#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:48:06 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/23/7042333.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_7042333
loop_
_publ_author_name
'Kurokawa, Masashi'
'Jose-Larong, Judy Fe F'
'Hasegawa, Hiroyuki'
'Takahashi, Yukihiro'
'Harada, Jun'
'Inabe, Tamotsu'
_publ_section_title
;
 Structural and transport properties of neutral radical crystals of
 Co(III)(tmp)(CN)2 (tmp = 5,10,15,20-tetramethylporphyrinato) and the
 CN-bridged polymer [Co(III)(tmp)(CN)]n.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4422
_journal_page_last               4429
_journal_paper_doi               10.1039/c6dt04418b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '0.25(C100 H80 Co4 N20), C3 H6 O'
_chemical_formula_sum            'C28 H26 Co N5 O'
_chemical_formula_weight         507.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.655(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7053(17)
_cell_length_b                   19.130(3)
_cell_length_c                   11.7373(17)
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.236
_cell_measurement_theta_min      2.186
_cell_volume                     2388.6(6)
_computing_cell_refinement       'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            52132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         1.909
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.958251
_exptl_absorpt_correction_T_min  0.848790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0706 before and 0.0579 after correction.
 The Ratio of minimum to maximum transmission is 0.89.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 52132 reflections, Rint = 0.0985
 (19464 with I > 3sig(I), Rint = 0.0683)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 3201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11380
_refine_ls_number_restraints     719
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0572P)²+4.1082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1581
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8733
_reflns_number_total             11380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04418b2.cif
_cod_data_source_block           polymer_acetone_100K1
_cod_depositor_comments
'Adding full bibliography for 7042332--7042335.cif.'
_cod_original_cell_volume        2388.7(6)
_cod_database_code               7042333
_shelxl_version_number           2014/6
_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   0.971
_shelx_estimated_absorpt_t_min   0.909
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.82(5) 0.15(3) 0.03(3) 0.00(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O1A, C51A, C52, C53} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1B, C51B, C52, C53}
{O1A, C51A, C52, C53} sigma for 1-2: 0.02, 1-3: 0.04
as
{O2, C54, C55, C56}
5. Others
 Sof(O1B)=Sof(C51B)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(H53D)=Sof(H53E)=
 Sof(H53F)=1-FVAR(1)
 Sof(O1A)=Sof(C51A)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C27(H27), C28(H28), C32(H32), C33(H33), C37(H37), C38(H38), C42(H42), C43(H43)
6.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C52(H52A,H52B,H52C), C52(H52D,H52E,H52F), C53(H53A,H53B,H53C),
 C53(H53D,H53E,H53F), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.05899(10) 0.53473(7) 0.49616(9) 0.0307(3) Uani 1 1 d . U . . .
N1 N 0.0269(7) 0.5661(4) 0.6711(6) 0.0334(17) Uani 1 1 d . U . . .
N2 N -0.2196(7) 0.5459(5) 0.5046(7) 0.048(2) Uani 1 1 d . U . . .
N3 N -0.1446(7) 0.5046(5) 0.3237(7) 0.049(2) Uani 1 1 d . U . . .
N4 N 0.1033(6) 0.5230(4) 0.4875(6) 0.0287(16) Uani 1 1 d . U . . .
N5 N -0.0573(7) 0.6849(5) 0.4282(6) 0.0348(16) Uani 1 1 d . U . . .
C1 C 0.1551(9) 0.5606(5) 0.7444(8) 0.041(2) Uani 1 1 d . U . . .
C2 C 0.1814(12) 0.5921(7) 0.8647(9) 0.059(3) Uani 1 1 d . U . . .
H2 H 0.2607 0.5948 0.9346 0.071 Uiso 1 1 calc R . . . .
C3 C 0.0730(12) 0.6166(6) 0.8579(9) 0.057(3) Uani 1 1 d . U . . .
H3 H 0.0619 0.6414 0.9227 0.069 Uiso 1 1 calc R . . . .
C4 C -0.0241(10) 0.6001(6) 0.7391(8) 0.045(2) Uani 1 1 d . U . . .
C5 C -0.1509(11) 0.6121(7) 0.7041(11) 0.054(3) Uani 1 1 d . U . . .
C6 C -0.2416(10) 0.5834(7) 0.5968(11) 0.054(3) Uani 1 1 d . U . . .
C7 C -0.3705(11) 0.5787(8) 0.5717(14) 0.073(3) Uani 1 1 d . U . . .
H7 H -0.4100 0.5992 0.6197 0.087 Uiso 1 1 calc R . . . .
C8 C -0.4266(10) 0.5404(9) 0.4680(12) 0.077(3) Uani 1 1 d . U . . .
H8 H -0.5133 0.5286 0.4290 0.092 Uiso 1 1 calc R . . . .
C9 C -0.3322(9) 0.5202(8) 0.4259(11) 0.064(3) Uani 1 1 d . U . . .
C10 C -0.3553(10) 0.4861(8) 0.3156(11) 0.074(4) Uani 1 1 d . U . . .
N10 N 0.0510(6) 0.9365(5) 0.4542(6) 0.0355(17) Uani 1 1 d . U . . .
C11 C -0.2699(10) 0.4833(8) 0.2630(10) 0.064(3) Uani 1 1 d . U . . .
C12 C -0.2962(12) 0.4665(9) 0.1372(11) 0.083(4) Uani 1 1 d . U . . .
H12 H -0.3739 0.4489 0.0771 0.099 Uiso 1 1 calc R . . . .
C13 C -0.1960(12) 0.4792(8) 0.1166(10) 0.075(4) Uani 1 1 d . U . . .
H13 H -0.1893 0.4748 0.0390 0.089 Uiso 1 1 calc R . . . .
C14 C -0.0974(10) 0.5012(7) 0.2358(9) 0.052(3) Uani 1 1 d . U . . .
C15 C 0.0279(11) 0.5083(6) 0.2597(9) 0.053(3) Uani 1 1 d . U . . .
C16 C 0.1228(9) 0.5114(5) 0.3810(8) 0.036(2) Uani 1 1 d . U . . .
C17 C 0.2508(10) 0.4997(6) 0.4140(11) 0.053(3) Uani 1 1 d . U . . .
H17 H 0.2889 0.4918 0.3578 0.063 Uiso 1 1 calc R . . . .
C18 C 0.3089(9) 0.5016(6) 0.5374(10) 0.046(2) Uani 1 1 d . U . . .
H18 H 0.3958 0.4934 0.5861 0.055 Uiso 1 1 calc R . . . .
C19 C 0.2165(7) 0.5185(5) 0.5858(8) 0.033(2) Uani 1 1 d . U . . .
C20 C 0.2446(8) 0.5333(7) 0.7091(8) 0.044(2) Uani 1 1 d . U . . .
C21 C -0.1926(14) 0.6488(8) 0.7941(13) 0.083(4) Uani 1 1 d . U . . .
H21A H -0.2705 0.6746 0.7468 0.125 Uiso 1 1 calc GR . . . .
H21B H -0.1270 0.6815 0.8460 0.125 Uiso 1 1 calc GR . . . .
H21C H -0.2074 0.6142 0.8481 0.125 Uiso 1 1 calc GR . . . .
C22 C -0.4868(11) 0.4549(10) 0.2437(13) 0.102(6) Uani 1 1 d . U . . .
H22A H -0.4818 0.4156 0.1924 0.154 Uiso 1 1 calc GR . . . .
H22B H -0.5430 0.4907 0.1893 0.154 Uiso 1 1 calc GR . . . .
H22C H -0.5196 0.4385 0.3034 0.154 Uiso 1 1 calc GR . . . .
C23 C 0.0637(13) 0.5050(8) 0.1492(10) 0.076(4) Uani 1 1 d . U . . .
H23A H 0.1480 0.5247 0.1739 0.114 Uiso 1 1 calc GR . . . .
H23B H 0.0031 0.5320 0.0791 0.114 Uiso 1 1 calc GR . . . .
H23C H 0.0631 0.4562 0.1235 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.3802(8) 0.5312(7) 0.8047(10) 0.059(3) Uani 1 1 d . U . . .
H24A H 0.4254 0.4948 0.7816 0.088 Uiso 1 1 calc GR . . . .
H24B H 0.3831 0.5209 0.8877 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.4197 0.5766 0.8068 0.088 Uiso 1 1 calc GR . . . .
C25 C -0.0626(7) 0.6288(6) 0.4474(7) 0.0313(18) Uani 1 1 d . U . . .
Co2 Co -0.01094(10) 0.78412(7) 0.43182(10) 0.0320(3) Uani 1 1 d . U . . .
N6 N -0.0220(7) 0.7977(5) 0.5913(6) 0.039(2) Uani 1 1 d . U . . .
N7 N -0.1869(7) 0.8118(5) 0.3421(6) 0.040(2) Uani 1 1 d . U . . .
N8 N 0.0031(7) 0.7737(4) 0.2735(6) 0.0324(17) Uani 1 1 d . U . . .
N9 N 0.1628(7) 0.7539(4) 0.5188(7) 0.0372(18) Uani 1 1 d . U . . .
C26 C 0.0748(9) 0.8004(6) 0.7056(8) 0.043(3) Uani 1 1 d . U . . .
C27 C 0.0266(9) 0.8144(6) 0.7997(8) 0.048(3) Uani 1 1 d . U . . .
H27 H 0.0746 0.8222 0.8867 0.058 Uiso 1 1 calc R . . . .
C28 C -0.1018(10) 0.8139(6) 0.7371(9) 0.049(3) Uani 1 1 d . U . . .
H28 H -0.1599 0.8202 0.7735 0.059 Uiso 1 1 calc R . . . .
C29 C -0.1329(8) 0.8024(5) 0.6073(8) 0.038(2) Uani 1 1 d . U . . .
C30 C -0.2517(9) 0.8057(6) 0.5135(8) 0.044(3) Uani 1 1 d . U . . .
C31 C -0.2763(9) 0.8140(6) 0.3894(8) 0.043(2) Uani 1 1 d . U . . .
C32 C -0.3927(9) 0.8351(7) 0.2946(9) 0.054(3) Uani 1 1 d . U . . .
H32 H -0.4707 0.8379 0.3013 0.065 Uiso 1 1 calc R . . . .
C33 C -0.3717(10) 0.8506(7) 0.1918(10) 0.058(3) Uani 1 1 d . U . . .
H33 H -0.4318 0.8686 0.1146 0.070 Uiso 1 1 calc R . . . .
C34 C -0.2437(10) 0.8349(6) 0.2205(8) 0.046(3) Uani 1 1 d . U . . .
C35 C -0.1875(10) 0.8374(6) 0.1384(8) 0.048(3) Uani 1 1 d . U . . .
C36 C -0.0772(10) 0.8032(6) 0.1593(8) 0.044(3) Uani 1 1 d . U . . .
C37 C -0.0323(10) 0.7872(7) 0.0674(8) 0.053(3) Uani 1 1 d . U . . .
H37 H -0.0682 0.8022 -0.0175 0.064 Uiso 1 1 calc R . . . .
C38 C 0.0695(11) 0.7474(6) 0.1217(9) 0.050(3) Uani 1 1 d . U . . .
H38 H 0.1174 0.7272 0.0818 0.060 Uiso 1 1 calc R . . . .
C39 C 0.0937(9) 0.7404(5) 0.2512(9) 0.038(2) Uani 1 1 d . U . . .
C40 C 0.2000(9) 0.7103(5) 0.3430(9) 0.041(2) Uani 1 1 d . U . . .
C41 C 0.2334(8) 0.7186(5) 0.4673(9) 0.036(2) Uani 1 1 d . U . . .
C42 C 0.3526(9) 0.7029(6) 0.5675(10) 0.048(2) Uani 1 1 d . U . . .
H42 H 0.4193 0.6786 0.5589 0.057 Uiso 1 1 calc R . . . .
C43 C 0.3553(9) 0.7274(6) 0.6738(10) 0.051(3) Uani 1 1 d . U . . .
H43 H 0.4233 0.7238 0.7542 0.062 Uiso 1 1 calc R . . . .
C44 C 0.2381(8) 0.7602(6) 0.6459(8) 0.043(2) Uani 1 1 d . U . . .
C45 C 0.2004(8) 0.7851(7) 0.7347(8) 0.044(2) Uani 1 1 d . U . . .
C46 C -0.3629(9) 0.8067(7) 0.5498(9) 0.056(3) Uani 1 1 d . U . . .
H46A H -0.4348 0.7828 0.4850 0.084 Uiso 1 1 calc GR . . . .
H46B H -0.3857 0.8552 0.5575 0.084 Uiso 1 1 calc GR . . . .
H46C H -0.3395 0.7826 0.6301 0.084 Uiso 1 1 calc GR . . . .
C47 C -0.2634(12) 0.8682(8) 0.0066(9) 0.071(4) Uani 1 1 d . U . . .
H47A H -0.2058 0.8820 -0.0306 0.106 Uiso 1 1 calc GR . . . .
H47B H -0.3103 0.9093 0.0133 0.106 Uiso 1 1 calc GR . . . .
H47C H -0.3224 0.8330 -0.0465 0.106 Uiso 1 1 calc GR . . . .
C48 C 0.2902(10) 0.6711(6) 0.3014(11) 0.051(3) Uani 1 1 d . U . . .
H48A H 0.3409 0.6383 0.3673 0.077 Uiso 1 1 calc GR . . . .
H48B H 0.3455 0.7047 0.2862 0.077 Uiso 1 1 calc GR . . . .
H48C H 0.2418 0.6452 0.2241 0.077 Uiso 1 1 calc GR . . . .
C49 C 0.2935(10) 0.7887(8) 0.8706(8) 0.064(3) Uani 1 1 d . U . . .
H49A H 0.3763 0.8020 0.8753 0.096 Uiso 1 1 calc GR . . . .
H49B H 0.2993 0.7429 0.9100 0.096 Uiso 1 1 calc GR . . . .
H49C H 0.2655 0.8237 0.9144 0.096 Uiso 1 1 calc GR . . . .
C50 C 0.0333(8) 0.8784(6) 0.4432(7) 0.0307(18) Uani 1 1 d . U . . .
O1A O 0.6549(11) 0.4581(8) 0.7866(12) 0.061(5) Uani 0.576(19) 1 d D U P A 1
C51A C 0.7243(14) 0.4350(10) 0.7448(15) 0.042(4) Uani 0.576(19) 1 d D U P A 1
O1B O 0.711(3) 0.370(2) 0.843(2) 0.135(16) Uani 0.424(19) 1 d D U P A 2
C51B C 0.757(3) 0.3914(18) 0.7761(19) 0.066(8) Uani 0.424(19) 1 d D U P A 2
C52 C 0.8665(10) 0.4439(7) 0.8109(10) 0.061(3) Uani 1 1 d D U . . .
H52A H 0.9003 0.4521 0.7485 0.092 Uiso 0.576(19) 1 calc GR . P A 1
H52B H 0.9041 0.4015 0.8585 0.092 Uiso 0.576(19) 1 calc GR . P A 1
H52C H 0.8864 0.4839 0.8682 0.092 Uiso 0.576(19) 1 calc GR . P A 1
H52D H 0.8952 0.4457 0.7435 0.092 Uiso 0.424(19) 1 calc GR . P A 2
H52E H 0.9361 0.4291 0.8890 0.092 Uiso 0.424(19) 1 calc GR . P A 2
H52F H 0.8376 0.4904 0.8224 0.092 Uiso 0.424(19) 1 calc GR . P A 2
C53 C 0.6882(10) 0.3856(7) 0.6361(10) 0.066(3) Uani 1 1 d D U . . .
H53A H 0.7444 0.3923 0.5943 0.099 Uiso 0.576(19) 1 calc GR . P A 1
H53B H 0.6013 0.3948 0.5765 0.099 Uiso 0.576(19) 1 calc GR . P A 1
H53C H 0.6951 0.3373 0.6664 0.099 Uiso 0.576(19) 1 calc GR . P A 1
H53D H 0.7296 0.3508 0.6049 0.099 Uiso 0.424(19) 1 calc GR . P A 2
H53E H 0.6885 0.4310 0.5977 0.099 Uiso 0.424(19) 1 calc GR . P A 2
H53F H 0.6012 0.3711 0.6143 0.099 Uiso 0.424(19) 1 calc GR . P A 2
O2 O 0.5529(15) 0.6974(9) -0.0275(13) 0.202(8) Uani 1 1 d D U . . .
C54 C 0.6152(15) 0.6690(8) 0.0684(15) 0.116(6) Uani 1 1 d D U . . .
C55 C 0.5734(19) 0.6540(11) 0.170(2) 0.150(8) Uani 1 1 d D U . . .
H55A H 0.4817 0.6577 0.1362 0.226 Uiso 1 1 calc GR . . . .
H55B H 0.6119 0.6878 0.2380 0.226 Uiso 1 1 calc GR . . . .
H55C H 0.5993 0.6066 0.2019 0.226 Uiso 1 1 calc GR . . . .
C56 C 0.7468(15) 0.6524(10) 0.0908(15) 0.120(6) Uani 1 1 d D U . . .
H56A H 0.8012 0.6569 0.1804 0.180 Uiso 1 1 calc GR . . . .
H56B H 0.7749 0.6850 0.0433 0.180 Uiso 1 1 calc GR . . . .
H56C H 0.7511 0.6045 0.0635 0.180 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Co1 N1 89.8(3) . .
N2 Co1 N4 179.8(4) . .
N2 Co1 N10 91.0(4) . 2_546
N3 Co1 N1 179.4(4) . .
N3 Co1 N2 89.8(3) . .
N3 Co1 N4 90.1(3) . .
N3 Co1 N10 88.0(4) . 2_546
N4 Co1 N1 90.3(3) . .
N4 Co1 N10 88.8(3) . 2_546
N10 Co1 N1 92.4(3) 2_546 .
C25 Co1 N1 87.8(3) . .
C25 Co1 N2 90.6(4) . .
C25 Co1 N3 91.8(4) . .
C25 Co1 N4 89.6(3) . .
C25 Co1 N10 178.3(3) . 2_546
C1 N1 Co1 125.0(6) . .
C4 N1 Co1 127.4(7) . .
C4 N1 C1 107.6(8) . .
C6 N2 Co1 126.0(7) . .
C9 N2 Co1 128.1(8) . .
C9 N2 C6 105.9(9) . .
C11 N3 Co1 126.6(7) . .
C14 N3 Co1 127.7(7) . .
C14 N3 C11 105.7(8) . .
C16 N4 Co1 126.6(6) . .
C19 N4 Co1 126.3(5) . .
C19 N4 C16 106.9(7) . .
C25 N5 Co2 166.2(8) . .
N1 C1 C2 107.9(9) . .
C20 C1 N1 127.1(8) . .
C20 C1 C2 124.9(9) . .
C1 C2 H2 126.8 . .
C3 C2 C1 106.3(10) . .
C3 C2 H2 126.8 . .
C2 C3 H3 125.2 . .
C2 C3 C4 109.5(9) . .
C4 C3 H3 125.2 . .
N1 C4 C3 108.6(9) . .
N1 C4 C5 126.1(10) . .
C5 C4 C3 125.1(9) . .
C4 C5 C21 119.3(12) . .
C6 C5 C4 121.8(10) . .
C6 C5 C21 118.3(11) . .
N2 C6 C7 109.2(11) . .
C5 C6 N2 126.0(9) . .
C5 C6 C7 124.3(11) . .
C6 C7 H7 126.2 . .
C8 C7 C6 107.5(11) . .
C8 C7 H7 126.2 . .
C7 C8 H8 126.1 . .
C7 C8 C9 107.7(10) . .
C9 C8 H8 126.1 . .
N2 C9 C8 109.7(12) . .
N2 C9 C10 124.9(10) . .
C10 C9 C8 125.0(11) . .
C9 C10 C11 123.1(10) . .
C9 C10 C22 117.5(11) . .
C11 C10 C22 119.2(12) . .
C50 N10 Co1 164.4(8) . 2_556
N3 C11 C12 108.9(10) . .
C10 C11 N3 124.3(10) . .
C10 C11 C12 126.4(10) . .
C11 C12 H12 125.4 . .
C13 C12 C11 109.1(10) . .
C13 C12 H12 125.4 . .
C12 C13 H13 126.7 . .
C12 C13 C14 106.7(10) . .
C14 C13 H13 126.7 . .
N3 C14 C13 109.4(9) . .
N3 C14 C15 125.1(9) . .
C15 C14 C13 124.9(10) . .
C14 C15 C16 122.5(8) . .
C14 C15 C23 118.0(10) . .
C16 C15 C23 119.1(10) . .
N4 C16 C15 124.7(8) . .
N4 C16 C17 109.7(8) . .
C15 C16 C17 125.5(8) . .
C16 C17 H17 126.2 . .
C18 C17 C16 107.5(9) . .
C18 C17 H17 126.2 . .
C17 C18 H18 126.0 . .
C17 C18 C19 108.0(9) . .
C19 C18 H18 126.0 . .
N4 C19 C18 107.8(8) . .
N4 C19 C20 127.4(8) . .
C20 C19 C18 124.6(8) . .
C1 C20 C24 118.7(9) . .
C19 C20 C1 121.0(8) . .
C19 C20 C24 119.5(9) . .
C5 C21 H21A 109.5 . .
C5 C21 H21B 109.5 . .
C5 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C10 C22 H22A 109.5 . .
C10 C22 H22B 109.5 . .
C10 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 H23A 109.5 . .
C15 C23 H23B 109.5 . .
C15 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N5 C25 Co1 174.3(8) . .
N6 Co2 N5 91.2(3) . .
N6 Co2 N7 90.2(3) . .
N7 Co2 N5 91.7(3) . .
N8 Co2 N5 90.7(3) . .
N8 Co2 N6 178.0(4) . .
N8 Co2 N7 90.2(3) . .
N8 Co2 N9 89.1(3) . .
N9 Co2 N5 86.7(3) . .
N9 Co2 N6 90.5(3) . .
N9 Co2 N7 178.3(4) . .
C50 Co2 N5 177.2(3) . .
C50 Co2 N6 86.0(4) . .
C50 Co2 N7 88.6(4) . .
C50 Co2 N8 92.1(3) . .
C50 Co2 N9 93.0(3) . .
C26 N6 Co2 126.6(6) . .
C26 N6 C29 107.9(7) . .
C29 N6 Co2 125.4(6) . .
C31 N7 Co2 126.8(6) . .
C34 N7 Co2 126.3(6) . .
C34 N7 C31 106.8(7) . .
C36 N8 Co2 125.9(6) . .
C39 N8 Co2 128.2(6) . .
C39 N8 C36 105.8(7) . .
C41 N9 Co2 126.8(6) . .
C44 N9 Co2 126.6(6) . .
C44 N9 C41 106.6(7) . .
N6 C26 C27 109.3(8) . .
N6 C26 C45 126.8(8) . .
C45 C26 C27 123.6(8) . .
C26 C27 H27 127.0 . .
C28 C27 C26 106.1(8) . .
C28 C27 H27 127.0 . .
C27 C28 H28 126.1 . .
C27 C28 C29 107.9(8) . .
C29 C28 H28 126.1 . .
N6 C29 C28 108.5(8) . .
C30 C29 N6 126.0(8) . .
C30 C29 C28 124.9(8) . .
C29 C30 C31 123.5(9) . .
C29 C30 C46 118.3(8) . .
C31 C30 C46 117.9(8) . .
N7 C31 C32 109.7(8) . .
C30 C31 N7 124.6(8) . .
C30 C31 C32 125.2(9) . .
C31 C32 H32 126.6 . .
C33 C32 C31 106.8(9) . .
C33 C32 H32 126.6 . .
C32 C33 H33 126.1 . .
C32 C33 C34 107.8(9) . .
C34 C33 H33 126.1 . .
N7 C34 C33 108.6(8) . .
N7 C34 C35 125.0(9) . .
C35 C34 C33 126.2(8) . .
C34 C35 C47 118.1(9) . .
C36 C35 C34 123.1(8) . .
C36 C35 C47 117.7(8) . .
N8 C36 C37 109.2(8) . .
C35 C36 N8 124.7(8) . .
C35 C36 C37 125.9(9) . .
C36 C37 H37 126.2 . .
C38 C37 C36 107.5(8) . .
C38 C37 H37 126.2 . .
C37 C38 H38 126.2 . .
C37 C38 C39 107.6(8) . .
C39 C38 H38 126.2 . .
N8 C39 C38 109.7(8) . .
N8 C39 C40 124.6(8) . .
C40 C39 C38 125.4(9) . .
C39 C40 C48 118.1(9) . .
C41 C40 C39 123.4(9) . .
C41 C40 C48 118.3(9) . .
N9 C41 C42 107.3(8) . .
C40 C41 N9 124.8(8) . .
C40 C41 C42 127.2(8) . .
C41 C42 H42 125.3 . .
C43 C42 C41 109.4(9) . .
C43 C42 H42 125.3 . .
C42 C43 H43 126.3 . .
C42 C43 C44 107.5(9) . .
C44 C43 H43 126.3 . .
N9 C44 C43 109.2(9) . .
C45 C44 N9 125.8(8) . .
C45 C44 C43 124.3(9) . .
C26 C45 C49 118.2(8) . .
C44 C45 C26 121.7(8) . .
C44 C45 C49 119.8(8) . .
C30 C46 H46A 109.5 . .
C30 C46 H46B 109.5 . .
C30 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C35 C47 H47A 109.5 . .
C35 C47 H47B 109.5 . .
C35 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 H48A 109.5 . .
C40 C48 H48B 109.5 . .
C40 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C45 C49 H49A 109.5 . .
C45 C49 H49B 109.5 . .
C45 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N10 C50 Co2 173.2(8) . .
O1A C51A C52 122.3(14) . .
O1A C51A C53 125.7(14) . .
C53 C51A C52 111.3(11) . .
O1B C51B C52 127(2) . .
O1B C51B C53 120(2) . .
C53 C51B C52 110.3(14) . .
C51A C52 H52A 109.5 . .
C51A C52 H52B 109.5 . .
C51A C52 H52C 109.5 . .
C51B C52 H52D 109.5 . .
C51B C52 H52E 109.5 . .
C51B C52 H52F 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
H52D C52 H52E 109.5 . .
H52D C52 H52F 109.5 . .
H52E C52 H52F 109.5 . .
C51A C53 H53A 109.5 . .
C51A C53 H53B 109.5 . .
C51A C53 H53C 109.5 . .
C51B C53 H53D 109.5 . .
C51B C53 H53E 109.5 . .
C51B C53 H53F 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
H53D C53 H53E 109.5 . .
H53D C53 H53F 109.5 . .
H53E C53 H53F 109.5 . .
O2 C54 C55 124.7(19) . .
O2 C54 C56 117(2) . .
C56 C54 C55 118.6(14) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.967(7) .
Co1 N2 1.936(7) .
Co1 N3 1.934(8) .
Co1 N4 1.957(7) .
Co1 N10 1.958(9) 2_546
Co1 C25 1.884(11) .
N1 C1 1.388(12) .
N1 C4 1.346(11) .
N2 C6 1.408(14) .
N2 C9 1.347(13) .
N3 C11 1.397(13) .
N3 C14 1.360(13) .
N4 C16 1.380(10) .
N4 C19 1.348(10) .
N5 C25 1.104(11) .
N5 Co2 1.969(9) .
C1 C2 1.446(13) .
C1 C20 1.380(13) .
C2 H2 0.9500 .
C2 C3 1.324(16) .
C3 H3 0.9500 .
C3 C4 1.419(14) .
C4 C5 1.385(15) .
C5 C6 1.377(17) .
C5 C21 1.510(15) .
C6 C7 1.414(14) .
C7 H7 0.9500 .
C7 C8 1.336(19) .
C8 H8 0.9500 .
C8 C9 1.439(15) .
C9 C10 1.372(18) .
C10 C11 1.378(16) .
C10 C22 1.535(14) .
N10 Co1 1.958(9) 2_556
N10 C50 1.129(11) .
C11 C12 1.414(17) .
C12 H12 0.9500 .
C12 C13 1.314(17) .
C13 H13 0.9500 .
C13 C14 1.456(15) .
C14 C15 1.381(15) .
C15 C16 1.395(13) .
C15 C23 1.521(13) .
C16 C17 1.400(13) .
C17 H17 0.9500 .
C17 C18 1.319(15) .
C18 H18 0.9500 .
C18 C19 1.453(12) .
C19 C20 1.373(12) .
C20 C24 1.514(12) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
Co2 N6 1.947(7) .
Co2 N7 1.955(7) .
Co2 N8 1.943(6) .
Co2 N9 1.944(7) .
Co2 C50 1.865(11) .
N6 C26 1.349(11) .
N6 C29 1.389(11) .
N7 C31 1.376(12) .
N7 C34 1.372(10) .
N8 C36 1.396(11) .
N8 C39 1.352(11) .
N9 C41 1.386(11) .
N9 C44 1.386(12) .
C26 C27 1.459(12) .
C26 C45 1.394(13) .
C27 H27 0.9500 .
C27 C28 1.371(14) .
C28 H28 0.9500 .
C28 C29 1.428(12) .
C29 C30 1.368(12) .
C30 C31 1.371(12) .
C30 C46 1.530(12) .
C31 C32 1.411(13) .
C32 H32 0.9500 .
C32 C33 1.361(15) .
C33 H33 0.9500 .
C33 C34 1.424(14) .
C34 C35 1.376(13) .
C35 C36 1.375(14) .
C35 C47 1.544(12) .
C36 C37 1.416(12) .
C37 H37 0.9500 .
C37 C38 1.331(14) .
C38 H38 0.9500 .
C38 C39 1.432(12) .
C39 C40 1.387(13) .
C40 C41 1.353(13) .
C40 C48 1.531(13) .
C41 C42 1.432(13) .
C42 H42 0.9500 .
C42 C43 1.322(15) .
C43 H43 0.9500 .
C43 C44 1.417(13) .
C44 C45 1.375(13) .
C45 C49 1.512(12) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
O1A C51A 1.195(15) .
C51A C52 1.524(17) .
C51A C53 1.501(17) .
O1B C51B 1.19(2) .
C51B C52 1.54(2) .
C51B C53 1.50(2) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 H52D 0.9800 .
C52 H52E 0.9800 .
C52 H52F 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 H53D 0.9800 .
C53 H53E 0.9800 .
C53 H53F 0.9800 .
O2 C54 1.187(16) .
C54 C55 1.49(2) .
C54 C56 1.485(19) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
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
Co1 N1 C1 C2 177.6(7)
Co1 N1 C1 C20 0.7(15)
Co1 N1 C4 C3 -176.3(7)
Co1 N1 C4 C5 8.7(15)
Co1 N2 C6 C5 -7.5(17)
Co1 N2 C6 C7 -179.3(8)
Co1 N2 C9 C8 179.3(8)
Co1 N2 C9 C10 -7(2)
Co1 N3 C11 C10 5(2)
Co1 N3 C11 C12 179.1(10)
Co1 N3 C14 C13 -177.0(9)
Co1 N3 C14 C15 11.1(19)
Co1 N4 C16 C15 2.2(14)
Co1 N4 C16 C17 -174.8(7)
Co1 N4 C19 C18 173.1(6)
Co1 N4 C19 C20 -12.5(14)
N1 C1 C2 C3 -2.0(13)
N1 C1 C20 C19 11.0(18)
N1 C1 C20 C24 -179.2(10)
N1 C4 C5 C6 6.5(18)
N1 C4 C5 C21 177.6(11)
N2 C6 C7 C8 -0.3(14)
N2 C9 C10 C11 -10(2)
N2 C9 C10 C22 174.9(13)
N3 C11 C12 C13 -2.7(19)
N3 C14 C15 C16 8(2)
N3 C14 C15 C23 -178.5(12)
N4 C16 C17 C18 2.0(13)
N4 C19 C20 C1 -4.8(17)
N4 C19 C20 C24 -174.6(11)
C1 N1 C4 C3 0.0(11)
C1 N1 C4 C5 -175.0(10)
C1 C2 C3 C4 2.0(14)
C2 C1 C20 C19 -165.4(11)
C2 C1 C20 C24 4.4(18)
C2 C3 C4 N1 -1.3(14)
C2 C3 C4 C5 173.7(11)
C3 C4 C5 C6 -167.8(11)
C3 C4 C5 C21 3.4(18)
C4 N1 C1 C2 1.2(11)
C4 N1 C1 C20 -175.7(11)
C4 C5 C6 N2 -7.1(18)
C4 C5 C6 C7 163.6(11)
C5 C6 C7 C8 -172.3(12)
C6 N2 C9 C8 -0.6(14)
C6 N2 C9 C10 173.2(13)
C6 C7 C8 C9 -0.1(15)
C7 C8 C9 N2 0.4(16)
C7 C8 C9 C10 -173.4(14)
C8 C9 C10 C11 162.8(14)
C8 C9 C10 C22 -12(2)
C9 N2 C6 C5 172.3(12)
C9 N2 C6 C7 0.5(13)
C9 C10 C11 N3 11(2)
C9 C10 C11 C12 -161.9(15)
C10 C11 C12 C13 170.8(16)
C11 N3 C14 C13 1.5(15)
C11 N3 C14 C15 -170.4(12)
C11 C12 C13 C14 3.5(19)
C12 C13 C14 N3 -3.2(17)
C12 C13 C14 C15 168.7(14)
C13 C14 C15 C16 -162.6(13)
C13 C14 C15 C23 10.9(19)
C14 N3 C11 C10 -173.0(14)
C14 N3 C11 C12 0.6(16)
C14 C15 C16 N4 -14.7(18)
C14 C15 C16 C17 161.8(12)
C15 C16 C17 C18 -175.0(11)
C16 N4 C19 C18 -1.5(10)
C16 N4 C19 C20 172.9(10)
C16 C17 C18 C19 -2.8(13)
C17 C18 C19 N4 2.8(12)
C17 C18 C19 C20 -171.8(11)
C18 C19 C20 C1 168.7(10)
C18 C19 C20 C24 -1.1(17)
C19 N4 C16 C15 176.8(10)
C19 N4 C16 C17 -0.2(11)
C20 C1 C2 C3 175.0(11)
C21 C5 C6 N2 -178.3(11)
C21 C5 C6 C7 -7.7(19)
C22 C10 C11 N3 -174.4(13)
C22 C10 C11 C12 13(2)
C23 C15 C16 N4 171.8(11)
C23 C15 C16 C17 -11.7(17)
Co2 N6 C26 C27 177.5(7)
Co2 N6 C26 C45 -9.0(16)
Co2 N6 C29 C28 -178.6(7)
Co2 N6 C29 C30 -7.4(16)
Co2 N7 C31 C30 9.1(16)
Co2 N7 C31 C32 -178.6(8)
Co2 N7 C34 C33 -179.1(8)
Co2 N7 C34 C35 5.2(18)
Co2 N8 C36 C35 -8.3(16)
Co2 N8 C36 C37 176.6(7)
Co2 N8 C39 C38 -178.1(7)
Co2 N8 C39 C40 -3.9(16)
Co2 N9 C41 C40 12.4(14)
Co2 N9 C41 C42 -176.0(7)
Co2 N9 C44 C43 175.8(7)
Co2 N9 C44 C45 4.6(16)
N6 C26 C27 C28 4.8(13)
N6 C26 C45 C44 -4.3(19)
N6 C26 C45 C49 -177.7(12)
N6 C29 C30 C31 -8.8(18)
N6 C29 C30 C46 176.7(10)
N7 C31 C32 C33 -4.3(14)
N7 C34 C35 C36 14(2)
N7 C34 C35 C47 -177.2(12)
N8 C36 C37 C38 1.9(14)
N8 C39 C40 C41 -9.0(17)
N8 C39 C40 C48 176.8(10)
N9 C41 C42 C43 -0.4(12)
N9 C44 C45 C26 6.5(18)
N9 C44 C45 C49 179.8(11)
C26 N6 C29 C28 4.7(12)
C26 N6 C29 C30 175.9(11)
C26 C27 C28 C29 -1.8(13)
C27 C26 C45 C44 168.3(11)
C27 C26 C45 C49 -5.0(18)
C27 C28 C29 N6 -1.6(13)
C27 C28 C29 C30 -172.9(11)
C28 C29 C30 C31 161.0(11)
C28 C29 C30 C46 -13.5(17)
C29 N6 C26 C27 -5.8(12)
C29 N6 C26 C45 167.7(11)
C29 C30 C31 N7 7.9(18)
C29 C30 C31 C32 -163.2(12)
C30 C31 C32 C33 167.9(12)
C31 N7 C34 C33 -1.0(13)
C31 N7 C34 C35 -176.6(12)
C31 C32 C33 C34 3.6(15)
C32 C33 C34 N7 -1.6(15)
C32 C33 C34 C35 173.9(12)
C33 C34 C35 C36 -160.4(13)
C33 C34 C35 C47 8(2)
C34 N7 C31 C30 -169.0(11)
C34 N7 C31 C32 3.3(13)
C34 C35 C36 N8 -12.8(19)
C34 C35 C36 C37 161.5(12)
C35 C36 C37 C38 -173.1(12)
C36 N8 C39 C38 -1.4(12)
C36 N8 C39 C40 172.8(10)
C36 C37 C38 C39 -2.7(14)
C37 C38 C39 N8 2.6(13)
C37 C38 C39 C40 -171.5(11)
C38 C39 C40 C41 164.4(10)
C38 C39 C40 C48 -9.9(17)
C39 N8 C36 C35 174.9(11)
C39 N8 C36 C37 -0.3(12)
C39 C40 C41 N9 4.5(17)
C39 C40 C41 C42 -165.4(10)
C40 C41 C42 C43 170.8(11)
C41 N9 C44 C43 -1.2(11)
C41 N9 C44 C45 -172.4(11)
C41 C42 C43 C44 -0.3(13)
C42 C43 C44 N9 1.0(13)
C42 C43 C44 C45 172.3(11)
C43 C44 C45 C26 -163.4(11)
C43 C44 C45 C49 9.9(19)
C44 N9 C41 C40 -170.5(10)
C44 N9 C41 C42 1.0(10)
C45 C26 C27 C28 -168.9(11)
C46 C30 C31 N7 -177.6(10)
C46 C30 C31 C32 11.4(18)
C47 C35 C36 N8 178.8(11)
C47 C35 C36 C37 -6.9(19)
C48 C40 C41 N9 178.7(9)
C48 C40 C41 C42 8.9(16)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(5)
2 0.15(3)
3 0.03(3)
4 0.00(3)
