6019(2) 0.52409(16) 0.0195(6) Uani 1 1 d . . . . .
N3 N 0.63264(6) 0.4823(2) 0.42575(17) 0.0224(6) Uani 1 1 d . . . . .
N6 N 0.60291(6) 0.5165(2) 0.59069(17) 0.0221(6) Uani 1 1 d . . . . .
N1 N 0.62819(6) 0.7549(2) 0.58124(19) 0.0222(6) Uani 1 1 d . . . . .
N5 N 0.57580(6) 0.6442(2) 0.47962(16) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.62439(7) 0.7366(2) 0.39936(19) 0.0257(6) Uani 1 1 d . . . . .
N8 N 0.36530(7) 0.7185(3) 0.3978(2) 0.0322(7) Uani 1 1 d . . . . .
N7 N 0.88028(7) 0.5491(2) 0.5879(2) 0.0312(7) Uani 1 1 d . . . . .
C49 C 0.75177(8) 1.3157(3) 0.8983(2) 0.0236(7) Uani 1 1 d . . . . .
H49 H 0.752904 1.313247 0.955188 0.028 Uiso 1 1 calc R U . . .
C25 C 0.55302(8) 0.5921(3) 0.5297(2) 0.0206(6) Uani 1 1 d . . . . .
C26 C 0.56863(7) 0.5208(3) 0.5945(2) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.65996(8) 0.7604(3) 0.6134(2) 0.0219(7) Uani 1 1 d . . . . .
C6 C 0.68352(7) 0.6745(3) 0.5777(2) 0.0203(6) Uani 1 1 d . . . . .
C47 C 0.74925(7) 1.2102(3) 0.7679(2) 0.0203(6) Uani 1 1 d . . . . .
C35 C 0.82607(8) 0.4568(3) 0.5649(2) 0.0257(7) Uani 1 1 d . . . . .
H35 H 0.836814 0.385468 0.557578 0.031 Uiso 1 1 calc R U . . .
C87 C 0.52203(8) 0.3635(3) 0.2624(2) 0.0221(7) Uani 1 1 d . . . . .
C59 C 0.71867(8) 0.9603(3) 0.8216(2) 0.0231(7) Uani 1 1 d . . . . .
H59 H 0.705989 1.025977 0.834811 0.028 Uiso 1 1 calc R U . . .
C3 C 0.64369(9) 0.9138(3) 0.7031(2) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.648691 0.966879 0.744433 0.037 Uiso 1 1 calc R U . . .
C69 C 0.72019(8) 1.0109(3) 0.5785(2) 0.0239(7) Uani 1 1 d . . . . .
H69 H 0.738153 0.958663 0.575384 0.029 Uiso 1 1 calc R U . . .
C64 C 0.72006(7) 1.0923(3) 0.6423(2) 0.0196(6) Uani 1 1 d . . . . .
C38 C 0.45577(8) 0.7977(3) 0.4123(2) 0.0232(7) Uani 1 1 d . . . . .
H38 H 0.469676 0.861506 0.402242 0.028 Uiso 1 1 calc R U . . .
C34 C 0.84545(8) 0.5567(3) 0.5830(2) 0.0239(7) Uani 1 1 d . . . . .
C20 C 0.59329(8) 0.7664(3) 0.3714(2) 0.0225(7) Uani 1 1 d . . . . .
C31 C 0.77382(8) 0.5691(3) 0.5686(2) 0.0210(6) Uani 1 1 d . . . . .
C57 C 0.81724(8) 1.0729(3) 0.7138(2) 0.0261(7) Uani 1 1 d . . . . .
H57 H 0.814798 1.052616 0.768686 0.031 Uiso 1 1 calc R U . . .
C10 C 0.68589(7) 0.5136(3) 0.4894(2) 0.0209(6) Uani 1 1 d . . . . .
C36 C 0.79125(8) 0.4641(3) 0.5579(2) 0.0232(7) Uani 1 1 d . . . . .
H36 H 0.779028 0.396974 0.545692 0.028 Uiso 1 1 calc R U . . .
C13 C 0.65303(9) 0.2803(3) 0.3480(2) 0.0346(8) Uani 1 1 d . . . . .
H13 H 0.659791 0.212257 0.321747 0.041 Uiso 1 1 calc R U . . .
C9 C 0.71999(7) 0.4992(2) 0.5045(2) 0.0208(6) Uani 1 1 d . . . . .
H9 H 0.731723 0.438088 0.480076 0.025 Uiso 1 1 calc R U . . .
C60 C 0.71081(9) 0.8559(3) 0.8600(2) 0.0270(7) Uani 1 1 d . . . . .
H60 H 0.693105 0.852697 0.897503 0.032 Uiso 1 1 calc R U . . .
C21 C 0.56503(8) 0.7183(3) 0.4207(2) 0.0210(7) Uani 1 1 d . . . . .
C29 C 0.60292(9) 0.3927(3) 0.7087(2) 0.0297(8) Uani 1 1 d . . . . .
H29 H 0.615149 0.349217 0.746566 0.036 Uiso 1 1 calc R U . . .
C37 C 0.47007(8) 0.6952(3) 0.4421(2) 0.0222(7) Uani 1 1 d . . . . .
C22 C 0.53111(8) 0.7419(3) 0.4098(2) 0.0216(7) Uani 1 1 d . . . . .
H22 H 0.524324 0.796996 0.371397 0.026 Uiso 1 1 calc R U . . .
C8 C 0.73700(8) 0.5770(3) 0.5567(2) 0.0210(6) Uani 1 1 d . . . . .
C54 C 0.82594(9) 1.1341(3) 0.5523(2) 0.0284(7) Uani 1 1 d . . . . .
H54 H 0.828636 1.154830 0.497562 0.034 Uiso 1 1 calc R U . . .
C7 C 0.71785(8) 0.6643(3) 0.5945(2) 0.0218(6) Uani 1 1 d . . . . .
H7 H 0.728130 0.715586 0.630956 0.026 Uiso 1 1 calc R U . . .
C42 C 0.44837(8) 0.6010(3) 0.4560(2) 0.0234(7) Uani 1 1 d . . . . .
H42 H 0.457314 0.531508 0.475723 0.028 Uiso 1 1 calc R U . . .
C19 C 0.58920(9) 0.8361(3) 0.3026(2) 0.0281(7) Uani 1 1 d . . . . .
H19 H 0.567679 0.853069 0.282704 0.034 Uiso 1 1 calc R U . . .
C33 C 0.82806(8) 0.6612(3) 0.5965(2) 0.0244(7) Uani 1 1 d . . . . .
H33 H 0.840075 0.727900 0.610879 0.029 Uiso 1 1 calc R U . . .
C88 C 0.51100(8) 0.4753(3) 0.2831(2) 0.0238(7) Uani 1 1 d . . . . .
H88 H 0.493631 0.483011 0.321191 0.029 Uiso 1 1 calc R U . . .
C4 C 0.66844(9) 0.8386(3) 0.6745(2) 0.0259(7) Uani 1 1 d . . . . .
H4 H 0.690255 0.840559 0.695926 0.031 Uiso 1 1 calc R U . . .
C62 C 0.75538(8) 0.7635(3) 0.7865(2) 0.0283(8) Uani 1 1 d . . . . .
H62 H 0.767905 0.697216 0.773974 0.034 Uiso 1 1 calc R U . . .
C65 C 0.69202(8) 1.1668(3) 0.6433(2) 0.0263(7) Uani 1 1 d . . . . .
H65 H 0.690356 1.221950 0.684899 0.032 Uiso 1 1 calc R U . . .
C93 C 0.44252(8) 0.2943(3) 0.2892(2) 0.0284(7) Uani 1 1 d . . . . .
H93 H 0.446972 0.299369 0.233379 0.034 Uiso 1 1 calc R U . . .
C16 C 0.65168(9) 0.7781(3) 0.3601(2) 0.0323(8) Uani 1 1 d . . . . .
H16 H 0.673017 0.757012 0.379103 0.039 Uiso 1 1 calc R U . . .
C23 C 0.50677(8) 0.6826(3) 0.4569(2) 0.0217(7) Uani 1 1 d . . . . .
C66 C 0.66653(9) 1.1618(3) 0.5846(2) 0.0317(8) Uani 1 1 d . . . . .
H66 H 0.648395 1.213344 0.587476 0.038 Uiso 1 1 calc R U . . .
C43 C 0.89994(8) 0.6475(3) 0.6152(2) 0.0317(8) Uani 1 1 d . . . . .
H43A H 0.922718 0.622988 0.626290 0.048 Uiso 1 1 calc R U . . .
H43B H 0.890066 0.678999 0.664170 0.048 Uiso 1 1 calc R U . . .
H43C H 0.900123 0.706205 0.573228 0.048 Uiso 1 1 calc R U . . .
C68 C 0.69493(8) 1.0039(3) 0.5197(2) 0.0269(7) Uani 1 1 d . . . . .
H68 H 0.696100 0.947776 0.478708 0.032 Uiso 1 1 calc R U . . .
C1 C 0.60482(8) 0.8294(3) 0.6094(2) 0.0265(7) Uani 1 1 d . . . . .
H1 H 0.583145 0.826888 0.587120 0.032 Uiso 1 1 calc R U . . .
C53 C 0.79361(8) 1.1268(3) 0.5860(2) 0.0262(7) Uani 1 1 d . . . . .
H53 H 0.775062 1.143622 0.552866 0.031 Uiso 1 1 calc R U . . .
C63 C 0.76312(8) 0.8681(3) 0.7486(2) 0.0227(7) Uani 1 1 d . . . . .
H63 H 0.781077 0.870249 0.711780 0.027 Uiso 1 1 calc R U . . .
C11 C 0.66479(8) 0.4410(3) 0.4353(2) 0.0208(6) Uani 1 1 d . . . . .
C52 C 0.78792(8) 1.0952(3) 0.6675(2) 0.0215(7) Uani 1 1 d . . . . .
C24 C 0.51858(8) 0.6085(3) 0.5187(2) 0.0224(7) Uani 1 1 d . . . . .
H24 H 0.503242 0.570047 0.552469 0.027 Uiso 1 1 calc R U . . .
C86 C 0.40954(9) 0.3128(3) 0.3166(3) 0.0363(9) Uani 1 1 d . . . . .
H86 H 0.392456 0.330023 0.279245 0.044 Uiso 1 1 calc R U . . .
C50 C 0.75059(8) 1.4215(3) 0.8585(2) 0.0282(8) Uani 1 1 d . . . . .
H50 H 0.751140 1.490711 0.888190 0.034 Uiso 1 1 calc R U . . .
C30 C 0.61933(8) 0.4527(3) 0.6467(2) 0.0259(7) Uani 1 1 d . . . . .
H30 H 0.642816 0.448491 0.643820 0.031 Uiso 1 1 calc R U . . .
C80 C 0.56404(8) 0.2459(3) 0.5020(2) 0.0275(7) Uani 1 1 d . . . . .
H80 H 0.567510 0.296208 0.545905 0.033 Uiso 1 1 calc R U . . .
C76 C 0.53473(8) 0.2046(3) 0.3733(2) 0.0233(7) Uani 1 1 d . . . . .
C32 C 0.79341(8) 0.6665(3) 0.5889(2) 0.0241(7) Uani 1 1 d . . . . .
H32 H 0.782603 0.737511 0.597493 0.029 Uiso 1 1 calc R U . . .
C12 C 0.67561(9) 0.3402(3) 0.3982(2) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.697490 0.312614 0.406466 0.033 Uiso 1 1 calc R U . . .
C44 C 0.89800(9) 0.4518(3) 0.5505(3) 0.0338(9) Uani 1 1 d . . . . .
H44A H 0.889711 0.440187 0.495802 0.051 Uiso 1 1 calc R U . . .
H44B H 0.894187 0.382639 0.582254 0.051 Uiso 1 1 calc R U . . .
H44C H 0.921824 0.468339 0.548706 0.051 Uiso 1 1 calc R U . . .
C14 C 0.62069(9) 0.3222(3) 0.3374(2) 0.0354(9) Uani 1 1 d . . . . .
H14 H 0.605316 0.283068 0.304067 0.042 Uiso 1 1 calc R U . . .
C89 C 0.52488(9) 0.5757(3) 0.2491(2) 0.0281(7) Uani 1 1 d . . . . .
H89 H 0.516518 0.648263 0.264374 0.034 Uiso 1 1 calc R U . . .
C56 C 0.84966(8) 1.0797(3) 0.6813(2) 0.0302(8) Uani 1 1 d . . . . .
H56 H 0.868351 1.063512 0.714077 0.036 Uiso 1 1 calc R U . . .
C39 C 0.42132(8) 0.8070(3) 0.3974(2) 0.0253(7) Uani 1 1 d . . . . .
H39 H 0.412508 0.876667 0.377532 0.030 Uiso 1 1 calc R U . . .
C2 C 0.61162(9) 0.9096(3) 0.6699(2) 0.0312(8) Uani 1 1 d . . . . .
H2 H 0.594829 0.960214 0.688202 0.037 Uiso 1 1 calc R U . . .
C40 C 0.39954(8) 0.7122(3) 0.4120(2) 0.0249(7) Uani 1 1 d . . . . .
C51 C 0.74859(10) 1.4237(3) 0.7743(3) 0.0340(8) Uani 1 1 d . . . . .
H51 H 0.747462 1.494539 0.746711 0.041 Uiso 1 1 calc R U . . .
C70 C 0.50087(8) 0.1381(3) 0.2365(2) 0.0226(7) Uani 1 1 d . . . . .
C82 C 0.46936(8) 0.2681(3) 0.3429(2) 0.0247(7) Uani 1 1 d . . . . .
C55 C 0.85410(9) 1.1105(3) 0.6002(3) 0.0310(8) Uani 1 1 d . . . . .
H55 H 0.875738 1.115364 0.577938 0.037 Uiso 1 1 calc R U . . .
C85 C 0.40230(9) 0.3057(3) 0.3988(3) 0.0388(10) Uani 1 1 d . . . . .
H85 H 0.380264 0.317086 0.417170 0.047 Uiso 1 1 calc R U . . .
C79 C 0.58138(8) 0.1416(3) 0.4991(3) 0.0332(7) Uani 1 1 d . . . . .
H79 H 0.595871 0.119334 0.541187 0.040 Uiso 1 1 calc R U . . .
C15 C 0.61154(9) 0.4238(3) 0.3773(2) 0.0296(8) Uani 1 1 d . . . . .
H15 H 0.589709 0.452346 0.369928 0.036 Uiso 1 1 calc R U . . .
C28 C 0.56790(9) 0.3987(3) 0.7131(2) 0.0299(8) Uani 1 1 d . . . . .
H28 H 0.556236 0.360287 0.754604 0.036 Uiso 1 1 calc R U . . .
C71 C 0.50366(9) 0.1458(3) 0.1515(2) 0.0284(8) Uani 1 1 d . . . . .
H71 H 0.510247 0.216378 0.128410 0.034 Uiso 1 1 calc R U . . .
C27 C 0.55057(8) 0.4630(3) 0.6548(2) 0.0256(7) Uani 1 1 d . . . . .
H27 H 0.527052 0.467240 0.656092 0.031 Uiso 1 1 calc R U . . .
C41 C 0.41416(8) 0.6085(3) 0.4413(2) 0.0261(7) Uani 1 1 d . . . . .
H41 H 0.400474 0.543955 0.450853 0.031 Uiso 1 1 calc R U . . .
C61 C 0.72930(9) 0.7563(3) 0.8425(2) 0.0294(8) Uani 1 1 d . . . . .
H61 H 0.724236 0.686036 0.868082 0.035 Uiso 1 1 calc R U . . .
C83 C 0.46091(9) 0.2618(3) 0.4258(2) 0.0298(8) Uani 1 1 d . . . . .
H83 H 0.477750 0.243918 0.463622 0.036 Uiso 1 1 calc R U . . .
C92 C 0.54914(8) 0.3606(3) 0.2065(2) 0.0295(8) Uani 1 1 d . . . . .
H92 H 0.557955 0.288439 0.191760 0.035 Uiso 1 1 calc R U . . .
C67 C 0.66794(9) 1.0811(3) 0.5222(2) 0.0323(8) Uani 1 1 d . . . . .
H67 H 0.651069 1.078345 0.482515 0.039 Uiso 1 1 calc R U . . .
C91 C 0.56333(9) 0.4595(3) 0.1725(2) 0.0356(9) Uani 1 1 d . . . . .
H91 H 0.581233 0.452570 0.135767 0.043 Uiso 1 1 calc R U . . .
C84 C 0.42788(9) 0.2814(3) 0.4540(3) 0.0360(9) Uani 1 1 d . . . . .
H84 H 0.423174 0.278144 0.509751 0.043 Uiso 1 1 calc R U . . .
C94 C 0.74826(9) 1.3201(3) 0.7307(2) 0.0283(8) Uani 1 1 d . . . . .
H94 H 0.747327 1.323662 0.673767 0.034 Uiso 1 1 calc R U . . .
C90 C 0.55102(10) 0.5686(3) 0.1927(2) 0.0339(8) Uani 1 1 d . . . . .
H90 H 0.560056 0.635520 0.169084 0.041 Uiso 1 1 calc R U . . .
C78 C 0.57648(11) 0.0718(4) 0.4318(3) 0.0427(10) Uani 1 1 d . . . . .
H78 H 0.588655 0.002757 0.426994 0.051 Uiso 1 1 calc R U . . .
C17 C 0.64964(10) 0.8502(3) 0.2931(3) 0.0380(9) Uani 1 1 d . . . . .
H17 H 0.669112 0.878300 0.267800 0.046 Uiso 1 1 calc R U . . .
C81 C 0.54161(8) 0.2769(3) 0.4407(2) 0.0250(7) Uani 1 1 d . . . . .
H81 H 0.530639 0.348490 0.444318 0.030 Uiso 1 1 calc R U . . .
C18 C 0.61777(10) 0.8801(3) 0.2640(3) 0.0355(9) Uani 1 1 d . . . . .
H18 H 0.615582 0.929229 0.219017 0.043 Uiso 1 1 calc R U . . .
C46 C 0.34358(9) 0.6201(3) 0.4158(3) 0.0447(11) Uani 1 1 d . . . . .
H46A H 0.320647 0.638884 0.401458 0.067 Uiso 1 1 calc R U . . .
H46B H 0.344789 0.602415 0.473280 0.067 Uiso 1 1 calc R U . . .
H46C H 0.350896 0.553636 0.384770 0.067 Uiso 1 1 calc R U . . .
C72 C 0.49701(9) 0.0522(3) 0.0997(2) 0.0366(9) Uani 1 1 d . . . . .
H72 H 0.498882 0.061690 0.043313 0.044 Uiso 1 1 calc R U . . .
B1 B 0.75049(9) 1.0924(3) 0.7114(2) 0.0195(7) Uani 1 1 d . . . . .
C45 C 0.34999(9) 0.8249(3) 0.3686(3) 0.0365(9) Uani 1 1 d . . . . .
H45A H 0.360049 0.846503 0.317266 0.055 Uiso 1 1 calc R U . . .
H45B H 0.353633 0.885867 0.407938 0.055 Uiso 1 1 calc R U . . .
H45C H 0.326119 0.813097 0.361266 0.055 Uiso 1 1 calc R U . . .
B2 B 0.50705(9) 0.2439(3) 0.3032(2) 0.0219(7) Uani 1 1 d . . . . .
C77 C 0.55372(10) 0.1024(3) 0.3710(3) 0.0376(9) Uani 1 1 d . . . . .
H77 H 0.551005 0.052492 0.326565 0.045 Uiso 1 1 calc R U . . .
C73 C 0.48771(10) -0.0539(3) 0.1312(3) 0.0393(9) Uani 1 1 d . . . . .
H73 H 0.484116 -0.117163 0.096633 0.047 Uiso 1 1 calc R U . . .
C75 C 0.49001(10) 0.0296(3) 0.2660(2) 0.0345(8) Uani 1 1 d . . . . .
H75 H 0.486846 0.020889 0.322129 0.041 Uiso 1 1 calc R U . . .
C74 C 0.48373(11) -0.0654(3) 0.2156(3) 0.0400(9) Uani 1 1 d . . . . .
H74 H 0.476938 -0.136204 0.237985 0.048 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
Co1 N2 1.872(3) . ?
Co1 N3 2.046(3) . ?
Co1 N6 2.072(3) . ?
Co1 N1 2.037(3) . ?
Co1 N5 1.887(3) . ?
Co1 N4 2.093(3) . ?
C58 C59 1.407(5) . ?
C58 C63 1.412(4) . ?
C58 B1 1.641(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.398(4) . ?
C48 C47 1.396(5) . ?
N2 C6 1.349(4) . ?
N2 C10 1.351(4) . ?
N3 C11 1.364(4) . ?
N3 C15 1.331(4) . ?
N6 C26 1.356(4) . ?
N6 C30 1.338(4) . ?
N1 C5 1.361(4) . ?
N1 C1 1.339(4) . ?
N5 C25 1.354(4) . ?
N5 C21 1.352(4) . ?
N4 C20 1.354(4) . ?
N4 C16 1.342(4) . ?
N8 C40 1.374(4) . ?
N8 C46 1.449(5) . ?
N8 C45 1.443(4) . ?
N7 C34 1.380(4) . ?
N7 C43 1.441(4) . ?
N7 C44 1.452(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.378(5) . ?
C25 C26 1.472(4) . ?
C25 C24 1.385(4) . ?
C26 C27 1.385(5) . ?
C5 C6 1.475(4) . ?
C5 C4 1.382(5) . ?
C6 C7 1.388(4) . ?
C47 C94 1.400(4) . ?
C47 B1 1.637(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.409(4) . ?
C35 C36 1.382(4) . ?
C87 C88 1.396(4) . ?
C87 C92 1.406(5) . ?
C87 B2 1.637(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C3 C2 1.378(5) . ?
C69 H69 0.9300 . ?
C69 C64 1.399(4) . ?
C69 C68 1.386(5) . ?
C64 C65 1.399(4) . ?
C64 B1 1.647(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.392(4) . ?
C38 C39 1.386(4) . ?
C34 C33 1.399(4) . ?
C20 C21 1.483(4) . ?
C20 C19 1.388(5) . ?
C31 C36 1.399(4) . ?
C31 C8 1.470(4) . ?
C31 C32 1.399(4) . ?
C57 H57 0.9300 . ?
C57 C52 1.406(5) . ?
C57 C56 1.388(5) . ?
C10 C9 1.379(4) . ?
C10 C11 1.472(4) . ?
C36 H36 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.392(5) . ?
C13 C14 1.375(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.404(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.385(5) . ?
C21 C22 1.378(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(5) . ?
C29 C28 1.387(5) . ?
C37 C42 1.397(4) . ?
C37 C23 1.476(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.406(4) . ?
C8 C7 1.399(4) . ?
C54 H54 0.9300 . ?
C54 C53 1.392(5) . ?
C54 C55 1.386(5) . ?
C7 H7 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.375(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.375(4) . ?
C88 H88 0.9300 . ?
C88 C89 1.391(5) . ?
C4 H4 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.384(5) . ?
C62 C61 1.380(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.391(5) . ?
C93 H93 0.9300 . ?
C93 C86 1.393(5) . ?
C93 C82 1.408(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C23 C24 1.399(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.377(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C68 H68 0.9300 . ?
C68 C67 1.386(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(5) . ?
C53 H53 0.9300 . ?
C53 C52 1.398(5) . ?
C63 H63 0.9300 . ?
C11 C12 1.373(5) . ?
C52 B1 1.643(5) . ?
C24 H24 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.374(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.377(6) . ?
C30 H30 0.9300 . ?
C80 H80 0.9300 . ?
C80 C79 1.380(4) . ?
C80 C81 1.382(5) . ?
C76 C81 1.406(5) . ?
C76 B2 1.644(5) . ?
C76 C77 1.392(5) . ?
C32 H32 0.9300 . ?
C12 H12 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C89 H89 0.9300 . ?
C89 C90 1.385(5) . ?
C56 H56 0.9300 . ?
C56 C55 1.382(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.407(5) . ?
C2 H2 0.9300 . ?
C40 C41 1.406(5) . ?
C51 H51 0.9300 . ?
C51 C94 1.386(5) . ?
C70 C71 1.395(5) . ?
C70 B2 1.649(5) . ?
C70 C75 1.401(5) . ?
C82 C83 1.395(5) . ?
C82 B2 1.647(5) . ?
C55 H55 0.9300 . ?
C85 H85 0.9300 . ?
C85 C84 1.382(6) . ?
C79 H79 0.9300 . ?
C79 C78 1.373(6) . ?
C15 H15 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.385(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.391(5) . ?
C27 H27 0.9300 . ?
C41 H41 0.9300 . ?
C61 H61 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.401(5) . ?
C92 H92 0.9300 . ?
C92 C91 1.382(5) . ?
C67 H67 0.9300 . ?
C91 H91 0.9300 . ?
C91 C90 1.384(5) . ?
C84 H84 0.9300 . ?
C94 H94 0.9300 . ?
C90 H90 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.384(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(6) . ?
C81 H81 0.9300 . ?
C18 H18 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C73 1.371(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C77 H77 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.393(6) . ?
C75 H75 0.9300 . ?
C75 C74 1.389(5) . ?
C74 H74 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N3 80.64(11) . . ?
N2 Co1 N6 97.55(11) . . ?
N2 Co1 N1 81.07(11) . . ?
N2 Co1 N5 177.33(12) . . ?
N2 Co1 N4 102.22(11) . . ?
N3 Co1 N6 91.99(11) . . ?
N3 Co1 N4 91.55(11) . . ?
N6 Co1 N4 160.23(10) . . ?
N1 Co1 N3 161.70(10) . . ?
N1 Co1 N6 90.40(11) . . ?
N1 Co1 N4 92.31(11) . . ?
N5 Co1 N3 101.29(11) . . ?
N5 Co1 N6 80.60(11) . . ?
N5 Co1 N1 96.99(10) . . ?
N5 Co1 N4 79.63(11) . . ?
C59 C58 C63 114.4(3) . . ?
C59 C58 B1 121.8(3) . . ?
C63 C58 B1 123.4(3) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122.5(3) . . ?
C6 N2 Co1 119.5(2) . . ?
C6 N2 C10 120.5(3) . . ?
C10 N2 Co1 120.0(2) . . ?
C11 N3 Co1 112.9(2) . . ?
C15 N3 Co1 128.5(2) . . ?
C15 N3 C11 118.4(3) . . ?
C26 N6 Co1 112.5(2) . . ?
C30 N6 Co1 129.2(2) . . ?
C30 N6 C26 118.2(3) . . ?
C5 N1 Co1 112.9(2) . . ?
C1 N1 Co1 128.7(2) . . ?
C1 N1 C5 118.3(3) . . ?
C25 N5 Co1 119.2(2) . . ?
C21 N5 Co1 120.8(2) . . ?
C21 N5 C25 119.9(3) . . ?
C20 N4 Co1 112.8(2) . . ?
C16 N4 Co1 128.6(2) . . ?
C16 N4 C20 118.5(3) . . ?
C40 N8 C46 120.5(3) . . ?
C40 N8 C45 120.8(3) . . ?
C45 N8 C46 118.6(3) . . ?
C34 N7 C43 120.3(3) . . ?
C34 N7 C44 120.3(3) . . ?
C43 N7 C44 118.2(3) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
N5 C25 C26 113.6(3) . . ?
N5 C25 C24 121.0(3) . . ?
C24 C25 C26 125.4(3) . . ?
N6 C26 C25 113.9(3) . . ?
N6 C26 C27 122.0(3) . . ?
C27 C26 C25 124.1(3) . . ?
N1 C5 C6 113.5(3) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C6 124.5(3) . . ?
N2 C6 C5 112.9(3) . . ?
N2 C6 C7 120.7(3) . . ?
C7 C6 C5 126.4(3) . . ?
C48 C47 C94 115.0(3) . . ?
C48 C47 B1 124.9(3) . . ?
C94 C47 B1 120.0(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C88 C87 C92 114.6(3) . . ?
C88 C87 B2 124.0(3) . . ?
C92 C87 B2 121.2(3) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 C58 123.3(3) . . ?
C60 C59 H59 118.4 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C64 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C68 C69 C64 123.5(3) . . ?
C69 C64 C65 114.8(3) . . ?
C69 C64 B1 120.5(3) . . ?
C65 C64 B1 124.7(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C39 C38 C37 121.6(3) . . ?
N7 C34 C35 120.1(3) . . ?
N7 C34 C33 122.3(3) . . ?
C33 C34 C35 117.6(3) . . ?
N4 C20 C21 113.9(3) . . ?
N4 C20 C19 121.6(3) . . ?
C19 C20 C21 124.5(3) . . ?
C36 C31 C8 121.5(3) . . ?
C36 C31 C32 116.5(3) . . ?
C32 C31 C8 122.0(3) . . ?
C52 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C56 C57 C52 122.9(3) . . ?
N2 C10 C9 121.1(3) . . ?
N2 C10 C11 112.6(3) . . ?
C9 C10 C11 126.3(3) . . ?
C35 C36 C31 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 H60 120.0 . . ?
N5 C21 C20 112.6(3) . . ?
N5 C21 C22 121.4(3) . . ?
C22 C21 C20 126.1(3) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.7(3) . . ?
C28 C29 H29 120.6 . . ?
C38 C37 C42 117.5(3) . . ?
C38 C37 C23 122.5(3) . . ?
C42 C37 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C9 C8 C31 121.0(3) . . ?
C7 C8 C31 121.3(3) . . ?
C7 C8 C9 117.7(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.1(3) . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H42 119.1 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C87 C88 H88 118.6 . . ?
C89 C88 C87 122.8(3) . . ?
C89 C88 H88 118.6 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C61 C62 C63 120.8(3) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 C64 122.6(3) . . ?
C66 C65 H65 118.7 . . ?
C86 C93 H93 118.8 . . ?
C86 C93 C82 122.5(4) . . ?
C82 C93 H93 118.8 . . ?
N4 C16 H16 118.4 . . ?
N4 C16 C17 123.2(4) . . ?
C17 C16 H16 118.4 . . ?
C22 C23 C37 122.3(3) . . ?
C24 C23 C37 120.3(3) . . ?
C24 C23 C22 117.4(3) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 H66 119.7 . . ?
N7 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
N7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C69 C68 H68 120.1 . . ?
C67 C68 C69 119.7(3) . . ?
C67 C68 H68 120.1 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
C54 C53 H53 118.7 . . ?
C54 C53 C52 122.6(3) . . ?
C52 C53 H53 118.7 . . ?
C58 C63 H63 118.7 . . ?
C62 C63 C58 122.7(3) . . ?
C62 C63 H63 118.7 . . ?
N3 C11 C10 113.5(3) . . ?
N3 C11 C12 122.1(3) . . ?
C12 C11 C10 124.4(3) . . ?
C57 C52 B1 120.2(3) . . ?
C53 C52 C57 115.3(3) . . ?
C53 C52 B1 124.4(3) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C93 C86 H86 120.1 . . ?
C85 C86 C93 119.9(4) . . ?
C85 C86 H86 120.1 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 H50 120.4 . . ?
N6 C30 C29 123.0(3) . . ?
N6 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C79 C80 H80 119.5 . . ?
C79 C80 C81 121.1(3) . . ?
C81 C80 H80 119.5 . . ?
C81 C76 B2 120.7(3) . . ?
C77 C76 C81 114.5(3) . . ?
C77 C76 B2 124.8(3) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.4(3) . . ?
C33 C32 H32 118.8 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.7(3) . . ?
C90 C89 H89 119.7 . . ?
C57 C56 H56 120.1 . . ?
C55 C56 C57 119.8(3) . . ?
C55 C56 H56 120.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
N8 C40 C39 122.1(3) . . ?
N8 C40 C41 120.4(3) . . ?
C41 C40 C39 117.4(3) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C94 119.9(3) . . ?
C94 C51 H51 120.1 . . ?
C71 C70 B2 126.8(3) . . ?
C71 C70 C75 114.9(3) . . ?
C75 C70 B2 118.2(3) . . ?
C93 C82 B2 118.1(3) . . ?
C83 C82 C93 115.7(3) . . ?
C83 C82 B2 126.1(3) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.3(3) . . ?
C56 C55 H55 120.4 . . ?
C86 C85 H85 120.1 . . ?
C86 C85 C84 119.8(3) . . ?
C84 C85 H85 120.1 . . ?
C80 C79 H79 121.2 . . ?
C78 C79 C80 117.6(4) . . ?
C78 C79 H79 121.2 . . ?
N3 C15 C14 122.8(3) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C70 C71 H71 118.7 . . ?
C72 C71 C70 122.7(3) . . ?
C72 C71 H71 118.7 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C60 C61 H61 120.6 . . ?
C62 C61 C60 118.7(3) . . ?
C62 C61 H61 120.6 . . ?
C82 C83 H83 118.9 . . ?
C82 C83 C84 122.2(4) . . ?
C84 C83 H83 118.9 . . ?
C87 C92 H92 118.3 . . ?
C91 C92 C87 123.3(3) . . ?
C91 C92 H92 118.3 . . ?
C66 C67 C68 118.9(3) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 H67 120.6 . . ?
C92 C91 H91 119.8 . . ?
C92 C91 C90 120.3(3) . . ?
C90 C91 H91 119.8 . . ?
C85 C84 C83 119.9(4) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C47 C94 H94 118.3 . . ?
C51 C94 C47 123.3(3) . . ?
C51 C94 H94 118.3 . . ?
C89 C90 H90 120.9 . . ?
C91 C90 C89 118.2(3) . . ?
C91 C90 H90 120.9 . . ?
C79 C78 H78 119.4 . . ?
C79 C78 C77 121.1(3) . . ?
C77 C78 H78 119.4 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.3(3) . . ?
C18 C17 H17 120.9 . . ?
C80 C81 C76 122.6(3) . . ?
C80 C81 H81 118.7 . . ?
C76 C81 H81 118.7 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N8 C46 H46A 109.5 . . ?
N8 C46 H46B 109.5 . . ?
N8 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(4) . . ?
C73 C72 H72 119.7 . . ?
C58 B1 C64 104.9(2) . . ?
C58 B1 C52 111.4(2) . . ?
C47 B1 C58 113.6(3) . . ?
C47 B1 C64 111.4(2) . . ?
C47 B1 C52 104.8(2) . . ?
C52 B1 C64 111.0(3) . . ?
N8 C45 H45A 109.5 . . ?
N8 C45 H45B 109.5 . . ?
N8 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C87 B2 C76 105.8(3) . . ?
C87 B2 C70 113.7(3) . . ?
C87 B2 C82 110.2(2) . . ?
C76 B2 C70 110.8(2) . . ?
C76 B2 C82 111.9(3) . . ?
C82 B2 C70 104.5(3) . . ?
C76 C77 H77 118.5 . . ?
C78 C77 C76 123.0(4) . . ?
C78 C77 H77 118.5 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.0(4) . . ?
C74 C73 H73 120.5 . . ?
C70 C75 H75 118.4 . . ?
C74 C75 C70 123.3(4) . . ?
C74 C75 H75 118.4 . . ?
C73 C74 H74 120.3 . . ?
C75 C74 C73 119.4(4) . . ?
C75 C74 H74 120.3 . . ?

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 N2 C6 C5 2.8(4) . . . . ?
Co1 N2 C6 C7 -177.3(2) . . . . ?
Co1 N2 C10 C9 177.7(2) . . . . ?
Co1 N2 C10 C11 -1.2(4) . . . . ?
Co1 N3 C11 C10 -6.1(3) . . . . ?
Co1 N3 C11 C12 173.0(3) . . . . ?
Co1 N3 C15 C14 -172.6(3) . . . . ?
Co1 N6 C26 C25 4.3(3) . . . . ?
Co1 N6 C26 C27 -175.4(2) . . . . ?
Co1 N6 C30 C29 174.7(3) . . . . ?
Co1 N1 C5 C6 3.9(3) . . . . ?
Co1 N1 C5 C4 -175.2(3) . . . . ?
Co1 N1 C1 C2 174.7(3) . . . . ?
Co1 N5 C25 C26 -1.2(3) . . . . ?
Co1 N5 C25 C24 178.2(2) . . . . ?
Co1 N5 C21 C20 5.9(3) . . . . ?
Co1 N5 C21 C22 -174.9(2) . . . . ?
Co1 N4 C20 C21 3.8(3) . . . . ?
Co1 N4 C20 C19 -176.3(2) . . . . ?
Co1 N4 C16 C17 177.9(3) . . . . ?
C58 C59 C60 C61 0.6(5) . . . . ?
C48 C49 C50 C51 0.6(5) . . . . ?
C48 C47 C94 C51 -1.1(5) . . . . ?
C48 C47 B1 C58 14.4(4) . . . . ?
C48 C47 B1 C64 132.5(3) . . . . ?
C48 C47 B1 C52 -107.4(3) . . . . ?
N2 C6 C7 C8 -0.9(5) . . . . ?
N2 C10 C9 C8 0.1(5) . . . . ?
N2 C10 C11 N3 4.9(4) . . . . ?
N2 C10 C11 C12 -174.1(3) . . . . ?
N3 Co1 N2 C6 179.4(2) . . . . ?
N3 Co1 N2 C10 -1.7(2) . . . . ?
N3 Co1 N5 C25 92.9(2) . . . . ?
N3 Co1 N5 C21 -92.6(2) . . . . ?
N3 C11 C12 C13 1.4(5) . . . . ?
N6 Co1 N2 C6 -89.8(2) . . . . ?
N6 Co1 N2 C10 89.1(2) . . . . ?
N6 Co1 N5 C25 2.7(2) . . . . ?
N6 Co1 N5 C21 177.2(2) . . . . ?
N6 C26 C27 C28 0.0(5) . . . . ?
N1 Co1 N2 C6 -0.6(2) . . . . ?
N1 Co1 N2 C10 178.3(3) . . . . ?
N1 Co1 N5 C25 -86.5(2) . . . . ?
N1 Co1 N5 C21 88.0(2) . . . . ?
N1 C5 C6 N2 -4.3(4) . . . . ?
N1 C5 C6 C7 175.7(3) . . . . ?
N1 C5 C4 C3 -0.4(5) . . . . ?
N1 C1 C2 C3 0.0(6) . . . . ?
N5 C25 C26 N6 -2.3(4) . . . . ?
N5 C25 C26 C27 177.4(3) . . . . ?
N5 C25 C24 C23 -2.2(5) . . . . ?
N5 C21 C22 C23 -4.3(5) . . . . ?
N4 Co1 N2 C6 89.9(2) . . . . ?
N4 Co1 N2 C10 -91.2(2) . . . . ?
N4 Co1 N5 C25 -177.6(2) . . . . ?
N4 Co1 N5 C21 -3.1(2) . . . . ?
N4 C20 C21 N5 -6.1(4) . . . . ?
N4 C20 C21 C22 174.7(3) . . . . ?
N4 C20 C19 C18 -2.8(5) . . . . ?
N4 C16 C17 C18 -1.0(6) . . . . ?
N8 C40 C41 C42 -179.8(3) . . . . ?
N7 C34 C33 C32 178.1(3) . . . . ?
C49 C48 C47 C94 0.9(4) . . . . ?
C49 C48 C47 B1 176.7(3) . . . . ?
C49 C50 C51 C94 -0.9(5) . . . . ?
C25 N5 C21 C20 -179.6(3) . . . . ?
C25 N5 C21 C22 -0.4(4) . . . . ?
C25 C26 C27 C28 -179.6(3) . . . . ?
C26 N6 C30 C29 -1.0(5) . . . . ?
C26 C25 C24 C23 177.1(3) . . . . ?
C5 N1 C1 C2 -0.9(5) . . . . ?
C5 C6 C7 C8 179.0(3) . . . . ?
C6 N2 C10 C9 -3.4(5) . . . . ?
C6 N2 C10 C11 177.7(3) . . . . ?
C6 C5 C4 C3 -179.4(3) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
C35 C34 C33 C32 -2.7(5) . . . . ?
C87 C88 C89 C90 -0.7(5) . . . . ?
C87 C92 C91 C90 0.0(6) . . . . ?
C59 C58 C63 C62 1.3(5) . . . . ?
C59 C58 B1 C47 46.8(4) . . . . ?
C59 C58 B1 C64 -75.0(3) . . . . ?
C59 C58 B1 C52 164.9(3) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C69 C64 C65 C66 -1.1(5) . . . . ?
C69 C64 B1 C58 -68.5(4) . . . . ?
C69 C64 B1 C47 168.3(3) . . . . ?
C69 C64 B1 C52 51.9(4) . . . . ?
C69 C68 C67 C66 -1.3(5) . . . . ?
C64 C69 C68 C67 0.5(5) . . . . ?
C64 C65 C66 C67 0.3(6) . . . . ?
C38 C37 C42 C41 -0.2(5) . . . . ?
C38 C37 C23 C22 -31.3(5) . . . . ?
C38 C37 C23 C24 149.8(3) . . . . ?
C38 C39 C40 N8 -180.0(3) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C34 C33 C32 C31 0.9(5) . . . . ?
C20 N4 C16 C17 0.5(5) . . . . ?
C20 C21 C22 C23 174.8(3) . . . . ?
C20 C19 C18 C17 2.3(5) . . . . ?
C31 C8 C7 C6 175.5(3) . . . . ?
C57 C52 B1 C58 -51.1(4) . . . . ?
C57 C52 B1 C47 72.2(3) . . . . ?
C57 C52 B1 C64 -167.5(3) . . . . ?
C57 C56 C55 C54 -0.1(5) . . . . ?
C10 N2 C6 C5 -176.1(3) . . . . ?
C10 N2 C6 C7 3.8(5) . . . . ?
C10 C9 C8 C31 -175.1(3) . . . . ?
C10 C9 C8 C7 2.7(5) . . . . ?
C10 C11 C12 C13 -179.6(3) . . . . ?
C36 C35 C34 N7 -178.4(3) . . . . ?
C36 C35 C34 C33 2.3(5) . . . . ?
C36 C31 C8 C9 -26.0(5) . . . . ?
C36 C31 C8 C7 156.2(3) . . . . ?
C36 C31 C32 C33 1.2(5) . . . . ?
C13 C14 C15 N3 -0.3(6) . . . . ?
C9 C10 C11 N3 -173.9(3) . . . . ?
C9 C10 C11 C12 7.1(5) . . . . ?
C9 C8 C7 C6 -2.3(5) . . . . ?
C21 N5 C25 C26 -175.7(3) . . . . ?
C21 N5 C25 C24 3.6(4) . . . . ?
C21 C20 C19 C18 177.0(3) . . . . ?
C21 C22 C23 C37 -173.5(3) . . . . ?
C21 C22 C23 C24 5.5(4) . . . . ?
C29 C28 C27 C26 -1.0(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C37 C42 C41 C40 -0.4(5) . . . . ?
C37 C23 C24 C25 176.6(3) . . . . ?
C22 C23 C24 C25 -2.4(4) . . . . ?
C8 C31 C36 C35 176.7(3) . . . . ?
C8 C31 C32 C33 -177.0(3) . . . . ?
C54 C53 C52 C57 0.9(5) . . . . ?
C54 C53 C52 B1 176.5(3) . . . . ?
C42 C37 C23 C22 147.1(3) . . . . ?
C42 C37 C23 C24 -31.9(5) . . . . ?
C19 C20 C21 N5 174.0(3) . . . . ?
C19 C20 C21 C22 -5.1(5) . . . . ?
C88 C87 C92 C91 -1.8(5) . . . . ?
C88 C87 B2 C76 -100.0(3) . . . . ?
C88 C87 B2 C70 138.1(3) . . . . ?
C88 C87 B2 C82 21.2(4) . . . . ?
C88 C89 C90 C91 -1.2(5) . . . . ?
C4 C5 C6 N2 174.7(3) . . . . ?
C4 C5 C6 C7 -5.3(5) . . . . ?
C4 C3 C2 C1 0.6(6) . . . . ?
C65 C64 B1 C58 108.8(3) . . . . ?
C65 C64 B1 C47 -14.4(4) . . . . ?
C65 C64 B1 C52 -130.8(3) . . . . ?
C65 C66 C67 C68 0.9(6) . . . . ?
C93 C86 C85 C84 0.8(6) . . . . ?
C93 C82 C83 C84 -0.6(5) . . . . ?
C93 C82 B2 C87 67.0(4) . . . . ?
C93 C82 B2 C76 -175.5(3) . . . . ?
C93 C82 B2 C70 -55.5(4) . . . . ?
C16 N4 C20 C21 -178.5(3) . . . . ?
C16 N4 C20 C19 1.4(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C23 C37 C42 C41 -178.6(3) . . . . ?
C43 N7 C34 C35 -173.1(3) . . . . ?
C43 N7 C34 C33 6.1(5) . . . . ?
C68 C69 C64 C65 0.7(5) . . . . ?
C68 C69 C64 B1 178.2(3) . . . . ?
C1 N1 C5 C6 -179.9(3) . . . . ?
C1 N1 C5 C4 1.1(5) . . . . ?
C53 C54 C55 C56 0.1(5) . . . . ?
C53 C52 B1 C58 133.6(3) . . . . ?
C53 C52 B1 C47 -103.2(3) . . . . ?
C53 C52 B1 C64 17.1(4) . . . . ?
C63 C58 C59 C60 -1.1(5) . . . . ?
C63 C58 B1 C47 -140.3(3) . . . . ?
C63 C58 B1 C64 97.9(3) . . . . ?
C63 C58 B1 C52 -22.2(4) . . . . ?
C63 C62 C61 C60 0.4(5) . . . . ?
C11 N3 C15 C14 1.0(5) . . . . ?
C11 C10 C9 C8 178.8(3) . . . . ?
C52 C57 C56 C55 0.5(5) . . . . ?
C24 C25 C26 N6 178.4(3) . . . . ?
C24 C25 C26 C27 -1.9(5) . . . . ?
C86 C93 C82 C83 0.0(5) . . . . ?
C86 C93 C82 B2 178.1(3) . . . . ?
C86 C85 C84 C83 -1.4(6) . . . . ?
C50 C51 C94 C47 1.2(6) . . . . ?
C30 N6 C26 C25 -179.3(3) . . . . ?
C30 N6 C26 C27 0.9(4) . . . . ?
C30 C29 C28 C27 1.0(5) . . . . ?
C80 C79 C78 C77 -3.0(6) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
C32 C31 C8 C9 152.1(3) . . . . ?
C32 C31 C8 C7 -25.6(5) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C44 N7 C34 C35 19.3(5) . . . . ?
C44 N7 C34 C33 -161.5(4) . . . . ?
C14 C13 C12 C11 -0.6(6) . . . . ?
C56 C57 C52 C53 -0.9(5) . . . . ?
C56 C57 C52 B1 -176.7(3) . . . . ?
C39 C38 C37 C42 0.4(5) . . . . ?
C39 C38 C37 C23 178.8(3) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C70 C71 C72 C73 -0.9(6) . . . . ?
C70 C75 C74 C73 -1.1(6) . . . . ?
C82 C93 C86 C85 -0.1(5) . . . . ?
C82 C83 C84 C85 1.3(5) . . . . ?
C55 C54 C53 C52 -0.5(5) . . . . ?
C79 C80 C81 C76 1.0(5) . . . . ?
C79 C78 C77 C76 0.5(7) . . . . ?
C15 N3 C11 C10 179.3(3) . . . . ?
C15 N3 C11 C12 -1.6(5) . . . . ?
C28 C29 C30 N6 0.0(5) . . . . ?
C71 C70 B2 C87 -7.2(5) . . . . ?
C71 C70 B2 C76 -126.3(3) . . . . ?
C71 C70 B2 C82 113.0(4) . . . . ?
C71 C70 C75 C74 2.6(5) . . . . ?
C71 C72 C73 C74 2.5(6) . . . . ?
C61 C62 C63 C58 -1.0(5) . . . . ?
C83 C82 B2 C87 -115.0(3) . . . . ?
C83 C82 B2 C76 2.4(4) . . . . ?
C83 C82 B2 C70 122.4(3) . . . . ?
C92 C87 C88 C89 2.1(5) . . . . ?
C92 C87 B2 C76 75.7(4) . . . . ?
C92 C87 B2 C70 -46.2(4) . . . . ?
C92 C87 B2 C82 -163.1(3) . . . . ?
C92 C91 C90 C89 1.5(6) . . . . ?
C94 C47 B1 C58 -169.9(3) . . . . ?
C94 C47 B1 C64 -51.8(4) . . . . ?
C94 C47 B1 C52 68.3(4) . . . . ?
C81 C80 C79 C78 2.3(5) . . . . ?
C81 C76 B2 C87 62.2(4) . . . . ?
C81 C76 B2 C70 -174.1(3) . . . . ?
C81 C76 B2 C82 -57.9(4) . . . . ?
C81 C76 C77 C78 2.7(6) . . . . ?
C46 N8 C40 C39 -178.2(4) . . . . ?
C46 N8 C40 C41 2.4(5) . . . . ?
C72 C73 C74 C75 -1.5(6) . . . . ?
B1 C58 C59 C60 172.5(3) . . . . ?
B1 C58 C63 C62 -172.1(3) . . . . ?
B1 C47 C94 C51 -177.2(3) . . . . ?
B1 C64 C65 C66 -178.5(3) . . . . ?
C45 N8 C40 C39 -1.3(5) . . . . ?
C45 N8 C40 C41 179.3(4) . . . . ?
B2 C87 C88 C89 178.1(3) . . . . ?
B2 C87 C92 C91 -177.9(3) . . . . ?
B2 C76 C81 C80 178.3(3) . . . . ?
B2 C76 C77 C78 -179.1(4) . . . . ?
B2 C70 C71 C72 -178.1(3) . . . . ?
B2 C70 C75 C74 179.5(3) . . . . ?
B2 C82 C83 C84 -178.6(3) . . . . ?
C77 C76 C81 C80 -3.4(5) . . . . ?
C77 C76 B2 C87 -115.9(4) . . . . ?
C77 C76 B2 C70 7.8(5) . . . . ?
C77 C76 B2 C82 124.0(4) . . . . ?
C75 C70 C71 C72 -1.5(5) . . . . ?
C75 C70 B2 C87 176.2(3) . . . . ?
C75 C70 B2 C76 57.2(4) . . . . ?
C75 C70 B2 C82 -63.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
