#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321144.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_4321144
loop_
_publ_author_name
'Lucio Randaccio'
'Michela Furlan'
'Silvano Geremia'
'Miroslav Šlouf'
'Ivana Srnova'
'Daniele Toffoli'
_publ_contact_author
;
    Lucio Randaccio
    Dipartimento di Scienze Chimiche
    Universita' di Trieste
    34127 Trieste 
    Italy
;
_publ_contact_author_email       randaccio@univ.trieste.it
_publ_section_title
;
 Similarities and Differences between Cobalamins and Cobaloximes. Accurate
 Structural Determination of Methylcobalamin and of LiCl- and
 KCl-Containing Cyanocobalamins by Synchrotron Radiation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3403
_journal_page_last               3413
_journal_paper_doi               10.1021/ic0001199
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '(Co1 C63 H91 N13 O14 P1) 18.1(H2O) '
_chemical_formula_sum            'C63 H127.2 Co N13 O32.1 P'
_chemical_formula_weight         1670.48
_chemical_name_systematic
; 
 methylcobalamin solvated
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.280(5)
_cell_length_b                   17.740(5)
_cell_length_c                   32.370(5)
_cell_measurement_temperature    100(2)
_cell_volume                     9923(4)
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEP graphics'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Mar 345 Imaging Plate'
_diffrn_radiation_monochromator  'Si 110'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            15897
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   no
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(14)
_refine_ls_extinction_coef       0.0167(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         15154
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          5.345
_refine_ls_shift/su_mean         0.249
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1948P)²+1.8217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                13535
_reflns_number_total             15154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0001199_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1948P)^2^+1.8217P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1948P)^2^+1.8217P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C63 H127.20 Co N13 O32.10 P'
_cod_database_code               4321144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.38605(3) 0.35262(3) 0.294241(17) 0.0308(2) Uani 1 d . . .
N21 N 0.4269(2) 0.3956(2) 0.34255(11) 0.0359(8) Uani 1 d . . .
N22 N 0.4507(2) 0.4178(2) 0.26174(11) 0.0345(8) Uani 1 d . . .
N23 N 0.3348(2) 0.3045(2) 0.24878(11) 0.0324(8) Uani 1 d . . .
N24 N 0.3353(2) 0.2889(2) 0.33161(11) 0.0338(8) Uani 1 d . . .
C1 C 0.3890(3) 0.3733(3) 0.38273(13) 0.0399(10) Uani 1 d . . .
C2 C 0.4554(3) 0.3890(4) 0.41491(15) 0.0491(13) Uani 1 d . . .
C3 C 0.5003(3) 0.4556(3) 0.39367(15) 0.0484(12) Uani 1 d . . .
H3 H 0.5566 0.4487 0.3998 0.058 Uiso 1 calc R . .
C4 C 0.4877(3) 0.4361(3) 0.34835(15) 0.0396(10) Uani 1 d . . .
C5 C 0.5373(3) 0.4629(3) 0.31605(14) 0.0359(10) Uani 1 d . . .
C6 C 0.5170(3) 0.4557(3) 0.27562(15) 0.0371(10) Uani 1 d . . .
C7 C 0.5641(3) 0.4809(3) 0.23793(15) 0.0381(10) Uani 1 d . . .
C8 C 0.5006(3) 0.4812(3) 0.20404(16) 0.0464(11) Uani 1 d . . .
H8 H 0.5228 0.4651 0.1769 0.056 Uiso 1 calc R . .
C9 C 0.4465(3) 0.4221(3) 0.22044(15) 0.0398(10) Uani 1 d . . .
C10 C 0.3983(3) 0.3790(3) 0.19585(14) 0.0416(11) Uani 1 d . . .
H10 H 0.3997 0.3891 0.1670 0.050 Uiso 1 calc R . .
C11 C 0.3479(3) 0.3223(3) 0.20866(14) 0.0351(9) Uani 1 d . . .
C12 C 0.3076(3) 0.2695(3) 0.17928(14) 0.0392(10) Uani 1 d . . .
C13 C 0.2484(3) 0.2308(3) 0.20828(15) 0.0401(10) Uani 1 d . . .
H13 H 0.2490 0.1752 0.2032 0.048 Uiso 1 calc R . .
C14 C 0.2813(3) 0.2468(3) 0.25115(14) 0.0362(10) Uani 1 d . . .
C15 C 0.2569(3) 0.2117(3) 0.28680(15) 0.0379(10) Uani 1 d . . .
C16 C 0.2868(3) 0.2331(3) 0.32678(15) 0.0381(10) Uani 1 d . . .
C17 C 0.2730(3) 0.1907(3) 0.36837(15) 0.0439(11) Uani 1 d . . .
C18 C 0.3058(3) 0.2500(3) 0.39916(15) 0.0446(11) Uani 1 d . . .
H18 H 0.2637 0.2870 0.4053 0.054 Uiso 1 calc R . .
C19 C 0.3671(3) 0.2903(3) 0.37400(14) 0.0394(10) Uani 1 d . . .
H19 H 0.4155 0.2593 0.3745 0.047 Uiso 1 calc R . .
C20 C 0.3162(3) 0.4210(3) 0.38925(15) 0.0436(11) Uani 1 d . . .
H20A H 0.3271 0.4735 0.3817 0.065 Uiso 1 calc R . .
H20B H 0.3006 0.4186 0.4183 0.065 Uiso 1 calc R . .
H20C H 0.2743 0.4016 0.3719 0.065 Uiso 1 calc R . .
C25 C 0.4249(4) 0.4120(4) 0.45824(16) 0.0605(15) Uani 1 d . . .
H25A H 0.3918 0.3718 0.4692 0.091 Uiso 1 calc R . .
H25B H 0.3948 0.4587 0.4559 0.091 Uiso 1 calc R . .
H25C H 0.4687 0.4201 0.4769 0.091 Uiso 1 calc R . .
C26 C 0.5098(3) 0.3220(4) 0.41836(17) 0.0532(13) Uani 1 d . . .
H26A H 0.5338 0.3135 0.3910 0.064 Uiso 1 calc R . .
H26B H 0.4786 0.2768 0.4250 0.064 Uiso 1 calc R . .
C27 C 0.5749(4) 0.3284(4) 0.4505(2) 0.0661(17) Uani 1 d D . .
O28 O 0.6144(4) 0.3850(4) 0.45656(18) 0.0982(18) Uani 1 d D . .
N29 N 0.5808(4) 0.2744(5) 0.4760(2) 0.094(2) Uani 1 d D . .
H29A H 0.6125 0.2782 0.4971 0.113 Uiso 1 calc R . .
H29B H 0.5533 0.2332 0.4724 0.113 Uiso 1 calc R . .
C30 C 0.4807(4) 0.5380(4) 0.40124(19) 0.0618(15) Uani 1 d . . .
H30A H 0.4246 0.5425 0.4068 0.074 Uiso 1 calc R . .
H30B H 0.4921 0.5672 0.3759 0.074 Uiso 1 calc R . .
C31 C 0.5265(7) 0.5735(7) 0.4382(3) 0.109(3) Uani 1 d D . .
H31A H 0.5819 0.5596 0.4363 0.131 Uiso 1 calc R . .
H31B H 0.5059 0.5543 0.4647 0.131 Uiso 1 calc R . .
C32 C 0.5174(10) 0.6630(10) 0.4363(5) 0.173(9) Uani 1 d D . .
O33 O 0.4637(11) 0.6949(10) 0.4223(8) 0.329(16) Uani 1 d D . .
N34 N 0.5779(10) 0.6986(10) 0.4473(5) 0.209(8) Uani 1 d D . .
H34A H 0.5800 0.7479 0.4445 0.250 Uiso 1 calc R . .
H34B H 0.6176 0.6740 0.4577 0.250 Uiso 1 calc R . .
C35 C 0.6146(3) 0.4962(3) 0.32966(17) 0.0499(12) Uani 1 d . . .
H35A H 0.6536 0.4871 0.3082 0.075 Uiso 1 calc R . .
H35B H 0.6310 0.4724 0.3555 0.075 Uiso 1 calc R . .
H35C H 0.6088 0.5506 0.3339 0.075 Uiso 1 calc R . .
C36 C 0.6057(3) 0.5576(3) 0.24103(16) 0.0426(10) Uani 1 d . . .
H36A H 0.5702 0.5952 0.2525 0.064 Uiso 1 calc R . .
H36B H 0.6223 0.5736 0.2134 0.064 Uiso 1 calc R . .
H36C H 0.6510 0.5528 0.2590 0.064 Uiso 1 calc R . .
C37 C 0.6239(3) 0.4162(3) 0.22981(17) 0.0443(11) Uani 1 d . . .
H37A H 0.6551 0.4086 0.2551 0.053 Uiso 1 calc R . .
H37B H 0.5951 0.3688 0.2245 0.053 Uiso 1 calc R . .
C38 C 0.6781(4) 0.4304(3) 0.1939(2) 0.0554(14) Uani 1 d . . .
O39 O 0.6551(3) 0.4225(3) 0.15773(15) 0.0742(13) Uani 1 d . . .
N40 N 0.7486(3) 0.4514(3) 0.20244(19) 0.0595(13) Uani 1 d . . .
H40A H 0.7816 0.4604 0.1823 0.071 Uiso 1 calc R . .
H40B H 0.7633 0.4565 0.2283 0.071 Uiso 1 calc R . .
C41 C 0.4607(4) 0.5588(3) 0.19990(19) 0.0562(14) Uani 1 d . . .
H41A H 0.4459 0.5767 0.2278 0.067 Uiso 1 calc R . .
H41B H 0.4983 0.5953 0.1884 0.067 Uiso 1 calc R . .
C42 C 0.3887(6) 0.5581(4) 0.1725(3) 0.100(3) Uani 1 d . . .
H42A H 0.4009 0.5334 0.1458 0.120 Uiso 1 calc R . .
H42B H 0.3471 0.5289 0.1861 0.120 Uiso 1 calc R . .
C43 C 0.3609(8) 0.6388(7) 0.1646(4) 0.119(4) Uani 1 d . . .
O44 O 0.3844(6) 0.6750(5) 0.1382(3) 0.140(3) Uani 1 d . . .
N45 N 0.3068(16) 0.6638(10) 0.1888(4) 0.271(14) Uani 1 d . . .
H45A H 0.2878 0.7093 0.1851 0.325 Uiso 1 calc R . .
H45B H 0.2893 0.6352 0.2090 0.325 Uiso 1 calc R . .
C46 C 0.3679(3) 0.2113(3) 0.16540(16) 0.0491(12) Uani 1 d . . .
H46A H 0.4085 0.2366 0.1494 0.074 Uiso 1 calc R . .
H46B H 0.3429 0.1730 0.1482 0.074 Uiso 1 calc R . .
H46C H 0.3909 0.1873 0.1897 0.074 Uiso 1 calc R . .
C47 C 0.2753(4) 0.3097(4) 0.14119(17) 0.0553(14) Uani 1 d . . .
H47A H 0.2337 0.3440 0.1496 0.083 Uiso 1 calc R . .
H47B H 0.2548 0.2724 0.1217 0.083 Uiso 1 calc R . .
H47C H 0.3166 0.3386 0.1278 0.083 Uiso 1 calc R . .
C48 C 0.1633(3) 0.2600(3) 0.20623(19) 0.0489(11) Uani 1 d . . .
H48A H 0.1357 0.2438 0.2315 0.059 Uiso 1 calc R . .
H48B H 0.1638 0.3158 0.2058 0.059 Uiso 1 calc R . .
C49 C 0.1182(4) 0.2310(4) 0.1678(2) 0.0644(15) Uani 1 d . . .
H49A H 0.0636 0.2475 0.1699 0.077 Uiso 1 calc R . .
H49B H 0.1406 0.2540 0.1426 0.077 Uiso 1 calc R . .
C50 C 0.1208(4) 0.1473(4) 0.1639(2) 0.0660(16) Uani 1 d . . .
O51 O 0.1025(3) 0.1040(3) 0.19326(16) 0.0692(12) Uani 1 d . . .
N52 N 0.1429(5) 0.1205(5) 0.1277(2) 0.097(2) Uani 1 d . . .
H52A H 0.1452 0.0715 0.1236 0.117 Uiso 1 calc R . .
H52B H 0.1554 0.1517 0.1076 0.117 Uiso 1 calc R . .
C53 C 0.2007(3) 0.1476(3) 0.28375(16) 0.0468(11) Uani 1 d . . .
H53A H 0.1951 0.1325 0.2548 0.070 Uiso 1 calc R . .
H53B H 0.1503 0.1635 0.2946 0.070 Uiso 1 calc R . .
H53C H 0.2199 0.1047 0.2999 0.070 Uiso 1 calc R . .
C54 C 0.3239(4) 0.1186(3) 0.36768(17) 0.0553(14) Uani 1 d . . .
H54A H 0.3196 0.0926 0.3943 0.083 Uiso 1 calc R . .
H54B H 0.3780 0.1326 0.3628 0.083 Uiso 1 calc R . .
H54C H 0.3061 0.0851 0.3456 0.083 Uiso 1 calc R . .
C60 C 0.3351(4) 0.2185(4) 0.44071(16) 0.0606(15) Uani 1 d . . .
H60A H 0.3659 0.1723 0.4357 0.073 Uiso 1 calc R . .
H60B H 0.3691 0.2561 0.4542 0.073 Uiso 1 calc R . .
C61 C 0.2667(6) 0.2000(4) 0.46942(19) 0.074(2) Uani 1 d . . .
O62 O 0.2150(4) 0.2483(4) 0.47454(16) 0.0905(19) Uani 1 d . . .
N63 N 0.2675(7) 0.1346(5) 0.4882(2) 0.121(4) Uani 1 d . . .
H63A H 0.2303 0.1228 0.5055 0.146 Uiso 1 calc R . .
H63B H 0.3054 0.1026 0.4835 0.146 Uiso 1 calc R . .
C55 C 0.1909(4) 0.1678(3) 0.37952(19) 0.0541(14) Uani 1 d . . .
H55A H 0.1909 0.1481 0.4081 0.065 Uiso 1 calc R . .
H55B H 0.1750 0.1261 0.3611 0.065 Uiso 1 calc R . .
C56 C 0.1297(3) 0.2310(4) 0.3765(2) 0.0625(16) Uani 1 d . . .
H56A H 0.1441 0.2733 0.3950 0.075 Uiso 1 calc R . .
H56B H 0.1271 0.2503 0.3479 0.075 Uiso 1 calc R . .
C57 C 0.0507(4) 0.1993(4) 0.3893(3) 0.0744(19) Uani 1 d . . .
O58 O 0.0275(4) 0.1393(5) 0.3743(3) 0.146(4) Uani 1 d . . .
N59 N 0.0122(3) 0.2384(3) 0.41638(17) 0.0602(13) Uani 1 d . . .
H59 H 0.0332 0.2799 0.4263 0.072 Uiso 1 calc R . .
CPR1 C -0.0650(4) 0.2163(5) 0.4311(2) 0.073(2) Uani 1 d . . .
H1P1 H -0.0708 0.2312 0.4604 0.088 Uiso 1 calc R . .
H1P2 H -0.0702 0.1608 0.4294 0.088 Uiso 1 calc R . .
CPR2 C -0.1285(3) 0.2527(4) 0.4059(2) 0.0601(15) Uani 1 d . . .
HPR2 H -0.1209 0.2429 0.3757 0.072 Uiso 1 calc R . .
CPR3 C -0.2072(4) 0.2248(5) 0.4200(2) 0.0713(18) Uani 1 d . . .
H3P1 H -0.2128 0.2335 0.4498 0.107 Uiso 1 calc R . .
H3P2 H -0.2118 0.1708 0.4143 0.107 Uiso 1 calc R . .
H3P3 H -0.2479 0.2522 0.4052 0.107 Uiso 1 calc R . .
P1 P -0.12444(10) 0.39341(11) 0.37848(6) 0.0668(5) Uani 1 d . . .
OP4 O -0.1834(3) 0.3769(5) 0.3464(2) 0.114(3) Uani 1 d . . .
OP5 O -0.1344(3) 0.4677(3) 0.39682(18) 0.0859(16) Uani 1 d . . .
OP2 O -0.0414(2) 0.3770(3) 0.35862(13) 0.0571(10) Uani 1 d . . .
OP3 O -0.1239(3) 0.3322(3) 0.41465(13) 0.0620(10) Uani 1 d . . .
CR1 C 0.0878(2) 0.4733(3) 0.28765(15) 0.0378(10) Uani 1 d . . .
HR1 H 0.0656 0.5209 0.2761 0.045 Uiso 1 calc R . .
CR2 C 0.0588(3) 0.4619(3) 0.33245(16) 0.0431(11) Uani 1 d . . .
HR2 H 0.0493 0.5109 0.3469 0.052 Uiso 1 calc R . .
CR3 C -0.0166(3) 0.4192(3) 0.32370(17) 0.0450(11) Uani 1 d . . .
HR3 H -0.0580 0.4552 0.3150 0.054 Uiso 1 calc R . .
CR4 C 0.0053(3) 0.3682(3) 0.28804(18) 0.0475(12) Uani 1 d . . .
HR4 H 0.0305 0.3216 0.2991 0.057 Uiso 1 calc R . .
CR5 C -0.0594(3) 0.3466(4) 0.2601(2) 0.0619(15) Uani 1 d . . .
H5R1 H -0.0989 0.3196 0.2766 0.074 Uiso 1 calc R . .
H5R2 H -0.0836 0.3932 0.2494 0.074 Uiso 1 calc R . .
OR6 O 0.06215(19) 0.4117(2) 0.26439(11) 0.0443(8) Uani 1 d . . .
OR7 O 0.1120(2) 0.4166(2) 0.35371(11) 0.0476(8) Uani 1 d . . .
HR7 H 0.0968 0.4103 0.3781 0.071 Uiso 1 calc R . .
OR8 O -0.0383(3) 0.3012(3) 0.22658(17) 0.0752(14) Uani 1 d . . .
HR8 H -0.0056 0.3240 0.2120 0.113 Uiso 1 calc R . .
NB1 N 0.1720(2) 0.4759(2) 0.28522(12) 0.0360(8) Uani 1 d . . .
CB2 C 0.2203(2) 0.4160(3) 0.28758(14) 0.0346(9) Uani 1 d . . .
HB2 H 0.2029 0.3653 0.2861 0.042 Uiso 1 calc R . .
NB3 N 0.2934(2) 0.4345(2) 0.29214(12) 0.0336(7) Uani 1 d . . .
CB4 C 0.3533(3) 0.5640(3) 0.30061(15) 0.0378(10) Uani 1 d . . .
HB4 H 0.4045 0.5463 0.3049 0.045 Uiso 1 calc R . .
CB5 C 0.3376(3) 0.6407(3) 0.30062(19) 0.0484(12) Uani 1 d . . .
CB6 C 0.2606(3) 0.6677(3) 0.2944(2) 0.0553(13) Uani 1 d . . .
CB7 C 0.1989(3) 0.6160(3) 0.2896(2) 0.0492(12) Uani 1 d . . .
HB7 H 0.1471 0.6327 0.2864 0.059 Uiso 1 calc R . .
CB8 C 0.2174(2) 0.5396(3) 0.28991(15) 0.0370(10) Uani 1 d . . .
CB9 C 0.2932(2) 0.5135(3) 0.29425(14) 0.0363(9) Uani 1 d . . .
CB10 C 0.4027(3) 0.6963(3) 0.3070(3) 0.0638(17) Uani 1 d . . .
H10A H 0.4523 0.6697 0.3060 0.096 Uiso 1 calc R . .
H10B H 0.3968 0.7207 0.3340 0.096 Uiso 1 calc R . .
H10C H 0.4011 0.7345 0.2852 0.096 Uiso 1 calc R . .
CB11 C 0.2438(4) 0.7504(3) 0.2927(4) 0.081(2) Uani 1 d . . .
H11A H 0.2537 0.7730 0.3199 0.122 Uiso 1 calc R . .
H11B H 0.1894 0.7582 0.2852 0.122 Uiso 1 calc R . .
H11C H 0.2772 0.7742 0.2721 0.122 Uiso 1 calc R . .
C1ME C 0.4703(2) 0.2774(3) 0.29036(14) 0.0373(9) Uani 1 d . . .
H1M1 H 0.5134 0.2928 0.3081 0.056 Uiso 1 calc R . .
H1M2 H 0.4882 0.2740 0.2617 0.056 Uiso 1 calc R . .
H1M3 H 0.4510 0.2281 0.2993 0.056 Uiso 1 calc R . .
OW1 O -0.0131(3) 0.1526(4) 0.2453(2) 0.0931(18) Uani 1 d G . .
HW1A H 0.0320 0.1316 0.2342 0.140 Uiso 1 d G . .
HW1B H -0.0105 0.1505 0.2741 0.140 Uiso 1 d G . .
OW2 O 0.0778(3) 0.3908(3) 0.43517(14) 0.0730(13) Uani 1 d G . .
HW2A H 0.0485 0.4241 0.4512 0.109 Uiso 1 d G . .
HW2B H 0.1232 0.3786 0.4494 0.109 Uiso 1 d G . .
OW3 O -0.0320(5) 0.4997(6) 0.4592(2) 0.124(2) Uani 1 d G . .
HW3A H -0.0230 0.4884 0.4320 0.186 Uiso 1 d G . .
HW3B H -0.0561 0.4638 0.4739 0.186 Uiso 1 d G . .
OW4 O 0.7251(5) 0.4891(6) 0.4363(4) 0.156(4) Uani 1 d G . .
HW4A H 0.6828 0.4634 0.4467 0.235 Uiso 1 d G . .
HW4B H 0.7383 0.4706 0.4103 0.235 Uiso 1 d G . .
OW5 O 0.2055(6) 0.3988(6) 0.4855(3) 0.140(3) Uani 1 d G . .
HW5A H 0.2097 0.3463 0.4838 0.211 Uiso 1 d G . .
HW5B H 0.1780 0.4116 0.5093 0.211 Uiso 1 d G . .
OW6 O 0.2068(2) -0.0140(3) 0.21395(17) 0.0711(13) Uani 1 d G . .
HW6A H 0.2052 -0.0465 0.1918 0.107 Uiso 1 d G . .
HW6B H 0.1831 0.0307 0.2042 0.107 Uiso 1 d G . .
OW7 O 0.3263(8) 0.8234(8) 0.1642(7) 0.237(10) Uani 1 d G . .
HW7A H 0.3797 0.8187 0.1603 0.356 Uiso 1 d G . .
HW7B H 0.3026 0.8321 0.1387 0.356 Uiso 1 d G . .
OW8 O 0.8872(6) 0.4927(5) 0.1517(4) 0.192(5) Uani 1 d G . .
HW8A H 0.9092 0.5229 0.1269 0.288 Uiso 1 d G . .
HW8B H 0.8386 0.4558 0.1480 0.288 Uiso 1 d G . .
OW9 O -0.0163(7) -0.0982(7) 0.3335(3) 0.172(4) Uani 1 d G . .
HW9A H -0.0069 -0.0984 0.3618 0.257 Uiso 1 d G . .
HW9B H -0.0700 -0.0884 0.3306 0.257 Uiso 1 d G . .
OW10 O 0.4145(8) 0.3868(8) 0.6879(4) 0.119(4) Uiso 0.60 d P . .
OW11 O 0.3267(12) 0.4929(12) 0.6824(7) 0.089(5) Uiso 0.30 d P . .
OW12 O 0.4250(11) 0.0414(10) 0.4644(5) 0.140(5) Uiso 0.60 d P . .
OW13 O 0.3707(15) 0.0146(15) 0.4764(8) 0.136(7) Uiso 0.40 d P . .
OW14 O 0.3267(14) -0.2173(15) 0.5533(7) 0.190(8) Uiso 0.60 d P . .
OW15 O 0.228(2) -0.143(3) 0.5465(13) 0.219(15) Uiso 0.40 d P . .
OW16 O 0.5631(14) 0.4473(14) 0.0916(7) 0.161(7) Uiso 0.50 d P . .
OW17 O 0.5219(16) 0.3489(16) 0.1141(8) 0.181(9) Uiso 0.50 d P . .
OW18 O 0.5961(13) -0.0726(13) 0.4195(7) 0.208(8) Uiso 0.70 d P . .
OW19 O 0.4946(17) -0.1431(19) 0.5312(9) 0.228(11) Uiso 0.60 d P . .
OW20 O 0.3888(14) 0.4595(13) 0.6948(7) 0.129(6) Uiso 0.40 d P . .
OW21 O 0.3603(13) 0.5279(14) 0.6221(7) 0.131(7) Uiso 0.40 d P . .
OW22 O 0.2998(16) 0.4763(17) 0.6380(9) 0.115(8) Uiso 0.30 d P . .
OW23 O 0.348(2) 0.545(2) 0.5800(11) 0.102(9) Uiso 0.20 d P . .
OW24 O 0.480(2) 0.662(3) 0.5835(12) 0.215(14) Uiso 0.40 d P . .
OW25 O 0.562(3) 0.711(3) 0.5898(13) 0.229(16) Uiso 0.40 d P . .
OW26 O 0.5345(11) 0.1316(11) 0.4274(6) 0.200(6) Uiso 0.80 d P . .
OW27 O 0.6643(18) 0.0565(18) 0.4389(10) 0.232(11) Uiso 0.60 d P . .
OW28 O 0.2184(18) -0.0991(19) 0.4154(10) 0.173(11) Uiso 0.40 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3429 1.2064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1245 0.1209 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N24 Co1 N21 83.28(17) . . ?
N24 Co1 N23 90.62(16) . . ?
N21 Co1 N23 173.42(16) . . ?
N24 Co1 N22 171.38(16) . . ?
N21 Co1 N22 89.60(17) . . ?
N23 Co1 N22 96.69(16) . . ?
N24 Co1 C1ME 88.76(17) . . ?
N21 Co1 C1ME 92.87(18) . . ?
N23 Co1 C1ME 89.45(18) . . ?
N22 Co1 C1ME 86.74(17) . . ?
N24 Co1 NB3 94.56(15) . . ?
N21 Co1 NB3 91.82(16) . . ?
N23 Co1 NB3 86.19(15) . . ?
N22 Co1 NB3 90.52(15) . . ?
C1ME Co1 NB3 174.55(18) . . ?
C4 N21 C1 112.0(4) . . ?
C4 N21 Co1 130.9(3) . . ?
C1 N21 Co1 116.6(3) . . ?
C9 N22 C6 109.7(4) . . ?
C9 N22 Co1 123.2(3) . . ?
C6 N22 Co1 126.0(3) . . ?
C11 N23 C14 109.8(4) . . ?
C11 N23 Co1 123.6(3) . . ?
C14 N23 Co1 126.6(3) . . ?
C16 N24 C19 111.3(4) . . ?
C16 N24 Co1 132.9(3) . . ?
C19 N24 Co1 114.5(3) . . ?
N21 C1 C20 109.3(4) . . ?
N21 C1 C19 101.4(3) . . ?
C20 C1 C19 110.6(4) . . ?
N21 C1 C2 101.9(4) . . ?
C20 C1 C2 114.2(4) . . ?
C19 C1 C2 117.8(4) . . ?
C26 C2 C25 110.5(5) . . ?
C26 C2 C3 108.4(4) . . ?
C25 C2 C3 111.4(5) . . ?
C26 C2 C1 111.2(5) . . ?
C25 C2 C1 113.3(4) . . ?
C3 C2 C1 101.7(4) . . ?
C30 C3 C4 110.0(4) . . ?
C30 C3 C2 122.8(5) . . ?
C4 C3 C2 100.4(4) . . ?
N21 C4 C5 124.6(4) . . ?
N21 C4 C3 112.6(4) . . ?
C5 C4 C3 122.8(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 C35 122.7(4) . . ?
C4 C5 C35 116.2(4) . . ?
C5 C6 N22 124.3(4) . . ?
C5 C6 C7 127.0(4) . . ?
N22 C6 C7 108.6(4) . . ?
C6 C7 C36 117.0(4) . . ?
C6 C7 C8 100.9(4) . . ?
C36 C7 C8 111.9(4) . . ?
C6 C7 C37 105.6(4) . . ?
C36 C7 C37 110.5(4) . . ?
C8 C7 C37 110.4(4) . . ?
C9 C8 C41 112.0(4) . . ?
C9 C8 C7 100.8(4) . . ?
C41 C8 C7 112.3(4) . . ?
N22 C9 C10 125.1(5) . . ?
N22 C9 C8 111.0(4) . . ?
C10 C9 C8 123.9(4) . . ?
C9 C10 C11 127.2(4) . . ?
N23 C11 C10 123.9(4) . . ?
N23 C11 C12 112.5(4) . . ?
C10 C11 C12 123.4(4) . . ?
C11 C12 C47 112.8(4) . . ?
C11 C12 C46 106.8(4) . . ?
C47 C12 C46 109.0(4) . . ?
C11 C12 C13 101.5(4) . . ?
C47 C12 C13 117.0(4) . . ?
C46 C12 C13 109.2(4) . . ?
C14 C13 C12 102.8(4) . . ?
C14 C13 C48 109.2(4) . . ?
C12 C13 C48 116.8(4) . . ?
C15 C14 N23 125.9(4) . . ?
C15 C14 C13 124.3(4) . . ?
N23 C14 C13 109.7(4) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 C53 119.1(4) . . ?
C16 C15 C53 119.4(4) . . ?
N24 C16 C15 122.4(4) . . ?
N24 C16 C17 111.1(4) . . ?
C15 C16 C17 126.3(4) . . ?
C55 C17 C54 108.2(5) . . ?
C55 C17 C18 111.6(4) . . ?
C54 C17 C18 111.1(5) . . ?
C55 C17 C16 118.4(5) . . ?
C54 C17 C16 107.3(4) . . ?
C18 C17 C16 99.9(4) . . ?
C19 C18 C60 114.2(5) . . ?
C19 C18 C17 103.3(4) . . ?
C60 C18 C17 115.7(5) . . ?
N24 C19 C18 103.3(4) . . ?
N24 C19 C1 106.0(4) . . ?
C18 C19 C1 121.4(4) . . ?
C2 C26 C27 116.4(6) . . ?
O28 C27 N29 117.9(6) . . ?
O28 C27 C26 125.1(6) . . ?
N29 C27 C26 116.3(6) . . ?
C3 C30 C31 113.4(7) . . ?
C30 C31 C32 108.7(10) . . ?
O33 C32 N34 121.0(19) . . ?
O33 C32 C31 124.8(13) . . ?
N34 C32 C31 113.8(17) . . ?
C38 C37 C7 114.5(4) . . ?
O39 C38 N40 121.9(6) . . ?
O39 C38 C37 120.4(6) . . ?
N40 C38 C37 117.6(6) . . ?
C42 C41 C8 114.0(5) . . ?
C43 C42 C41 110.2(7) . . ?
O44 C43 N45 121.1(14) . . ?
O44 C43 C42 122.6(14) . . ?
N45 C43 C42 116.4(13) . . ?
C49 C48 C13 113.4(5) . . ?
C50 C49 C48 112.5(5) . . ?
O51 C50 N52 121.5(7) . . ?
O51 C50 C49 122.3(6) . . ?
N52 C50 C49 116.3(7) . . ?
C61 C60 C18 110.6(6) . . ?
O62 C61 N63 123.6(9) . . ?
O62 C61 C60 118.9(6) . . ?
N63 C61 C60 117.4(9) . . ?
C17 C55 C56 115.5(4) . . ?
C57 C56 C55 109.0(5) . . ?
O58 C57 N59 123.9(6) . . ?
O58 C57 C56 120.0(7) . . ?
N59 C57 C56 116.2(6) . . ?
C57 N59 CPR1 122.7(7) . . ?
N59 CPR1 CPR2 111.7(5) . . ?
OP3 CPR2 CPR1 105.7(6) . . ?
OP3 CPR2 CPR3 108.0(5) . . ?
CPR1 CPR2 CPR3 110.4(5) . . ?
OP5 P1 OP4 112.6(4) . . ?
OP5 P1 OP3 108.5(3) . . ?
OP4 P1 OP3 112.5(3) . . ?
OP5 P1 OP2 115.8(3) . . ?
OP4 P1 OP2 107.4(3) . . ?
OP3 P1 OP2 99.5(2) . . ?
CR3 OP2 P1 119.6(3) . . ?
CPR2 OP3 P1 121.4(4) . . ?
OR6 CR1 NB1 108.2(4) . . ?
OR6 CR1 CR2 107.4(4) . . ?
NB1 CR1 CR2 112.2(4) . . ?
OR7 CR2 CR3 111.4(4) . . ?
OR7 CR2 CR1 108.8(4) . . ?
CR3 CR2 CR1 99.6(4) . . ?
OP2 CR3 CR4 111.5(5) . . ?
OP2 CR3 CR2 111.7(4) . . ?
CR4 CR3 CR2 102.9(4) . . ?
OR6 CR4 CR5 108.8(5) . . ?
OR6 CR4 CR3 104.6(4) . . ?
CR5 CR4 CR3 115.5(4) . . ?
OR8 CR5 CR4 115.1(5) . . ?
CR1 OR6 CR4 110.0(4) . . ?
CB2 NB1 CB8 106.6(4) . . ?
CB2 NB1 CR1 126.0(4) . . ?
CB8 NB1 CR1 125.8(4) . . ?
NB3 CB2 NB1 113.8(4) . . ?
CB2 NB3 CB9 104.6(4) . . ?
CB2 NB3 Co1 123.2(3) . . ?
CB9 NB3 Co1 132.2(3) . . ?
CB9 CB4 CB5 119.1(4) . . ?
CB4 CB5 CB6 120.7(4) . . ?
CB4 CB5 CB10 119.6(4) . . ?
CB6 CB5 CB10 119.6(5) . . ?
CB7 CB6 CB5 120.0(5) . . ?
CB7 CB6 CB11 119.0(5) . . ?
CB5 CB6 CB11 121.0(5) . . ?
CB8 CB7 CB6 117.3(4) . . ?
NB1 CB8 CB7 131.6(4) . . ?
NB1 CB8 CB9 105.8(4) . . ?
CB7 CB8 CB9 122.5(4) . . ?
CB4 CB9 CB8 120.3(4) . . ?
CB4 CB9 NB3 130.5(4) . . ?
CB8 CB9 NB3 109.2(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 N24 1.874(4) . ?
Co1 N21 1.877(4) . ?
Co1 N23 1.918(4) . ?
Co1 N22 1.922(4) . ?
Co1 C1ME 1.979(4) . ?
Co1 NB3 2.162(4) . ?
N21 C4 1.287(7) . ?
N21 C1 1.509(6) . ?
N22 C9 1.341(6) . ?
N22 C6 1.402(6) . ?
N23 C11 1.356(6) . ?
N23 C14 1.381(6) . ?
N24 C16 1.307(7) . ?
N24 C19 1.479(6) . ?
C1 C20 1.530(7) . ?
C1 C19 1.546(8) . ?
C1 C2 1.575(7) . ?
C2 C26 1.519(8) . ?
C2 C25 1.554(7) . ?
C2 C3 1.572(8) . ?
C3 C30 1.521(9) . ?
C3 C4 1.523(7) . ?
C4 C5 1.433(7) . ?
C5 C6 1.361(7) . ?
C5 C35 1.526(7) . ?
C6 C7 1.533(6) . ?
C7 C36 1.542(7) . ?
C7 C8 1.551(7) . ?
C7 C37 1.568(7) . ?
C8 C9 1.502(7) . ?
C8 C41 1.546(8) . ?
C9 C10 1.382(7) . ?
C10 C11 1.393(7) . ?
C11 C12 1.506(7) . ?
C12 C47 1.530(7) . ?
C12 C46 1.533(7) . ?
C12 C13 1.549(7) . ?
C13 C14 1.527(7) . ?
C13 C48 1.560(7) . ?
C14 C15 1.378(7) . ?
C15 C16 1.444(7) . ?
C15 C53 1.499(7) . ?
C16 C17 1.560(6) . ?
C17 C55 1.520(8) . ?
C17 C54 1.551(7) . ?
C17 C18 1.556(8) . ?
C18 C19 1.516(7) . ?
C18 C60 1.542(7) . ?
C26 C27 1.536(8) . ?
C27 O28 1.230(9) . ?
C27 N29 1.267(9) . ?
C30 C31 1.566(9) . ?
C31 C32 1.60(2) . ?
C32 O33 1.178(16) . ?
C32 N34 1.272(15) . ?
C37 C38 1.514(8) . ?
C38 O39 1.244(8) . ?
C38 N40 1.305(9) . ?
C41 C42 1.529(10) . ?
C42 C43 1.530(14) . ?
C43 O44 1.142(14) . ?
C43 N45 1.30(2) . ?
C48 C49 1.554(8) . ?
C49 C50 1.492(10) . ?
C50 O51 1.263(9) . ?
C50 N52 1.321(10) . ?
C60 C61 1.540(10) . ?
C61 O62 1.248(11) . ?
C61 N63 1.309(10) . ?
C55 C56 1.544(9) . ?
C56 C57 1.533(8) . ?
C57 O58 1.236(11) . ?
C57 N59 1.302(9) . ?
N59 CPR1 1.469(7) . ?
CPR1 CPR2 1.513(9) . ?
CPR2 OP3 1.440(8) . ?
CPR2 CPR3 1.518(8) . ?
P1 OP5 1.455(6) . ?
P1 OP4 1.484(7) . ?
P1 OP3 1.597(4) . ?
P1 OP2 1.598(4) . ?
OP2 CR3 1.423(6) . ?
CR1 OR6 1.399(6) . ?
CR1 NB1 1.457(6) . ?
CR1 CR2 1.548(7) . ?
CR2 OR7 1.401(6) . ?
CR2 CR3 1.533(7) . ?
CR3 CR4 1.514(8) . ?
CR4 OR6 1.465(6) . ?
CR4 CR5 1.487(8) . ?
CR5 OR8 1.401(8) . ?
NB1 CB2 1.353(6) . ?
NB1 CB8 1.384(6) . ?
CB2 NB3 1.315(6) . ?
NB3 CB9 1.403(6) . ?
CB4 CB9 1.386(7) . ?
CB4 CB5 1.388(7) . ?
CB5 CB6 1.428(7) . ?
CB5 CB10 1.509(7) . ?
CB6 CB7 1.415(7) . ?
CB6 CB11 1.497(8) . ?
CB7 CB8 1.393(7) . ?
CB8 CB9 1.396(6) . ?
OW10 OW20 1.38(2) . ?
OW11 OW20 1.29(3) . ?
OW11 OW22 1.54(3) . ?
OW12 OW13 1.12(3) . ?
OW21 OW23 1.41(4) . ?
OW21 OW22 1.48(4) . ?
OW24 OW25 1.66(6) . ?
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
N24 Co1 N21 C4 159.3(4) . . . . ?
N23 Co1 N21 C4 -179(46) . . . . ?
N22 Co1 N21 C4 -15.8(4) . . . . ?
C1ME Co1 N21 C4 70.9(4) . . . . ?
NB3 Co1 N21 C4 -106.3(4) . . . . ?
N24 Co1 N21 C1 -12.9(3) . . . . ?
N23 Co1 N21 C1 9.2(17) . . . . ?
N22 Co1 N21 C1 172.0(3) . . . . ?
C1ME Co1 N21 C1 -101.3(3) . . . . ?
NB3 Co1 N21 C1 81.4(3) . . . . ?
N24 Co1 N22 C9 151.7(10) . . . . ?
N21 Co1 N22 C9 -174.0(4) . . . . ?
N23 Co1 N22 C9 4.1(4) . . . . ?
C1ME Co1 N22 C9 93.1(4) . . . . ?
NB3 Co1 N22 C9 -82.2(4) . . . . ?
N24 Co1 N22 C6 -15.3(13) . . . . ?
N21 Co1 N22 C6 19.0(4) . . . . ?
N23 Co1 N22 C6 -162.9(4) . . . . ?
C1ME Co1 N22 C6 -73.9(4) . . . . ?
NB3 Co1 N22 C6 110.8(4) . . . . ?
N24 Co1 N23 C11 -177.3(4) . . . . ?
N21 Co1 N23 C11 160.7(13) . . . . ?
N22 Co1 N23 C11 -1.9(4) . . . . ?
C1ME Co1 N23 C11 -88.6(4) . . . . ?
NB3 Co1 N23 C11 88.2(4) . . . . ?
N24 Co1 N23 C14 1.4(4) . . . . ?
N21 Co1 N23 C14 -20.6(17) . . . . ?
N22 Co1 N23 C14 176.8(4) . . . . ?
C1ME Co1 N23 C14 90.2(4) . . . . ?
NB3 Co1 N23 C14 -93.1(4) . . . . ?
N21 Co1 N24 C16 179.5(4) . . . . ?
N23 Co1 N24 C16 1.9(4) . . . . ?
N22 Co1 N24 C16 -146.0(10) . . . . ?
C1ME Co1 N24 C16 -87.5(4) . . . . ?
NB3 Co1 N24 C16 88.2(4) . . . . ?
N21 Co1 N24 C19 -15.4(3) . . . . ?
N23 Co1 N24 C19 167.1(3) . . . . ?
N22 Co1 N24 C19 19.2(13) . . . . ?
C1ME Co1 N24 C19 77.7(3) . . . . ?
NB3 Co1 N24 C19 -106.7(3) . . . . ?
C4 N21 C1 C20 104.4(5) . . . . ?
Co1 N21 C1 C20 -82.0(4) . . . . ?
C4 N21 C1 C19 -138.8(4) . . . . ?
Co1 N21 C1 C19 34.9(4) . . . . ?
C4 N21 C1 C2 -16.9(5) . . . . ?
Co1 N21 C1 C2 156.8(3) . . . . ?
N21 C1 C2 C26 -85.3(5) . . . . ?
C20 C1 C2 C26 156.9(4) . . . . ?
C19 C1 C2 C26 24.6(6) . . . . ?
N21 C1 C2 C25 149.6(5) . . . . ?
C20 C1 C2 C25 31.8(7) . . . . ?
C19 C1 C2 C25 -100.5(6) . . . . ?
N21 C1 C2 C3 29.9(5) . . . . ?
C20 C1 C2 C3 -87.9(5) . . . . ?
C19 C1 C2 C3 139.8(4) . . . . ?
C26 C2 C3 C30 -152.5(5) . . . . ?
C25 C2 C3 C30 -30.8(7) . . . . ?
C1 C2 C3 C30 90.2(5) . . . . ?
C26 C2 C3 C4 85.4(5) . . . . ?
C25 C2 C3 C4 -152.8(4) . . . . ?
C1 C2 C3 C4 -31.9(5) . . . . ?
C1 N21 C4 C5 177.3(4) . . . . ?
Co1 N21 C4 C5 4.8(7) . . . . ?
C1 N21 C4 C3 -4.8(6) . . . . ?
Co1 N21 C4 C3 -177.3(4) . . . . ?
C30 C3 C4 N21 -106.6(5) . . . . ?
C2 C3 C4 N21 24.2(5) . . . . ?
C30 C3 C4 C5 71.4(6) . . . . ?
C2 C3 C4 C5 -157.8(4) . . . . ?
N21 C4 C5 C6 9.4(7) . . . . ?
C3 C4 C5 C6 -168.3(5) . . . . ?
N21 C4 C5 C35 -168.1(5) . . . . ?
C3 C4 C5 C35 14.2(7) . . . . ?
C4 C5 C6 N22 -4.8(7) . . . . ?
C35 C5 C6 N22 172.5(4) . . . . ?
C4 C5 C6 C7 -179.6(4) . . . . ?
C35 C5 C6 C7 -2.3(8) . . . . ?
C9 N22 C6 C5 178.8(5) . . . . ?
Co1 N22 C6 C5 -12.7(6) . . . . ?
C9 N22 C6 C7 -5.6(5) . . . . ?
Co1 N22 C6 C7 162.9(3) . . . . ?
C5 C6 C7 C36 -40.9(7) . . . . ?
N22 C6 C7 C36 143.6(4) . . . . ?
C5 C6 C7 C8 -162.5(5) . . . . ?
N22 C6 C7 C8 22.0(5) . . . . ?
C5 C6 C7 C37 82.4(6) . . . . ?
N22 C6 C7 C37 -93.0(4) . . . . ?
C6 C7 C8 C9 -28.1(5) . . . . ?
C36 C7 C8 C9 -153.2(4) . . . . ?
C37 C7 C8 C9 83.2(5) . . . . ?
C6 C7 C8 C41 91.3(5) . . . . ?
C36 C7 C8 C41 -33.8(6) . . . . ?
C37 C7 C8 C41 -157.4(4) . . . . ?
C6 N22 C9 C10 166.2(5) . . . . ?
Co1 N22 C9 C10 -2.6(7) . . . . ?
C6 N22 C9 C8 -14.7(6) . . . . ?
Co1 N22 C9 C8 176.4(3) . . . . ?
C41 C8 C9 N22 -91.7(5) . . . . ?
C7 C8 C9 N22 27.9(5) . . . . ?
C41 C8 C9 C10 87.3(6) . . . . ?
C7 C8 C9 C10 -153.1(5) . . . . ?
N22 C9 C10 C11 -2.4(9) . . . . ?
C8 C9 C10 C11 178.7(5) . . . . ?
C14 N23 C11 C10 179.2(4) . . . . ?
Co1 N23 C11 C10 -1.9(6) . . . . ?
C14 N23 C11 C12 -6.1(5) . . . . ?
Co1 N23 C11 C12 172.8(3) . . . . ?
C9 C10 C11 N23 4.9(8) . . . . ?
C9 C10 C11 C12 -169.3(5) . . . . ?
N23 C11 C12 C47 142.0(5) . . . . ?
C10 C11 C12 C47 -43.2(7) . . . . ?
N23 C11 C12 C46 -98.2(5) . . . . ?
C10 C11 C12 C46 76.5(6) . . . . ?
N23 C11 C12 C13 16.1(5) . . . . ?
C10 C11 C12 C13 -169.2(4) . . . . ?
C11 C12 C13 C14 -18.5(5) . . . . ?
C47 C12 C13 C14 -141.6(5) . . . . ?
C46 C12 C13 C14 94.1(4) . . . . ?
C11 C12 C13 C48 101.0(5) . . . . ?
C47 C12 C13 C48 -22.1(7) . . . . ?
C46 C12 C13 C48 -146.5(4) . . . . ?
C11 N23 C14 C15 176.6(4) . . . . ?
Co1 N23 C14 C15 -2.3(7) . . . . ?
C11 N23 C14 C13 -7.3(5) . . . . ?
Co1 N23 C14 C13 173.9(3) . . . . ?
C12 C13 C14 C15 -167.0(4) . . . . ?
C48 C13 C14 C15 68.4(6) . . . . ?
C12 C13 C14 N23 16.8(5) . . . . ?
C48 C13 C14 N23 -107.9(4) . . . . ?
N23 C14 C15 C16 -0.1(7) . . . . ?
C13 C14 C15 C16 -175.7(4) . . . . ?
N23 C14 C15 C53 -177.4(4) . . . . ?
C13 C14 C15 C53 6.9(7) . . . . ?
C19 N24 C16 C15 -170.0(4) . . . . ?
Co1 N24 C16 C15 -4.5(7) . . . . ?
C19 N24 C16 C17 5.0(5) . . . . ?
Co1 N24 C16 C17 170.5(3) . . . . ?
C14 C15 C16 N24 3.4(7) . . . . ?
C53 C15 C16 N24 -179.2(4) . . . . ?
C14 C15 C16 C17 -170.8(4) . . . . ?
C53 C15 C16 C17 6.6(7) . . . . ?
N24 C16 C17 C55 137.2(5) . . . . ?
C15 C16 C17 C55 -48.1(7) . . . . ?
N24 C16 C17 C54 -100.1(5) . . . . ?
C15 C16 C17 C54 74.7(6) . . . . ?
N24 C16 C17 C18 15.8(5) . . . . ?
C15 C16 C17 C18 -169.4(4) . . . . ?
C55 C17 C18 C19 -155.3(4) . . . . ?
C54 C17 C18 C19 83.8(5) . . . . ?
C16 C17 C18 C19 -29.2(5) . . . . ?
C55 C17 C18 C60 79.2(6) . . . . ?
C54 C17 C18 C60 -41.7(6) . . . . ?
C16 C17 C18 C60 -154.7(5) . . . . ?
C16 N24 C19 C18 -24.5(5) . . . . ?
Co1 N24 C19 C18 167.1(3) . . . . ?
C16 N24 C19 C1 -153.2(4) . . . . ?
Co1 N24 C19 C1 38.4(4) . . . . ?
C60 C18 C19 N24 159.5(4) . . . . ?
C17 C18 C19 N24 33.0(5) . . . . ?
C60 C18 C19 C1 -82.0(6) . . . . ?
C17 C18 C19 C1 151.5(4) . . . . ?
N21 C1 C19 N24 -43.1(4) . . . . ?
C20 C1 C19 N24 72.8(4) . . . . ?
C2 C1 C19 N24 -153.2(4) . . . . ?
N21 C1 C19 C18 -160.2(4) . . . . ?
C20 C1 C19 C18 -44.4(6) . . . . ?
C2 C1 C19 C18 89.6(5) . . . . ?
C25 C2 C26 C27 -50.1(7) . . . . ?
C3 C2 C26 C27 72.1(6) . . . . ?
C1 C2 C26 C27 -176.8(5) . . . . ?
C2 C26 C27 O28 -42.7(10) . . . . ?
C2 C26 C27 N29 127.8(8) . . . . ?
C4 C3 C30 C31 -152.3(7) . . . . ?
C2 C3 C30 C31 90.2(8) . . . . ?
C3 C30 C31 C32 166.3(8) . . . . ?
C30 C31 C32 O33 29(2) . . . . ?
C30 C31 C32 N34 -143.8(11) . . . . ?
C6 C7 C37 C38 -178.8(4) . . . . ?
C36 C7 C37 C38 -51.5(6) . . . . ?
C8 C7 C37 C38 72.9(5) . . . . ?
C7 C37 C38 O39 -76.8(6) . . . . ?
C7 C37 C38 N40 102.8(6) . . . . ?
C9 C8 C41 C42 -57.2(8) . . . . ?
C7 C8 C41 C42 -169.8(6) . . . . ?
C8 C41 C42 C43 -170.9(9) . . . . ?
C41 C42 C43 O44 86.6(13) . . . . ?
C41 C42 C43 N45 -95.3(16) . . . . ?
C14 C13 C48 C49 -167.1(5) . . . . ?
C12 C13 C48 C49 76.9(6) . . . . ?
C13 C48 C49 C50 53.4(7) . . . . ?
C48 C49 C50 O51 52.0(8) . . . . ?
C48 C49 C50 N52 -128.2(7) . . . . ?
C19 C18 C60 C61 163.3(5) . . . . ?
C17 C18 C60 C61 -77.0(6) . . . . ?
C18 C60 C61 O62 -49.0(8) . . . . ?
C18 C60 C61 N63 133.1(7) . . . . ?
C54 C17 C55 C56 -172.9(5) . . . . ?
C18 C17 C55 C56 64.6(6) . . . . ?
C16 C17 C55 C56 -50.5(7) . . . . ?
C17 C55 C56 C57 -179.2(6) . . . . ?
C55 C56 C57 O58 -48.7(12) . . . . ?
C55 C56 C57 N59 130.6(7) . . . . ?
O58 C57 N59 CPR1 -2.1(14) . . . . ?
C56 C57 N59 CPR1 178.7(6) . . . . ?
C57 N59 CPR1 CPR2 -92.7(9) . . . . ?
N59 CPR1 CPR2 OP3 -67.0(8) . . . . ?
N59 CPR1 CPR2 CPR3 176.4(7) . . . . ?
OP5 P1 OP2 CR3 -64.9(5) . . . . ?
OP4 P1 OP2 CR3 61.8(5) . . . . ?
OP3 P1 OP2 CR3 179.1(4) . . . . ?
CPR1 CPR2 OP3 P1 131.9(4) . . . . ?
CPR3 CPR2 OP3 P1 -109.9(5) . . . . ?
OP5 P1 OP3 CPR2 169.0(4) . . . . ?
OP4 P1 OP3 CPR2 43.8(6) . . . . ?
OP2 P1 OP3 CPR2 -69.6(5) . . . . ?
OR6 CR1 CR2 OR7 85.5(5) . . . . ?
NB1 CR1 CR2 OR7 -33.3(6) . . . . ?
OR6 CR1 CR2 CR3 -31.2(5) . . . . ?
NB1 CR1 CR2 CR3 -150.0(4) . . . . ?
P1 OP2 CR3 CR4 -124.5(4) . . . . ?
P1 OP2 CR3 CR2 120.9(4) . . . . ?
OR7 CR2 CR3 OP2 43.4(6) . . . . ?
CR1 CR2 CR3 OP2 158.0(4) . . . . ?
OR7 CR2 CR3 CR4 -76.4(5) . . . . ?
CR1 CR2 CR3 CR4 38.3(5) . . . . ?
OP2 CR3 CR4 OR6 -153.1(4) . . . . ?
CR2 CR3 CR4 OR6 -33.2(5) . . . . ?
OP2 CR3 CR4 CR5 87.4(6) . . . . ?
CR2 CR3 CR4 CR5 -152.7(5) . . . . ?
OR6 CR4 CR5 OR8 61.2(7) . . . . ?
CR3 CR4 CR5 OR8 178.3(5) . . . . ?
NB1 CR1 OR6 CR4 132.9(4) . . . . ?
CR2 CR1 OR6 CR4 11.5(5) . . . . ?
CR5 CR4 OR6 CR1 137.6(5) . . . . ?
CR3 CR4 OR6 CR1 13.7(5) . . . . ?
OR6 CR1 NB1 CB2 -42.1(6) . . . . ?
CR2 CR1 NB1 CB2 76.3(6) . . . . ?
OR6 CR1 NB1 CB8 154.2(4) . . . . ?
CR2 CR1 NB1 CB8 -87.4(6) . . . . ?
CB8 NB1 CB2 NB3 -1.9(5) . . . . ?
CR1 NB1 CB2 NB3 -168.2(4) . . . . ?
NB1 CB2 NB3 CB9 1.9(5) . . . . ?
NB1 CB2 NB3 Co1 -177.2(3) . . . . ?
N24 Co1 NB3 CB2 -46.7(4) . . . . ?
N21 Co1 NB3 CB2 -130.1(4) . . . . ?
N23 Co1 NB3 CB2 43.6(4) . . . . ?
N22 Co1 NB3 CB2 140.3(4) . . . . ?
C1ME Co1 NB3 CB2 80.6(18) . . . . ?
N24 Co1 NB3 CB9 134.4(4) . . . . ?
N21 Co1 NB3 CB9 51.0(4) . . . . ?
N23 Co1 NB3 CB9 -135.3(4) . . . . ?
N22 Co1 NB3 CB9 -38.6(4) . . . . ?
C1ME Co1 NB3 CB9 -98.3(18) . . . . ?
CB9 CB4 CB5 CB6 0.4(8) . . . . ?
CB9 CB4 CB5 CB10 -179.3(5) . . . . ?
CB4 CB5 CB6 CB7 2.2(10) . . . . ?
CB10 CB5 CB6 CB7 -178.1(6) . . . . ?
CB4 CB5 CB6 CB11 -177.6(7) . . . . ?
CB10 CB5 CB6 CB11 2.1(11) . . . . ?
CB5 CB6 CB7 CB8 -2.0(10) . . . . ?
CB11 CB6 CB7 CB8 177.7(7) . . . . ?
CB2 NB1 CB8 CB7 179.2(6) . . . . ?
CR1 NB1 CB8 CB7 -14.5(9) . . . . ?
CB2 NB1 CB8 CB9 1.0(5) . . . . ?
CR1 NB1 CB8 CB9 167.3(4) . . . . ?
CB6 CB7 CB8 NB1 -178.5(6) . . . . ?
CB6 CB7 CB8 CB9 -0.7(9) . . . . ?
CB5 CB4 CB9 CB8 -3.1(7) . . . . ?
CB5 CB4 CB9 NB3 178.9(5) . . . . ?
NB1 CB8 CB9 CB4 -178.4(4) . . . . ?
CB7 CB8 CB9 CB4 3.3(8) . . . . ?
NB1 CB8 CB9 NB3 0.1(5) . . . . ?
CB7 CB8 CB9 NB3 -178.3(5) . . . . ?
CB2 NB3 CB9 CB4 177.1(5) . . . . ?
Co1 NB3 CB9 CB4 -3.9(8) . . . . ?
CB2 NB3 CB9 CB8 -1.2(5) . . . . ?
Co1 NB3 CB9 CB8 177.9(3) . . . . ?
