#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:02:52 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716001
loop_
_publ_author_name
'Izumiyama, Naoki'
'Fujii, Shun'
'Kato, Kiichi'
'Tokunaga, Ryuya'
'Hayami, Shinya'
'Nakaya, Manabu'
_publ_section_title
;
 Spin-crossover cobalt(II) complexes exhibiting temperature- and
 concentration-dependent optical changes in solution.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9547
_journal_page_last               9553
_journal_paper_doi               10.1039/d4dt00433g
_journal_volume                  53
_journal_year                    2024
_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            'C120.3 H99.45 B2 Co N10.75 O1.05'
_chemical_formula_weight         1793.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-05 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                98.6460(10)
_cell_angle_beta                 112.5360(10)
_cell_angle_gamma                105.9460(10)
_cell_formula_units_Z            2
_cell_length_a                   15.9874(6)
_cell_length_b                   18.4762(8)
_cell_length_c                   19.2522(8)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.31
_cell_volume                     4836.7(3)
_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)'
_diffrn_ambient_temperature      100.00
_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_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_standards_number         0
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.068
_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_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0461
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14797
_reflns_number_total             16748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00433g2.cif
_cod_data_source_block           1_bph4_100k
_cod_depositor_comments
'Adding full bibliography for 7716001--7716004.cif.'
_cod_original_formula_sum        'C120.30 H99.45 B2 Co N10.75 O1.05'
_cod_database_code               7716001
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.883
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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
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_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_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) . . . . ?
