#------------------------------------------------------------------------------
#$Date: 2023-10-18 01:56:51 +0300 (Wed, 18 Oct 2023) $
#$Revision: 287011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714242.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_7714242
loop_
_publ_author_name
'C S, Akshaya Keerthi'
'Das, Sandip'
'kulbir, Kulbir'
'Bhardwaj, Prabhakar'
'Sk, Md Palashuddin'
'Kumar, Pankaj'
_publ_section_title
;
 Mechanistic Insights of Nitric Oxide Oxygenation (NOO) Reactions of
 {CrNO}5 & {CoNO}8
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03177B
_journal_year                    2023
_chemical_formula_moiety         'C20 H28 Co N6, 2(C24 H20 B)'
_chemical_formula_sum            'C68 H68 B2 Co N6'
_chemical_formula_weight         1049.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-10 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9696(16)
_cell_length_b                   37.384(3)
_cell_length_c                   18.0414(11)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    297.0
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      2.25
_cell_volume                     12196.2(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36861
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        24.430
_diffrn_reflns_theta_max         24.430
_diffrn_reflns_theta_min         1.985
_diffrn_source                   Mo
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.9487.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4440
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         13980
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0926P)²+1.2552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                11688
_reflns_number_total             13980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03177b2.cif
_cod_data_source_block           mo_co_2py_no3_0ma_a
_cod_original_cell_volume        12196.1(15)
_cod_database_code               7714242
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.81111
 0.18889
2. Uiso/Uaniso restraints and constraints
Uanis(Co1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C44) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(N9)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C43(H43A,H43B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C65(H65A,H65B), C66(H66A,H66B), C76(H76A,H76B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
 C62(H62), C63(H63), C64(H64), C69(H69), C70(H70), C71(H71), C72(H72), C79(H79),
  C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C96(H96),
  C97(H97), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103),
 C105(H105), C106(H106), C107(H107), C108(H108), C109(H109), C111(H111),
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117),
 C119(H119), C120(H120), C121(H121), C122(H122), C124(H124), C125(H125),
 C127(H127), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C133(H133), C134(H134), C135(H135), C136(H136)
3.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C68(H68A,H68B,H68C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,
 H77B,H77C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 1.41003(4) 0.38367(3) 1.17262(6) 0.0477(3) Uani 1 1 d . U . . .
Co2 Co 0.91892(5) 0.38454(3) 1.14499(6) 0.0523(3) Uani 1 1 d . . . . .
N1 N 1.4246(4) 0.44009(17) 1.1896(5) 0.0546(18) Uani 1 1 d . . . . .
N2 N 1.3219(4) 0.37784(17) 1.0066(5) 0.0497(17) Uani 1 1 d . . . . .
N3 N 1.3893(4) 0.32724(17) 1.1534(5) 0.0537(18) Uani 1 1 d . . . . .
N4 N 1.3206(4) 0.4004(2) 1.1582(6) 0.063(2) Uani 1 1 d . . . . .
N5 N 1.4926(5) 0.37778(19) 1.1652(6) 0.059(2) Uani 1 1 d . . . . .
N6 N 1.4895(5) 0.3799(2) 1.3352(8) 0.071(2) Uani 1 1 d . . . . .
N7 N 0.9395(4) 0.3287(2) 1.1666(6) 0.0611(19) Uani 1 1 d . . . . .
N8 N 1.0073(5) 0.4001(3) 1.1535(6) 0.078(2) Uani 1 1 d . . . . .
N9 N 1.0094(5) 0.3826(2) 1.3093(7) 0.081(3) Uani 1 1 d . U . . .
N10 N 0.8372(5) 0.3776(2) 0.9844(7) 0.072(2) Uani 1 1 d . . . . .
N11 N 0.9028(4) 0.44068(17) 1.1242(5) 0.0550(18) Uani 1 1 d . . . . .
N12 N 0.8402(5) 0.3803(2) 1.1544(7) 0.072(2) Uani 1 1 d . . . . .
C1 C 0.9841(6) 0.4409(3) 0.8720(8) 0.080(3) Uani 1 1 d . . . . .
H1 H 0.948254 0.427479 0.813522 0.096 Uiso 1 1 calc R U . . .
C2 C 0.9675(6) 0.4708(3) 0.8893(8) 0.088(3) Uani 1 1 d . . . . .
H2 H 0.918774 0.478714 0.841593 0.106 Uiso 1 1 calc R U . . .
C3 C 1.0849(5) 0.5615(2) 1.1313(7) 0.061(2) Uani 1 1 d . . . . .
H3 H 1.078731 0.568058 1.076128 0.073 Uiso 1 1 calc R U . . .
C4 C 1.0509(5) 0.5826(2) 1.1549(7) 0.061(2) Uani 1 1 d . . . . .
H4 H 1.024019 0.603019 1.117161 0.074 Uiso 1 1 calc R U . . .
C5 C 1.2268(5) 0.4822(2) 1.2524(6) 0.050(2) Uani 1 1 d . . . . .
C6 C 1.1942(5) 0.5225(2) 1.0437(7) 0.065(2) Uani 1 1 d . . . . .
H6 H 1.166481 0.502741 1.002895 0.078 Uiso 1 1 calc R U . . .
C7 C 1.2301(5) 0.5418(3) 1.0246(8) 0.075(3) Uani 1 1 d . . . . .
H7 H 1.228871 0.533877 0.974544 0.090 Uiso 1 1 calc R U . . .
C8 C 1.2127(5) 0.4481(3) 1.2708(7) 0.060(2) Uani 1 1 d . . . . .
H8 H 1.165050 0.438880 1.221897 0.072 Uiso 1 1 calc R U . . .
C9 C 1.1272(4) 0.5312(2) 1.1882(7) 0.049(2) Uani 1 1 d . . . . .
C10 C 1.2664(6) 0.4276(3) 1.3582(8) 0.068(3) Uani 1 1 d . . . . .
H10 H 1.254190 0.405326 1.365723 0.082 Uiso 1 1 calc R U . . .
C11 C 1.1967(5) 0.2768(2) 1.2631(6) 0.056(2) Uani 1 1 d . . . . .
C12 C 1.1083(5) 0.2001(2) 1.1900(7) 0.056(2) Uani 1 1 d . . . . .
H12 H 1.153435 0.198208 1.257553 0.067 Uiso 1 1 calc R U . . .
C13 C 1.0493(6) 0.1777(2) 1.1551(8) 0.065(3) Uani 1 1 d . . . . .
H13 H 1.056499 0.161778 1.200786 0.078 Uiso 1 1 calc R U . . .
C14 C 1.0717(7) 0.3303(3) 0.9682(9) 0.088(3) Uani 1 1 d . . . . .
H14 H 1.040735 0.349154 0.951782 0.105 Uiso 1 1 calc R U . . .
C15 C 1.0938(6) 0.3257(3) 0.9172(8) 0.084(3) Uani 1 1 d . . . . .
H15 H 1.075926 0.340946 0.863537 0.100 Uiso 1 1 calc R U . . .
C16 C 1.1407(6) 0.2995(3) 0.9441(8) 0.081(3) Uani 1 1 d . . . . .
H16 H 1.157224 0.297246 0.911263 0.097 Uiso 1 1 calc R U . . .
C17 C 1.1652(5) 0.2753(2) 1.0219(7) 0.067(3) Uani 1 1 d . . . . .
H17 H 1.196392 0.256761 1.037486 0.081 Uiso 1 1 calc R U . . .
C18 C 1.0969(6) 0.3062(3) 1.0453(8) 0.081(3) Uani 1 1 d . . . . .
H18 H 1.080613 0.309166 1.078190 0.098 Uiso 1 1 calc R U . . .
C19 C 1.2297(5) 0.1991(2) 1.1435(7) 0.058(2) Uani 1 1 d . . . . .
H19 H 1.183992 0.197718 1.076425 0.070 Uiso 1 1 calc R U . . .
C20 C 1.1447(4) 0.2780(2) 1.0764(6) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.4847(6) 0.5765(3) 0.4141(8) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.447988 0.592384 0.364222 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5526(6) 0.5750(3) 0.4408(7) 0.076(3) Uani 1 1 d . . . . .
H22 H 0.562370 0.590126 0.410423 0.091 Uiso 1 1 calc R U . . .
C23 C 0.6038(5) 0.5504(3) 0.5133(7) 0.068(3) Uani 1 1 d . . . . .
H23 H 0.647901 0.548907 0.528986 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7716(7) 0.5747(3) 0.8709(8) 0.083(3) Uani 1 1 d . . . . .
H24 H 0.761660 0.589051 0.902301 0.100 Uiso 1 1 calc R U . . .
C25 C 0.5950(5) 0.5274(2) 0.5653(6) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.7505(5) 0.4512(2) 0.6805(8) 0.067(3) Uani 1 1 d . . . . .
H26 H 0.778418 0.453554 0.750113 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6711(8) 0.4440(3) 0.4779(10) 0.092(3) Uani 1 1 d . . . . .
H27 H 0.642899 0.440520 0.408470 0.110 Uiso 1 1 calc R U . . .
C28 C 0.7284(5) 0.5281(2) 0.7459(6) 0.050(2) Uani 1 1 d . . . . .
C29 C 0.7184(5) 0.5503(2) 0.7973(7) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.674415 0.548688 0.781919 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6513(6) 0.4693(3) 0.5113(7) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.611412 0.484242 0.463036 0.088 Uiso 1 1 calc R U . . .
C31 C 1.1687(5) 0.2762(3) 1.3061(7) 0.070(3) Uani 1 1 d . . . . .
H31 H 1.133305 0.259068 1.283682 0.084 Uiso 1 1 calc R U . . .
C32 C 1.4673(5) 0.4602(2) 1.1858(7) 0.062(2) Uani 1 1 d . . . . .
H32 H 1.491594 0.449245 1.169687 0.074 Uiso 1 1 calc R U . . .
C33 C 1.4762(6) 0.4957(3) 1.2043(8) 0.081(3) Uani 1 1 d . . . . .
H33 H 1.507961 0.508425 1.203827 0.098 Uiso 1 1 calc R U . . .
C34 C 1.4395(7) 0.5127(3) 1.2232(9) 0.096(4) Uani 1 1 d . . . . .
H34 H 1.443963 0.537237 1.233969 0.115 Uiso 1 1 calc R U . . .
C35 C 1.3959(6) 0.4929(3) 1.2262(8) 0.079(3) Uani 1 1 d . . . . .
H35 H 1.369452 0.504117 1.238498 0.095 Uiso 1 1 calc R U . . .
C36 C 1.3896(5) 0.4565(2) 1.2116(7) 0.066(3) Uani 1 1 d . . . . .
C37 C 1.3317(5) 0.3420(2) 0.9839(6) 0.063(2) Uani 1 1 d . . . . .
H37A H 1.371295 0.342662 0.985365 0.076 Uiso 1 1 calc R U . . .
H37B H 1.286696 0.334981 0.915521 0.076 Uiso 1 1 calc R U . . .
C38 C 1.3496(5) 0.3149(2) 1.0587(6) 0.057(2) Uani 1 1 d . . . . .
C39 C 1.3267(5) 0.2798(3) 1.0313(8) 0.077(3) Uani 1 1 d . . . . .
H39 H 1.298762 0.272029 0.964542 0.092 Uiso 1 1 calc R U . . .
C40 C 1.3468(7) 0.2564(3) 1.1077(10) 0.089(3) Uani 1 1 d . . . . .
H40 H 1.331297 0.232695 1.092403 0.106 Uiso 1 1 calc R U . . .
C41 C 1.3885(6) 0.2688(3) 1.2023(9) 0.082(3) Uani 1 1 d . . . . .
H41 H 1.403293 0.253139 1.253616 0.098 Uiso 1 1 calc R U . . .
C42 C 1.4104(5) 0.3035(3) 1.2272(7) 0.072(3) Uani 1 1 d . . . . .
H42 H 1.439680 0.311197 1.294440 0.086 Uiso 1 1 calc R U . . .
C43 C 1.0797(6) 0.3839(3) 1.3296(9) 0.094(4) Uani 1 1 d . . . . .
H43A H 1.121846 0.389866 1.400780 0.113 Uiso 1 1 calc R U . . .
H43B H 1.088685 0.360810 1.315478 0.113 Uiso 1 1 calc R U . . .
C44 C 1.0074(7) 0.2808(3) 1.2901(10) 0.104(4) Uani 1 1 d . U . . .
H44 H 1.038484 0.272925 1.357517 0.125 Uiso 1 1 calc R U . . .
C45 C 1.5919(6) 0.3737(3) 1.1600(10) 0.087(3) Uani 1 1 d . . . . .
H45A H 1.571834 0.362152 1.097843 0.130 Uiso 1 1 calc R U . . .
H45B H 1.632282 0.359821 1.217634 0.130 Uiso 1 1 calc R U . . .
H45C H 1.609393 0.397123 1.163392 0.130 Uiso 1 1 calc R U . . .
C46 C 0.9835(6) 0.3174(3) 1.2644(9) 0.081(3) Uani 1 1 d . . . . .
C47 C 0.9365(6) 0.4573(3) 1.1022(8) 0.069(3) Uani 1 1 d . . . . .
C48 C 1.3452(5) 0.4335(3) 1.2194(7) 0.070(3) Uani 1 1 d . . . . .
H48A H 1.374619 0.427207 1.290522 0.084 Uiso 1 1 calc R U . . .
H48B H 1.302270 0.446711 1.195512 0.084 Uiso 1 1 calc R U . . .
C49 C 1.2576(5) 0.4088(3) 1.0483(7) 0.070(3) Uani 1 1 d . . . . .
H49A H 1.264825 0.432033 1.032539 0.084 Uiso 1 1 calc R U . . .
H49B H 1.211963 0.409432 1.033022 0.084 Uiso 1 1 calc R U . . .
C50 C 1.2524(5) 0.3797(2) 0.9826(7) 0.063(2) Uani 1 1 d . . . . .
H50A H 1.242597 0.356640 0.995945 0.075 Uiso 1 1 calc R U . . .
H50B H 1.211869 0.385158 0.910600 0.075 Uiso 1 1 calc R U . . .
C51 C 0.8506(5) 0.2984(3) 1.3465(6) 0.096(3) Uani 1 1 d . . . . .
H51 H 0.824235 0.319691 1.318372 0.115 Uiso 1 1 calc R U . . .
C52 C 1.1006(4) 0.2249(2) 1.1256(6) 0.050(2) Uani 1 1 d . . . . .
C53 C 0.9273(7) 0.2998(4) 1.4202(8) 0.122(4) Uani 1 1 d . . . . .
H53 H 0.951115 0.321888 1.442572 0.146 Uiso 1 1 calc R U . . .
C54 C 0.9686(7) 0.2687(6) 1.4604(10) 0.138(7) Uani 1 1 d . . . . .
H54 H 1.019842 0.269198 1.505104 0.165 Uiso 1 1 calc R U . . .
C55 C 0.8559(5) 0.2363(3) 1.3610(7) 0.072(3) Uani 1 1 d . . . . .
H55 H 0.833722 0.213992 1.344337 0.086 Uiso 1 1 calc R U . . .
C56 C 0.9321(6) 0.2382(4) 1.4327(7) 0.106(3) Uani 1 1 d . . . . .
H56 H 0.958928 0.217064 1.462940 0.127 Uiso 1 1 calc R U . . .
C57 C 1.5354(6) 0.3769(2) 1.1619(8) 0.059(2) Uani 1 1 d . . . . .
C58 C 1.5374(6) 0.3779(2) 1.4214(8) 0.055(2) Uani 1 1 d . . . . .
C59 C 1.5979(6) 0.3753(3) 1.5309(7) 0.078(3) Uani 1 1 d . . . . .
H59A H 1.643941 0.376976 1.548662 0.117 Uiso 1 1 calc R U . . .
H59B H 1.595339 0.352820 1.553966 0.117 Uiso 1 1 calc R U . . .
H59C H 1.594581 0.394482 1.563090 0.117 Uiso 1 1 calc R U . . .
C60 C 1.3224(6) 0.4056(3) 0.9447(7) 0.076(3) Uani 1 1 d . . . . .
H60A H 1.308315 0.428522 0.950749 0.115 Uiso 1 1 calc R U . . .
H60B H 1.288008 0.398591 0.874013 0.115 Uiso 1 1 calc R U . . .
H60C H 1.371150 0.407171 0.970388 0.115 Uiso 1 1 calc R U . . .
C61 C 1.2978(6) 0.3726(3) 1.1961(9) 0.077(3) Uani 1 1 d . . . . .
H61A H 1.267469 0.354516 1.144799 0.115 Uiso 1 1 calc R U . . .
H61B H 1.270455 0.384373 1.208592 0.115 Uiso 1 1 calc R U . . .
H61C H 1.341298 0.361812 1.258228 0.115 Uiso 1 1 calc R U . . .
C62 C 0.9843(7) 0.2584(4) 1.2162(11) 0.108(4) Uani 1 1 d . U . . .
H62 H 0.997151 0.234420 1.232803 0.130 Uiso 1 1 calc R U . . .
C63 C 0.9451(9) 0.2680(4) 1.1223(12) 0.125(5) Uani 1 1 d . . . . .
H63 H 0.931494 0.252130 1.071995 0.150 Uiso 1 1 calc R U . . .
C64 C 0.9243(7) 0.3047(3) 1.1021(10) 0.104(4) Uani 1 1 d . . . . .
H64 H 0.896804 0.312478 1.035376 0.125 Uiso 1 1 calc R U . . .
C65 C 1.0701(6) 0.4102(3) 1.2653(9) 0.092(3) Uani 1 1 d . . . . .
H65A H 1.115481 0.412745 1.280493 0.110 Uiso 1 1 calc R U . . .
H65B H 1.059266 0.433013 1.278188 0.110 Uiso 1 1 calc R U . . .
C66 C 1.0045(6) 0.3454(3) 1.3413(8) 0.088(3) Uani 1 1 d . U . . .
H66A H 1.051772 0.339279 1.408383 0.106 Uiso 1 1 calc R U . . .
H66B H 0.967727 0.345886 1.345415 0.106 Uiso 1 1 calc R U . . .
C67 C 0.7915(6) 0.3765(2) 0.8991(8) 0.064(3) Uani 1 1 d . . . . .
C68 C 0.7334(6) 0.3758(3) 0.7890(7) 0.073(3) Uani 1 1 d . . . . .
H68A H 0.754125 0.370339 0.761052 0.109 Uiso 1 1 calc R U . . .
H68B H 0.709594 0.398705 0.764417 0.109 Uiso 1 1 calc R U . . .
H68C H 0.697862 0.357784 0.768128 0.109 Uiso 1 1 calc R U . . .
C69 C 0.9319(8) 0.4943(3) 1.0846(9) 0.097(4) Uani 1 1 d . . . . .
H69 H 0.956407 0.504887 1.068388 0.116 Uiso 1 1 calc R U . . .
C70 C 0.8893(7) 0.5142(3) 1.0923(9) 0.095(4) Uani 1 1 d . . . . .
H70 H 0.886052 0.538901 1.083475 0.114 Uiso 1 1 calc R U . . .
C71 C 0.8503(7) 0.4970(3) 1.1136(8) 0.089(3) Uani 1 1 d . . . . .
H71 H 0.820362 0.509779 1.117503 0.107 Uiso 1 1 calc R U . . .
C72 C 0.8594(6) 0.4598(3) 1.1285(8) 0.085(3) Uani 1 1 d . . . . .
H72 H 0.834266 0.447791 1.142009 0.102 Uiso 1 1 calc R U . . .
C73 C 0.7930(6) 0.3785(2) 1.1530(7) 0.060(3) Uani 1 1 d . . . . .
C74 C 0.7353(5) 0.3785(2) 1.1537(8) 0.069(3) Uani 1 1 d . . . . .
H74A H 0.690353 0.387534 1.089651 0.104 Uiso 1 1 calc R U . . .
H74B H 0.749928 0.393341 1.208479 0.104 Uiso 1 1 calc R U . . .
H74C H 0.727442 0.354471 1.163451 0.104 Uiso 1 1 calc R U . . .
C75 C 1.0284(8) 0.3754(3) 1.1208(11) 0.111(4) Uani 1 1 d . . . . .
H75A H 1.027592 0.351814 1.141230 0.166 Uiso 1 1 calc R U . . .
H75B H 1.077543 0.380768 1.150899 0.166 Uiso 1 1 calc R U . . .
H75C H 0.994834 0.376335 1.047591 0.166 Uiso 1 1 calc R U . . .
C76 C 0.9808(7) 0.4332(3) 1.0916(10) 0.093(3) Uani 1 1 d . . . . .
H76A H 0.949947 0.426884 1.020159 0.112 Uiso 1 1 calc R U . . .
H76B H 1.023044 0.446474 1.113143 0.112 Uiso 1 1 calc R U . . .
C77 C 1.0118(7) 0.4098(4) 1.3627(9) 0.110(4) Uani 1 1 d . . . . .
H77A H 1.007971 0.432402 1.334103 0.165 Uiso 1 1 calc R U . . .
H77B H 1.057622 0.408764 1.433208 0.165 Uiso 1 1 calc R U . . .
H77C H 0.971292 0.407268 1.358143 0.165 Uiso 1 1 calc R U . . .
C78 C 1.0958(4) 0.4808(2) 1.0543(6) 0.048(2) Uani 1 1 d . . . . .
C79 C 1.1102(5) 0.4495(2) 1.0307(7) 0.063(2) Uani 1 1 d . . . . .
H79 H 1.158826 0.441429 1.076397 0.075 Uiso 1 1 calc R U . . .
C80 C 1.0589(6) 0.4297(3) 0.9459(8) 0.075(3) Uani 1 1 d . . . . .
H80 H 1.072854 0.408549 0.935996 0.090 Uiso 1 1 calc R U . . .
C81 C 1.0219(5) 0.4921(3) 0.9798(7) 0.068(3) Uani 1 1 d . . . . .
H81 H 1.007802 0.513383 0.988842 0.081 Uiso 1 1 calc R U . . .
C82 C 1.1974(4) 0.5314(2) 1.1222(6) 0.046(2) Uani 1 1 d . . . . .
C83 C 1.2684(5) 0.5729(2) 1.0782(8) 0.071(3) Uani 1 1 d . . . . .
H83 H 1.290254 0.586859 1.062458 0.085 Uiso 1 1 calc R U . . .
C84 C 1.2723(6) 0.5817(2) 1.1536(8) 0.071(3) Uani 1 1 d . . . . .
H84 H 1.299983 0.601533 1.194026 0.085 Uiso 1 1 calc R U . . .
C85 C 1.2366(5) 0.5623(2) 1.1730(7) 0.056(2) Uani 1 1 d . . . . .
H85 H 1.239025 0.570541 1.223901 0.068 Uiso 1 1 calc R U . . .
C86 C 1.3350(6) 0.4401(3) 1.4307(8) 0.078(3) Uani 1 1 d . . . . .
H86 H 1.370663 0.426817 1.489807 0.094 Uiso 1 1 calc R U . . .
C87 C 1.3530(5) 0.4737(3) 1.4166(7) 0.074(3) Uani 1 1 d . . . . .
H87 H 1.400896 0.482544 1.465969 0.089 Uiso 1 1 calc R U . . .
C88 C 1.3006(5) 0.4925(3) 1.3319(7) 0.061(2) Uani 1 1 d . . . . .
H88 H 1.314492 0.514482 1.325127 0.074 Uiso 1 1 calc R U . . .
C89 C 1.1326(5) 0.5234(2) 1.2670(7) 0.063(3) Uani 1 1 d . . . . .
H89 H 1.158725 0.502972 1.305308 0.076 Uiso 1 1 calc R U . . .
C90 C 1.1015(6) 0.5441(3) 1.2946(8) 0.079(3) Uani 1 1 d . . . . .
H90 H 1.110480 0.538344 1.352591 0.095 Uiso 1 1 calc R U . . .
C91 C 1.0591(6) 0.5719(3) 1.2369(8) 0.076(3) Uani 1 1 d . . . . .
H91 H 1.034606 0.584288 1.250870 0.091 Uiso 1 1 calc R U . . .
C92 C 0.6903(4) 0.28601(17) 1.1234(6) 0.0568(18) Uani 1 1 d . . . . .
C93 C 0.6192(5) 0.3008(2) 1.0503(6) 0.076(2) Uani 1 1 d . . . . .
H93 H 0.589053 0.300719 1.063214 0.091 Uiso 1 1 calc R U . . .
C94 C 0.5933(6) 0.3150(3) 0.9633(8) 0.096(4) Uani 1 1 d . . . . .
H94 H 0.545758 0.324488 0.917674 0.115 Uiso 1 1 calc R U . . .
C95 C 0.6348(9) 0.3163(4) 0.9377(9) 0.119(5) Uani 1 1 d . . . . .
H95 H 0.615734 0.326247 0.876268 0.143 Uiso 1 1 calc R U . . .
C96 C 0.7042(7) 0.3023(3) 1.0058(8) 0.096(3) Uani 1 1 d . . . . .
H96 H 0.733947 0.302963 0.992193 0.115 Uiso 1 1 calc R U . . .
C97 C 0.7314(6) 0.2866(3) 1.0993(7) 0.078(3) Uani 1 1 d . . . . .
H97 H 0.778403 0.276568 1.144627 0.093 Uiso 1 1 calc R U . . .
C98 C 0.6880(5) 0.2830(2) 1.2721(6) 0.063(2) Uani 1 1 d . . . . .
C99 C 0.7295(6) 0.3045(3) 1.3613(7) 0.085(3) Uani 1 1 d . . . . .
H99 H 0.778790 0.309244 1.397253 0.101 Uiso 1 1 calc R U . . .
C100 C 0.7009(10) 0.3181(4) 1.3953(9) 0.118(5) Uani 1 1 d . . . . .
H100 H 0.731708 0.331918 1.454496 0.142 Uiso 1 1 calc R U . . .
C101 C 0.6301(11) 0.3135(4) 1.3508(11) 0.145(7) Uani 1 1 d . . . . .
H101 H 0.612395 0.323656 1.377436 0.174 Uiso 1 1 calc R U . . .
C102 C 0.5856(7) 0.2926(3) 1.2622(10) 0.099(3) Uani 1 1 d . . . . .
H102 H 0.536568 0.288296 1.228271 0.119 Uiso 1 1 calc R U . . .
C103 C 0.6140(5) 0.2783(3) 1.2250(8) 0.074(3) Uani 1 1 d . . . . .
H103 H 0.582666 0.264724 1.165328 0.088 Uiso 1 1 calc R U . . .
C104 C 0.6928(3) 0.22270(18) 1.1940(5) 0.0562(18) Uani 1 1 d . . . . .
C105 C 0.6697(4) 0.2018(2) 1.2309(6) 0.066(2) Uani 1 1 d . . . . .
H105 H 0.666739 0.212262 1.274719 0.079 Uiso 1 1 calc R U . . .
C106 C 0.6509(6) 0.1660(3) 1.2061(8) 0.076(3) Uani 1 1 d . . . . .
H106 H 0.632187 0.153471 1.228534 0.091 Uiso 1 1 calc R U . . .
C107 C 0.6600(8) 0.1497(2) 1.1496(12) 0.094(3) Uani 1 1 d . . . . .
H107 H 0.653574 0.125103 1.139638 0.113 Uiso 1 1 calc R U . . .
C108 C 0.6790(6) 0.1697(3) 1.1059(8) 0.086(3) Uani 1 1 d . . . . .
H108 H 0.680574 0.159009 1.060933 0.103 Uiso 1 1 calc R U . . .
C109 C 0.6955(5) 0.2053(2) 1.1292(7) 0.075(2) Uani 1 1 d . . . . .
H109 H 0.709050 0.218248 1.100201 0.090 Uiso 1 1 calc R U . . .
C110 C 0.8110(4) 0.2661(2) 1.3127(5) 0.0628(19) Uani 1 1 d . . . . .
C111 C 1.0323(5) 0.2250(2) 1.0257(6) 0.060(2) Uani 1 1 d . . . . .
H111 H 1.024286 0.240427 0.978399 0.072 Uiso 1 1 calc R U . . .
C112 C 0.9745(5) 0.2024(3) 0.9941(7) 0.074(3) Uani 1 1 d . . . . .
H112 H 0.929098 0.204027 0.926749 0.088 Uiso 1 1 calc R U . . .
C113 C 0.9818(5) 0.1787(3) 1.0562(7) 0.068(3) Uani 1 1 d . . . . .
H113 H 0.943201 0.163696 1.033616 0.082 Uiso 1 1 calc R U . . .
C114 C 1.1904(7) 0.3001(3) 1.3823(9) 0.092(3) Uani 1 1 d . . . . .
H114 H 1.171533 0.298081 1.412117 0.110 Uiso 1 1 calc R U . . .
C115 C 1.2415(7) 0.3272(3) 1.4131(9) 0.092(4) Uani 1 1 d . . . . .
H115 H 1.254977 0.344377 1.460724 0.111 Uiso 1 1 calc R U . . .
C116 C 1.2703(6) 0.3276(3) 1.3716(10) 0.099(4) Uani 1 1 d . . . . .
H116 H 1.306476 0.344364 1.394477 0.119 Uiso 1 1 calc R U . . .
C117 C 1.2480(5) 0.3043(3) 1.2976(8) 0.078(3) Uani 1 1 d . . . . .
H117 H 1.267221 0.306398 1.268354 0.093 Uiso 1 1 calc R U . . .
C118 C 1.2394(5) 0.2247(2) 1.2108(7) 0.054(2) Uani 1 1 d . . . . .
C119 C 1.2853(6) 0.1764(3) 1.1738(8) 0.070(3) Uani 1 1 d . . . . .
H119 H 1.276815 0.160288 1.127455 0.084 Uiso 1 1 calc R U . . .
C120 C 1.3528(6) 0.1776(3) 1.2721(9) 0.077(3) Uani 1 1 d . . . . .
H120 H 1.390605 0.162459 1.292892 0.093 Uiso 1 1 calc R U . . .
C121 C 1.3646(5) 0.2018(3) 1.3408(7) 0.073(3) Uani 1 1 d . . . . .
H121 H 1.410526 0.202699 1.407795 0.088 Uiso 1 1 calc R U . . .
C122 C 1.3100(5) 0.2239(3) 1.3112(7) 0.062(2) Uani 1 1 d . . . . .
H122 H 1.319400 0.239439 1.359406 0.075 Uiso 1 1 calc R U . . .
C123 C 0.6881(5) 0.4736(2) 0.6129(7) 0.052(2) Uani 1 1 d . . . . .
C124 C 0.7356(8) 0.4235(3) 0.5529(11) 0.089(4) Uani 1 1 d . . . . .
H124 H 0.752274 0.407560 0.532917 0.107 Uiso 1 1 calc R U . . .
C125 C 0.7727(6) 0.4267(3) 0.6518(9) 0.071(3) Uani 1 1 d . . . . .
H125 H 0.813301 0.412149 0.700327 0.085 Uiso 1 1 calc R U . . .
C126 C 0.6363(5) 0.4746(2) 0.6984(7) 0.059(2) Uani 1 1 d . . . . .
C127 C 0.6747(6) 0.4696(3) 0.8007(8) 0.075(3) Uani 1 1 d . . . . .
H127 H 0.717851 0.482529 0.850205 0.090 Uiso 1 1 calc R U . . .
C128 C 0.6497(7) 0.4450(3) 0.8321(9) 0.086(3) Uani 1 1 d . . . . .
H128 H 0.674542 0.444021 0.900913 0.103 Uiso 1 1 calc R U . . .
C129 C 0.5929(7) 0.4237(3) 0.7674(11) 0.084(3) Uani 1 1 d . . . . .
H129 H 0.579737 0.406756 0.790087 0.101 Uiso 1 1 calc R U . . .
C130 C 0.5541(6) 0.4272(3) 0.6665(10) 0.076(3) Uani 1 1 d . . . . .
H130 H 0.512273 0.413206 0.619297 0.091 Uiso 1 1 calc R U . . .
C131 C 0.5759(4) 0.4520(2) 0.6303(7) 0.057(2) Uani 1 1 d . . . . .
H131 H 0.549357 0.453003 0.560868 0.069 Uiso 1 1 calc R U . . .
C132 C 0.8358(7) 0.5784(3) 0.8982(8) 0.078(3) Uani 1 1 d . . . . .
H132 H 0.870427 0.595042 0.947495 0.094 Uiso 1 1 calc R U . . .
C133 C 0.8504(5) 0.5563(3) 0.8504(8) 0.079(3) Uani 1 1 d . . . . .
H133 H 0.895611 0.557881 0.869143 0.095 Uiso 1 1 calc R U . . .
C134 C 0.7973(5) 0.5324(2) 0.7756(7) 0.062(2) Uani 1 1 d . . . . .
H134 H 0.807368 0.518493 0.743607 0.074 Uiso 1 1 calc R U . . .
C135 C 0.5274(5) 0.5307(2) 0.5355(7) 0.060(2) Uani 1 1 d . . . . .
H135 H 0.517274 0.516078 0.566229 0.073 Uiso 1 1 calc R U . . .
C136 C 0.4736(6) 0.5549(3) 0.4611(8) 0.078(3) Uani 1 1 d . . . . .
H136 H 0.428967 0.556082 0.444032 0.094 Uiso 1 1 calc R U . . .
B1 B 1.1626(7) 0.50637(15) 1.1548(9) 0.0491(15) Uani 1 1 d . . . . .
B2 B 0.7204(4) 0.2650(2) 1.2265(6) 0.056(2) Uani 1 1 d . . . . .
B3 B 1.1701(7) 0.25131(17) 1.1685(9) 0.0561(18) Uani 1 1 d . . . . .
B4 B 0.6625(7) 0.50086(16) 0.6560(9) 0.0495(14) Uani 1 1 d . . . . .
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'
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 N2 102.0(2) . . ?
N1 Co1 N3 176.6(3) . . ?
N1 Co1 N4 77.8(3) . . ?
N1 Co1 N5 91.9(3) . . ?
N1 Co1 N6 87.8(3) . . ?
N3 Co1 N2 77.1(3) . . ?
N3 Co1 N4 98.8(3) . . ?
N3 Co1 N5 91.3(3) . . ?
N4 Co1 N2 83.3(3) . . ?
N4 Co1 N5 166.6(3) . . ?
N5 Co1 N2 90.4(3) . . ?
N6 Co1 N2 169.5(3) . . ?
N6 Co1 N3 92.9(3) . . ?
N6 Co1 N4 95.1(3) . . ?
N6 Co1 N5 93.2(3) . . ?
N7 Co2 N8 98.3(3) . . ?
N7 Co2 N9 79.8(3) . . ?
N9 Co2 N8 82.1(3) . . ?
N10 Co2 N7 90.8(3) . . ?
N10 Co2 N8 95.9(4) . . ?
N10 Co2 N9 169.9(3) . . ?
N10 Co2 N11 89.6(3) . . ?
N11 Co2 N7 177.2(3) . . ?
N11 Co2 N8 79.0(3) . . ?
N11 Co2 N9 99.6(3) . . ?
N12 Co2 N7 91.8(3) . . ?
N12 Co2 N8 167.3(4) . . ?
N12 Co2 N9 92.2(4) . . ?
N12 Co2 N10 91.7(4) . . ?
N12 Co2 N11 90.9(3) . . ?
C32 N1 Co1 127.7(6) . . ?
C36 N1 Co1 114.6(6) . . ?
C36 N1 C32 117.6(7) . . ?
C37 N2 Co1 105.6(4) . . ?
C37 N2 C50 110.4(7) . . ?
C37 N2 C60 109.1(7) . . ?
C50 N2 Co1 105.5(5) . . ?
C50 N2 C60 110.8(7) . . ?
C60 N2 Co1 115.2(5) . . ?
C38 N3 Co1 115.6(6) . . ?
C38 N3 C42 118.0(7) . . ?
C42 N3 Co1 126.3(6) . . ?
C48 N4 Co1 106.9(5) . . ?
C48 N4 C49 109.5(7) . . ?
C48 N4 C61 108.7(7) . . ?
C49 N4 Co1 106.1(5) . . ?
C49 N4 C61 110.9(7) . . ?
C61 N4 Co1 114.6(6) . . ?
C57 N5 Co1 175.8(7) . . ?
C58 N6 Co1 172.7(9) . . ?
C46 N7 Co2 114.9(7) . . ?
C64 N7 Co2 128.9(7) . . ?
C64 N7 C46 115.4(9) . . ?
C65 N8 Co2 103.1(6) . . ?
C75 N8 Co2 117.3(9) . . ?
C75 N8 C65 112.6(10) . . ?
C75 N8 C76 109.9(9) . . ?
C76 N8 Co2 105.4(6) . . ?
C76 N8 C65 107.9(9) . . ?
C43 N9 Co2 105.7(7) . . ?
C43 N9 C66 108.4(8) . . ?
C66 N9 Co2 105.4(6) . . ?
C77 N9 Co2 115.8(8) . . ?
C77 N9 C43 108.8(9) . . ?
C77 N9 C66 112.4(10) . . ?
C67 N10 Co2 174.1(8) . . ?
C47 N11 Co2 116.1(6) . . ?
C47 N11 C72 118.5(8) . . ?
C72 N11 Co2 125.3(7) . . ?
C73 N12 Co2 175.6(9) . . ?
C2 C1 H1 121.3 . . ?
C2 C1 C80 117.3(10) . . ?
C80 C1 H1 121.3 . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C81 122.5(10) . . ?
C81 C2 H2 118.8 . . ?
C4 C3 H3 118.8 . . ?
C9 C3 H3 118.8 . . ?
C9 C3 C4 122.3(8) . . ?
C3 C4 H4 120.9 . . ?
C91 C4 C3 118.2(8) . . ?
C91 C4 H4 120.9 . . ?
C8 C5 B1 122.6(8) . . ?
C88 C5 C8 111.9(8) . . ?
C88 C5 B1 125.4(8) . . ?
C7 C6 H6 118.7 . . ?
C7 C6 C82 122.7(9) . . ?
C82 C6 H6 118.7 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C83 121.5(9) . . ?
C83 C7 H7 119.2 . . ?
C5 C8 H8 118.2 . . ?
C10 C8 C5 123.7(9) . . ?
C10 C8 H8 118.2 . . ?
C3 C9 B1 120.6(8) . . ?
C89 C9 C3 114.7(8) . . ?
C89 C9 B1 124.5(8) . . ?
C8 C10 H10 119.9 . . ?
C86 C10 C8 120.1(10) . . ?
C86 C10 H10 119.9 . . ?
C31 C11 C117 115.5(9) . . ?
C31 C11 B3 125.9(8) . . ?
C117 C11 B3 118.4(9) . . ?
C13 C12 H12 119.3 . . ?
C52 C12 H12 119.3 . . ?
C52 C12 C13 121.4(8) . . ?
C12 C13 H13 118.8 . . ?
C113 C13 C12 122.5(9) . . ?
C113 C13 H13 118.8 . . ?
C15 C14 H14 120.8 . . ?
C15 C14 C18 118.3(10) . . ?
C18 C14 H14 120.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(10) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 118.6 . . ?
C20 C17 C16 122.8(9) . . ?
C20 C17 H17 118.6 . . ?
C14 C18 H18 117.7 . . ?
C20 C18 C14 124.6(10) . . ?
C20 C18 H18 117.7 . . ?
C118 C19 H19 118.7 . . ?
C119 C19 H19 118.7 . . ?
C119 C19 C118 122.7(9) . . ?
C17 C20 B3 126.8(8) . . ?
C18 C20 C17 113.6(8) . . ?
C18 C20 B3 119.6(8) . . ?
C22 C21 H21 120.4 . . ?
C136 C21 H21 120.4 . . ?
C136 C21 C22 119.2(10) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.6(10) . . ?
C23 C22 H22 121.2 . . ?
C22 C23 H23 117.4 . . ?
C22 C23 C25 125.2(9) . . ?
C25 C23 H23 117.4 . . ?
C29 C24 H24 118.6 . . ?
C132 C24 H24 118.6 . . ?
C132 C24 C29 122.8(11) . . ?
C23 C25 B4 120.8(8) . . ?
C135 C25 C23 113.6(8) . . ?
C135 C25 B4 125.6(9) . . ?
C123 C26 H26 117.5 . . ?
C125 C26 H26 117.5 . . ?
C125 C26 C123 125.0(10) . . ?
C30 C27 H27 121.1 . . ?
C30 C27 C124 117.8(10) . . ?
C124 C27 H27 121.1 . . ?
C29 C28 C134 114.4(8) . . ?
C29 C28 B4 120.6(8) . . ?
C134 C28 B4 125.0(8) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 C24 122.4(9) . . ?
C28 C29 H29 118.8 . . ?
C27 C30 H30 118.4 . . ?
C123 C30 C27 123.2(10) . . ?
C123 C30 H30 118.4 . . ?
C11 C31 H31 118.3 . . ?
C11 C31 C114 123.4(9) . . ?
C114 C31 H31 118.3 . . ?
N1 C32 H32 118.7 . . ?
N1 C32 C33 122.7(9) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(10) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.7(10) . . ?
C35 C34 H34 121.2 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.7(9) . . ?
C36 C35 H35 119.2 . . ?
N1 C36 C35 120.0(9) . . ?
N1 C36 C48 116.7(8) . . ?
C35 C36 C48 123.3(9) . . ?
N2 C37 H37A 109.3 . . ?
N2 C37 H37B 109.3 . . ?
N2 C37 C38 111.7(6) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
N3 C38 C37 114.8(7) . . ?
N3 C38 C39 123.1(9) . . ?
C39 C38 C37 122.1(8) . . ?
C38 C39 H39 121.2 . . ?
C38 C39 C40 117.6(9) . . ?
C40 C39 H39 121.2 . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.5(9) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 118.7 . . ?
C40 C41 C42 122.6(10) . . ?
C42 C41 H41 118.7 . . ?
N3 C42 H42 120.0 . . ?
C41 C42 N3 120.0(9) . . ?
C41 C42 H42 120.0 . . ?
N9 C43 H43A 110.1 . . ?
N9 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C65 C43 N9 108.1(10) . . ?
C65 C43 H43A 110.1 . . ?
C65 C43 H43B 110.1 . . ?
C46 C44 H44 120.6 . . ?
C62 C44 H44 120.6 . . ?
C62 C44 C46 118.8(12) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C57 C45 H45A 109.5 . . ?
C57 C45 H45B 109.5 . . ?
C57 C45 H45C 109.5 . . ?
N7 C46 C44 120.0(10) . . ?
N7 C46 C66 116.1(9) . . ?
C44 C46 C66 123.9(10) . . ?
N11 C47 C69 124.5(10) . . ?
N11 C47 C76 115.3(8) . . ?
C69 C47 C76 120.1(9) . . ?
N4 C48 C36 111.4(7) . . ?
N4 C48 H48A 109.3 . . ?
N4 C48 H48B 109.3 . . ?
C36 C48 H48A 109.3 . . ?
C36 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
N4 C49 H49A 109.9 . . ?
N4 C49 H49B 109.9 . . ?
N4 C49 C50 109.1(7) . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 H49A 109.9 . . ?
C50 C49 H49B 109.9 . . ?
N2 C50 C49 110.4(7) . . ?
N2 C50 H50A 109.6 . . ?
N2 C50 H50B 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C53 C51 H51 118.6 . . ?
C53 C51 C110 122.9(10) . . ?
C110 C51 H51 118.6 . . ?
C12 C52 B3 120.6(7) . . ?
C111 C52 C12 115.2(8) . . ?
C111 C52 B3 124.2(8) . . ?
C51 C53 H53 119.8 . . ?
C54 C53 C51 120.4(12) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 121.4 . . ?
C56 C54 C53 117.2(11) . . ?
C56 C54 H54 121.4 . . ?
C56 C55 H55 118.4 . . ?
C56 C55 C110 123.2(10) . . ?
C110 C55 H55 118.4 . . ?
C54 C56 C55 122.8(12) . . ?
C54 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
N5 C57 C45 176.7(11) . . ?
N6 C58 C59 179.5(13) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N2 C60 H60A 109.5 . . ?
N2 C60 H60B 109.5 . . ?
N2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C61 H61A 109.5 . . ?
N4 C61 H61B 109.5 . . ?
N4 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C44 C62 H62 118.1 . . ?
C63 C62 C44 123.9(15) . . ?
C63 C62 H62 118.1 . . ?
C62 C63 H63 122.7 . . ?
C62 C63 C64 114.5(13) . . ?
C64 C63 H63 122.7 . . ?
N7 C64 C63 127.2(12) . . ?
N7 C64 H64 116.4 . . ?
C63 C64 H64 116.4 . . ?
N8 C65 H65A 109.5 . . ?
N8 C65 H65B 109.5 . . ?
C43 C65 N8 110.7(9) . . ?
C43 C65 H65A 109.5 . . ?
C43 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N9 C66 H66A 109.6 . . ?
N9 C66 H66B 109.6 . . ?
C46 C66 N9 110.2(9) . . ?
C46 C66 H66A 109.6 . . ?
C46 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
N10 C67 C68 178.7(12) . . ?
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 . . ?
C47 C69 H69 121.4 . . ?
C70 C69 C47 117.2(11) . . ?
C70 C69 H69 121.4 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(10) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 121.7 . . ?
C72 C71 C70 116.7(10) . . ?
C72 C71 H71 121.7 . . ?
N11 C72 C71 123.0(10) . . ?
N11 C72 H72 118.5 . . ?
C71 C72 H72 118.5 . . ?
N12 C73 C74 176.6(10) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N8 C75 H75A 109.5 . . ?
N8 C75 H75B 109.5 . . ?
N8 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N8 C76 C47 112.3(8) . . ?
N8 C76 H76A 109.1 . . ?
N8 C76 H76B 109.1 . . ?
C47 C76 H76A 109.1 . . ?
C47 C76 H76B 109.1 . . ?
H76A C76 H76B 107.9 . . ?
N9 C77 H77A 109.5 . . ?
N9 C77 H77B 109.5 . . ?
N9 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C81 114.3(8) . . ?
C79 C78 B1 122.9(8) . . ?
C81 C78 B1 122.3(8) . . ?
C78 C79 H79 117.6 . . ?
C80 C79 C78 124.8(9) . . ?
C80 C79 H79 117.6 . . ?
C1 C80 H80 119.7 . . ?
C79 C80 C1 120.5(10) . . ?
C79 C80 H80 119.7 . . ?
C2 C81 H81 119.7 . . ?
C78 C81 C2 120.5(9) . . ?
C78 C81 H81 119.7 . . ?
C6 C82 B1 123.6(8) . . ?
C85 C82 C6 112.9(8) . . ?
C85 C82 B1 123.4(7) . . ?
C7 C83 H83 121.7 . . ?
C84 C83 C7 116.5(9) . . ?
C84 C83 H83 121.7 . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.8(9) . . ?
C85 C84 H84 119.1 . . ?
C82 C85 H85 117.8 . . ?
C84 C85 C82 124.3(8) . . ?
C84 C85 H85 117.8 . . ?
C10 C86 H86 120.5 . . ?
C10 C86 C87 119.1(9) . . ?
C87 C86 H86 120.5 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.5(9) . . ?
C88 C87 H87 120.2 . . ?
C5 C88 H88 117.1 . . ?
C87 C88 C5 125.7(9) . . ?
C87 C88 H88 117.1 . . ?
C9 C89 H89 117.6 . . ?
C9 C89 C90 124.8(8) . . ?
C90 C89 H89 117.6 . . ?
C89 C90 H90 120.4 . . ?
C91 C90 C89 119.2(9) . . ?
C91 C90 H90 120.4 . . ?
C4 C91 H91 119.7 . . ?
C90 C91 C4 120.6(8) . . ?
C90 C91 H91 119.7 . . ?
C93 C92 B2 123.2(7) . . ?
C97 C92 C93 115.8(8) . . ?
C97 C92 B2 120.7(7) . . ?
C92 C93 H93 118.7 . . ?
C94 C93 C92 122.6(10) . . ?
C94 C93 H93 118.7 . . ?
C93 C94 H94 118.8 . . ?
C93 C94 C95 122.4(11) . . ?
C95 C94 H94 118.8 . . ?
C94 C95 H95 121.3 . . ?
C96 C95 C94 117.5(10) . . ?
C96 C95 H95 121.3 . . ?
C95 C96 H96 120.2 . . ?
C95 C96 C97 119.6(11) . . ?
C97 C96 H96 120.2 . . ?
C92 C97 C96 122.0(10) . . ?
C92 C97 H97 119.0 . . ?
C96 C97 H97 119.0 . . ?
C99 C98 B2 125.0(8) . . ?
C103 C98 C99 112.5(9) . . ?
C103 C98 B2 122.6(7) . . ?
C98 C99 H99 118.7 . . ?
C100 C99 C98 122.6(13) . . ?
C100 C99 H99 118.7 . . ?
C99 C100 H100 117.4 . . ?
C99 C100 C101 125.2(14) . . ?
C101 C100 H100 117.4 . . ?
C100 C101 H101 122.1 . . ?
C100 C101 C102 115.7(12) . . ?
C102 C101 H101 122.1 . . ?
C101 C102 H102 119.9 . . ?
C103 C102 C101 120.3(12) . . ?
C103 C102 H102 119.9 . . ?
C98 C103 H103 118.1 . . ?
C102 C103 C98 123.8(10) . . ?
C102 C103 H103 118.1 . . ?
C105 C104 B2 125.2(7) . . ?
C109 C104 C105 115.0(6) . . ?
C109 C104 B2 119.7(7) . . ?
C104 C105 H105 118.3 . . ?
C104 C105 C106 123.4(9) . . ?
C106 C105 H105 118.3 . . ?
C105 C106 H106 120.3 . . ?
C107 C106 C105 119.4(10) . . ?
C107 C106 H106 120.3 . . ?
C106 C107 H107 120.2 . . ?
C106 C107 C108 119.5(7) . . ?
C108 C107 H107 120.2 . . ?
C107 C108 H108 120.1 . . ?
C109 C108 C107 119.9(10) . . ?
C109 C108 H108 120.1 . . ?
C104 C109 H109 118.8 . . ?
C108 C109 C104 122.4(10) . . ?
C108 C109 H109 118.8 . . ?
C51 C110 B2 122.0(7) . . ?
C55 C110 C51 113.3(8) . . ?
C55 C110 B2 124.7(7) . . ?
C52 C111 H111 119.2 . . ?
C52 C111 C112 121.6(8) . . ?
C112 C111 H111 119.2 . . ?
C111 C112 H112 118.4 . . ?
C113 C112 C111 123.2(9) . . ?
C113 C112 H112 118.4 . . ?
C13 C113 H113 121.9 . . ?
C112 C113 C13 116.1(9) . . ?
C112 C113 H113 121.9 . . ?
C31 C114 H114 120.8 . . ?
C31 C114 C115 118.5(10) . . ?
C115 C114 H114 120.8 . . ?
C114 C115 H115 120.9 . . ?
C116 C115 C114 118.2(10) . . ?
C116 C115 H115 120.9 . . ?
C115 C116 H116 119.1 . . ?
C115 C116 C117 121.7(11) . . ?
C117 C116 H116 119.1 . . ?
C11 C117 H117 118.8 . . ?
C116 C117 C11 122.4(11) . . ?
C116 C117 H117 118.8 . . ?
C19 C118 B3 120.0(8) . . ?
C122 C118 C19 114.1(8) . . ?
C122 C118 B3 125.9(8) . . ?
C19 C119 H119 120.0 . . ?
C120 C119 C19 120.0(9) . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 120.3 . . ?
C119 C120 C121 119.4(9) . . ?
C121 C120 H120 120.3 . . ?
C120 C121 H121 119.7 . . ?
C122 C121 C120 120.6(9) . . ?
C122 C121 H121 119.7 . . ?
C118 C122 H122 118.4 . . ?
C121 C122 C118 123.1(9) . . ?
C121 C122 H122 118.4 . . ?
C26 C123 B4 120.9(8) . . ?
C30 C123 C26 113.9(8) . . ?
C30 C123 B4 125.2(8) . . ?
C27 C124 H124 119.6 . . ?
C125 C124 C27 120.9(10) . . ?
C125 C124 H124 119.6 . . ?
C26 C125 H125 120.5 . . ?
C124 C125 C26 119.1(11) . . ?
C124 C125 H125 120.5 . . ?
C127 C126 C131 115.1(9) . . ?
C127 C126 B4 125.0(9) . . ?
C131 C126 B4 119.4(8) . . ?
C126 C127 H127 119.1 . . ?
C126 C127 C128 121.7(10) . . ?
C128 C127 H127 119.2 . . ?
C127 C128 H128 118.8 . . ?
C129 C128 C127 122.4(11) . . ?
C129 C128 H128 118.8 . . ?
C128 C129 H129 121.0 . . ?
C128 C129 C130 118.0(11) . . ?
C130 C129 H129 121.0 . . ?
C129 C130 H130 119.1 . . ?
C129 C130 C131 121.9(10) . . ?
C131 C130 H130 119.1 . . ?
C126 C131 C130 120.6(9) . . ?
C126 C131 H131 119.7 . . ?
C130 C131 H131 119.7 . . ?
C24 C132 H132 121.0 . . ?
C24 C132 C133 118.0(10) . . ?
C133 C132 H132 121.0 . . ?
C132 C133 H133 120.1 . . ?
C134 C133 C132 119.8(10) . . ?
C134 C133 H133 120.1 . . ?
C28 C134 H134 118.7 . . ?
C133 C134 C28 122.6(9) . . ?
C133 C134 H134 118.7 . . ?
C25 C135 H135 118.6 . . ?
C25 C135 C136 122.9(10) . . ?
C136 C135 H135 118.6 . . ?
C21 C136 C135 121.4(10) . . ?
C21 C136 H136 119.3 . . ?
C135 C136 H136 119.3 . . ?
C5 B1 C9 107.1(8) . . ?
C5 B1 C78 111.1(4) . . ?
C5 B1 C82 109.8(8) . . ?
C9 B1 C78 109.4(8) . . ?
C82 B1 C9 111.1(4) . . ?
C82 B1 C78 108.4(8) . . ?
C92 B2 C104 107.4(5) . . ?
C98 B2 C92 111.8(6) . . ?
C98 B2 C104 109.7(6) . . ?
C110 B2 C92 108.5(6) . . ?
C110 B2 C98 110.4(6) . . ?
C110 B2 C104 108.9(5) . . ?
C11 B3 C52 112.1(9) . . ?
C11 B3 C118 109.0(8) . . ?
C20 B3 C11 107.2(5) . . ?
C20 B3 C52 109.9(8) . . ?
C20 B3 C118 112.4(9) . . ?
C52 B3 C118 106.4(4) . . ?
C25 B4 C28 104.5(4) . . ?
C25 B4 C123 111.6(8) . . ?
C28 B4 C123 113.4(8) . . ?
C126 B4 C25 111.3(8) . . ?
C126 B4 C28 111.3(8) . . ?
C126 B4 C123 105.1(4) . . ?
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 N1 2.126(7) . ?
Co1 N2 2.184(7) . ?
Co1 N3 2.143(7) . ?
Co1 N4 2.156(7) . ?
Co1 N5 2.168(9) . ?
Co1 N6 2.129(10) . ?
Co2 N7 2.122(7) . ?
Co2 N8 2.182(8) . ?
Co2 N9 2.159(10) . ?
Co2 N10 2.115(9) . ?
Co2 N11 2.121(7) . ?
Co2 N12 2.091(10) . ?
N1 C32 1.344(11) . ?
N1 C36 1.333(12) . ?
N2 C37 1.472(11) . ?
N2 C50 1.471(11) . ?
N2 C60 1.532(11) . ?
N3 C38 1.333(11) . ?
N3 C42 1.367(11) . ?
N4 C48 1.479(11) . ?
N4 C49 1.484(11) . ?
N4 C61 1.551(12) . ?
N5 C57 1.111(11) . ?
N6 C58 1.135(12) . ?
N7 C46 1.350(13) . ?
N7 C64 1.299(13) . ?
N8 C65 1.521(14) . ?
N8 C75 1.381(14) . ?
N8 C76 1.485(13) . ?
N9 C43 1.526(15) . ?
N9 C66 1.543(14) . ?
N9 C77 1.375(14) . ?
N10 C67 1.118(12) . ?
N11 C47 1.309(11) . ?
N11 C72 1.342(12) . ?
N12 C73 1.164(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.301(14) . ?
C1 C80 1.418(14) . ?
C2 H2 0.9300 . ?
C2 C81 1.444(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.423(13) . ?
C3 C9 1.400(12) . ?
C4 H4 0.9300 . ?
C4 C91 1.405(14) . ?
C5 C8 1.421(12) . ?
C5 C88 1.399(12) . ?
C5 B1 1.611(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(13) . ?
C6 C82 1.403(12) . ?
C7 H7 0.9300 . ?
C7 C83 1.387(13) . ?
C8 H8 0.9300 . ?
C8 C10 1.398(12) . ?
C9 C89 1.364(12) . ?
C9 B1 1.655(14) . ?
C10 H10 0.9300 . ?
C10 C86 1.330(14) . ?
C11 C31 1.354(12) . ?
C11 C117 1.407(13) . ?
C11 B3 1.643(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.409(12) . ?
C12 C52 1.394(12) . ?
C13 H13 0.9300 . ?
C13 C113 1.370(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(16) . ?
C14 C18 1.392(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.337(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.406(13) . ?
C17 H17 0.9300 . ?
C17 C20 1.390(12) . ?
C18 H18 0.9300 . ?
C18 C20 1.389(13) . ?
C19 H19 0.9300 . ?
C19 C118 1.429(12) . ?
C19 C119 1.377(13) . ?
C20 B3 1.645(13) . ?
C21 H21 0.9300 . ?
C21 C22 1.409(15) . ?
C21 C136 1.330(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(13) . ?
C23 H23 0.9300 . ?
C23 C25 1.398(13) . ?
C24 H24 0.9300 . ?
C24 C29 1.390(13) . ?
C24 C132 1.320(15) . ?
C25 C135 1.377(12) . ?
C25 B4 1.643(13) . ?
C26 H26 0.9300 . ?
C26 C123 1.414(13) . ?
C26 C125 1.344(14) . ?
C27 H27 0.9300 . ?
C27 C30 1.384(14) . ?
C27 C124 1.418(16) . ?
C28 C29 1.389(12) . ?
C28 C134 1.415(12) . ?
C28 B4 1.643(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C123 1.381(12) . ?
C31 H31 0.9300 . ?
C31 C114 1.398(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.347(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.338(15) . ?
C34 H34 0.9300 . ?
C34 C35 1.348(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(13) . ?
C36 C48 1.484(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.488(12) . ?
C38 C39 1.378(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.401(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.328(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.359(14) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C65 1.408(15) . ?
C44 H44 0.9300 . ?
C44 C46 1.439(16) . ?
C44 C62 1.323(17) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C57 1.440(15) . ?
C46 C66 1.512(15) . ?
C47 C69 1.404(14) . ?
C47 C76 1.539(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.548(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51 0.9300 . ?
C51 C53 1.389(14) . ?
C51 C110 1.406(11) . ?
C52 C111 1.384(12) . ?
C52 B3 1.652(14) . ?
C53 H53 0.9300 . ?
C53 C54 1.38(2) . ?
C54 H54 0.9300 . ?
C54 C56 1.326(19) . ?
C55 H55 0.9300 . ?
C55 C56 1.379(13) . ?
C55 C110 1.380(12) . ?
C56 H56 0.9300 . ?
C58 C59 1.442(14) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C63 1.291(18) . ?
C63 H63 0.9300 . ?
C63 C64 1.425(17) . ?
C64 H64 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.441(15) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?
C69 C70 1.382(17) . ?
C70 H70 0.9300 . ?
C70 C71 1.422(16) . ?
C71 H71 0.9300 . ?
C71 C72 1.408(15) . ?
C72 H72 0.9300 . ?
C73 C74 1.450(16) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.373(12) . ?
C78 C81 1.404(12) . ?
C78 B1 1.677(13) . ?
C79 H79 0.9300 . ?
C79 C80 1.352(13) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C85 1.378(12) . ?
C82 B1 1.637(14) . ?
C83 H83 0.9300 . ?
C83 C84 1.338(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.367(13) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.415(14) . ?
C87 H87 0.9300 . ?
C87 C88 1.338(12) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C89 C90 1.409(13) . ?
C90 H90 0.9300 . ?
C90 C91 1.328(13) . ?
C91 H91 0.9300 . ?
C92 C93 1.402(11) . ?
C92 C97 1.364(13) . ?
C92 B2 1.646(11) . ?
C93 H93 0.9300 . ?
C93 C94 1.328(13) . ?
C94 H94 0.9300 . ?
C94 C95 1.397(19) . ?
C95 H95 0.9300 . ?
C95 C96 1.358(17) . ?
C96 H96 0.9300 . ?
C96 C97 1.439(14) . ?
C97 H97 0.9300 . ?
C98 C99 1.417(12) . ?
C98 C103 1.416(12) . ?
C98 B2 1.642(11) . ?
C99 H99 0.9300 . ?
C99 C100 1.325(17) . ?
C100 H100 0.9300 . ?
C100 C101 1.35(2) . ?
C101 H101 0.9300 . ?
C101 C102 1.397(18) . ?
C102 H102 0.9300 . ?
C102 C103 1.378(14) . ?
C103 H103 0.9300 . ?
C104 C105 1.384(11) . ?
C104 C109 1.380(11) . ?
C104 B2 1.663(10) . ?
C105 H105 0.9300 . ?
C105 C106 1.386(13) . ?
C106 H106 0.9300 . ?
C106 C107 1.332(17) . ?
C107 H107 0.9300 . ?
C107 C108 1.387(18) . ?
C108 H108 0.9300 . ?
C108 C109 1.370(13) . ?
C109 H109 0.9300 . ?
C110 B2 1.638(10) . ?
C111 H111 0.9300 . ?
C111 C112 1.409(13) . ?
C112 H112 0.9300 . ?
C112 C113 1.341(13) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C114 C115 1.410(16) . ?
C115 H115 0.9300 . ?
C115 C116 1.350(17) . ?
C116 H116 0.9300 . ?
C116 C117 1.352(15) . ?
C117 H117 0.9300 . ?
C118 C122 1.408(12) . ?
C118 B3 1.659(14) . ?
C119 H119 0.9300 . ?
C119 C120 1.366(14) . ?
C120 H120 0.9300 . ?
C120 C121 1.391(14) . ?
C121 H121 0.9300 . ?
C121 C122 1.352(13) . ?
C122 H122 0.9300 . ?
C123 B4 1.655(13) . ?
C124 H124 0.9300 . ?
C124 C125 1.333(15) . ?
C125 H125 0.9300 . ?
C126 C127 1.386(13) . ?
C126 C131 1.395(12) . ?
C126 B4 1.630(14) . ?
C127 H127 0.9300 . ?
C127 C128 1.431(14) . ?
C128 H128 0.9300 . ?
C128 C129 1.311(15) . ?
C129 H129 0.9300 . ?
C129 C130 1.356(15) . ?
C130 H130 0.9300 . ?
C130 C131 1.438(14) . ?
C131 H131 0.9300 . ?
C132 H132 0.9300 . ?
C132 C133 1.411(15) . ?
C133 H133 0.9300 . ?
C133 C134 1.383(13) . ?
C134 H134 0.9300 . ?
C135 H135 0.9300 . ?
C135 C136 1.393(13) . ?
C136 H136 0.9300 . ?
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 N1 C32 C33 -175.5(7) . . . . ?
Co1 N1 C36 C35 178.8(7) . . . . ?
Co1 N1 C36 C48 -0.9(11) . . . . ?
Co1 N2 C37 C38 42.0(8) . . . . ?
Co1 N2 C50 C49 40.5(8) . . . . ?
Co1 N3 C38 C37 5.0(9) . . . . ?
Co1 N3 C38 C39 -175.0(7) . . . . ?
Co1 N3 C42 C41 174.9(7) . . . . ?
Co1 N4 C48 C36 37.6(9) . . . . ?
Co1 N4 C49 C50 42.3(8) . . . . ?
Co2 N7 C46 C44 -173.8(8) . . . . ?
Co2 N7 C46 C66 6.3(11) . . . . ?
Co2 N7 C64 C63 173.7(11) . . . . ?
Co2 N8 C65 C43 47.3(11) . . . . ?
Co2 N8 C76 C47 36.5(11) . . . . ?
Co2 N9 C43 C65 43.8(11) . . . . ?
Co2 N9 C66 C46 39.2(10) . . . . ?
Co2 N11 C47 C69 179.2(9) . . . . ?
Co2 N11 C47 C76 1.8(11) . . . . ?
Co2 N11 C72 C71 -179.6(8) . . . . ?
N1 C32 C33 C34 -2.9(16) . . . . ?
N1 C36 C48 N4 -25.6(12) . . . . ?
N2 C37 C38 N3 -32.8(10) . . . . ?
N2 C37 C38 C39 147.2(8) . . . . ?
N3 C38 C39 C40 -0.4(14) . . . . ?
N4 C49 C50 N2 -58.3(10) . . . . ?
N7 C46 C66 N9 -31.6(13) . . . . ?
N9 C43 C65 N8 -63.3(12) . . . . ?
N11 C47 C69 C70 0.7(18) . . . . ?
N11 C47 C76 N8 -27.3(14) . . . . ?
C1 C2 C81 C78 -0.7(17) . . . . ?
C2 C1 C80 C79 0.2(16) . . . . ?
C3 C4 C91 C90 4.4(15) . . . . ?
C3 C9 C89 C90 -2.3(14) . . . . ?
C3 C9 B1 C5 162.7(7) . . . . ?
C3 C9 B1 C78 -76.8(9) . . . . ?
C3 C9 B1 C82 42.8(12) . . . . ?
C4 C3 C9 C89 0.6(12) . . . . ?
C4 C3 C9 B1 177.2(8) . . . . ?
C5 C8 C10 C86 0.9(15) . . . . ?
C6 C7 C83 C84 4.2(15) . . . . ?
C6 C82 C85 C84 -3.2(13) . . . . ?
C6 C82 B1 C5 97.7(10) . . . . ?
C6 C82 B1 C9 -144.0(8) . . . . ?
C6 C82 B1 C78 -23.8(11) . . . . ?
C7 C6 C82 C85 3.4(13) . . . . ?
C7 C6 C82 B1 -173.0(9) . . . . ?
C7 C83 C84 C85 -3.8(15) . . . . ?
C8 C5 C88 C87 -0.8(13) . . . . ?
C8 C5 B1 C9 88.5(9) . . . . ?
C8 C5 B1 C78 -30.9(14) . . . . ?
C8 C5 B1 C82 -150.8(8) . . . . ?
C8 C10 C86 C87 -1.6(16) . . . . ?
C9 C3 C4 C91 -1.6(13) . . . . ?
C9 C89 C90 C91 5.1(17) . . . . ?
C10 C86 C87 C88 1.1(16) . . . . ?
C11 C31 C114 C115 2.9(17) . . . . ?
C12 C13 C113 C112 -0.5(14) . . . . ?
C12 C52 C111 C112 2.3(13) . . . . ?
C12 C52 B3 C11 -60.3(10) . . . . ?
C12 C52 B3 C20 -179.4(7) . . . . ?
C12 C52 B3 C118 58.7(12) . . . . ?
C13 C12 C52 C111 -1.8(12) . . . . ?
C13 C12 C52 B3 179.0(8) . . . . ?
C14 C15 C16 C17 3.1(17) . . . . ?
C14 C18 C20 C17 -1.0(16) . . . . ?
C14 C18 C20 B3 -179.9(10) . . . . ?
C15 C14 C18 C20 1.7(18) . . . . ?
C15 C16 C17 C20 -2.4(15) . . . . ?
C16 C17 C20 C18 1.2(13) . . . . ?
C16 C17 C20 B3 -179.9(9) . . . . ?
C17 C20 B3 C11 132.5(9) . . . . ?
C17 C20 B3 C52 -105.5(10) . . . . ?
C17 C20 B3 C118 12.8(13) . . . . ?
C18 C14 C15 C16 -2.7(18) . . . . ?
C18 C20 B3 C11 -48.8(13) . . . . ?
C18 C20 B3 C52 73.3(11) . . . . ?
C18 C20 B3 C118 -168.4(8) . . . . ?
C19 C118 C122 C121 1.9(13) . . . . ?
C19 C118 B3 C11 178.5(7) . . . . ?
C19 C118 B3 C20 -62.9(10) . . . . ?
C19 C118 B3 C52 57.5(12) . . . . ?
C19 C119 C120 C121 0.3(15) . . . . ?
C21 C22 C23 C25 -2.2(15) . . . . ?
C22 C21 C136 C135 -0.6(16) . . . . ?
C22 C23 C25 C135 1.7(14) . . . . ?
C22 C23 C25 B4 -176.0(9) . . . . ?
C23 C25 C135 C136 -0.7(13) . . . . ?
C23 C25 B4 C28 64.3(11) . . . . ?
C23 C25 B4 C123 -58.5(10) . . . . ?
C23 C25 B4 C126 -175.5(8) . . . . ?
C24 C132 C133 C134 1.5(15) . . . . ?
C25 C135 C136 C21 0.2(15) . . . . ?
C26 C123 B4 C25 173.1(7) . . . . ?
C26 C123 B4 C28 55.5(10) . . . . ?
C26 C123 B4 C126 -66.2(11) . . . . ?
C27 C30 C123 C26 3.6(14) . . . . ?
C27 C30 C123 B4 -174.1(9) . . . . ?
C27 C124 C125 C26 -3.7(15) . . . . ?
C29 C24 C132 C133 -0.3(16) . . . . ?
C29 C28 C134 C133 0.6(13) . . . . ?
C29 C28 B4 C25 64.7(11) . . . . ?
C29 C28 B4 C123 -173.6(8) . . . . ?
C29 C28 B4 C126 -55.5(10) . . . . ?
C30 C27 C124 C125 5.0(17) . . . . ?
C30 C123 B4 C25 -9.2(12) . . . . ?
C30 C123 B4 C28 -126.8(10) . . . . ?
C30 C123 B4 C126 111.5(10) . . . . ?
C31 C11 C117 C116 2.6(14) . . . . ?
C31 C11 B3 C20 123.3(10) . . . . ?
C31 C11 B3 C52 2.6(13) . . . . ?
C31 C11 B3 C118 -114.9(11) . . . . ?
C31 C114 C115 C116 -3.8(17) . . . . ?
C32 N1 C36 C35 2.0(13) . . . . ?
C32 N1 C36 C48 -177.7(8) . . . . ?
C32 C33 C34 C35 2.1(18) . . . . ?
C33 C34 C35 C36 0.7(18) . . . . ?
C34 C35 C36 N1 -2.8(16) . . . . ?
C34 C35 C36 C48 176.8(11) . . . . ?
C35 C36 C48 N4 154.7(9) . . . . ?
C36 N1 C32 C33 0.8(14) . . . . ?
C37 N2 C50 C49 154.2(7) . . . . ?
C37 C38 C39 C40 179.6(9) . . . . ?
C38 N3 C42 C41 -2.5(13) . . . . ?
C38 C39 C40 C41 -2.0(15) . . . . ?
C39 C40 C41 C42 2.1(18) . . . . ?
C40 C41 C42 N3 0.1(17) . . . . ?
C42 N3 C38 C37 -177.4(8) . . . . ?
C42 N3 C38 C39 2.6(13) . . . . ?
C43 N9 C66 C46 -73.5(11) . . . . ?
C44 C46 C66 N9 148.5(10) . . . . ?
C44 C62 C63 C64 -3(2) . . . . ?
C46 N7 C64 C63 4.1(19) . . . . ?
C46 C44 C62 C63 5(2) . . . . ?
C47 N11 C72 C71 -2.0(15) . . . . ?
C47 C69 C70 C71 -2.2(18) . . . . ?
C48 N4 C49 C50 157.3(7) . . . . ?
C49 N4 C48 C36 -77.0(10) . . . . ?
C50 N2 C37 C38 -71.6(8) . . . . ?
C51 C53 C54 C56 -5.9(19) . . . . ?
C51 C110 B2 C92 55.9(9) . . . . ?
C51 C110 B2 C98 -66.9(9) . . . . ?
C51 C110 B2 C104 172.5(7) . . . . ?
C52 C12 C13 C113 1.0(14) . . . . ?
C52 C111 C112 C113 -2.1(15) . . . . ?
C53 C51 C110 C55 0.9(13) . . . . ?
C53 C51 C110 B2 179.4(8) . . . . ?
C53 C54 C56 C55 5(2) . . . . ?
C55 C110 B2 C92 -125.7(8) . . . . ?
C55 C110 B2 C98 111.4(8) . . . . ?
C55 C110 B2 C104 -9.1(10) . . . . ?
C56 C55 C110 C51 -2.1(13) . . . . ?
C56 C55 C110 B2 179.5(8) . . . . ?
C60 N2 C37 C38 166.4(7) . . . . ?
C60 N2 C50 C49 -84.8(9) . . . . ?
C61 N4 C48 C36 161.7(8) . . . . ?
C61 N4 C49 C50 -82.7(9) . . . . ?
C62 C44 C46 N7 -1.3(17) . . . . ?
C62 C44 C46 C66 178.6(12) . . . . ?
C62 C63 C64 N7 -1(2) . . . . ?
C64 N7 C46 C44 -2.7(15) . . . . ?
C64 N7 C46 C66 177.4(10) . . . . ?
C65 N8 C76 C47 -73.1(11) . . . . ?
C66 N9 C43 C65 156.4(10) . . . . ?
C69 C47 C76 N8 155.1(10) . . . . ?
C69 C70 C71 C72 1.6(17) . . . . ?
C70 C71 C72 N11 0.6(16) . . . . ?
C72 N11 C47 C69 1.4(15) . . . . ?
C72 N11 C47 C76 -176.0(9) . . . . ?
C75 N8 C65 C43 -80.1(13) . . . . ?
C75 N8 C76 C47 163.8(11) . . . . ?
C76 N8 C65 C43 158.5(9) . . . . ?
C76 C47 C69 C70 178.0(11) . . . . ?
C77 N9 C43 C65 -81.2(13) . . . . ?
C77 N9 C66 C46 166.2(10) . . . . ?
C78 C79 C80 C1 1.3(16) . . . . ?
C79 C78 C81 C2 2.0(14) . . . . ?
C79 C78 B1 C5 -38.9(14) . . . . ?
C79 C78 B1 C9 -157.0(8) . . . . ?
C79 C78 B1 C82 81.8(10) . . . . ?
C80 C1 C2 C81 -0.4(18) . . . . ?
C81 C78 C79 C80 -2.4(14) . . . . ?
C81 C78 B1 C5 150.0(8) . . . . ?
C81 C78 B1 C9 31.9(12) . . . . ?
C81 C78 B1 C82 -89.3(11) . . . . ?
C82 C6 C7 C83 -4.2(15) . . . . ?
C83 C84 C85 C82 3.7(15) . . . . ?
C85 C82 B1 C5 -78.4(10) . . . . ?
C85 C82 B1 C9 39.9(13) . . . . ?
C85 C82 B1 C78 160.1(8) . . . . ?
C86 C87 C88 C5 0.2(16) . . . . ?
C88 C5 C8 C10 0.3(13) . . . . ?
C88 C5 B1 C9 -86.9(11) . . . . ?
C88 C5 B1 C78 153.7(7) . . . . ?
C88 C5 B1 C82 33.8(12) . . . . ?
C89 C9 B1 C5 -21.1(11) . . . . ?
C89 C9 B1 C78 99.4(10) . . . . ?
C89 C9 B1 C82 -141.0(8) . . . . ?
C89 C90 C91 C4 -6.0(16) . . . . ?
C92 C93 C94 C95 0.1(16) . . . . ?
C93 C92 C97 C96 1.6(13) . . . . ?
C93 C92 B2 C98 -35.3(9) . . . . ?
C93 C92 B2 C104 85.1(8) . . . . ?
C93 C92 B2 C110 -157.4(7) . . . . ?
C93 C94 C95 C96 -0.2(18) . . . . ?
C94 C95 C96 C97 1.0(17) . . . . ?
C95 C96 C97 C92 -1.8(16) . . . . ?
C97 C92 C93 C94 -0.8(13) . . . . ?
C97 C92 B2 C98 151.6(8) . . . . ?
C97 C92 B2 C104 -88.0(8) . . . . ?
C97 C92 B2 C110 29.6(10) . . . . ?
C98 C99 C100 C101 0(2) . . . . ?
C99 C98 C103 C102 -0.8(12) . . . . ?
C99 C98 B2 C92 -105.6(8) . . . . ?
C99 C98 B2 C104 135.3(8) . . . . ?
C99 C98 B2 C110 15.3(10) . . . . ?
C99 C100 C101 C102 0(2) . . . . ?
C100 C101 C102 C103 -0.4(18) . . . . ?
C101 C102 C103 C98 0.9(15) . . . . ?
C103 C98 C99 C100 0.5(14) . . . . ?
C103 C98 B2 C92 74.4(9) . . . . ?
C103 C98 B2 C104 -44.7(9) . . . . ?
C103 C98 B2 C110 -164.7(7) . . . . ?
C104 C105 C106 C107 4.9(15) . . . . ?
C105 C104 C109 C108 -2.0(11) . . . . ?
C105 C104 B2 C92 -143.0(7) . . . . ?
C105 C104 B2 C98 -21.3(9) . . . . ?
C105 C104 B2 C110 99.7(8) . . . . ?
C105 C106 C107 C108 -8.1(19) . . . . ?
C106 C107 C108 C109 6(2) . . . . ?
C107 C108 C109 C104 -1.2(16) . . . . ?
C109 C104 C105 C106 0.3(11) . . . . ?
C109 C104 B2 C92 40.5(8) . . . . ?
C109 C104 B2 C98 162.3(6) . . . . ?
C109 C104 B2 C110 -76.8(8) . . . . ?
C110 C51 C53 C54 3.1(17) . . . . ?
C110 C55 C56 C54 -0.9(19) . . . . ?
C111 C52 B3 C11 120.7(9) . . . . ?
C111 C52 B3 C20 1.6(12) . . . . ?
C111 C52 B3 C118 -120.3(8) . . . . ?
C111 C112 C113 C13 1.0(15) . . . . ?
C114 C115 C116 C117 4.2(18) . . . . ?
C115 C116 C117 C11 -3.7(17) . . . . ?
C117 C11 C31 C114 -2.3(15) . . . . ?
C117 C11 B3 C20 -50.3(12) . . . . ?
C117 C11 B3 C52 -171.0(8) . . . . ?
C117 C11 B3 C118 71.5(10) . . . . ?
C118 C19 C119 C120 0.5(14) . . . . ?
C119 C19 C118 C122 -1.5(13) . . . . ?
C119 C19 C118 B3 179.5(8) . . . . ?
C119 C120 C121 C122 0.0(15) . . . . ?
C120 C121 C122 C118 -1.2(15) . . . . ?
C122 C118 B3 C11 -0.3(12) . . . . ?
C122 C118 B3 C20 118.4(10) . . . . ?
C122 C118 B3 C52 -121.3(9) . . . . ?
C123 C26 C125 C124 2.5(15) . . . . ?
C124 C27 C30 C123 -5.1(17) . . . . ?
C125 C26 C123 C30 -2.3(13) . . . . ?
C125 C26 C123 B4 175.6(8) . . . . ?
C126 C127 C128 C129 5.8(17) . . . . ?
C127 C126 C131 C130 3.7(12) . . . . ?
C127 C126 B4 C25 -130.2(10) . . . . ?
C127 C126 B4 C28 -14.1(12) . . . . ?
C127 C126 B4 C123 108.9(10) . . . . ?
C127 C128 C129 C130 -4.6(17) . . . . ?
C128 C129 C130 C131 3.2(16) . . . . ?
C129 C130 C131 C126 -2.9(14) . . . . ?
C131 C126 C127 C128 -5.1(14) . . . . ?
C131 C126 B4 C25 57.8(10) . . . . ?
C131 C126 B4 C28 173.8(7) . . . . ?
C131 C126 B4 C123 -63.2(11) . . . . ?
C132 C24 C29 C28 -0.8(16) . . . . ?
C132 C133 C134 C28 -1.7(14) . . . . ?
C134 C28 C29 C24 0.6(13) . . . . ?
C134 C28 B4 C25 -113.1(9) . . . . ?
C134 C28 B4 C123 8.6(12) . . . . ?
C134 C28 B4 C126 126.8(9) . . . . ?
C135 C25 B4 C28 -113.2(9) . . . . ?
C135 C25 B4 C123 124.0(9) . . . . ?
C135 C25 B4 C126 7.0(12) . . . . ?
C136 C21 C22 C23 1.5(15) . . . . ?
B1 C5 C8 C10 -175.6(9) . . . . ?
B1 C5 C88 C87 175.0(9) . . . . ?
B1 C9 C89 C90 -178.7(10) . . . . ?
B1 C78 C79 C80 -174.1(10) . . . . ?
B1 C78 C81 C2 173.9(9) . . . . ?
B1 C82 C85 C84 173.3(9) . . . . ?
B2 C92 C93 C94 -174.2(8) . . . . ?
B2 C92 C97 C96 175.1(8) . . . . ?
B2 C98 C99 C100 -179.4(9) . . . . ?
B2 C98 C103 C102 179.1(8) . . . . ?
B2 C104 C105 C106 -176.4(7) . . . . ?
B2 C104 C109 C108 174.8(8) . . . . ?
B3 C11 C31 C114 -176.0(9) . . . . ?
B3 C11 C117 C116 176.8(9) . . . . ?
B3 C52 C111 C112 -178.6(9) . . . . ?
B3 C118 C122 C121 -179.3(9) . . . . ?
B4 C25 C135 C136 177.0(9) . . . . ?
B4 C28 C29 C24 -177.4(8) . . . . ?
B4 C28 C134 C133 178.5(8) . . . . ?
B4 C126 C127 C128 -177.4(9) . . . . ?
B4 C126 C131 C130 176.6(8) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.81111
2 0.18889
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.105 0.162 0.219 138.2 49.5 ?
2 -0.063 0.337 0.643 109.9 45.4 ?
3 -0.063 0.663 0.143 109.9 45.2 ?
4 -0.105 0.838 0.719 138.2 49.8 ?
5 0.395 0.338 0.719 138.2 49.8 ?
6 0.395 0.662 0.219 138.2 49.5 ?
7 0.437 0.163 0.143 109.9 45.2 ?
8 0.437 0.837 0.643 109.9 45.4 ?
9 0.426 0.388 0.437 7.2 0.6 ?
10 0.426 0.613 0.938 7.2 0.6 ?
11 0.926 0.113 0.938 7.2 0.6 ?
12 0.926 0.887 0.437 7.2 0.6 ?
