#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323525.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_4323525
loop_
_publ_author_name
'Kenneth L. Brown'
'Shifa Cheng'
'Xiang Zou'
'Jeffrey D. Zubkowski'
'Edward J. Valente'
'Leanne Knapton'
'Helder M. Marques'
_publ_section_title
;
 Cis Effects in the Cobalt Corrins. 1. Crystal Structures of
 10-Chloroaquacobalamin Perchlorate, 10-Chlorocyanocobalamin, and
 10-Chloromethylcobalamin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3666
_journal_page_last               3675
_journal_paper_doi               10.1021/ic9615077
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'Brown synthesis'
_chemical_formula_sum            'C68 H123 Cl2 Co N13 O32 P'
_chemical_formula_weight         1795.59
_chemical_name_common            'Aqua 10-chlorocobalamin perchlorate solvate'
_chemical_name_systematic        'Aqua 10-chlorocobalamin perchlorate solvate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.922(4)
_cell_length_b                   26.592(10)
_cell_length_c                   13.511(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      12.5
_cell_volume                     4277(3)
_computing_cell_refinement       'P3 Siemens Analytical X-ray'
_computing_data_collection       'P3 Siemens Analytical X-ray'
_computing_data_reduction        'P3 Siemens Analytical X-ray'
_computing_molecular_graphics    'XP Siemens Analytical X-ray'
_computing_publication_material  'SHELXL (Sheldrick)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'scintillation counter'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.1313
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11296
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  'variable, 1 - 1.5 hrs'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  NA
_exptl_absorpt_correction_T_min  NA
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       'Thin block'
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(14)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.736
_refine_ls_goodness_of_fit_obs   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         10534
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.833
_refine_ls_restrained_S_obs      0.974
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         1.200
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0887
_reflns_number_observed          5987
_reflns_number_total             10535
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9615077_1.cif
_cod_data_source_block           10-CHLORO_AQUACOBALAMIN_PERCHLORATE_HYDRATE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] 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^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4277.3(27)
_cod_database_code               4323525
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.85318(5) 0.9333 0.16542(4) 0.02030(12) Uani 1 d . .
O0W O 0.6941(3) 0.91678(11) 0.1486(2) 0.0308(7) Uani 1 d . .
H0A H 0.6612(3) 0.94188(11) 0.1823(2) 0.037 Uiso 1 d R .
H0B H 0.6742(3) 0.88569(11) 0.1672(2) 0.037 Uiso 1 d R .
P P 1.55960(11) 0.78637(5) 0.21306(10) 0.0365(3) Uani 1 d D .
Cl Cl 0.8474(2) 0.98505(6) 0.51849(9) 0.0655(5) Uani 1 d D .
ClA Cl 1.5563(2) 0.76451(8) 0.69186(14) 0.0808(5) Uani 1 d . .
O1A O 1.6264(5) 0.7387(3) 0.7563(5) 0.145(3) Uani 1 d . .
O2A O 1.5816(9) 0.7591(5) 0.5946(6) 0.217(5) Uani 1 d D .
O3A O 1.4459(5) 0.7544(5) 0.7041(6) 0.206(5) Uani 1 d . .
O4A O 1.5784(12) 0.8127(4) 0.7159(13) 0.315(9) Uani 1 d . .
N21 N 0.8383(3) 0.96512(13) 0.0406(2) 0.0223(8) Uani 1 d . .
N22 N 0.8109(3) 0.99429(12) 0.2286(2) 0.0217(8) Uani 1 d . .
N23 N 0.8702(3) 0.89478(12) 0.2863(2) 0.0217(8) Uani 1 d . .
N24 N 0.8795(3) 0.87547(12) 0.0885(2) 0.0210(8) Uani 1 d . .
O2 O 1.4475(3) 0.80093(11) 0.2660(3) 0.0430(9) Uani 1 d . .
O3 O 1.5140(3) 0.77225(13) 0.1048(3) 0.0489(9) Uani 1 d . .
O4 O 1.6038(3) 0.74093(14) 0.2636(3) 0.0586(11) Uani 1 d D .
O5 O 1.6330(3) 0.83096(14) 0.2067(3) 0.0592(11) Uani 1 d . .
N1B N 1.1920(3) 0.94133(15) 0.2338(3) 0.0338(9) Uani 1 d . .
C2B C 1.0898(4) 0.91974(15) 0.2189(3) 0.0266(10) Uani 1 d . .
H2BA H 1.0757(4) 0.88607(15) 0.2321(3) 0.032 Uiso 1 calc R .
N3B N 1.0132(3) 0.95077(12) 0.1842(2) 0.0234(8) Uani 1 d . .
C4B C 1.0303(4) 1.0441(2) 0.1400(3) 0.0347(11) Uani 1 d . .
H4BA H 0.9561(4) 1.0486(2) 0.1167(3) 0.042 Uiso 1 calc R .
C5B C 1.1048(5) 1.0838(2) 0.1413(5) 0.053(2) Uani 1 d . .
C6B C 1.2165(5) 1.0778(2) 0.1748(6) 0.074(2) Uani 1 d . .
C7B C 1.2559(5) 1.0310(2) 0.2059(6) 0.069(2) Uani 1 d . .
H7BA H 1.3308(5) 1.0264(2) 0.2267(6) 0.083 Uiso 1 calc R .
C8B C 1.1803(4) 0.9912(2) 0.2049(4) 0.0372(11) Uani 1 d . .
C9B C 1.0672(4) 0.9974(2) 0.1739(3) 0.0291(10) Uani 1 d . .
C10B C 1.0631(6) 1.1347(2) 0.1054(6) 0.072(2) Uani 1 d . .
H10A H 1.1237(6) 1.1585(2) 0.1106(6) 0.086 Uiso 0.31(7) calc PR .
H10B H 1.0036(6) 1.1458(2) 0.1454(6) 0.086 Uiso 0.31(7) calc PR .
H10C H 1.0356(6) 1.1322(2) 0.0375(6) 0.086 Uiso 0.31(7) calc PR .
H10D H 0.9849(6) 1.1325(2) 0.0851(6) 0.086 Uiso 0.69(7) calc PR .
H10E H 1.1050(6) 1.1452(2) 0.0503(6) 0.086 Uiso 0.69(7) calc PR .
H10F H 1.0731(6) 1.1588(2) 0.1581(6) 0.086 Uiso 0.69(7) calc PR .
C11B C 1.2956(7) 1.1223(3) 0.1781(10) 0.173(6) Uani 1 d . .
H11A H 1.2560(7) 1.1517(3) 0.1544(10) 0.207 Uiso 0.46(15) calc PR .
H11B H 1.3571(7) 1.1157(3) 0.1370(10) 0.207 Uiso 0.46(15) calc PR .
H11C H 1.3238(7) 1.1277(3) 0.2452(10) 0.207 Uiso 0.46(15) calc PR .
H11D H 1.3686(7) 1.1117(3) 0.2033(10) 0.207 Uiso 0.54(15) calc PR .
H11E H 1.2675(7) 1.1478(3) 0.2207(10) 0.207 Uiso 0.54(15) calc PR .
H11F H 1.3008(7) 1.1357(3) 0.1126(10) 0.207 Uiso 0.54(15) calc PR .
C1P C 1.3757(5) 0.7070(2) 0.1256(5) 0.055(2) Uani 1 d . .
H1PA H 1.3536(5) 0.6735(2) 0.1040(5) 0.066 Uiso 1 calc R .
H1PB H 1.3926(5) 0.7058(2) 0.1966(5) 0.066 Uiso 1 calc R .
C2P C 1.4794(5) 0.7220(2) 0.0755(5) 0.056(2) Uani 1 d . .
H2PA H 1.5397(5) 0.6986(2) 0.0965(5) 0.067 Uiso 1 calc R .
C3P C 1.4668(7) 0.7209(3) -0.0355(5) 0.099(3) Uani 1 d . .
H3PA H 1.5362(7) 0.7309(3) -0.0626(5) 0.119 Uiso 1 calc R .
H3PB H 1.4083(7) 0.7437(3) -0.0577(5) 0.119 Uiso 1 calc R .
H3PC H 1.4477(7) 0.6875(3) -0.0573(5) 0.119 Uiso 1 calc R .
C1R C 1.2938(4) 0.9186(2) 0.2789(3) 0.0336(11) Uani 1 d . .
H1RA H 1.3466(4) 0.9451(2) 0.3013(3) 0.040 Uiso 1 calc R .
C2R C 1.3527(4) 0.8812(2) 0.2129(3) 0.0318(10) Uani 1 d . .
H2RA H 1.4025(4) 0.8982(2) 0.1682(3) 0.038 Uiso 1 calc R .
C3R C 1.4187(4) 0.8515(2) 0.2925(3) 0.0326(11) Uani 1 d . .
H3RA H 1.4867(4) 0.8700(2) 0.3143(3) 0.039 Uiso 1 calc R .
C4R C 1.3388(4) 0.8485(2) 0.3770(3) 0.0366(11) Uani 1 d . .
H4RA H 1.2977(4) 0.8166(2) 0.3734(3) 0.044 Uiso 1 calc R .
C5R C 1.3971(5) 0.8546(2) 0.4798(4) 0.056(2) Uani 1 d . .
H5RA H 1.3431(5) 0.8492(2) 0.5299(4) 0.067 Uiso 1 calc R .
H5RB H 1.4557(5) 0.8294(2) 0.4889(4) 0.067 Uiso 1 calc R .
O6R O 1.2604(3) 0.89046(13) 0.3613(2) 0.0424(8) Uani 1 d . .
O7R O 1.2751(3) 0.85047(13) 0.1610(3) 0.0426(9) Uani 1 d . .
H7RA H 1.2616(35) 0.8621(11) 0.1054(14) 0.051 Uiso 1 calc R .
O8R O 1.4449(4) 0.9032(2) 0.4919(3) 0.0609(11) Uani 1 d . .
H8RA H 1.4557(50) 0.9093(10) 0.5511(3) 0.073 Uiso 1 calc R .
C1 C 0.8766(3) 0.9365(2) -0.0472(3) 0.0265(8) Uani 1 d . .
C2 C 0.8042(4) 0.9608(2) -0.1366(3) 0.0348(11) Uani 1 d . .
C3 C 0.7790(4) 1.0150(2) -0.0950(3) 0.0336(11) Uani 1 d . .
H3A H 0.7008(4) 1.0230(2) -0.1150(3) 0.040 Uiso 1 calc R .
C4 C 0.7839(4) 1.0059(2) 0.0157(3) 0.0248(9) Uani 1 d . .
C5 C 0.7366(4) 1.0407(2) 0.0839(3) 0.0268(10) Uani 1 d D .
C6 C 0.7558(4) 1.03566(15) 0.1836(3) 0.0239(9) Uani 1 d . .
C7 C 0.7189(4) 1.0716(2) 0.2634(3) 0.0304(10) Uani 1 d . .
C8 C 0.7971(4) 1.0547(2) 0.3539(3) 0.0304(10) Uani 1 d . .
H8A H 0.7558(4) 1.0560(2) 0.4146(3) 0.037 Uiso 1 calc R .
C9 C 0.8203(4) 1.0010(2) 0.3275(3) 0.0256(10) Uani 1 d . .
C10 C 0.8476(4) 0.9638(2) 0.3963(3) 0.0329(12) Uani 1 d . .
C11 C 0.8608(4) 0.9130(2) 0.3783(3) 0.0283(11) Uani 1 d . .
C12 C 0.8462(8) 0.8687(3) 0.4506(4) 0.029(2) Uani 0.754(12) d PD .
C12A C 0.8939(19) 0.8752(9) 0.4613(17) 0.028(6) Uiso 0.246(12) d PD .
C13 C 0.9074(4) 0.8262(2) 0.3966(3) 0.0322(11) Uani 1 d D .
H13A H 0.8621(4) 0.7959(2) 0.4052(3) 0.058 Uiso 1 d R .
C14 C 0.8925(4) 0.8430(2) 0.2887(3) 0.0253(9) Uani 1 d . .
C15 C 0.9054(4) 0.8112(2) 0.2121(3) 0.0263(10) Uani 1 d . .
C16 C 0.8958(3) 0.8286(2) 0.1102(3) 0.0230(9) Uani 1 d . .
C17 C 0.8928(4) 0.7954(2) 0.0161(3) 0.0256(9) Uani 1 d . .
C18 C 0.9062(4) 0.8370(2) -0.0644(3) 0.0282(10) Uani 1 d . .
H18A H 0.9864(4) 0.8446(2) -0.0665(3) 0.034 Uiso 1 calc R .
C19 C 0.8498(4) 0.8818(2) -0.0191(3) 0.0259(10) Uani 1 d . .
H19A H 0.7685(4) 0.8771(2) -0.0291(3) 0.031 Uiso 1 calc R .
C20 C 1.0026(4) 0.9436(2) -0.0540(3) 0.0352(11) Uani 1 d . .
H20A H 1.0179(4) 0.9779(2) -0.0715(3) 0.042 Uiso 1 calc R .
H20B H 1.0295(4) 0.9216(2) -0.1037(3) 0.042 Uiso 1 calc R .
H20C H 1.0400(4) 0.9360(2) 0.0089(3) 0.042 Uiso 1 calc R .
C25 C 0.8673(5) 0.9622(2) -0.2326(3) 0.0508(15) Uani 1 d . .
H25A H 0.9381(5) 0.9790(2) -0.2205(3) 0.061 Uiso 1 calc R .
H25B H 0.8232(5) 0.9802(2) -0.2826(3) 0.061 Uiso 1 calc R .
H25C H 0.8800(5) 0.9285(2) -0.2548(3) 0.061 Uiso 1 calc R .
C26 C 0.6904(4) 0.9339(2) -0.1556(3) 0.0428(12) Uani 1 d . .
H26A H 0.7044(4) 0.8984(2) -0.1657(3) 0.051 Uiso 1 calc R .
H26B H 0.6478(4) 0.9371(2) -0.0968(3) 0.051 Uiso 1 calc R .
C27 C 0.6190(6) 0.9536(2) -0.2440(5) 0.068(2) Uani 1 d . .
O28 O 0.6004(6) 0.9976(2) -0.2572(4) 0.132(3) Uani 1 d D .
N29 N 0.5804(5) 0.9198(2) -0.3074(4) 0.083(2) Uani 1 d . .
H29A H 0.5411(5) 0.9289(2) -0.3596(4) 0.099 Uiso 1 calc R .
H29B H 0.5944(5) 0.8884(2) -0.2970(4) 0.099 Uiso 1 calc R .
C30 C 0.8511(5) 1.0596(2) -0.1259(4) 0.0443(13) Uani 1 d . .
H30A H 0.9254(5) 1.0477(2) -0.1403(4) 0.053 Uiso 1 calc R .
H30B H 0.8590(5) 1.0835(2) -0.0717(4) 0.053 Uiso 1 calc R .
C31 C 0.7965(6) 1.0858(2) -0.2185(4) 0.064(2) Uani 1 d . .
H31A H 0.7755(6) 1.0604(2) -0.2675(4) 0.076 Uiso 1 calc R .
H31B H 0.7281(6) 1.1023(2) -0.2000(4) 0.076 Uiso 1 calc R .
C32 C 0.8699(9) 1.1241(3) -0.2656(5) 0.076(2) Uani 1 d . .
O33 O 0.9716(5) 1.1192(2) -0.2667(5) 0.111(2) Uani 1 d . .
N34 N 0.8114(6) 1.1634(2) -0.3073(4) 0.095(2) Uani 1 d . .
H34A H 0.8462(6) 1.1868(2) -0.3369(4) 0.114 Uiso 1 calc R .
H34B H 0.7396(6) 1.1647(2) -0.3040(4) 0.114 Uiso 1 calc R .
C35 C 0.6656(4) 1.0827(2) 0.0392(4) 0.0410(12) Uani 1 d D .
H35A H 0.6621(4) 1.0798(2) -0.0317(4) 0.049 Uiso 0.50(5) calc PR .
H35B H 0.6983(4) 1.1145(2) 0.0582(4) 0.049 Uiso 0.50(5) calc PR .
H35C H 0.5911(4) 1.0805(2) 0.0626(4) 0.049 Uiso 0.50(5) calc PR .
H35D H 0.6389(4) 1.1034(2) 0.0911(4) 0.049 Uiso 0.50(5) calc PR .
H35E H 0.6027(4) 1.0687(2) 0.0012(4) 0.049 Uiso 0.50(5) calc PR .
H35F H 0.7099(4) 1.1027(2) -0.0032(4) 0.049 Uiso 0.50(5) calc PR .
C36 C 0.7327(5) 1.1283(2) 0.2421(4) 0.0412(13) Uani 1 d . .
H36A H 0.7071(5) 1.1474(2) 0.2967(4) 0.049 Uiso 0.66(5) calc PR .
H36B H 0.6891(5) 1.1370(2) 0.1828(4) 0.049 Uiso 0.66(5) calc PR .
H36C H 0.8104(5) 1.1356(2) 0.2335(4) 0.049 Uiso 0.66(5) calc PR .
H36D H 0.7640(5) 1.1326(2) 0.1786(4) 0.049 Uiso 0.34(5) calc PR .
H36E H 0.7820(5) 1.1430(2) 0.2925(4) 0.049 Uiso 0.34(5) calc PR .
H36F H 0.6606(5) 1.1444(2) 0.2418(4) 0.049 Uiso 0.34(5) calc PR .
C37 C 0.5955(4) 1.0618(2) 0.2874(4) 0.0405(12) Uani 1 d . .
H37A H 0.5785(4) 1.0824(2) 0.3440(4) 0.049 Uiso 1 calc R .
H37B H 0.5476(4) 1.0731(2) 0.2315(4) 0.049 Uiso 1 calc R .
C38 C 0.5650(4) 1.0082(2) 0.3098(4) 0.0404(12) Uani 1 d . .
O39 O 0.5502(3) 0.97716(14) 0.2428(3) 0.0548(10) Uani 1 d . .
N40 N 0.5550(4) 0.9957(2) 0.4019(3) 0.0645(14) Uani 1 d D .
H40A H 0.5378(4) 0.9654(2) 0.4169(3) 0.077 Uiso 1 calc R .
H40B H 0.5656(4) 1.0179(2) 0.4479(3) 0.077 Uiso 1 calc R .
C41 C 0.9096(4) 1.0819(2) 0.3702(3) 0.0394(12) Uani 1 d . .
H41A H 0.9682(4) 1.0570(2) 0.3822(3) 0.047 Uiso 1 calc R .
H41B H 0.9255(4) 1.0997(2) 0.3099(3) 0.047 Uiso 1 calc R .
C42 C 0.9146(5) 1.1190(2) 0.4551(4) 0.0474(14) Uani 1 d . .
H42A H 0.9051(5) 1.1011(2) 0.5167(4) 0.057 Uiso 1 calc R .
H42B H 0.8536(5) 1.1429(2) 0.4460(4) 0.057 Uiso 1 calc R .
C43 C 1.0263(5) 1.1472(2) 0.4618(4) 0.0447(13) Uani 1 d . .
O44 O 1.0659(4) 1.1647(2) 0.3874(3) 0.0774(15) Uani 1 d . .
N45 N 1.0749(4) 1.1531(2) 0.5506(3) 0.0563(13) Uani 1 d D .
H45A H 1.1366(4) 1.1697(2) 0.5579(3) 0.068 Uiso 1 calc R .
H45B H 1.0450(4) 1.1403(2) 0.6014(3) 0.068 Uiso 1 calc R .
C46 C 0.7162(7) 0.8590(3) 0.4503(6) 0.057(3) Uani 0.754(12) d PD .
H46A H 0.6986(7) 0.8316(3) 0.4932(6) 0.069 Uiso 0.754(12) d PR .
H46B H 0.6800(7) 0.8890(3) 0.4717(6) 0.069 Uiso 0.754(12) d PR .
H46C H 0.6901(7) 0.8512(3) 0.3836(6) 0.069 Uiso 0.754(12) d PR .
C47 C 0.8884(10) 0.8752(3) 0.5587(5) 0.065(4) Uani 0.754(12) d PD .
H47A H 0.9682(10) 0.8803(3) 0.5622(5) 0.078 Uiso 0.754(12) d PR .
H47B H 0.8522(10) 0.9040(3) 0.5859(5) 0.078 Uiso 0.754(12) d PR .
H47C H 0.8708(10) 0.8458(3) 0.5961(5) 0.078 Uiso 0.754(12) d PR .
C46A C 0.7823(21) 0.8671(10) 0.5049(20) 0.054(7) Uiso 0.246(12) d PD .
H46A H 0.7570(21) 0.8941(10) 0.5455(20) 0.065 Uiso 0.246(12) d PR .
H46B H 0.7305(21) 0.8627(10) 0.4487(20) 0.065 Uiso 0.246(12) d PR .
H46C H 0.7865(21) 0.8366(10) 0.5430(20) 0.065 Uiso 0.246(12) d PR .
C47A C 0.9838(23) 0.8935(9) 0.5427(16) 0.053(7) Uiso 0.246(12) d PD .
H47A H 0.9607(23) 0.9238(9) 0.5744(16) 0.063 Uiso 0.246(12) d PR .
H47B H 0.9887(23) 0.8667(9) 0.5902(16) 0.063 Uiso 0.246(12) d PR .
H47C H 1.0560(23) 0.8986(9) 0.5160(16) 0.063 Uiso 0.246(12) d PR .
C48 C 1.0302(4) 0.8136(2) 0.4248(3) 0.0396(12) Uani 1 d . .
H48A H 1.0650(4) 0.8001(2) 0.3672(3) 0.047 Uiso 1 calc R .
H48B H 1.0695(4) 0.8443(2) 0.4440(3) 0.047 Uiso 1 calc R .
C49 C 1.0436(5) 0.7758(2) 0.5093(4) 0.0528(15) Uani 1 d . .
H49A H 1.0158(5) 0.7909(2) 0.5687(4) 0.063 Uiso 1 calc R .
H49B H 0.9974(5) 0.7467(2) 0.4930(4) 0.063 Uiso 1 calc R .
C50 C 1.1626(5) 0.7586(2) 0.5316(4) 0.0407(12) Uani 1 d . .
O51 O 1.2185(4) 0.7429(2) 0.4634(3) 0.0632(11) Uani 1 d . .
N52 N 1.1995(4) 0.7605(2) 0.6239(3) 0.0612(14) Uani 1 d . .
H52A H 1.2664(4) 0.7505(2) 0.6405(3) 0.073 Uiso 1 calc R .
H52B H 1.1569(4) 0.7718(2) 0.6683(3) 0.073 Uiso 1 calc R .
C53 C 0.9209(5) 0.7557(2) 0.2325(3) 0.0395(12) Uani 1 d . .
H53A H 0.9289(5) 0.7382(2) 0.1711(3) 0.047 Uiso 0.24(5) calc PR .
H53B H 0.8567(5) 0.7429(2) 0.2642(3) 0.047 Uiso 0.24(5) calc PR .
H53C H 0.9871(5) 0.7507(2) 0.2750(3) 0.047 Uiso 0.24(5) calc PR .
H53D H 0.9195(5) 0.7497(2) 0.3024(3) 0.047 Uiso 0.76(5) calc PR .
H53E H 0.9918(5) 0.7449(2) 0.2093(3) 0.047 Uiso 0.76(5) calc PR .
H53F H 0.8614(5) 0.7372(2) 0.1986(3) 0.047 Uiso 0.76(5) calc PR .
C54 C 0.7767(4) 0.7702(2) 0.0069(3) 0.0350(11) Uani 1 d . .
H54A H 0.7719(4) 0.7492(2) -0.0510(3) 0.042 Uiso 1 calc R .
H54B H 0.7194(4) 0.7956(2) 0.0013(3) 0.042 Uiso 1 calc R .
H54C H 0.7662(4) 0.7500(2) 0.0646(3) 0.042 Uiso 1 calc R .
C55 C 0.9861(4) 0.7549(2) 0.0116(3) 0.0308(10) Uani 1 d . .
H55A H 0.9677(4) 0.7274(2) 0.0550(3) 0.037 Uiso 1 calc R .
H55B H 0.9851(4) 0.7417(2) -0.0554(3) 0.037 Uiso 1 calc R .
C56 C 1.1039(4) 0.7722(2) 0.0400(4) 0.0451(13) Uani 1 d . .
H56A H 1.1030(4) 0.7910(2) 0.1015(4) 0.054 Uiso 1 calc R .
H56B H 1.1287(4) 0.7947(2) -0.0108(4) 0.054 Uiso 1 calc R .
C57 C 1.1875(4) 0.7295(2) 0.0532(4) 0.0456(13) Uani 1 d . .
O58 O 1.1698(4) 0.6882(2) 0.0194(4) 0.080(2) Uani 1 d . .
N59 N 1.2831(4) 0.7410(2) 0.1056(4) 0.0518(12) Uani 1 d . .
H59A H 1.2895(4) 0.7710(2) 0.1289(4) 0.062 Uiso 1 calc R .
C60 C 0.8627(5) 0.8239(2) -0.1698(3) 0.0378(12) Uani 1 d . .
H60A H 0.7873(5) 0.8104(2) -0.1673(3) 0.045 Uiso 1 calc R .
H60B H 0.8579(5) 0.8546(2) -0.2086(3) 0.045 Uiso 1 calc R .
C61 C 0.9349(5) 0.7861(2) -0.2230(3) 0.0416(13) Uani 1 d . .
O62 O 1.0367(4) 0.7930(2) -0.2272(3) 0.0619(11) Uani 1 d . .
N63 N 0.8789(4) 0.7494(2) -0.2678(3) 0.0553(14) Uani 1 d . .
H63A H 0.9134(4) 0.7280(2) -0.3031(3) 0.066 Uiso 1 calc R .
H63B H 0.8077(4) 0.7466(2) -0.2618(3) 0.066 Uiso 1 calc R .
O1S O 0.2499(5) 0.8787(2) -0.0326(4) 0.097(2) Uani 1 d . .
C2S C 0.2748(10) 0.8749(6) -0.2033(6) 0.193(7) Uani 1 d . .
H2SA H 0.1956(10) 0.8817(6) -0.2084(6) 0.289 Uiso 1 d R .
H2SB H 0.3142(10) 0.9012(6) -0.2353(6) 0.289 Uiso 1 d R .
H2SC H 0.2894(10) 0.8433(6) -0.2347(6) 0.289 Uiso 1 d R .
C3S C 0.3104(9) 0.8759(4) -0.0960(7) 0.117(3) Uani 1 d . .
C4S C 0.4367(10) 0.8639(5) -0.0724(8) 0.160(5) Uani 1 d D .
H4SA H 0.4488(10) 0.8634(5) -0.0016(8) 0.240 Uiso 1 d R .
H4SB H 0.4572(10) 0.8319(5) -0.0990(8) 0.240 Uiso 1 d R .
H4SC H 0.4820(10) 0.8898(5) -0.0996(8) 0.240 Uiso 1 d R .
O5S O 1.3106(13) 0.9706(5) 0.5762(10) 0.301(8) Uani 1 d DU .
C6S C 1.1692(20) 1.0211(11) 0.6460(20) 0.481(24) Uani 1 d DU .
H6SA H 1.1808(20) 1.0020(11) 0.7060(20) 0.722 Uiso 1 d R .
H6SB H 1.1816(20) 1.0562(11) 0.6600(20) 0.722 Uiso 1 d R .
H6SC H 1.0936(20) 1.0163(11) 0.6195(20) 0.722 Uiso 1 d R .
C7S C 1.2346(16) 0.9997(7) 0.5672(14) 0.218(9) Uani 1 d DU .
C8S C 1.2287(20) 1.0247(9) 0.4841(12) 0.346(18) Uani 1 d DU .
H8SA H 1.2847(20) 1.0098(9) 0.4448(12) 0.519 Uiso 1 d R .
H8SB H 1.1559(20) 1.0202(9) 0.4516(12) 0.519 Uiso 1 d R .
H8SC H 1.2438(20) 1.0600(9) 0.4920(12) 0.519 Uiso 1 d R .
O1WC O 1.6277(18) 0.5842(8) 0.0741(16) 0.241(8) Uiso 0.60 d PD .
O2WC O 1.7015(44) 0.5313(22) 0.0763(36) 0.399(26) Uiso 0.50 d PD .
O3WC O 1.5898(33) 0.5812(16) 0.1786(33) 0.384(19) Uiso 0.50 d PD .
O4WC O 1.6597(54) 0.4747(28) 0.1392(46) 0.526(39) Uiso 0.40 d PD .
O5WC O 1.6665(35) 0.6321(17) 0.2506(30) 0.401(21) Uiso 0.50 d PD .
O6WC O 1.7812(36) 0.5476(16) 0.0990(28) 0.335(19) Uiso 0.50 d PD .
O7WC O 0.6068(14) 1.1762(6) -0.5284(12) 0.271(7) Uiso 0.80 d P .
O8WC O 0.5797(11) 1.1929(5) -0.3950(10) 0.198(5) Uiso 0.80 d P .
O9WC O 0.5166(14) 1.1565(7) -0.3365(12) 0.269(7) Uiso 0.80 d PD .
O1W O 1.7284(4) 0.7205(2) 0.4343(4) 0.104(2) Uani 1 d DU .
H1WA H 1.6605(4) 0.7131(2) 0.4564(4) 0.156 Uiso 1 d R .
O2W O 1.4061(7) 0.5628(3) 0.4322(5) 0.162(3) Uani 1 d U .
H2WB H 1.4769(7) 0.5528(3) 0.4232(5) 0.243 Uiso 1 d R .
H2WA H 1.4169(7) 0.5891(3) 0.4735(5) 0.243 Uiso 1 d R .
O3W O 0.4635(16) 0.9867(6) 0.0148(13) 0.359(9) Uani 1 d DU .
O4W O 1.7811(22) 0.6244(10) 0.1611(18) 0.486(13) Uiso 1 d D .
O5W O 1.3308(41) 1.1206(23) 0.4631(36) 1.026(44) Uiso 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N21 Co N24 83.33(14) . . ?
N21 Co N22 90.26(14) . . ?
N24 Co N22 171.81(15) . . ?
N21 Co N23 174.45(14) . . ?
N24 Co N23 91.14(14) . . ?
N22 Co N23 95.22(14) . . ?
N21 Co O0W 87.26(14) . . ?
N24 Co O0W 86.60(14) . . ?
N22 Co O0W 88.02(14) . . ?
N23 Co O0W 92.09(14) . . ?
N21 Co N3B 93.12(15) . . ?
N24 Co N3B 94.29(14) . . ?
N22 Co N3B 91.12(14) . . ?
N23 Co N3B 87.62(15) . . ?
O0W Co N3B 179.06(14) . . ?
O4 P O5 119.1(2) . . ?
O4 P O3 109.4(2) . . ?
O5 P O3 108.2(2) . . ?
O4 P O2 106.2(2) . . ?
O5 P O2 110.1(2) . . ?
O3 P O2 102.6(2) . . ?
O4A ClA O1A 102.7(7) . . ?
O4A ClA O3A 109.8(8) . . ?
O1A ClA O3A 112.8(5) . . ?
O4A ClA O2A 106.3(9) . . ?
O1A ClA O2A 113.7(6) . . ?
O3A ClA O2A 111.0(6) . . ?
C4 N21 C1 112.8(3) . . ?
C4 N21 Co 128.9(3) . . ?
C1 N21 Co 117.5(3) . . ?
C9 N22 C6 109.8(3) . . ?
C9 N22 Co 123.1(3) . . ?
C6 N22 Co 126.9(3) . . ?
C11 N23 C14 111.0(3) . . ?
C11 N23 Co 125.5(3) . . ?
C14 N23 Co 123.5(3) . . ?
C16 N24 C19 110.8(3) . . ?
C16 N24 Co 133.4(3) . . ?
C19 N24 Co 114.0(2) . . ?
C3R O2 P 123.7(3) . . ?
C2P O3 P 123.5(3) . . ?
C2B N1B C8B 106.7(4) . . ?
C2B N1B C1R 127.5(4) . . ?
C8B N1B C1R 125.5(4) . . ?
N3B C2B N1B 113.2(4) . . ?
C2B N3B C9B 106.2(4) . . ?
C2B N3B Co 123.7(3) . . ?
C9B N3B Co 129.9(3) . . ?
C5B C4B C9B 119.2(5) . . ?
C4B C5B C6B 121.4(5) . . ?
C4B C5B C10B 118.7(5) . . ?
C6B C5B C10B 119.8(5) . . ?
C7B C6B C5B 120.2(5) . . ?
C7B C6B C11B 119.5(6) . . ?
C5B C6B C11B 120.3(5) . . ?
C6B C7B C8B 118.2(5) . . ?
N1B C8B C7B 132.1(5) . . ?
N1B C8B C9B 106.1(4) . . ?
C7B C8B C9B 121.8(4) . . ?
C4B C9B C8B 119.2(4) . . ?
C4B C9B N3B 133.0(4) . . ?
C8B C9B N3B 107.8(4) . . ?
N59 C1P C2P 113.1(5) . . ?
O3 C2P C1P 110.6(4) . . ?
O3 C2P C3P 107.6(5) . . ?
C1P C2P C3P 114.0(5) . . ?
O6R C1R N1B 106.5(4) . . ?
O6R C1R C2R 105.7(3) . . ?
N1B C1R C2R 115.0(4) . . ?
O7R C2R C3R 110.9(4) . . ?
O7R C2R C1R 111.2(4) . . ?
C3R C2R C1R 99.3(4) . . ?
O2 C3R C2R 115.5(4) . . ?
O2 C3R C4R 107.7(4) . . ?
C2R C3R C4R 103.7(4) . . ?
O6R C4R C3R 105.7(3) . . ?
O6R C4R C5R 107.9(4) . . ?
C3R C4R C5R 113.7(4) . . ?
O8R C5R C4R 111.2(4) . . ?
C1R O6R C4R 108.2(3) . . ?
N21 C1 C20 109.1(3) . . ?
N21 C1 C19 102.0(3) . . ?
C20 C1 C19 110.5(4) . . ?
N21 C1 C2 102.7(3) . . ?
C20 C1 C2 113.7(4) . . ?
C19 C1 C2 117.4(4) . . ?
C25 C2 C26 109.7(4) . . ?
C25 C2 C3 112.9(4) . . ?
C26 C2 C3 107.4(4) . . ?
C25 C2 C1 112.6(4) . . ?
C26 C2 C1 112.1(4) . . ?
C3 C2 C1 101.9(3) . . ?
C4 C3 C30 113.5(4) . . ?
C4 C3 C2 102.0(3) . . ?
C30 C3 C2 119.1(4) . . ?
N21 C4 C5 125.3(4) . . ?
N21 C4 C3 112.5(4) . . ?
C5 C4 C3 122.2(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 C35 122.1(4) . . ?
C4 C5 C35 116.8(4) . . ?
C5 C6 N22 123.8(4) . . ?
C5 C6 C7 126.8(4) . . ?
N22 C6 C7 109.3(3) . . ?
C6 C7 C37 110.9(4) . . ?
C6 C7 C36 116.3(4) . . ?
C37 C7 C36 108.4(4) . . ?
C6 C7 C8 101.0(3) . . ?
C37 C7 C8 108.8(4) . . ?
C36 C7 C8 111.2(4) . . ?
C9 C8 C41 108.3(4) . . ?
C9 C8 C7 101.4(3) . . ?
C41 C8 C7 117.3(4) . . ?
N22 C9 C10 125.1(4) . . ?
N22 C9 C8 110.8(3) . . ?
C10 C9 C8 124.1(4) . . ?
C11 C10 C9 127.2(4) . . ?
C11 C10 Cl 119.2(4) . . ?
C9 C10 Cl 113.1(3) . . ?
N23 C11 C10 122.1(4) . . ?
N23 C11 C12A 114.0(9) . . ?
C10 C11 C12A 122.4(9) . . ?
N23 C11 C12 109.0(4) . . ?
C10 C11 C12 128.0(5) . . ?
C12A C12 C46A 122.2(29) . . ?
C46A C12 C11 124.2(15) . . ?
C47 C12 C11 118.3(6) . . ?
C47 C12 C13 113.2(6) . . ?
C11 C12 C13 100.8(4) . . ?
C47 C12 C46 107.1(6) . . ?
C11 C12 C46 105.5(5) . . ?
C13 C12 C46 111.6(6) . . ?
C46A C12A C11 100.5(17) . . ?
C46A C12A C47A 110.8(20) . . ?
C11 C12A C47A 116.4(17) . . ?
C46A C12A C13 102.6(17) . . ?
C11 C12A C13 99.5(13) . . ?
C47A C12A C13 123.8(18) . . ?
C14 C13 C48 111.3(4) . . ?
C14 C13 C12 101.7(4) . . ?
C48 C13 C12 120.7(5) . . ?
C14 C13 C12A 106.0(9) . . ?
C48 C13 C12A 99.6(9) . . ?
C12 C13 C12A 22.2(7) . . ?
C15 C14 N23 128.7(4) . . ?
C15 C14 C13 122.5(4) . . ?
N23 C14 C13 108.8(3) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 C53 119.3(4) . . ?
C16 C15 C53 119.1(4) . . ?
N24 C16 C15 121.7(4) . . ?
N24 C16 C17 111.5(3) . . ?
C15 C16 C17 126.6(4) . . ?
C54 C17 C16 107.3(3) . . ?
C54 C17 C55 109.8(3) . . ?
C16 C17 C55 116.3(3) . . ?
C54 C17 C18 112.1(4) . . ?
C16 C17 C18 99.8(3) . . ?
C55 C17 C18 111.3(4) . . ?
C19 C18 C60 114.8(4) . . ?
C19 C18 C17 102.2(3) . . ?
C60 C18 C17 116.4(4) . . ?
N24 C19 C18 102.6(3) . . ?
N24 C19 C1 107.8(3) . . ?
C18 C19 C1 122.8(4) . . ?
C27 C26 C2 115.0(5) . . ?
O28 C27 N29 121.1(6) . . ?
O28 C27 C26 122.7(6) . . ?
N29 C27 C26 116.2(6) . . ?
C3 C30 C31 110.6(5) . . ?
C32 C31 C30 114.7(6) . . ?
O33 C32 N34 124.4(7) . . ?
O33 C32 C31 122.2(7) . . ?
N34 C32 C31 113.4(8) . . ?
C38 C37 C7 116.4(4) . . ?
O39 C38 N40 121.1(5) . . ?
O39 C38 C37 120.9(5) . . ?
N40 C38 C37 118.0(5) . . ?
C42 C41 C8 114.7(4) . . ?
C41 C42 C43 111.4(4) . . ?
O44 C43 N45 122.2(5) . . ?
O44 C43 C42 120.8(5) . . ?
N45 C43 C42 117.0(5) . . ?
C49 C48 C13 113.0(4) . . ?
C50 C49 C48 114.3(4) . . ?
O51 C50 N52 124.0(5) . . ?
O51 C50 C49 119.5(5) . . ?
N52 C50 C49 116.5(5) . . ?
C56 C55 C17 116.0(4) . . ?
C55 C56 C57 113.6(4) . . ?
O58 C57 N59 122.1(5) . . ?
O58 C57 C56 122.6(5) . . ?
N59 C57 C56 115.3(4) . . ?
C57 N59 C1P 125.3(4) . . ?
C61 C60 C18 114.6(4) . . ?
O62 C61 N63 124.7(5) . . ?
O62 C61 C60 120.2(5) . . ?
N63 C61 C60 114.9(5) . . ?
O1S C3S C2S 124.6(10) . . ?
O1S C3S C4S 119.9(9) . . ?
C2S C3S C4S 114.8(9) . . ?
O5S C7S C8S 115.1(20) . . ?
O5S C7S C6S 127.5(20) . . ?
C8S C7S C6S 114.9(17) . . ?
O3WC O1WC O2WC 97.0(27) . . ?
O6WC O2WC O1WC 97.1(52) . . ?
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
Co N21 1.886(3) . ?
Co N24 1.892(3) . ?
Co N22 1.912(3) . ?
Co N23 1.929(3) . ?
Co O0W 1.948(3) . ?
Co N3B 1.967(4) . ?
P O4 1.471(4) . ?
P O5 1.479(4) . ?
P O3 1.578(4) . ?
P O2 1.597(4) . ?
Cl C10 1.745(4) . ?
ClA O4A 1.346(10) . ?
ClA O1A 1.360(6) . ?
ClA O3A 1.362(7) . ?
ClA O2A 1.372(7) . ?
N21 C4 1.298(5) . ?
N21 C1 1.500(5) . ?
N22 C9 1.348(5) . ?
N22 C6 1.403(5) . ?
N23 C11 1.345(5) . ?
N23 C14 1.404(5) . ?
N24 C16 1.294(5) . ?
N24 C19 1.488(5) . ?
O2 C3R 1.438(5) . ?
O3 C2P 1.449(6) . ?
N1B C2B 1.352(5) . ?
N1B C8B 1.386(6) . ?
N1B C1R 1.459(6) . ?
C2B N3B 1.299(5) . ?
N3B C9B 1.407(5) . ?
C4B C5B 1.380(7) . ?
C4B C9B 1.388(6) . ?
C5B C6B 1.393(8) . ?
C5B C10B 1.514(7) . ?
C6B C7B 1.388(8) . ?
C6B C11B 1.511(9) . ?
C7B C8B 1.391(7) . ?
C8B C9B 1.400(6) . ?
C1P N59 1.440(7) . ?
C1P C2P 1.495(8) . ?
C2P C3P 1.500(9) . ?
C1R O6R 1.417(6) . ?
C1R C2R 1.532(6) . ?
C2R O7R 1.395(5) . ?
C2R C3R 1.519(6) . ?
C3R C4R 1.527(7) . ?
C4R O6R 1.465(6) . ?
C4R C5R 1.528(7) . ?
C5R O8R 1.420(7) . ?
C1 C20 1.522(6) . ?
C1 C19 1.542(6) . ?
C1 C2 1.584(6) . ?
C2 C25 1.534(6) . ?
C2 C26 1.542(7) . ?
C2 C3 1.582(6) . ?
C3 C4 1.513(5) . ?
C3 C30 1.536(7) . ?
C4 C5 1.442(6) . ?
C5 C6 1.361(6) . ?
C5 C35 1.508(6) . ?
C6 C7 1.523(6) . ?
C7 C37 1.545(7) . ?
C7 C36 1.545(6) . ?
C7 C8 1.563(6) . ?
C8 C9 1.500(6) . ?
C8 C41 1.530(7) . ?
C9 C10 1.384(6) . ?
C10 C11 1.383(6) . ?
C11 C12A 1.54(2) . ?
C11 C12 1.546(8) . ?
C12 C12A 0.60(2) . ?
C12 C47 1.530(9) . ?
C12 C13 1.549(8) . ?
C12 C46 1.572(11) . ?
C12A C46A 1.50(2) . ?
C12A C47A 1.57(2) . ?
C12A C13 1.58(2) . ?
C13 C14 1.526(6) . ?
C13 C48 1.530(7) . ?
C14 C15 1.351(6) . ?
C15 C16 1.450(6) . ?
C15 C53 1.512(6) . ?
C16 C17 1.546(6) . ?
C17 C54 1.537(6) . ?
C17 C55 1.553(6) . ?
C17 C18 1.564(6) . ?
C18 C19 1.513(6) . ?
C18 C60 1.530(6) . ?
C26 C27 1.522(7) . ?
C27 O28 1.204(7) . ?
C27 N29 1.308(7) . ?
C30 C31 1.546(7) . ?
C31 C32 1.505(9) . ?
C32 O33 1.220(10) . ?
C32 N34 1.360(9) . ?
C37 C38 1.506(7) . ?
C38 O39 1.231(6) . ?
C38 N40 1.300(6) . ?
C41 C42 1.510(6) . ?
C42 C43 1.526(8) . ?
C43 O44 1.225(6) . ?
C43 N45 1.314(6) . ?
C48 C49 1.524(6) . ?
C49 C50 1.505(7) . ?
C50 O51 1.239(6) . ?
C50 N52 1.301(6) . ?
C55 C56 1.508(7) . ?
C56 C57 1.513(7) . ?
C57 O58 1.205(6) . ?
C57 N59 1.344(6) . ?
C60 C61 1.528(7) . ?
C61 O62 1.232(6) . ?
C61 N63 1.312(7) . ?
O1S C3S 1.152(9) . ?
C2S C3S 1.488(12) . ?
C3S C4S 1.556(14) . ?
O5S C7S 1.19(2) . ?
C6S C7S 1.47(2) . ?
C7S C8S 1.30(2) . ?
O1WC O3WC 1.51(4) . ?
O1WC O2WC 1.66(5) . ?
O2WC O6WC 1.07(6) . ?
O8WC O9WC 1.48(2) . ?
