#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:31:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235750.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_7235750
loop_
_publ_author_name
'Karra, Jagadeswara R.'
'Jasuja, Himanshu'
'Huang, You-Gui'
'Walton, Krista S.'
_publ_section_title
;
 Structural stability of BTTB-based metal--organic frameworks under humid
 conditions
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1624
_journal_paper_doi               10.1039/C4TA01372G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C44 H26 Co2 N4 O8'
_chemical_formula_weight         856.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.664(6)
_cell_angle_beta                 103.082(6)
_cell_angle_gamma                90.032(6)
_cell_formula_units_Z            2
_cell_length_a                   11.761(5)
_cell_length_b                   15.417(6)
_cell_length_c                   15.705(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2740.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36659
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.648
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9699
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.381
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1601P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                6312
_reflns_number_total             9699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01372g2.cif
_cod_data_source_block           e:\reddy\red-20\r
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235750
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co -0.24104(4) 0.50945(3) 0.38390(3) 0.02072(11) Uani 1 1 d .
Co2 Co -0.28646(4) 0.48008(3) 0.20290(3) 0.02206(12) Uani 1 1 d .
O1 O -0.1222(2) 0.41702(17) 0.37085(17) 0.0376(7) Uani 1 1 d .
O4 O 0.6025(2) -0.42107(16) 0.21549(17) 0.0382(7) Uani 1 1 d .
O7 O -0.1287(2) -0.39207(17) 0.38794(18) 0.0431(7) Uani 1 1 d .
O6 O 0.5919(2) 0.38598(17) 0.19737(18) 0.0411(7) Uani 1 1 d .
O2 O -0.1629(2) 0.39014(16) 0.22334(17) 0.0397(7) Uani 1 1 d .
O5 O 0.6325(2) 0.41057(17) 0.34459(18) 0.0432(8) Uani 1 1 d .
O8 O -0.1535(2) -0.42605(16) 0.24313(18) 0.0411(7) Uani 1 1 d .
O3 O 0.6248(2) -0.40830(18) 0.36144(18) 0.0435(7) Uani 1 1 d .
N3 N -0.2307(4) 0.4792(4) 0.7857(4) 0.119(2) Uani 1 1 d D
N4 N -0.3098(5) 0.5102(4) 0.7999(4) 0.114(2) Uani 1 1 d D
N1 N -0.2374(3) 0.50492(19) 0.51470(17) 0.0326(8) Uani 1 1 d D
N2 N -0.2909(3) 0.4827(2) 1.07262(18) 0.0474(10) Uani 1 1 d DU
C33 C 0.5816(3) -0.3878(2) 0.2866(3) 0.0329(9) Uani 1 1 d .
C6 C 0.1276(3) -0.0019(2) 0.3093(3) 0.0350(10) Uani 1 1 d .
H6 H 0.0521 0.0009 0.3216 0.042 Uiso 1 1 calc R
C25 C 0.1104(3) -0.1617(2) 0.3070(3) 0.0384(10) Uani 1 1 d .
C5 C 0.1777(3) -0.0834(2) 0.3016(3) 0.0316(9) Uani 1 1 d .
C7 C 0.1144(3) 0.1559(2) 0.3024(3) 0.0347(10) Uani 1 1 d .
C31 C -0.1106(3) 0.3751(2) 0.2983(2) 0.0307(9) Uani 1 1 d .
C34 C -0.1097(3) -0.3807(2) 0.3161(3) 0.0353(10) Uani 1 1 d .
C20 C 0.4026(4) -0.1978(3) 0.2101(3) 0.0541(12) Uani 1 1 d .
H20 H 0.3888 -0.1672 0.1607 0.065 Uiso 1 1 calc R
C1 C 0.1805(3) 0.0761(2) 0.3001(3) 0.0335(9) Uani 1 1 d .
C16 C 0.4991(3) 0.2936(2) 0.2710(3) 0.0347(10) Uani 1 1 d .
C2 C 0.2915(3) 0.0716(2) 0.2828(3) 0.0378(10) Uani 1 1 d .
C10 C -0.0274(3) 0.3009(2) 0.3019(2) 0.0324(9) Uani 1 1 d .
C22 C 0.4995(3) -0.3117(2) 0.2840(3) 0.0346(10) Uani 1 1 d .
C8 C 0.0783(4) 0.1949(3) 0.2283(3) 0.0726(15) Uani 1 1 d .
H8 H 0.1043 0.1731 0.1764 0.087 Uiso 1 1 calc R
C28 C -0.0303(3) -0.3057(2) 0.3135(3) 0.0366(10) Uani 1 1 d .
C4 C 0.2910(3) -0.0859(2) 0.2844(3) 0.0349(10) Uani 1 1 d .
C9 C 0.0041(5) 0.2658(3) 0.2273(3) 0.0847(17) Uani 1 1 d .
H9 H -0.0239 0.2892 0.1741 0.102 Uiso 1 1 calc R
C32 C 0.5815(3) 0.3690(2) 0.2717(3) 0.0320(9) Uani 1 1 d .
C11 C 0.0148(5) 0.2689(3) 0.3780(3) 0.0720(15) Uani 1 1 d .
H11 H -0.0004 0.2970 0.4322 0.086 Uiso 1 1 calc R
C13 C 0.3581(3) 0.1510(2) 0.2779(3) 0.0379(10) Uani 1 1 d .
C15 C 0.4560(4) 0.2374(3) 0.2005(3) 0.0636(14) Uani 1 1 d .
H15 H 0.4722 0.2477 0.1463 0.076 Uiso 1 1 calc R
C14 C 0.3890(5) 0.1646(3) 0.1992(3) 0.0709(16) Uani 1 1 d .
H14 H 0.3638 0.1240 0.1462 0.085 Uiso 1 1 calc R
C3 C 0.3423(3) -0.0082(2) 0.2750(3) 0.0420(11) Uani 1 1 d .
H3 H 0.4176 -0.0104 0.2624 0.050 Uiso 1 1 calc R
C19 C 0.3577(3) -0.1688(2) 0.2835(3) 0.0393(10) Uani 1 1 d .
C36A C -0.1465(3) 0.50086(18) 0.6710(4) 0.0543(17) Uani 0.70 1 d PD
C40 C -0.2908(7) 0.4916(4) 0.8974(3) 0.105(3) Uani 1 1 d DU
C39A C -0.3441(6) 0.5056(5) 0.5376(4) 0.0601(18) Uani 0.70 1 d PD
C17 C 0.4731(4) 0.2800(3) 0.3483(3) 0.0662(14) Uani 1 1 d .
H17 H 0.5054 0.3189 0.4013 0.079 Uiso 1 1 calc R
C21 C 0.4687(4) -0.2732(3) 0.2106(3) 0.0509(12) Uani 1 1 d .
H21 H 0.4924 -0.2978 0.1584 0.061 Uiso 1 1 calc R
C23 C 0.4552(4) -0.2812(3) 0.3565(3) 0.0482(11) Uani 1 1 d .
H23 H 0.4736 -0.3093 0.4074 0.058 Uiso 1 1 calc R
C18 C 0.4006(5) 0.2106(3) 0.3506(4) 0.0774(17) Uani 1 1 d .
H18 H 0.3801 0.2046 0.4046 0.093 Uiso 1 1 calc R
C35A C -0.1515(3) 0.49920(17) 0.5726(4) 0.0571(17) Uani 0.70 1 d PD
C26 C 0.0929(4) -0.2344(3) 0.2424(3) 0.0517(12) Uani 1 1 d .
H26 H 0.1323 -0.2362 0.1957 0.062 Uiso 1 1 calc R
C29 C -0.0104(4) -0.2361(3) 0.3812(3) 0.0515(12) Uani 1 1 d .
H29 H -0.0438 -0.2373 0.4307 0.062 Uiso 1 1 calc R
C24 C 0.3846(4) -0.2102(3) 0.3554(3) 0.0513(12) Uani 1 1 d .
H24 H 0.3542 -0.1900 0.4057 0.062 Uiso 1 1 calc R
C12 C 0.0813(5) 0.1936(3) 0.3755(3) 0.0825(17) Uani 1 1 d .
H12 H 0.1041 0.1680 0.4279 0.099 Uiso 1 1 calc R
C44 C -0.3575(7) 0.5343(6) 0.9333(4) 0.150(3) Uani 1 1 d DU
H44 H -0.4128 0.5702 0.9024 0.180 Uiso 1 1 calc R
C37 C -0.2529(4) 0.4965(3) 0.6869(3) 0.0587(14) Uani 1 1 d D
C30 C 0.0578(4) -0.1640(3) 0.3782(3) 0.0540(13) Uani 1 1 d .
H30 H 0.0690 -0.1156 0.4248 0.065 Uiso 1 1 calc R
C27 C 0.0218(4) -0.3035(3) 0.2424(3) 0.0534(13) Uani 1 1 d .
H27 H 0.0075 -0.3504 0.1942 0.064 Uiso 1 1 calc R
C41 C -0.2271(7) 0.4329(5) 0.9416(4) 0.155(3) Uani 1 1 d DU
H41 H -0.1764 0.3961 0.9143 0.186 Uiso 1 1 calc R
C43 C -0.3495(5) 0.5285(4) 1.0267(3) 0.076(2) Uani 1.000(12) 1 d DU
H43 H -0.3980 0.5668 1.0547 0.092 Uiso 1 1 calc R
C38A C -0.3468(3) 0.5103(2) 0.6278(4) 0.073(2) Uani 0.70 1 d PD
C42 C -0.2358(3) 0.4263(2) 1.0272(3) 0.113(2) Uani 1 1 d DU
H42 H -0.2002 0.3787 1.0539 0.135 Uiso 1 1 calc R
C38B C -0.2827(3) 0.5658(2) 0.6514(3) 0.073(2) Uani 0.30 1 d PRDU
C39B C -0.2697(12) 0.5778(8) 0.5666(6) 0.0601(18) Uani 0.30 1 d PDU
C36B C -0.1991(5) 0.4395(3) 0.6446(5) 0.0543(17) Uani 0.30 1 d PDU
C35B C -0.1998(5) 0.4356(2) 0.5561(6) 0.0571(17) Uani 0.30 1 d PDU
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'
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'
H H 0.0000 0.0000 '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
O7 Co1 O1 93.24(11) 1_565 .
O7 Co1 O3 89.79(12) 1_565 1_465
O1 Co1 O3 164.53(11) . 1_465
O7 Co1 O5 164.76(11) 1_565 1_455
O1 Co1 O5 87.69(11) . 1_455
O3 Co1 O5 85.47(11) 1_465 1_455
O7 Co1 N1 104.14(11) 1_565 .
O1 Co1 N1 96.51(12) . .
O3 Co1 N1 97.44(12) 1_465 .
O5 Co1 N1 90.85(11) 1_455 .
O7 Co1 Co2 90.64(8) 1_565 .
O1 Co1 Co2 82.39(7) . .
O3 Co1 Co2 82.41(8) 1_465 .
O5 Co1 Co2 74.40(8) 1_455 .
N1 Co1 Co2 165.23(8) . .
O6 Co2 O2 88.74(11) 1_455 .
O6 Co2 O4 93.62(11) 1_455 1_465
O2 Co2 O4 165.68(11) . 1_465
O6 Co2 N2 102.85(12) 1_455 1_554
O2 Co2 N2 97.56(13) . 1_554
O4 Co2 N2 95.68(13) 1_465 1_554
O6 Co2 O8 165.02(11) 1_455 1_565
O2 Co2 O8 87.11(11) . 1_565
O4 Co2 O8 87.01(11) 1_465 1_565
N2 Co2 O8 91.96(12) 1_554 1_565
O6 Co2 Co1 91.13(8) 1_455 .
O2 Co2 Co1 83.14(8) . .
O4 Co2 Co1 82.70(8) 1_465 .
N2 Co2 Co1 166.01(10) 1_554 .
O8 Co2 Co1 74.09(8) 1_565 .
C31 O1 Co1 124.8(2) . .
C33 O4 Co2 124.0(2) . 1_645
C34 O7 Co1 116.0(2) . 1_545
C32 O6 Co2 115.0(2) . 1_655
C31 O2 Co2 124.2(2) . .
C32 O5 Co1 134.2(3) . 1_655
C34 O8 Co2 132.9(3) . 1_545
C33 O3 Co1 123.3(2) . 1_645
N4 N3 C37 96.2(6) . .
N3 N4 C40 97.0(6) . .
C35A N1 C35B 50.3(2) . .
C35A N1 C39A 117.1(4) . .
C35B N1 C39A 93.9(5) . .
C35A N1 C39B 89.8(6) . .
C35B N1 C39B 116.6(6) . .
C39A N1 C39B 59.2(6) . .
C35A N1 Co1 126.4(3) . .
C35B N1 Co1 123.8(4) . .
C39A N1 Co1 116.5(3) . .
C39B N1 Co1 119.5(5) . .
C43 N2 C42 111.5(4) . .
C43 N2 Co2 126.1(4) . 1_556
C42 N2 Co2 122.1(3) . 1_556
O4 C33 O3 126.5(3) . .
O4 C33 C22 116.7(3) . .
O3 C33 C22 116.7(3) . .
C5 C6 C1 124.4(3) . .
C5 C6 H6 117.8 . .
C1 C6 H6 117.8 . .
C26 C25 C30 117.0(4) . .
C26 C25 C5 122.4(4) . .
C30 C25 C5 120.5(3) . .
C6 C5 C4 116.8(3) . .
C6 C5 C25 119.4(3) . .
C4 C5 C25 123.7(3) . .
C12 C7 C8 116.2(4) . .
C12 C7 C1 122.4(4) . .
C8 C7 C1 121.3(4) . .
O2 C31 O1 125.2(3) . .
O2 C31 C10 117.5(3) . .
O1 C31 C10 117.3(3) . .
O7 C34 O8 125.4(4) . .
O7 C34 C28 118.9(3) . .
O8 C34 C28 115.7(4) . .
C19 C20 C21 118.3(4) . .
C19 C20 H20 120.8 . .
C21 C20 H20 120.8 . .
C2 C1 C6 117.4(3) . .
C2 C1 C7 123.5(3) . .
C6 C1 C7 118.9(3) . .
C15 C16 C17 117.7(4) . .
C15 C16 C32 123.1(4) . .
C17 C16 C32 119.2(3) . .
C3 C2 C1 118.9(3) . .
C3 C2 C13 119.4(3) . .
C1 C2 C13 121.7(3) . .
C9 C10 C11 120.0(4) . .
C9 C10 C31 118.7(4) . .
C11 C10 C31 121.3(4) . .
C21 C22 C23 119.2(4) . .
C21 C22 C33 120.6(4) . .
C23 C22 C33 120.3(4) . .
C7 C8 C9 121.7(4) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C29 C28 C27 118.8(4) . .
C29 C28 C34 119.6(4) . .
C27 C28 C34 121.6(4) . .
C3 C4 C5 118.2(3) . .
C3 C4 C19 120.5(3) . .
C5 C4 C19 121.1(3) . .
C10 C9 C8 119.8(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
O5 C32 O6 124.9(3) . .
O5 C32 C16 118.0(3) . .
O6 C32 C16 117.0(3) . .
C10 C11 C12 118.9(4) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C18 C13 C14 116.7(4) . .
C18 C13 C2 121.4(4) . .
C14 C13 C2 121.7(4) . .
C16 C15 C14 124.5(5) . .
C16 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
C15 C14 C13 118.6(4) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C2 C3 C4 124.2(3) . .
C2 C3 H3 117.9 . .
C4 C3 H3 117.9 . .
C24 C19 C20 119.8(4) . .
C24 C19 C4 121.6(4) . .
C20 C19 C4 118.3(4) . .
C36B C36A C37 62.4(4) . .
C36B C36A C35A 81.2(6) . .
C37 C36A C35A 111.9(4) . .
C36B C36A C38B 90.1(4) . .
C37 C36A C38B 43.4(2) . .
C35A C36A C38B 85.7(3) . .
C36B C36A C35B 45.9(5) . .
C37 C36A C35B 91.3(3) . .
C35A C36A C35B 35.4(2) . .
C38B C36A C35B 88.7(3) . .
C44 C40 C41 117.7(6) . .
C44 C40 N4 109.0(6) . .
C41 C40 N4 132.7(6) . .
C39B C39A N1 60.7(6) . .
C39B C39A C38A 84.8(5) . .
N1 C39A C38A 119.1(5) . .
C39B C39A C38B 48.8(4) . .
N1 C39A C38B 93.2(4) . .
C38A C39A C38B 36.02(19) . .
C39B C39A C35B 85.6(6) . .
N1 C39A C35B 42.6(3) . .
C38A C39A C35B 90.8(5) . .
C38B C39A C35B 86.1(4) . .
C16 C17 C18 120.8(4) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C22 C21 C20 121.2(4) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C24 C23 C22 120.3(4) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C13 C18 C17 121.5(5) . .
C13 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C35B C35A N1 71.8(4) . .
C35B C35A C36A 91.0(6) . .
N1 C35A C36A 127.1(4) . .
C35B C35A C36B 52.4(5) . .
N1 C35A C36B 104.9(3) . .
C36A C35A C36B 38.7(2) . .
C35B C35A C39B 102.5(6) . .
N1 C35A C39B 49.1(4) . .
C36A C35A C39B 89.9(4) . .
C36B C35A C39B 95.8(5) . .
C27 C26 C25 122.8(4) . .
C27 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C28 C29 C30 120.7(4) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C19 C24 C23 120.8(4) . .
C19 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C7 C12 C11 123.0(4) . .
C7 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C40 C44 C43 117.1(7) . .
C40 C44 H44 121.4 . .
C43 C44 H44 121.4 . .
C36B C37 C38B 116.2(5) . .
C36B C37 C38A 103.9(5) . .
C38B C37 C38A 50.1(2) . .
C36B C37 C36A 49.8(2) . .
C38B C37 C36A 91.4(4) . .
C38A C37 C36A 121.6(4) . .
C36B C37 N3 108.4(5) . .
C38B C37 N3 131.9(4) . .
C38A C37 N3 133.7(5) . .
C36A C37 N3 104.6(4) . .
C29 C30 C25 120.6(4) . .
C29 C30 H30 119.7 . .
C25 C30 H30 119.7 . .
C26 C27 C28 119.8(4) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C40 C41 C42 119.7(6) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
N2 C43 C44 129.4(6) . .
N2 C43 H43 115.3 . .
C44 C43 H43 115.3 . .
C38B C38A C37 64.0(3) . .
C38B C38A C39A 95.0(5) . .
C37 C38A C39A 120.8(4) . .
C38B C38A C39B 48.5(4) . .
C37 C38A C39B 95.6(5) . .
C39A C38A C39B 46.6(4) . .
N2 C42 C41 122.9(5) . .
N2 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
C38A C38B C37 65.9(4) . .
C38A C38B C39B 95.7(6) . .
C37 C38B C39B 124.4(6) . .
C38A C38B C39A 49.0(4) . .
C37 C38B C39A 95.6(3) . .
C39B C38B C39A 46.9(6) . .
C38A C38B C36A 98.1(3) . .
C37 C38B C36A 45.2(3) . .
C39B C38B C36A 91.9(6) . .
C39A C38B C36A 95.0(3) . .
C39A C39B N1 60.1(6) . .
C39A C39B C38B 84.3(7) . .
N1 C39B C38B 116.5(9) . .
C39A C39B C35A 85.8(7) . .
N1 C39B C35A 41.1(4) . .
C38B C39B C35A 90.7(7) . .
C39A C39B C38A 48.6(5) . .
N1 C39B C38A 93.9(7) . .
C38B C39B C38A 35.8(3) . .
C35A C39B C38A 90.0(6) . .
C36A C36B C37 67.8(4) . .
C36A C36B C35B 99.2(6) . .
C37 C36B C35B 123.8(6) . .
C36A C36B C35A 60.1(5) . .
C37 C36B C35A 102.6(4) . .
C35B C36B C35A 39.1(2) . .
C35A C35B N1 57.9(4) . .
C35A C35B C36B 88.5(6) . .
N1 C35B C36B 119.4(5) . .
C35A C35B C36A 53.6(5) . .
N1 C35B C36A 96.5(3) . .
C36B C35B C36A 35.0(2) . .
C35A C35B C39A 85.9(4) . .
N1 C35B C39A 43.5(3) . .
C36B C35B C39A 90.8(5) . .
C36A C35B C39A 90.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 1.997(3) 1_565
Co1 O1 2.018(3) .
Co1 O3 2.027(3) 1_465
Co1 O5 2.053(3) 1_455
Co1 N1 2.057(3) .
Co1 Co2 2.7378(12) .
Co2 O6 2.016(3) 1_455
Co2 O2 2.016(3) .
Co2 O4 2.024(3) 1_465
Co2 N2 2.041(3) 1_554
Co2 O8 2.053(2) 1_565
O1 C31 1.258(4) .
O4 C33 1.234(5) .
O4 Co2 2.024(3) 1_645
O7 C34 1.236(5) .
O7 Co1 1.997(3) 1_545
O6 C32 1.265(5) .
O6 Co2 2.016(3) 1_655
O2 C31 1.254(4) .
O5 C32 1.245(4) .
O5 Co1 2.053(3) 1_655
O8 C34 1.249(4) .
O8 Co2 2.053(2) 1_545
O3 C33 1.258(5) .
O3 Co1 2.027(3) 1_645
N3 N4 1.098(6) .
N3 C37 1.577(7) .
N4 C40 1.566(8) .
N1 C35A 1.210(5) .
N1 C35B 1.357(7) .
N1 C39A 1.382(7) .
N1 C39B 1.391(11) .
N2 C43 1.194(6) .
N2 C42 1.306(5) .
N2 Co2 2.041(3) 1_556
C33 C22 1.519(5) .
C6 C5 1.388(5) .
C6 C1 1.396(5) .
C6 H6 0.9500 .
C25 C26 1.374(6) .
C25 C30 1.400(6) .
C25 C5 1.468(5) .
C5 C4 1.417(5) .
C7 C12 1.344(6) .
C7 C8 1.372(6) .
C7 C1 1.455(5) .
C31 C10 1.505(5) .
C34 C28 1.497(5) .
C20 C19 1.389(6) .
C20 C21 1.399(6) .
C20 H20 0.9500 .
C1 C2 1.393(5) .
C16 C15 1.299(6) .
C16 C17 1.362(6) .
C16 C32 1.511(5) .
C2 C3 1.369(5) .
C2 C13 1.473(5) .
C10 C9 1.345(6) .
C10 C11 1.351(6) .
C22 C21 1.353(6) .
C22 C23 1.377(6) .
C8 C9 1.400(6) .
C8 H8 0.9500 .
C28 C29 1.371(6) .
C28 C27 1.394(6) .
C4 C3 1.382(5) .
C4 C19 1.500(5) .
C9 H9 0.9500 .
C11 C12 1.401(7) .
C11 H11 0.9500 .
C13 C18 1.351(6) .
C13 C14 1.410(6) .
C15 C14 1.365(6) .
C15 H15 0.9500 .
C14 H14 0.9500 .
C3 H3 0.9500 .
C19 C24 1.357(6) .
C36A C36B 1.102(2) .
C36A C37 1.334(6) .
C36A C35A 1.529(8) .
C36A C38B 1.880(6) .
C36A C35B 1.898(9) .
C40 C44 1.207(10) .
C40 C41 1.349(9) .
C39A C39B 1.370(14) .
C39A C38A 1.415(8) .
C39A C38B 1.868(7) .
C39A C35B 2.001(9) .
C17 C18 1.378(7) .
C17 H17 0.9500 .
C21 H21 0.9500 .
C23 C24 1.373(6) .
C23 H23 0.9500 .
C18 H18 0.9500 .
C35A C35B 1.099(2) .
C35A C36B 1.742(9) .
C35A C39B 1.840(13) .
C26 C27 1.354(6) .
C26 H26 0.9500 .
C29 C30 1.382(6) .
C29 H29 0.9500 .
C24 H24 0.9500 .
C12 H12 0.9500 .
C44 C43 1.463(8) .
C44 H44 0.9500 .
C37 C36B 1.278(8) .
C37 C38B 1.291(6) .
C37 C38A 1.312(6) .
C30 H30 0.9500 .
C27 H27 0.9500 .
C41 C42 1.391(7) .
C41 H41 0.9500 .
C43 H43 0.9500 .
C38A C38B 1.103(2) .
C38A C39B 1.878(13) .
C42 H42 0.9500 .
C38B C39B 1.413(10) .
C36B C35B 1.380(10) .
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_4
O7 Co1 Co2 O6 -176.42(11) 1_565 1_455
O1 Co1 Co2 O6 90.40(11) . 1_455
O3 Co1 Co2 O6 -86.72(12) 1_465 1_455
O5 Co1 Co2 O6 0.67(11) 1_455 1_455
N1 Co1 Co2 O6 3.7(4) . 1_455
O7 Co1 Co2 O2 94.99(12) 1_565 .
O1 Co1 Co2 O2 1.80(11) . .
O3 Co1 Co2 O2 -175.31(11) 1_465 .
O5 Co1 Co2 O2 -87.92(12) 1_455 .
N1 Co1 Co2 O2 -84.9(4) . .
O7 Co1 Co2 O4 -82.91(11) 1_565 1_465
O1 Co1 Co2 O4 -176.09(10) . 1_465
O3 Co1 Co2 O4 6.79(11) 1_465 1_465
O5 Co1 Co2 O4 94.18(11) 1_455 1_465
N1 Co1 Co2 O4 97.2(4) . 1_465
O7 Co1 Co2 N2 1.3(5) 1_565 1_554
O1 Co1 Co2 N2 -91.9(5) . 1_554
O3 Co1 Co2 N2 91.0(5) 1_465 1_554
O5 Co1 Co2 N2 178.3(5) 1_455 1_554
N1 Co1 Co2 N2 -178.6(6) . 1_554
O7 Co1 Co2 O8 6.05(11) 1_565 1_565
O1 Co1 Co2 O8 -87.13(11) . 1_565
O3 Co1 Co2 O8 95.75(12) 1_465 1_565
O5 Co1 Co2 O8 -176.86(11) 1_455 1_565
N1 Co1 Co2 O8 -173.8(4) . 1_565
O7 Co1 O1 C31 -95.2(3) 1_565 .
O3 Co1 O1 C31 5.8(6) 1_465 .
O5 Co1 O1 C31 69.6(3) 1_455 .
N1 Co1 O1 C31 160.1(3) . .
Co2 Co1 O1 C31 -5.0(3) . .
O6 Co2 O2 C31 -90.8(3) 1_455 .
O4 Co2 O2 C31 9.0(6) 1_465 .
N2 Co2 O2 C31 166.4(3) 1_554 .
O8 Co2 O2 C31 74.8(3) 1_565 .
Co1 Co2 O2 C31 0.5(3) . .
C37 N3 N4 C40 178.8(4) . .
O7 Co1 N1 C35A -53.8(3) 1_565 .
O1 Co1 N1 C35A 41.2(3) . .
O3 Co1 N1 C35A -145.4(3) 1_465 .
O5 Co1 N1 C35A 129.0(3) 1_455 .
Co2 Co1 N1 C35A 126.1(3) . .
O7 Co1 N1 C35B -116.3(3) 1_565 .
O1 Co1 N1 C35B -21.3(3) . .
O3 Co1 N1 C35B 152.0(3) 1_465 .
O5 Co1 N1 C35B 66.5(3) 1_455 .
Co2 Co1 N1 C35B 63.5(5) . .
O7 Co1 N1 C39A 128.5(4) 1_565 .
O1 Co1 N1 C39A -136.5(4) . .
O3 Co1 N1 C39A 36.8(4) 1_465 .
O5 Co1 N1 C39A -48.7(4) 1_455 .
Co2 Co1 N1 C39A -51.6(6) . .
O7 Co1 N1 C39B 60.5(7) 1_565 .
O1 Co1 N1 C39B 155.6(6) . .
O3 Co1 N1 C39B -31.1(7) 1_465 .
O5 Co1 N1 C39B -116.7(7) 1_455 .
Co2 Co1 N1 C39B -119.6(7) . .
Co2 O4 C33 O3 0.5(5) 1_645 .
Co2 O4 C33 C22 177.6(2) 1_645 .
Co1 O3 C33 O4 9.4(5) 1_645 .
Co1 O3 C33 C22 -167.7(2) 1_645 .
C1 C6 C5 C4 0.9(6) . .
C1 C6 C5 C25 -176.1(4) . .
C26 C25 C5 C6 126.0(4) . .
C30 C25 C5 C6 -52.1(5) . .
C26 C25 C5 C4 -50.9(6) . .
C30 C25 C5 C4 131.1(4) . .
Co2 O2 C31 O1 -4.6(5) . .
Co2 O2 C31 C10 175.4(2) . .
Co1 O1 C31 O2 7.3(5) . .
Co1 O1 C31 C10 -172.7(2) . .
Co1 O7 C34 O8 -1.0(5) 1_545 .
Co1 O7 C34 C28 177.5(3) 1_545 .
Co2 O8 C34 O7 11.1(6) 1_545 .
Co2 O8 C34 C28 -167.4(2) 1_545 .
C5 C6 C1 C2 -0.5(6) . .
C5 C6 C1 C7 174.9(4) . .
C12 C7 C1 C2 -118.8(5) . .
C8 C7 C1 C2 63.9(6) . .
C12 C7 C1 C6 66.1(6) . .
C8 C7 C1 C6 -111.2(5) . .
C6 C1 C2 C3 0.4(6) . .
C7 C1 C2 C3 -174.7(4) . .
C6 C1 C2 C13 -175.8(4) . .
C7 C1 C2 C13 9.0(6) . .
O2 C31 C10 C9 12.6(6) . .
O1 C31 C10 C9 -167.5(4) . .
O2 C31 C10 C11 -166.8(4) . .
O1 C31 C10 C11 13.2(6) . .
O4 C33 C22 C21 -11.4(5) . .
O3 C33 C22 C21 165.9(4) . .
O4 C33 C22 C23 168.4(4) . .
O3 C33 C22 C23 -14.2(5) . .
C12 C7 C8 C9 -4.5(7) . .
C1 C7 C8 C9 172.9(4) . .
O7 C34 C28 C29 -21.0(6) . .
O8 C34 C28 C29 157.6(4) . .
O7 C34 C28 C27 160.9(4) . .
O8 C34 C28 C27 -20.5(5) . .
C6 C5 C4 C3 -1.2(6) . .
C25 C5 C4 C3 175.7(4) . .
C6 C5 C4 C19 174.1(4) . .
C25 C5 C4 C19 -9.0(6) . .
C11 C10 C9 C8 1.5(8) . .
C31 C10 C9 C8 -177.8(4) . .
C7 C8 C9 C10 4.2(8) . .
Co1 O5 C32 O6 -6.7(6) 1_655 .
Co1 O5 C32 C16 174.6(2) 1_655 .
Co2 O6 C32 O5 6.4(5) 1_655 .
Co2 O6 C32 C16 -174.8(2) 1_655 .
C15 C16 C32 O5 -168.7(4) . .
C17 C16 C32 O5 7.5(5) . .
C15 C16 C32 O6 12.5(6) . .
C17 C16 C32 O6 -171.4(4) . .
C9 C10 C11 C12 -6.5(8) . .
C31 C10 C11 C12 172.9(4) . .
C3 C2 C13 C18 -107.4(5) . .
C1 C2 C13 C18 68.8(6) . .
C3 C2 C13 C14 67.0(6) . .
C1 C2 C13 C14 -116.7(5) . .
C17 C16 C15 C14 -1.8(8) . .
C32 C16 C15 C14 174.5(5) . .
C16 C15 C14 C13 3.8(8) . .
C18 C13 C14 C15 -1.9(7) . .
C2 C13 C14 C15 -176.6(4) . .
C1 C2 C3 C4 -0.8(7) . .
C13 C2 C3 C4 175.5(4) . .
C5 C4 C3 C2 1.2(6) . .
C19 C4 C3 C2 -174.1(4) . .
C21 C20 C19 C24 4.1(6) . .
C21 C20 C19 C4 177.5(4) . .
C3 C4 C19 C24 116.0(5) . .
C5 C4 C19 C24 -59.1(5) . .
C3 C4 C19 C20 -57.3(5) . .
C5 C4 C19 C20 127.6(4) . .
N3 N4 C40 C44 167.6(7) . .
N3 N4 C40 C41 -21.0(10) . .
C35A N1 C39A C39B 72.0(6) . .
C35B N1 C39A C39B 118.8(6) . .
Co1 N1 C39A C39B -110.1(6) . .
C35A N1 C39A C38A 7.5(8) . .
C35B N1 C39A C38A 54.3(6) . .
C39B N1 C39A C38A -64.5(7) . .
Co1 N1 C39A C38A -174.6(4) . .
C35A N1 C39A C38B 33.9(5) . .
C35B N1 C39A C38B 80.7(4) . .
C39B N1 C39A C38B -38.1(6) . .
Co1 N1 C39A C38B -148.2(2) . .
C35A N1 C39A C35B -46.8(4) . .
C39B N1 C39A C35B -118.8(6) . .
Co1 N1 C39A C35B 131.1(4) . .
C15 C16 C17 C18 -2.0(7) . .
C32 C16 C17 C18 -178.4(4) . .
C23 C22 C21 C20 6.5(6) . .
C33 C22 C21 C20 -173.7(4) . .
C19 C20 C21 C22 -7.2(6) . .
C21 C22 C23 C24 -2.7(6) . .
C33 C22 C23 C24 177.5(4) . .
C14 C13 C18 C17 -1.6(8) . .
C2 C13 C18 C17 173.1(4) . .
C16 C17 C18 C13 3.7(8) . .
C39A N1 C35A C35B 71.0(6) . .
C39B N1 C35A C35B 125.8(7) . .
Co1 N1 C35A C35B -106.7(5) . .
C35B N1 C35A C36A -77.0(6) . .
C39A N1 C35A C36A -5.9(5) . .
C39B N1 C35A C36A 48.8(6) . .
Co1 N1 C35A C36A 176.3(2) . .
C35B N1 C35A C36B -41.2(5) . .
C39A N1 C35A C36B 29.9(5) . .
C39B N1 C35A C36B 84.6(6) . .
Co1 N1 C35A C36B -147.8(3) . .
C35B N1 C35A C39B -125.8(7) . .
C39A N1 C35A C39B -54.8(6) . .
Co1 N1 C35A C39B 127.5(6) . .
C36B C36A C35A C35B -3.0(5) . .
C37 C36A C35A C35B -58.4(5) . .
C38B C36A C35A C35B -93.8(4) . .
C36B C36A C35A N1 64.7(5) . .
C37 C36A C35A N1 9.3(5) . .
C38B C36A C35A N1 -26.1(3) . .
C35B C36A C35A N1 67.8(4) . .
C37 C36A C35A C36B -55.4(4) . .
C38B C36A C35A C36B -90.8(4) . .
C35B C36A C35A C36B 3.0(5) . .
C36B C36A C35A C39B 99.4(5) . .
C37 C36A C35A C39B 44.0(5) . .
C38B C36A C35A C39B 8.6(4) . .
C35B C36A C35A C39B 102.5(6) . .
C30 C25 C26 C27 4.6(6) . .
C5 C25 C26 C27 -173.5(4) . .
C27 C28 C29 C30 1.5(7) . .
C34 C28 C29 C30 -176.7(4) . .
C20 C19 C24 C23 -0.5(6) . .
C4 C19 C24 C23 -173.6(4) . .
C22 C23 C24 C19 -0.3(6) . .
C8 C7 C12 C11 -0.6(8) . .
C1 C7 C12 C11 -178.1(5) . .
C10 C11 C12 C7 6.2(8) . .
C41 C40 C44 C43 9.5(11) . .
N4 C40 C44 C43 -177.5(6) . .
C35A C36A C37 C36B 66.6(5) . .
C38B C36A C37 C36B 123.9(6) . .
C35B C36A C37 C36B 37.1(5) . .
C36B C36A C37 C38B -123.9(6) . .
C35A C36A C37 C38B -57.2(3) . .
C35B C36A C37 C38B -86.8(3) . .
C36B C36A C37 C38A -81.4(6) . .
C35A C36A C37 C38A -14.8(5) . .
C38B C36A C37 C38A 42.5(3) . .
C35B C36A C37 C38A -44.3(5) . .
C36B C36A C37 N3 102.0(6) . .
C35A C36A C37 N3 168.6(3) . .
C38B C36A C37 N3 -134.2(5) . .
C35B C36A C37 N3 139.0(4) . .
N4 N3 C37 C36B -155.6(6) . .
N4 N3 C37 C38B 46.8(8) . .
N4 N3 C37 C38A -23.7(8) . .
N4 N3 C37 C36A 152.4(5) . .
C28 C29 C30 C25 -1.7(7) . .
C26 C25 C30 C29 -1.3(6) . .
C5 C25 C30 C29 176.8(4) . .
C25 C26 C27 C28 -4.9(7) . .
C29 C28 C27 C26 1.6(6) . .
C34 C28 C27 C26 179.8(4) . .
C44 C40 C41 C42 -3.0(10) . .
N4 C40 C41 C42 -173.9(6) . .
C42 N2 C43 C44 -6.2(8) . .
Co2 N2 C43 C44 179.9(5) 1_556 .
C40 C44 C43 N2 -5.5(12) . .
C36B C37 C38A C38B -112.7(5) . .
C36A C37 C38A C38B -61.6(5) . .
N3 C37 C38A C38B 113.9(6) . .
C36B C37 C38A C39A -33.0(6) . .
C38B C37 C38A C39A 79.7(5) . .
C36A C37 C38A C39A 18.1(7) . .
N3 C37 C38A C39A -166.4(6) . .
C36B C37 C38A C39B -74.8(5) . .
C38B C37 C38A C39B 37.9(4) . .
C36A C37 C38A C39B -23.6(6) . .
N3 C37 C38A C39B 151.8(6) . .
C39B C39A C38A C38B -3.3(7) . .
N1 C39A C38A C38B 48.9(6) . .
C35B C39A C38A C38B 82.2(4) . .
C39B C39A C38A C37 -65.9(8) . .
N1 C39A C38A C37 -13.6(8) . .
C38B C39A C38A C37 -62.5(4) . .
C35B C39A C38A C37 19.7(5) . .
N1 C39A C38A C39B 52.2(7) . .
C38B C39A C38A C39B 3.3(7) . .
C35B C39A C38A C39B 85.5(6) . .
C43 N2 C42 C41 13.2(6) . .
Co2 N2 C42 C41 -172.6(4) 1_556 .
C40 C41 C42 N2 -9.7(8) . .
C39A C38A C38B C37 -122.0(4) . .
C39B C38A C38B C37 -125.2(7) . .
C37 C38A C38B C39B 125.2(7) . .
C39A C38A C38B C39B 3.2(7) . .
C37 C38A C38B C39A 122.0(4) . .
C39B C38A C38B C39A -3.2(7) . .
C37 C38A C38B C36A 32.5(3) . .
C39A C38A C38B C36A -89.5(4) . .
C39B C38A C38B C36A -92.7(6) . .
C36B C37 C38B C38A 86.5(5) . .
C36A C37 C38B C38A 131.5(4) . .
N3 C37 C38B C38A -117.4(6) . .
C36B C37 C38B C39B 6.4(9) . .
C38A C37 C38B C39B -80.0(8) . .
C36A C37 C38B C39B 51.5(8) . .
N3 C37 C38B C39B 162.6(8) . .
C36B C37 C38B C39A 46.5(5) . .
C38A C37 C38B C39A -40.0(4) . .
C36A C37 C38B C39A 91.5(4) . .
N3 C37 C38B C39A -157.4(5) . .
C36B C37 C38B C36A -45.0(4) . .
C38A C37 C38B C36A -131.5(4) . .
N3 C37 C38B C36A 111.1(6) . .
C39B C39A C38B C38A 175.6(9) . .
N1 C39A C38B C38A -138.7(6) . .
C35B C39A C38B C38A -96.7(5) . .
C39B C39A C38B C37 -133.3(8) . .
N1 C39A C38B C37 -87.7(5) . .
C38A C39A C38B C37 51.1(4) . .
C35B C39A C38B C37 -45.7(4) . .
N1 C39A C38B C39B 45.7(8) . .
C38A C39A C38B C39B -175.6(9) . .
C35B C39A C38B C39B 87.6(8) . .
C39B C39A C38B C36A -87.9(8) . .
N1 C39A C38B C36A -42.3(4) . .
C38A C39A C38B C36A 96.5(4) . .
C35B C39A C38B C36A -0.3(3) . .
C36B C36A C38B C38A 3.7(7) . .
C37 C36A C38B C38A -43.7(5) . .
C35A C36A C38B C38A 84.8(4) . .
C35B C36A C38B C38A 49.5(5) . .
C36B C36A C38B C37 47.4(6) . .
C35A C36A C38B C37 128.5(4) . .
C35B C36A C38B C37 93.2(4) . .
C36B C36A C38B C39B -92.4(8) . .
C37 C36A C38B C39B -139.8(6) . .
C35A C36A C38B C39B -11.3(5) . .
C35B C36A C38B C39B -46.5(6) . .
C36B C36A C38B C39A -45.5(6) . .
C37 C36A C38B C39A -92.9(4) . .
C35A C36A C38B C39A 35.6(3) . .
C35B C36A C38B C39A 0.3(3) . .
C38A C39A C39B N1 127.6(5) . .
C38B C39A C39B N1 125.1(8) . .
C35B C39A C39B N1 36.5(4) . .
N1 C39A C39B C38B -125.1(8) . .
C38A C39A C39B C38B 2.6(5) . .
C35B C39A C39B C38B -88.6(6) . .
N1 C39A C39B C35A -33.9(3) . .
C38A C39A C39B C35A 93.7(4) . .
C38B C39A C39B C35A 91.1(6) . .
C35B C39A C39B C35A 2.5(4) . .
N1 C39A C39B C38A -127.6(5) . .
C38B C39A C39B C38A -2.6(5) . .
C35B C39A C39B C38A -91.2(4) . .
C35A N1 C39B C39A -122.2(5) . .
C35B N1 C39B C39A -77.9(6) . .
Co1 N1 C39B C39A 105.0(5) . .
C35A N1 C39B C38B -56.6(9) . .
C35B N1 C39B C38B -12.4(12) . .
C39A N1 C39B C38B 65.5(9) . .
Co1 N1 C39B C38B 170.5(6) . .
C35B N1 C39B C35A 44.3(4) . .
C39A N1 C39B C35A 122.2(5) . .
Co1 N1 C39B C35A -132.8(5) . .
C35A N1 C39B C38A -85.6(5) . .
C35B N1 C39B C38A -41.3(7) . .
C39A N1 C39B C38A 36.6(4) . .
Co1 N1 C39B C38A 141.6(3) . .
C38A C38B C39B C39A -3.3(7) . .
C37 C38B C39B C39A 61.3(9) . .
C36A C38B C39B C39A 95.1(6) . .
C38A C38B C39B N1 -55.7(10) . .
C37 C38B C39B N1 8.9(13) . .
C39A C38B C39B N1 -52.4(7) . .
C36A C38B C39B N1 42.6(9) . .
C38A C38B C39B C35A -89.1(5) . .
C37 C38B C39B C35A -24.4(8) . .
C39A C38B C39B C35A -85.7(7) . .
C36A C38B C39B C35A 9.3(4) . .
C37 C38B C39B C38A 64.7(5) . .
C39A C38B C39B C38A 3.3(7) . .
C36A C38B C39B C38A 98.4(3) . .
C35B C35A C39B C39A -4.7(8) . .
N1 C35A C39B C39A 47.4(5) . .
C36A C35A C39B C39A -95.7(5) . .
C36B C35A C39B C39A -57.4(5) . .
C35B C35A C39B N1 -52.1(7) . .
C36A C35A C39B N1 -143.1(5) . .
C36B C35A C39B N1 -104.8(4) . .
C35B C35A C39B C38B 79.5(8) . .
N1 C35A C39B C38B 131.6(8) . .
C36A C35A C39B C38B -11.5(5) . .
C36B C35A C39B C38B 26.8(6) . .
C35B C35A C39B C38A 43.8(7) . .
N1 C35A C39B C38A 95.9(6) . .
C36A C35A C39B C38A -47.2(4) . .
C36B C35A C39B C38A -8.9(4) . .
C38B C38A C39B C39A 175.6(9) . .
C37 C38A C39B C39A 128.1(6) . .
C38B C38A C39B N1 132.1(9) . .
C37 C38A C39B N1 84.6(6) . .
C39A C38A C39B N1 -43.5(5) . .
C37 C38A C39B C38B -47.5(5) . .
C39A C38A C39B C38B -175.6(9) . .
C38B C38A C39B C35A 91.2(6) . .
C37 C38A C39B C35A 43.7(5) . .
C39A C38A C39B C35A -84.4(6) . .
C35A C36A C36B C37 -120.4(4) . .
C38B C36A C36B C37 -34.8(3) . .
C35B C36A C36B C37 -122.9(6) . .
C37 C36A C36B C35B 122.9(6) . .
C35A C36A C36B C35B 2.4(4) . .
C38B C36A C36B C35B 88.1(5) . .
C37 C36A C36B C35A 120.4(4) . .
C38B C36A C36B C35A 85.7(3) . .
C35B C36A C36B C35A -2.4(4) . .
C38B C37 C36B C36A 67.7(6) . .
C38A C37 C36B C36A 119.8(5) . .
N3 C37 C36B C36A -93.8(6) . .
C38B C37 C36B C35B -18.5(7) . .
C38A C37 C36B C35B 33.6(6) . .
C36A C37 C36B C35B -86.2(6) . .
N3 C37 C36B C35B -180.0(4) . .
C38B C37 C36B C35A 17.7(5) . .
C38A C37 C36B C35A 69.8(4) . .
C36A C37 C36B C35A -50.0(4) . .
N3 C37 C36B C35A -143.8(4) . .
C35B C35A C36B C36A 176.2(6) . .
N1 C35A C36B C36A -131.7(4) . .
C39B C35A C36B C36A -82.5(5) . .
C35B C35A C36B C37 -129.0(6) . .
N1 C35A C36B C37 -76.8(4) . .
C36A C35A C36B C37 54.9(4) . .
C39B C35A C36B C37 -27.7(5) . .
N1 C35A C36B C35B 52.1(5) . .
C36A C35A C36B C35B -176.2(6) . .
C39B C35A C36B C35B 101.3(6) . .
C36A C35A C35B N1 129.0(4) . .
C36B C35A C35B N1 126.6(5) . .
C39B C35A C35B N1 38.9(4) . .
N1 C35A C35B C36B -126.6(5) . .
C36A C35A C35B C36B 2.4(4) . .
C39B C35A C35B C36B -87.7(5) . .
N1 C35A C35B C36A -129.0(4) . .
C36B C35A C35B C36A -2.4(4) . .
C39B C35A C35B C36A -90.1(4) . .
N1 C35A C35B C39A -35.7(3) . .
C36A C35A C35B C39A 93.3(3) . .
C36B C35A C35B C39A 90.9(5) . .
C39B C35A C35B C39A 3.2(5) . .
C39A N1 C35B C35A -122.4(5) . .
C39B N1 C35B C35A -65.1(8) . .
Co1 N1 C35B C35A 111.9(5) . .
C35A N1 C35B C36B 67.1(5) . .
C39A N1 C35B C36B -55.3(5) . .
C39B N1 C35B C36B 2.0(8) . .
Co1 N1 C35B C36B 179.0(3) . .
C35A N1 C35B C36A 39.1(4) . .
C39A N1 C35B C36A -83.4(4) . .
C39B N1 C35B C36A -26.0(7) . .
Co1 N1 C35B C36A 150.9(3) . .
C35A N1 C35B C39A 122.4(5) . .
C39B N1 C35B C39A 57.3(7) . .
Co1 N1 C35B C39A -125.7(4) . .
C36A C36B C35B C35A -3.4(6) . .
C37 C36B C35B C35A 65.9(6) . .
C36A C36B C35B N1 -54.7(6) . .
C37 C36B C35B N1 14.6(7) . .
C35A C36B C35B N1 -51.3(3) . .
C37 C36B C35B C36A 69.3(5) . .
C35A C36B C35B C36A 3.4(6) . .
C36A C36B C35B C39A -89.2(5) . .
C37 C36B C35B C39A -19.9(5) . .
C35A C36B C35B C39A -85.8(4) . .
C36B C36A C35B C35A 175.8(7) . .
C37 C36A C35B C35A 127.7(5) . .
C38B C36A C35B C35A 84.4(4) . .
C36B C36A C35B N1 134.3(6) . .
C37 C36A C35B N1 86.2(4) . .
C35A C36A C35B N1 -41.5(3) . .
C38B C36A C35B N1 42.9(4) . .
C37 C36A C35B C36B -48.1(5) . .
C35A C36A C35B C36B -175.8(7) . .
C38B C36A C35B C36B -91.4(5) . .
C36B C36A C35B C39A 91.1(6) . .
C37 C36A C35B C39A 43.0(4) . .
C35A C36A C35B C39A -84.7(4) . .
C38B C36A C35B C39A -0.3(3) . .
C39B C39A C35B C35A -4.3(7) . .
N1 C39A C35B C35A 45.8(5) . .
C38A C39A C35B C35A -89.0(6) . .
C38B C39A C35B C35A -53.2(6) . .
C39B C39A C35B N1 -50.1(5) . .
C38A C39A C35B N1 -134.7(5) . .
C38B C39A C35B N1 -99.0(4) . .
C39B C39A C35B C36B 84.2(5) . .
N1 C39A C35B C36B 134.2(4) . .
C38A C39A C35B C36B -0.5(4) . .
C38B C39A C35B C36B 35.2(3) . .
C39B C39A C35B C36A 49.2(5) . .
N1 C39A C35B C36A 99.3(3) . .
C38A C39A C35B C36A -35.5(4) . .
C38B C39A C35B C36A 0.3(3) . .
