#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323394.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_4323394
loop_
_publ_author_name
'Kenneth L. Brown'
'Shifa Cheng'
'Jeffrey D. Zubkowski'
'Edward J. Valente'
_publ_section_title
;
 Side Chain Entropy and the Activation of Organocobalamins for
 Carbon-Cobalt Bond Homolysis: Synthesis, Characterization, and
 Thermolysis of the Neopentyl Derivative of a Unique Cobalamin Analog
 Lacking a c Side Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1772
_journal_page_last               1781
_journal_paper_doi               10.1021/ic961378u
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'Brown (Ohio University)'
_chemical_formula_sum            'C64 H127 Co N12 O31 P'
_chemical_formula_weight         1650.68
_chemical_name_common            'Cyanocobalamin 8-butanamide'
_chemical_name_systematic
; 
Cyanocobalamin 8-butanamide hydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.041(11)
_cell_length_b                   21.936(15)
_cell_length_c                   25.430(16)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     8948(10)
_computing_cell_refinement       'P3(Siemens Analytical X-ray Inc.)'
_computing_data_collection       'P3(Siemens Analytical X-ray Inc.)'
_computing_data_reduction        'XDISK (Siemens Anaytical X-ray Inc.)'
_computing_molecular_graphics    'XP (Siemens Analytical X-ray Inc.)'
_computing_publication_material  'SHELXL (Sheldrick, George)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'scintillation counter (PHA)'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.2130
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7310
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        7.2
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  1.0h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Prisms
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.270
_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   -0.02(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.713
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.737
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1083
_reflns_number_observed          2682
_reflns_number_total             6401
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961378u.cif
_cod_data_source_block           C64H127CoN12O31P
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0383P)^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^)+(0.0383P)^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        8948.2(103)
_cod_database_code               4323394
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.74561(9) 0.58081(6) 0.75062(6) 0.0348(3) Uani 1 d . .
C64 C 0.7620(7) 0.5962(5) 0.8214(5) 0.044(3) Uani 1 d . .
N65 N 0.7727(7) 0.6080(5) 0.8654(4) 0.079(4) Uani 1 d D .
P P 0.5011(3) 0.7641(2) 0.46478(14) 0.0571(10) Uani 1 d D .
O2P O 0.5291(5) 0.7311(4) 0.5181(3) 0.061(3) Uani 1 d . .
O3P O 0.4869(5) 0.8301(4) 0.4871(3) 0.053(2) Uani 1 d . .
O4P O 0.5723(6) 0.7670(4) 0.4284(3) 0.088(3) Uani 1 d D .
O5P O 0.4241(5) 0.7363(4) 0.4456(3) 0.072(3) Uani 1 d D .
O6R O 0.5118(5) 0.5891(4) 0.5843(3) 0.063(2) Uani 1 d . .
O7R O 0.6536(5) 0.6775(3) 0.5771(3) 0.055(2) Uani 1 d D .
H7RA H 0.6756(61) 0.7080(27) 0.5646(6) 0.066 Uiso 1 calc R .
O8R O 0.3937(9) 0.5801(6) 0.5047(5) 0.161(5) Uani 1 d D .
H8RA H 0.3828(131) 0.5964(25) 0.4765(10) 0.193 Uiso 1 calc R .
C1R C 0.5909(7) 0.5809(5) 0.5613(4) 0.047(3) Uani 1 d . .
H1RA H 0.5862(7) 0.5506(5) 0.5331(4) 0.057 Uiso 1 calc R .
C2R C 0.6168(7) 0.6434(5) 0.5367(4) 0.044(3) Uani 1 d D .
H2RB H 0.6541(7) 0.6384(5) 0.5065(4) 0.053 Uiso 1 calc R .
C3R C 0.5299(7) 0.6672(5) 0.5205(5) 0.050(4) Uani 1 d D .
H3RA H 0.5147(7) 0.6504(5) 0.4861(5) 0.060 Uiso 1 calc R .
C4R C 0.4720(7) 0.6429(5) 0.5616(5) 0.048(3) Uani 1 d D .
H4RA H 0.4673(7) 0.6737(5) 0.5894(5) 0.058 Uiso 1 calc R .
C5R C 0.3859(9) 0.6242(7) 0.5465(7) 0.105(6) Uani 1 d D .
H5RB H 0.3573(9) 0.6064(7) 0.5763(7) 0.126 Uiso 1 calc R .
H5RC H 0.3543(9) 0.6593(7) 0.5345(7) 0.126 Uiso 1 calc R .
N1B N 0.6488(6) 0.5589(4) 0.5998(4) 0.041(3) Uani 1 d . .
C2B C 0.6555(7) 0.5791(5) 0.6495(4) 0.038(3) Uani 1 d . .
H2BA H 0.6164(7) 0.6045(5) 0.6652(4) 0.046 Uiso 1 calc R .
N3B N 0.7228(5) 0.5595(4) 0.6738(3) 0.038(2) Uani 1 d . .
C4B C 0.8399(7) 0.4927(4) 0.6382(4) 0.042(3) Uani 1 d . .
H4BA H 0.8708(7) 0.4916(4) 0.6691(4) 0.051 Uiso 1 calc R .
C5B C 0.8684(7) 0.4617(5) 0.5925(5) 0.050(3) Uani 1 d . .
C6B C 0.8201(8) 0.4606(5) 0.5476(5) 0.053(4) Uani 1 d . .
C7B C 0.7469(9) 0.4912(5) 0.5457(4) 0.054(3) Uani 1 d . .
H7BA H 0.7143(9) 0.4904(5) 0.5155(4) 0.064 Uiso 1 calc R .
C8B C 0.7215(6) 0.5234(4) 0.5895(5) 0.038(3) Uani 1 d . .
C9B C 0.7665(6) 0.5239(4) 0.6361(4) 0.031(3) Uani 1 d . .
C10B C 0.9495(7) 0.4278(6) 0.5948(5) 0.074(4) Uani 1 d . .
H10A H 0.9746(7) 0.4336(6) 0.6287(5) 0.088 Uiso 1 calc R .
H10B H 0.9863(7) 0.4429(6) 0.5680(5) 0.088 Uiso 1 calc R .
H10C H 0.9395(7) 0.3851(6) 0.5891(5) 0.088 Uiso 1 calc R .
C11B C 0.8494(8) 0.4294(6) 0.5002(5) 0.082(5) Uani 1 d . .
H11A H 0.9017(8) 0.4098(6) 0.5074(5) 0.098 Uiso 1 calc R .
H11B H 0.8564(8) 0.4584(6) 0.4724(5) 0.098 Uiso 1 calc R .
H11C H 0.8092(8) 0.3993(6) 0.4898(5) 0.098 Uiso 1 calc R .
C1P C 0.4649(7) 0.8807(5) 0.5674(5) 0.060(4) Uani 1 d . .
H1PA H 0.4870(7) 0.9178(5) 0.5520(5) 0.072 Uiso 1 calc R .
H1PB H 0.4224(7) 0.8923(5) 0.5926(5) 0.072 Uiso 1 calc R .
C2P C 0.4247(8) 0.8422(6) 0.5240(5) 0.064(4) Uani 1 d . .
H2PB H 0.4048(8) 0.8037(6) 0.5390(5) 0.077 Uiso 1 calc R .
C3P C 0.3503(8) 0.8768(6) 0.4992(5) 0.078(4) Uani 1 d D .
H3PA H 0.3257(8) 0.8522(6) 0.4721(5) 0.093 Uiso 1 calc R .
H3PB H 0.3697(8) 0.9145(6) 0.4843(5) 0.093 Uiso 1 calc R .
H3PC H 0.3095(8) 0.8853(6) 0.5258(5) 0.093 Uiso 1 calc R .
C1 C 0.8660(6) 0.6695(5) 0.7146(4) 0.032(3) Uani 1 d . .
C2 C 0.9631(7) 0.6836(6) 0.7288(4) 0.044(3) Uani 1 d . .
C3 C 1.0002(7) 0.6166(4) 0.7241(4) 0.038(3) Uani 1 d . .
H3A H 1.0445(7) 0.6115(4) 0.7503(4) 0.046 Uiso 1 calc R .
C4 C 0.9258(6) 0.5796(5) 0.7405(4) 0.035(3) Uani 1 d . .
C5 C 0.9328(6) 0.5160(5) 0.7580(4) 0.045(3) Uani 1 d . .
C6 C 0.8659(7) 0.4791(5) 0.7661(5) 0.043(4) Uani 1 d . .
C7 C 0.8705(7) 0.4137(5) 0.7788(5) 0.058(3) Uani 1 d . .
H7A H 0.9039(7) 0.4070(5) 0.8101(5) 0.070 Uiso 1 calc R .
H7B H 0.8947(7) 0.3909(5) 0.7499(5) 0.070 Uiso 1 calc R .
C8 C 0.7771(7) 0.3939(5) 0.7884(5) 0.052(4) Uani 1 d . .
C9 C 0.7329(7) 0.4532(5) 0.7759(5) 0.050(3) Uani 1 d . .
C10 C 0.6469(8) 0.4582(5) 0.7813(5) 0.053(4) Uani 1 d . .
H10D H 0.6180(8) 0.4223(5) 0.7880(5) 0.064 Uiso 1 calc R .
C11 C 0.6008(7) 0.5098(5) 0.7778(4) 0.042(3) Uani 1 d . .
C12 C 0.5091(7) 0.5148(6) 0.7932(5) 0.060(4) Uani 1 d . .
C13 C 0.4827(6) 0.5754(5) 0.7686(4) 0.045(3) Uani 1 d . .
H13A H 0.4470(6) 0.5972(5) 0.7935(4) 0.054 Uiso 1 calc R .
C14 C 0.5644(6) 0.6083(5) 0.7646(4) 0.038(3) Uani 1 d . .
C15 C 0.5735(6) 0.6686(4) 0.7588(5) 0.035(3) Uani 1 d . .
C16 C 0.6535(6) 0.6968(4) 0.7495(5) 0.033(3) Uani 1 d . .
C17 C 0.6729(6) 0.7659(4) 0.7481(5) 0.037(3) Uani 1 d . .
C18 C 0.7647(6) 0.7658(4) 0.7252(4) 0.031(3) Uani 1 d . .
H18A H 0.7604(6) 0.7634(4) 0.6869(4) 0.037 Uiso 1 calc R .
C19 C 0.7975(5) 0.7037(4) 0.7450(5) 0.039(3) Uani 1 d . .
H19A H 0.8149(5) 0.7080(4) 0.7817(5) 0.047 Uiso 1 calc R .
C20 C 0.8507(6) 0.6717(4) 0.6548(4) 0.038(3) Uani 1 d . .
H20A H 0.8944(6) 0.6501(4) 0.6370(4) 0.046 Uiso 1 calc R .
H20B H 0.8501(6) 0.7134(4) 0.6433(4) 0.046 Uiso 1 calc R .
H20C H 0.7980(6) 0.6531(4) 0.6470(4) 0.046 Uiso 1 calc R .
N21 N 0.8544(5) 0.6051(3) 0.7338(3) 0.029(2) Uani 1 d . .
N22 N 0.7822(5) 0.5000(4) 0.7635(3) 0.044(3) Uani 1 d . .
N23 N 0.6302(5) 0.5649(4) 0.7642(3) 0.034(2) Uani 1 d . .
N24 N 0.7229(5) 0.6640(4) 0.7429(4) 0.040(2) Uani 1 d . .
C25 C 1.0047(7) 0.7301(5) 0.6954(4) 0.048(3) Uani 1 d . .
H25A H 1.0029(7) 0.7174(5) 0.6593(4) 0.057 Uiso 1 calc R .
H25B H 1.0617(7) 0.7346(5) 0.7062(4) 0.057 Uiso 1 calc R .
H25C H 0.9764(7) 0.7684(5) 0.6990(4) 0.057 Uiso 1 calc R .
C26 C 0.9657(7) 0.7039(5) 0.7877(4) 0.048(3) Uani 1 d D .
H26A H 0.9330(7) 0.7409(5) 0.7918(4) 0.058 Uiso 1 calc R .
H26B H 0.9401(7) 0.6725(5) 0.8092(4) 0.058 Uiso 1 calc R .
C27 C 1.0552(9) 0.7159(6) 0.8080(5) 0.056(4) Uani 1 d . .
O28 O 1.1187(6) 0.6921(4) 0.7934(4) 0.087(3) Uani 1 d . .
N29 N 1.0543(6) 0.7598(5) 0.8456(4) 0.082(4) Uani 1 d D .
H29A H 1.1002(6) 0.7715(5) 0.8598(4) 0.098 Uiso 1 calc R .
H29B H 1.0079(6) 0.7759(5) 0.8551(4) 0.098 Uiso 1 calc R .
C30 C 1.0339(7) 0.5968(5) 0.6695(5) 0.058(4) Uani 1 d . .
H30A H 1.0168(7) 0.5551(5) 0.6630(5) 0.069 Uiso 1 calc R .
H30B H 1.0080(7) 0.6221(5) 0.6428(5) 0.069 Uiso 1 calc R .
C31 C 1.1271(7) 0.6008(7) 0.6632(5) 0.084(5) Uani 1 d . .
H31A H 1.1543(7) 0.5796(7) 0.6919(5) 0.100 Uiso 1 calc R .
H31B H 1.1445(7) 0.6431(7) 0.6641(5) 0.100 Uiso 1 calc R .
C32 C 1.1533(9) 0.5714(8) 0.6095(6) 0.069(4) Uani 1 d D .
O33 O 1.1752(8) 0.5201(5) 0.6058(5) 0.138(5) Uani 1 d D .
N34 N 1.1468(8) 0.6081(6) 0.5713(5) 0.111(5) Uani 1 d . .
H34A H 1.1586(8) 0.5961(6) 0.5399(5) 0.134 Uiso 1 calc R .
H34B H 1.1305(8) 0.6449(6) 0.5766(5) 0.134 Uiso 1 calc R .
C35 C 1.0209(6) 0.4882(5) 0.7641(5) 0.057(4) Uani 1 d . .
H35A H 1.0621(6) 0.5189(5) 0.7573(5) 0.069 Uiso 0.73(10) calc PR .
H35B H 1.0276(6) 0.4553(5) 0.7395(5) 0.069 Uiso 0.73(10) calc PR .
H35C H 1.0277(6) 0.4730(5) 0.7992(5) 0.069 Uiso 0.73(10) calc PR .
H35D H 1.0162(6) 0.4459(5) 0.7734(5) 0.069 Uiso 0.27(10) calc PR .
H35E H 1.0506(6) 0.5095(5) 0.7912(5) 0.069 Uiso 0.27(10) calc PR .
H35F H 1.0506(6) 0.4918(5) 0.7314(5) 0.069 Uiso 0.27(10) calc PR .
C36 C 0.7641(8) 0.3739(5) 0.8441(5) 0.083(4) Uani 1 d D .
H36A H 0.7932(8) 0.3363(5) 0.8501(5) 0.099 Uiso 1 calc R .
H36B H 0.7057(8) 0.3681(5) 0.8505(5) 0.099 Uiso 1 calc R .
H36C H 0.7851(8) 0.4046(5) 0.8676(5) 0.099 Uiso 1 calc R .
C37 C 0.7485(9) 0.3423(4) 0.7521(6) 0.069(3) Uani 1 d . .
H37A H 0.7829(9) 0.3070(4) 0.7595(6) 0.083 Uiso 1 calc R .
H37B H 0.6918(9) 0.3318(4) 0.7618(6) 0.083 Uiso 1 calc R .
C38 C 0.7504(10) 0.3529(5) 0.6952(5) 0.075(4) Uani 1 d . .
H38A H 0.8071(10) 0.3620(5) 0.6847(5) 0.090 Uiso 1 calc R .
H38B H 0.7163(10) 0.3882(5) 0.6872(5) 0.090 Uiso 1 calc R .
C39 C 0.7187(9) 0.2982(7) 0.6631(6) 0.090(5) Uani 1 d . .
H39A H 0.7447(9) 0.2612(7) 0.6761(6) 0.108 Uiso 1 calc R .
H39B H 0.6590(9) 0.2942(7) 0.6679(6) 0.108 Uiso 1 calc R .
C40 C 0.7373(10) 0.3046(7) 0.6053(7) 0.078(5) Uani 1 d . .
O41 O 0.8098(7) 0.2993(6) 0.5885(4) 0.111(4) Uani 1 d . .
N42 N 0.6731(10) 0.3138(7) 0.5723(6) 0.150(6) Uani 1 d . .
H42A H 0.6818(10) 0.3160(7) 0.5390(6) 0.179 Uiso 1 calc R .
H42B H 0.6233(10) 0.3174(7) 0.5845(6) 0.179 Uiso 1 calc R .
C46 C 0.5082(9) 0.5233(6) 0.8535(6) 0.123(7) Uani 1 d . .
H46A H 0.4516(9) 0.5267(6) 0.8655(6) 0.148 Uiso 1 calc R .
H46B H 0.5382(9) 0.5596(6) 0.8626(6) 0.148 Uiso 1 calc R .
H46C H 0.5341(9) 0.4888(6) 0.8700(6) 0.148 Uiso 1 calc R .
C47 C 0.4560(8) 0.4585(5) 0.7813(7) 0.122(8) Uani 1 d . .
H47A H 0.3996(8) 0.4658(5) 0.7922(7) 0.146 Uiso 1 calc R .
H47B H 0.4780(8) 0.4241(5) 0.8000(7) 0.146 Uiso 1 calc R .
H47C H 0.4572(8) 0.4504(5) 0.7442(7) 0.146 Uiso 1 calc R .
C48 C 0.4398(6) 0.5740(5) 0.7159(4) 0.053(3) Uani 1 d . .
H48A H 0.4714(6) 0.5464(5) 0.6937(4) 0.064 Uiso 1 calc R .
H48B H 0.4455(6) 0.6143(5) 0.7007(4) 0.064 Uiso 1 calc R .
C49 C 0.3493(7) 0.5562(5) 0.7109(5) 0.069(4) Uani 1 d . .
H49A H 0.3446(7) 0.5123(5) 0.7145(5) 0.083 Uiso 1 calc R .
H49B H 0.3298(7) 0.5671(5) 0.6760(5) 0.083 Uiso 1 calc R .
C50 C 0.2937(7) 0.5864(7) 0.7514(7) 0.064(4) Uani 1 d . .
O51 O 0.2612(7) 0.5536(4) 0.7829(4) 0.090(3) Uani 1 d . .
N52 N 0.2806(5) 0.6461(4) 0.7480(5) 0.068(3) Uani 1 d D .
H52A H 0.2467(5) 0.6636(4) 0.7693(5) 0.081 Uiso 1 calc R .
H52B H 0.3060(5) 0.6672(4) 0.7244(5) 0.081 Uiso 1 calc R .
C53 C 0.4958(6) 0.7080(4) 0.7644(4) 0.044(3) Uani 1 d . .
H53A H 0.5104(6) 0.7500(4) 0.7594(4) 0.052 Uiso 1 calc R .
H53B H 0.4726(6) 0.7026(4) 0.7989(4) 0.052 Uiso 1 calc R .
H53C H 0.4555(6) 0.6961(4) 0.7385(4) 0.052 Uiso 1 calc R .
C54 C 0.6740(7) 0.7870(5) 0.8055(4) 0.043(3) Uani 1 d . .
H54A H 0.7118(7) 0.7619(5) 0.8253(4) 0.052 Uiso 1 calc R .
H54B H 0.6189(7) 0.7835(5) 0.8201(4) 0.052 Uiso 1 calc R .
H54C H 0.6918(7) 0.8287(5) 0.8072(4) 0.052 Uiso 1 calc R .
C55 C 0.6136(7) 0.8048(4) 0.7158(4) 0.037(3) Uani 1 d . .
H55A H 0.6372(7) 0.8454(4) 0.7133(4) 0.045 Uiso 1 calc R .
H55B H 0.5618(7) 0.8083(4) 0.7353(4) 0.045 Uiso 1 calc R .
C56 C 0.5923(7) 0.7836(5) 0.6602(4) 0.051(3) Uani 1 d . .
H56A H 0.6405(7) 0.7896(5) 0.6378(4) 0.061 Uiso 1 calc R .
H56B H 0.5803(7) 0.7402(5) 0.6610(4) 0.061 Uiso 1 calc R .
C57 C 0.5179(8) 0.8169(6) 0.6362(5) 0.050(3) Uani 1 d . .
O58 O 0.4506(6) 0.8131(4) 0.6584(4) 0.080(3) Uani 1 d D .
N59 N 0.5302(7) 0.8498(5) 0.5942(4) 0.063(3) Uani 1 d D .
H59A H 0.5801(7) 0.8529(5) 0.5821(4) 0.076 Uiso 1 calc R .
C60 C 0.8176(6) 0.8205(5) 0.7381(5) 0.061(4) Uani 1 d D .
H60A H 0.8748(6) 0.8117(5) 0.7285(5) 0.073 Uiso 1 calc R .
H60B H 0.8162(6) 0.8269(5) 0.7759(5) 0.073 Uiso 1 calc R .
C61 C 0.7913(8) 0.8790(7) 0.7112(6) 0.058(4) Uani 1 d D .
O62 O 0.7815(6) 0.8802(4) 0.6636(4) 0.088(3) Uani 1 d D .
N63 N 0.7813(5) 0.9269(4) 0.7403(5) 0.076(4) Uani 1 d D .
H63A H 0.7673(5) 0.9610(4) 0.7263(5) 0.091 Uiso 1 calc R .
H63B H 0.7886(5) 0.9245(4) 0.7738(5) 0.091 Uiso 1 calc R .
O10W O 0.9225(29) 0.3191(21) 0.4114(17) 0.274(20) Uiso 0.50 d P .
O11W O 0.7558(46) 0.8504(27) 1.0196(24) 0.406(28) Uiso 0.50 d P .
O12W O -0.0667(16) 0.5056(13) 0.9163(11) 0.375(13) Uiso 1 d . .
O13W O 0.9415(18) 0.5573(14) 0.9776(13) 0.423(16) Uiso 1 d . .
O14W O 0.4879(24) 0.4191(17) 0.4123(13) 0.422(17) Uiso 1 d . .
O15W O 0.9564(24) 0.2500(19) 0.4889(17) 0.486(21) Uiso 1 d . .
O16W O 0.5876(24) 0.9312(18) 0.9327(16) 0.489(22) Uiso 1 d . .
O17W O 0.5375(33) 0.7266(22) 0.9272(22) 0.554(34) Uiso 1 d . .
O18W O 0.2032(32) 0.3552(24) 0.3925(21) 0.691(35) Uiso 1 d . .
O19W O 0.3595(51) 0.6137(36) 0.9638(32) 0.734(55) Uiso 1 d . .
O20W O 0.4047(43) 0.6543(35) 0.9810(28) 0.736(57) Uiso 1 d . .
O21W O 0.8126(48) 0.2278(34) 0.4650(28) 0.941(51) Uiso 1 d D .
O22W O 0.1020(54) 0.5882(39) 0.9085(28) 0.935(66) Uiso 1 d . .
O23W O 0.2284(66) 0.5495(34) 0.9124(30) 1.093(71) Uiso 1 d D .
O24W O 0.4385(48) 0.7674(39) 1.0635(36) 1.248(84) Uiso 1 d D .
O25W O 0.3150(57) 0.6102(36) 1.0836(29) 1.339(89) Uiso 1 d D .
C1A C 0.4684(18) 0.9334(12) 0.8800(15) 0.267(17) Uani 1 d DU 1
C2A C 0.5369(30) 0.8883(21) 0.8829(13) 1.028(120) Uani 1 d DU 1
C3A C 0.6092(14) 0.9202(10) 0.8655(11) 0.200(11) Uani 1 d DU 1
O4A O 0.5098(15) 0.8384(17) 0.8976(10) 0.792(51) Uani 1 d DU 1
O1W O 0.2462(6) 0.2720(3) 0.9589(3) 0.086(3) Uani 1 d DU .
O2W O 0.3295(6) 0.7159(4) 0.6552(4) 0.098(3) Uani 1 d DU .
O3W O 0.7339(6) 0.7422(4) 0.4327(4) 0.108(3) Uani 1 d DU .
O4W O 0.2948(6) 0.3909(5) 0.9363(4) 0.122(4) Uani 1 d DU .
O5W O 0.0746(8) 0.3737(5) 0.8960(5) 0.161(5) Uani 1 d U .
O6W O 0.6909(10) 1.0835(6) 0.3511(5) 0.186(6) Uani 1 d DU .
O7W O 0.8838(7) 0.8021(6) 0.8891(6) 0.169(5) Uani 1 d DU .
O8W O 0.2397(15) 0.5069(8) 0.4971(7) 0.267(8) Uani 1 d DU .
O9W O 0.8193(14) 0.6962(12) 0.9408(8) 0.338(13) Uani 1 d DU .
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'
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
C64 Co N24 87.2(4) . . ?
C64 Co N21 92.2(4) . . ?
N24 Co N21 83.1(3) . . ?
C64 Co N22 87.6(4) . . ?
N24 Co N22 172.0(4) . . ?
N21 Co N22 91.0(3) . . ?
C64 Co N23 89.7(4) . . ?
N24 Co N23 90.5(3) . . ?
N21 Co N23 173.2(3) . . ?
N22 Co N23 95.6(3) . . ?
C64 Co N3B 176.4(4) . . ?
N24 Co N3B 95.1(4) . . ?
N21 Co N3B 90.8(3) . . ?
N22 Co N3B 90.4(3) . . ?
N23 Co N3B 87.6(3) . . ?
N65 C64 Co 177.6(11) . . ?
O5P P O4P 117.7(5) . . ?
O5P P O3P 112.4(5) . . ?
O4P P O3P 107.4(5) . . ?
O5P P O2P 109.4(5) . . ?
O4P P O2P 109.6(5) . . ?
O3P P O2P 98.7(4) . . ?
C3R O2P P 119.4(7) . . ?
C2P O3P P 121.4(8) . . ?
C1R O6R C4R 109.5(9) . . ?
O6R C1R N1B 110.1(9) . . ?
O6R C1R C2R 107.0(9) . . ?
N1B C1R C2R 113.4(9) . . ?
O7R C2R C3R 113.3(10) . . ?
O7R C2R C1R 106.7(8) . . ?
C3R C2R C1R 99.4(9) . . ?
O2P C3R C4R 112.4(10) . . ?
O2P C3R C2R 110.9(10) . . ?
C4R C3R C2R 104.7(9) . . ?
O6R C4R C5R 106.6(11) . . ?
O6R C4R C3R 107.0(9) . . ?
C5R C4R C3R 119.5(11) . . ?
O8R C5R C4R 107.1(13) . . ?
C2B N1B C8B 106.7(9) . . ?
C2B N1B C1R 125.7(10) . . ?
C8B N1B C1R 126.0(9) . . ?
N3B C2B N1B 113.6(10) . . ?
C2B N3B C9B 105.6(9) . . ?
C2B N3B Co 121.4(7) . . ?
C9B N3B Co 133.0(7) . . ?
C9B C4B C5B 119.1(11) . . ?
C6B C5B C4B 120.2(10) . . ?
C6B C5B C10B 120.7(11) . . ?
C4B C5B C10B 119.0(11) . . ?
C7B C6B C5B 120.6(11) . . ?
C7B C6B C11B 118.7(11) . . ?
C5B C6B C11B 120.6(12) . . ?
C6B C7B C8B 118.7(11) . . ?
C7B C8B C9B 122.6(10) . . ?
C7B C8B N1B 132.0(11) . . ?
C9B C8B N1B 105.3(10) . . ?
C4B C9B C8B 118.5(10) . . ?
C4B C9B N3B 132.5(10) . . ?
C8B C9B N3B 108.9(9) . . ?
N59 C1P C2P 113.0(10) . . ?
O3P C2P C1P 106.7(10) . . ?
O3P C2P C3P 111.7(10) . . ?
C1P C2P C3P 110.3(11) . . ?
N21 C1 C19 101.9(8) . . ?
N21 C1 C20 109.3(8) . . ?
C19 C1 C20 111.5(8) . . ?
N21 C1 C2 102.9(8) . . ?
C19 C1 C2 118.7(9) . . ?
C20 C1 C2 111.5(8) . . ?
C25 C2 C26 109.8(10) . . ?
C25 C2 C3 115.1(9) . . ?
C26 C2 C3 109.0(9) . . ?
C25 C2 C1 115.6(9) . . ?
C26 C2 C1 107.0(9) . . ?
C3 C2 C1 99.6(9) . . ?
C4 C3 C30 112.0(9) . . ?
C4 C3 C2 100.4(8) . . ?
C30 C3 C2 117.1(9) . . ?
N21 C4 C5 121.5(9) . . ?
N21 C4 C3 115.7(9) . . ?
C5 C4 C3 122.5(9) . . ?
C6 C5 C4 123.4(9) . . ?
C6 C5 C35 118.1(10) . . ?
C4 C5 C35 118.3(10) . . ?
C5 C6 N22 123.1(10) . . ?
C5 C6 C7 125.0(10) . . ?
N22 C6 C7 111.9(10) . . ?
C6 C7 C8 104.7(9) . . ?
C36 C8 C9 112.7(10) . . ?
C36 C8 C37 108.2(10) . . ?
C9 C8 C37 111.6(10) . . ?
C36 C8 C7 111.0(11) . . ?
C9 C8 C7 100.1(9) . . ?
C37 C8 C7 113.2(10) . . ?
N22 C9 C10 123.3(10) . . ?
N22 C9 C8 115.7(10) . . ?
C10 C9 C8 120.8(11) . . ?
C11 C10 C9 127.0(12) . . ?
N23 C11 C10 125.3(11) . . ?
N23 C11 C12 109.8(10) . . ?
C10 C11 C12 124.8(11) . . ?
C11 C12 C13 103.0(10) . . ?
C11 C12 C47 115.3(11) . . ?
C13 C12 C47 117.8(11) . . ?
C11 C12 C46 105.8(11) . . ?
C13 C12 C46 107.4(11) . . ?
C47 C12 C46 106.7(12) . . ?
C14 C13 C48 110.5(9) . . ?
C14 C13 C12 101.7(9) . . ?
C48 C13 C12 118.2(10) . . ?
C15 C14 N23 125.4(10) . . ?
C15 C14 C13 125.2(10) . . ?
N23 C14 C13 109.2(8) . . ?
C14 C15 C16 122.6(9) . . ?
C14 C15 C53 117.4(9) . . ?
C16 C15 C53 120.0(8) . . ?
N24 C16 C15 122.0(8) . . ?
N24 C16 C17 110.9(8) . . ?
C15 C16 C17 127.0(9) . . ?
C55 C17 C54 110.7(8) . . ?
C55 C17 C16 115.8(9) . . ?
C54 C17 C16 106.0(9) . . ?
C55 C17 C18 112.7(9) . . ?
C54 C17 C18 109.9(8) . . ?
C16 C17 C18 101.2(7) . . ?
C60 C18 C19 116.2(8) . . ?
C60 C18 C17 116.3(8) . . ?
C19 C18 C17 101.5(7) . . ?
N24 C19 C1 105.9(8) . . ?
N24 C19 C18 103.4(8) . . ?
C1 C19 C18 120.6(9) . . ?
C4 N21 C1 110.0(8) . . ?
C4 N21 Co 132.4(7) . . ?
C1 N21 Co 117.1(6) . . ?
C9 N22 C6 107.4(9) . . ?
C9 N22 Co 125.3(7) . . ?
C6 N22 Co 127.1(8) . . ?
C11 N23 C14 109.9(9) . . ?
C11 N23 Co 123.3(7) . . ?
C14 N23 Co 126.7(6) . . ?
C16 N24 C19 110.6(7) . . ?
C16 N24 Co 132.4(7) . . ?
C19 N24 Co 114.3(6) . . ?
C27 C26 C2 113.0(10) . . ?
O28 C27 N29 122.3(13) . . ?
O28 C27 C26 127.5(12) . . ?
N29 C27 C26 110.1(12) . . ?
C31 C30 C3 115.1(10) . . ?
C30 C31 C32 109.6(11) . . ?
O33 C32 N34 124.6(16) . . ?
O33 C32 C31 122.8(15) . . ?
N34 C32 C31 112.6(14) . . ?
C38 C37 C8 118.2(10) . . ?
C37 C38 C39 113.3(11) . . ?
C40 C39 C38 112.3(12) . . ?
O41 C40 N42 121.0(17) . . ?
O41 C40 C39 120.8(14) . . ?
N42 C40 C39 118.1(16) . . ?
C13 C48 C49 121.3(10) . . ?
C48 C49 C50 113.4(10) . . ?
O51 C50 N52 124.6(15) . . ?
O51 C50 C49 116.6(13) . . ?
N52 C50 C49 118.6(14) . . ?
C17 C55 C56 118.0(8) . . ?
C57 C56 C55 113.6(9) . . ?
O58 C57 N59 123.4(13) . . ?
O58 C57 C56 118.2(12) . . ?
N59 C57 C56 118.3(12) . . ?
C57 N59 C1P 123.1(11) . . ?
C18 C60 C61 114.8(10) . . ?
O62 C61 N63 122.3(14) . . ?
O62 C61 C60 120.2(14) . . ?
N63 C61 C60 117.5(13) . . ?
C3A O16W C2A 47.6(17) . . ?
O10W O17W O15W 121.5(54) 2_665 2_665 ?
O4A C2A C3A 144.7(46) . . ?
O4A C2A C1A 110.2(37) . . ?
C3A C2A C1A 105.1(32) . . ?
O4A C2A O16W 114.5(30) . . ?
C3A C2A O16W 65.7(22) . . ?
C1A C2A O16W 91.2(29) . . ?
C2A C3A O16W 66.8(20) . . ?
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 C64 1.849(13) . ?
Co N24 1.872(8) . ?
Co N21 1.875(8) . ?
Co N22 1.895(9) . ?
Co N23 1.916(8) . ?
Co N3B 2.042(9) . ?
C64 N65 1.162(12) . ?
P O5P 1.462(8) . ?
P O4P 1.471(9) . ?
P O3P 1.573(9) . ?
P O2P 1.601(8) . ?
O2P C3R 1.404(12) . ?
O3P C2P 1.396(13) . ?
O6R C1R 1.409(11) . ?
O6R C4R 1.460(12) . ?
O7R C2R 1.400(11) . ?
O8R C5R 1.44(2) . ?
C1R N1B 1.433(12) . ?
C1R C2R 1.565(14) . ?
C2R C3R 1.545(14) . ?
C3R C4R 1.497(14) . ?
C4R C5R 1.49(2) . ?
N1B C2B 1.344(11) . ?
N1B C8B 1.426(12) . ?
C2B N3B 1.315(11) . ?
N3B C9B 1.420(11) . ?
C4B C9B 1.363(13) . ?
C4B C5B 1.423(14) . ?
C5B C6B 1.379(14) . ?
C5B C10B 1.499(14) . ?
C6B C7B 1.35(2) . ?
C6B C11B 1.464(14) . ?
C7B C8B 1.380(13) . ?
C8B C9B 1.389(13) . ?
C1P N59 1.422(13) . ?
C1P C2P 1.533(15) . ?
C2P C3P 1.548(14) . ?
C1 N21 1.506(11) . ?
C1 C19 1.539(13) . ?
C1 C20 1.539(12) . ?
C1 C2 1.628(13) . ?
C2 C25 1.487(13) . ?
C2 C26 1.565(14) . ?
C2 C3 1.590(14) . ?
C3 C4 1.503(13) . ?
C3 C30 1.552(13) . ?
C4 N21 1.286(11) . ?
C4 C5 1.469(14) . ?
C5 C6 1.360(14) . ?
C5 C35 1.547(13) . ?
C6 N22 1.422(12) . ?
C6 C7 1.471(14) . ?
C7 C8 1.579(14) . ?
C8 C36 1.498(14) . ?
C8 C9 1.514(14) . ?
C8 C37 1.530(15) . ?
C9 N22 1.334(12) . ?
C9 C10 1.39(2) . ?
C10 C11 1.355(14) . ?
C11 N23 1.343(12) . ?
C11 C12 1.526(15) . ?
C12 C13 1.530(14) . ?
C12 C47 1.53(2) . ?
C12 C46 1.55(2) . ?
C13 C14 1.499(13) . ?
C13 C48 1.506(14) . ?
C14 C15 1.340(13) . ?
C14 N23 1.420(12) . ?
C15 C16 1.444(13) . ?
C15 C53 1.523(12) . ?
C16 N24 1.335(11) . ?
C16 C17 1.547(12) . ?
C17 C55 1.519(12) . ?
C17 C54 1.532(13) . ?
C17 C18 1.583(13) . ?
C18 C60 1.506(12) . ?
C18 C19 1.544(12) . ?
C19 N24 1.480(11) . ?
C26 C27 1.548(15) . ?
C27 O28 1.204(14) . ?
C27 N29 1.357(14) . ?
C30 C31 1.506(14) . ?
C31 C32 1.57(2) . ?
C32 O33 1.18(2) . ?
C32 N34 1.27(2) . ?
C37 C38 1.466(15) . ?
C38 C39 1.54(2) . ?
C39 C40 1.51(2) . ?
C40 O41 1.24(2) . ?
C40 N42 1.34(2) . ?
C48 C49 1.509(14) . ?
C49 C50 1.51(2) . ?
C50 O51 1.197(14) . ?
C50 N52 1.329(14) . ?
C55 C56 1.527(12) . ?
C56 C57 1.527(14) . ?
C57 O58 1.222(13) . ?
C57 N59 1.304(13) . ?
C60 C61 1.51(2) . ?
C61 O62 1.222(14) . ?
C61 N63 1.295(15) . ?
O10W O17W 1.25(6) 2_664 ?
O14W O22W 1.45(8) 2_564 ?
O15W O17W 1.66(6) 2_664 ?
O16W C3A 1.76(4) . ?
O16W C2A 1.77(5) . ?
O17W O10W 1.25(6) 2_665 ?
O17W O15W 1.66(6) 2_665 ?
O19W O20W 1.23(10) . ?
O22W O14W 1.45(8) 2_565 ?
C1A C2A 1.48(5) . ?
C2A O4A 1.23(4) . ?
C2A C3A 1.42(4) . ?
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 Co C64 N65 -20.4(291) . . . . ?
N21 Co C64 N65 62.6(291) . . . . ?
N22 Co C64 N65 153.5(291) . . . . ?
N23 Co C64 N65 -110.9(291) . . . . ?
N3B Co C64 N65 -150.6(248) . . . . ?
O5P P O2P C3R 47.3(10) . . . . ?
O4P P O2P C3R -83.0(10) . . . . ?
O3P P O2P C3R 164.9(9) . . . . ?
O5P P O3P C2P 50.7(9) . . . . ?
O4P P O3P C2P -178.4(8) . . . . ?
O2P P O3P C2P -64.6(9) . . . . ?
C4R O6R C1R N1B 143.4(9) . . . . ?
C4R O6R C1R C2R 19.7(11) . . . . ?
O6R C1R C2R O7R 85.2(11) . . . . ?
N1B C1R C2R O7R -36.5(12) . . . . ?
O6R C1R C2R C3R -32.7(10) . . . . ?
N1B C1R C2R C3R -154.3(10) . . . . ?
P O2P C3R C4R -119.0(9) . . . . ?
P O2P C3R C2R 124.1(8) . . . . ?
O7R C2R C3R O2P 41.9(13) . . . . ?
C1R C2R C3R O2P 154.7(10) . . . . ?
O7R C2R C3R C4R -79.6(11) . . . . ?
C1R C2R C3R C4R 33.2(11) . . . . ?
C1R O6R C4R C5R 131.3(11) . . . . ?
C1R O6R C4R C3R 2.5(12) . . . . ?
O2P C3R C4R O6R -144.2(9) . . . . ?
C2R C3R C4R O6R -23.7(12) . . . . ?
O2P C3R C4R C5R 94.8(13) . . . . ?
C2R C3R C4R C5R -144.7(11) . . . . ?
O6R C4R C5R O8R -65.9(14) . . . . ?
C3R C4R C5R O8R 55.2(17) . . . . ?
O6R C1R N1B C2B -42.7(15) . . . . ?
C2R C1R N1B C2B 77.1(13) . . . . ?
O6R C1R N1B C8B 153.7(9) . . . . ?
C2R C1R N1B C8B -86.4(12) . . . . ?
C8B N1B C2B N3B -2.2(12) . . . . ?
C1R N1B C2B N3B -168.4(9) . . . . ?
N1B C2B N3B C9B 1.7(12) . . . . ?
N1B C2B N3B Co -177.6(6) . . . . ?
C64 Co N3B C2B 82.5(72) . . . . ?
N24 Co N3B C2B -47.5(8) . . . . ?
N21 Co N3B C2B -130.7(8) . . . . ?
N22 Co N3B C2B 138.3(8) . . . . ?
N23 Co N3B C2B 42.7(8) . . . . ?
C64 Co N3B C9B -96.5(71) . . . . ?
N24 Co N3B C9B 133.4(8) . . . . ?
N21 Co N3B C9B 50.3(9) . . . . ?
N22 Co N3B C9B -40.7(9) . . . . ?
N23 Co N3B C9B -136.3(9) . . . . ?
C9B C4B C5B C6B -3.6(17) . . . . ?
C9B C4B C5B C10B 179.6(10) . . . . ?
C4B C5B C6B C7B 3.0(18) . . . . ?
C10B C5B C6B C7B 179.8(11) . . . . ?
C4B C5B C6B C11B 179.5(11) . . . . ?
C10B C5B C6B C11B -3.8(19) . . . . ?
C5B C6B C7B C8B 0.0(18) . . . . ?
C11B C6B C7B C8B -176.5(11) . . . . ?
C6B C7B C8B C9B -2.6(16) . . . . ?
C6B C7B C8B N1B -179.1(11) . . . . ?
C2B N1B C8B C7B 178.7(11) . . . . ?
C1R N1B C8B C7B -15.2(17) . . . . ?
C2B N1B C8B C9B 1.7(11) . . . . ?
C1R N1B C8B C9B 167.8(9) . . . . ?
C5B C4B C9B C8B 1.1(15) . . . . ?
C5B C4B C9B N3B -178.8(10) . . . . ?
C7B C8B C9B C4B 1.9(15) . . . . ?
N1B C8B C9B C4B 179.3(9) . . . . ?
C7B C8B C9B N3B -178.1(9) . . . . ?
N1B C8B C9B N3B -0.7(11) . . . . ?
C2B N3B C9B C4B 179.4(11) . . . . ?
Co N3B C9B C4B -1.4(16) . . . . ?
C2B N3B C9B C8B -0.5(11) . . . . ?
Co N3B C9B C8B 178.7(7) . . . . ?
P O3P C2P C1P 132.9(8) . . . . ?
P O3P C2P C3P -106.4(10) . . . . ?
N59 C1P C2P O3P -62.4(13) . . . . ?
N59 C1P C2P C3P 176.0(10) . . . . ?
N21 C1 C2 C25 153.8(9) . . . . ?
C19 C1 C2 C25 -94.8(12) . . . . ?
C20 C1 C2 C25 36.8(13) . . . . ?
N21 C1 C2 C26 -83.5(10) . . . . ?
C19 C1 C2 C26 27.9(13) . . . . ?
C20 C1 C2 C26 159.5(9) . . . . ?
N21 C1 C2 C3 29.9(9) . . . . ?
C19 C1 C2 C3 141.3(9) . . . . ?
C20 C1 C2 C3 -87.1(10) . . . . ?
C25 C2 C3 C4 -155.4(9) . . . . ?
C26 C2 C3 C4 80.7(10) . . . . ?
C1 C2 C3 C4 -31.1(9) . . . . ?
C25 C2 C3 C30 -33.9(14) . . . . ?
C26 C2 C3 C30 -157.8(10) . . . . ?
C1 C2 C3 C30 90.4(10) . . . . ?
C30 C3 C4 N21 -100.4(11) . . . . ?
C2 C3 C4 N21 24.6(11) . . . . ?
C30 C3 C4 C5 73.6(13) . . . . ?
C2 C3 C4 C5 -161.4(10) . . . . ?
N21 C4 C5 C6 2.9(18) . . . . ?
C3 C4 C5 C6 -170.7(11) . . . . ?
N21 C4 C5 C35 178.8(10) . . . . ?
C3 C4 C5 C35 5.2(16) . . . . ?
C4 C5 C6 N22 -6.4(19) . . . . ?
C35 C5 C6 N22 177.7(10) . . . . ?
C4 C5 C6 C7 174.0(11) . . . . ?
C35 C5 C6 C7 -2.0(19) . . . . ?
C5 C6 C7 C8 175.9(12) . . . . ?
N22 C6 C7 C8 -3.8(13) . . . . ?
C6 C7 C8 C36 -115.9(11) . . . . ?
C6 C7 C8 C9 3.3(12) . . . . ?
C6 C7 C8 C37 122.2(10) . . . . ?
C36 C8 C9 N22 116.0(12) . . . . ?
C37 C8 C9 N22 -122.1(11) . . . . ?
C7 C8 C9 N22 -2.0(14) . . . . ?
C36 C8 C9 C10 -59.3(16) . . . . ?
C37 C8 C9 C10 62.7(16) . . . . ?
C7 C8 C9 C10 -177.2(11) . . . . ?
N22 C9 C10 C11 -3.6(21) . . . . ?
C8 C9 C10 C11 171.2(12) . . . . ?
C9 C10 C11 N23 5.7(21) . . . . ?
C9 C10 C11 C12 -169.0(12) . . . . ?
N23 C11 C12 C13 18.9(13) . . . . ?
C10 C11 C12 C13 -165.7(11) . . . . ?
N23 C11 C12 C47 148.6(11) . . . . ?
C10 C11 C12 C47 -36.0(19) . . . . ?
N23 C11 C12 C46 -93.7(12) . . . . ?
C10 C11 C12 C46 81.7(15) . . . . ?
C11 C12 C13 C14 -24.1(12) . . . . ?
C47 C12 C13 C14 -152.2(11) . . . . ?
C46 C12 C13 C14 87.3(11) . . . . ?
C11 C12 C13 C48 97.0(11) . . . . ?
C47 C12 C13 C48 -31.1(15) . . . . ?
C46 C12 C13 C48 -151.6(10) . . . . ?
C48 C13 C14 C15 72.5(15) . . . . ?
C12 C13 C14 C15 -161.2(12) . . . . ?
C48 C13 C14 N23 -103.3(10) . . . . ?
C12 C13 C14 N23 23.0(12) . . . . ?
N23 C14 C15 C16 2.1(20) . . . . ?
C13 C14 C15 C16 -173.1(11) . . . . ?
N23 C14 C15 C53 -175.5(9) . . . . ?
C13 C14 C15 C53 9.3(18) . . . . ?
C14 C15 C16 N24 4.2(20) . . . . ?
C53 C15 C16 N24 -178.2(11) . . . . ?
C14 C15 C16 C17 -172.9(11) . . . . ?
C53 C15 C16 C17 4.7(19) . . . . ?
N24 C16 C17 C55 135.6(10) . . . . ?
C15 C16 C17 C55 -46.9(17) . . . . ?
N24 C16 C17 C54 -101.2(11) . . . . ?
C15 C16 C17 C54 76.2(14) . . . . ?
N24 C16 C17 C18 13.5(13) . . . . ?
C15 C16 C17 C18 -169.1(11) . . . . ?
C55 C17 C18 C60 79.8(11) . . . . ?
C54 C17 C18 C60 -44.2(12) . . . . ?
C16 C17 C18 C60 -155.9(10) . . . . ?
C55 C17 C18 C19 -153.2(9) . . . . ?
C54 C17 C18 C19 82.8(9) . . . . ?
C16 C17 C18 C19 -28.9(10) . . . . ?
N21 C1 C19 N24 -42.4(10) . . . . ?
C20 C1 C19 N24 74.0(11) . . . . ?
C2 C1 C19 N24 -154.4(9) . . . . ?
N21 C1 C19 C18 -159.0(9) . . . . ?
C20 C1 C19 C18 -42.6(12) . . . . ?
C2 C1 C19 C18 88.9(12) . . . . ?
C60 C18 C19 N24 161.7(9) . . . . ?
C17 C18 C19 N24 34.7(10) . . . . ?
C60 C18 C19 C1 -80.4(12) . . . . ?
C17 C18 C19 C1 152.6(9) . . . . ?
C5 C4 N21 C1 -178.6(9) . . . . ?
C3 C4 N21 C1 -4.6(12) . . . . ?
C5 C4 N21 Co 9.6(16) . . . . ?
C3 C4 N21 Co -176.4(6) . . . . ?
C19 C1 N21 C4 -140.7(9) . . . . ?
C20 C1 N21 C4 101.3(9) . . . . ?
C2 C1 N21 C4 -17.3(11) . . . . ?
C19 C1 N21 Co 32.5(9) . . . . ?
C20 C1 N21 Co -85.5(8) . . . . ?
C2 C1 N21 Co 155.9(6) . . . . ?
C64 Co N21 C4 74.2(10) . . . . ?
N24 Co N21 C4 161.1(10) . . . . ?
N22 Co N21 C4 -13.5(10) . . . . ?
N23 Co N21 C4 179.8(1000) . . . . ?
N3B Co N21 C4 -103.9(10) . . . . ?
C64 Co N21 C1 -97.1(7) . . . . ?
N24 Co N21 C1 -10.2(7) . . . . ?
N22 Co N21 C1 175.2(7) . . . . ?
N23 Co N21 C1 8.5(33) . . . . ?
N3B Co N21 C1 84.8(7) . . . . ?
C10 C9 N22 C6 174.9(11) . . . . ?
C8 C9 N22 C6 -0.2(14) . . . . ?
C10 C9 N22 Co -0.5(17) . . . . ?
C8 C9 N22 Co -175.6(8) . . . . ?
C5 C6 N22 C9 -177.1(11) . . . . ?
C7 C6 N22 C9 2.6(13) . . . . ?
C5 C6 N22 Co -1.8(17) . . . . ?
C7 C6 N22 Co 177.9(7) . . . . ?
C64 Co N22 C9 91.3(9) . . . . ?
N24 Co N22 C9 141.1(26) . . . . ?
N21 Co N22 C9 -176.5(9) . . . . ?
N23 Co N22 C9 1.9(9) . . . . ?
N3B Co N22 C9 -85.7(9) . . . . ?
C64 Co N22 C6 -83.1(10) . . . . ?
N24 Co N22 C6 -33.3(33) . . . . ?
N21 Co N22 C6 9.0(9) . . . . ?
N23 Co N22 C6 -172.5(9) . . . . ?
N3B Co N22 C6 99.8(9) . . . . ?
C10 C11 N23 C14 179.9(11) . . . . ?
C12 C11 N23 C14 -4.7(12) . . . . ?
C10 C11 N23 Co -3.3(15) . . . . ?
C12 C11 N23 Co 172.1(8) . . . . ?
C15 C14 N23 C11 172.1(11) . . . . ?
C13 C14 N23 C11 -12.1(12) . . . . ?
C15 C14 N23 Co -4.6(16) . . . . ?
C13 C14 N23 Co 171.2(7) . . . . ?
C64 Co N23 C11 -87.7(8) . . . . ?
N24 Co N23 C11 -174.9(8) . . . . ?
N21 Co N23 C11 166.5(26) . . . . ?
N22 Co N23 C11 -0.1(8) . . . . ?
N3B Co N23 C11 90.0(8) . . . . ?
C64 Co N23 C14 88.6(9) . . . . ?
N24 Co N23 C14 1.4(9) . . . . ?
N21 Co N23 C14 -17.2(34) . . . . ?
N22 Co N23 C14 176.1(8) . . . . ?
N3B Co N23 C14 -93.7(8) . . . . ?
C15 C16 N24 C19 -168.4(11) . . . . ?
C17 C16 N24 C19 9.1(14) . . . . ?
C15 C16 N24 Co -8.4(19) . . . . ?
C17 C16 N24 Co 169.2(8) . . . . ?
C1 C19 N24 C16 -156.3(10) . . . . ?
C18 C19 N24 C16 -28.5(13) . . . . ?
C1 C19 N24 Co 39.7(11) . . . . ?
C18 C19 N24 Co 167.5(6) . . . . ?
C64 Co N24 C16 -84.6(12) . . . . ?
N21 Co N24 C16 -177.1(12) . . . . ?
N22 Co N24 C16 -134.4(25) . . . . ?
N23 Co N24 C16 5.1(11) . . . . ?
N3B Co N24 C16 92.7(11) . . . . ?
C64 Co N24 C19 74.9(9) . . . . ?
N21 Co N24 C19 -17.6(8) . . . . ?
N22 Co N24 C19 25.2(32) . . . . ?
N23 Co N24 C19 164.6(8) . . . . ?
N3B Co N24 C19 -107.8(8) . . . . ?
C25 C2 C26 C27 -56.7(13) . . . . ?
C3 C2 C26 C27 70.2(12) . . . . ?
C1 C2 C26 C27 177.1(9) . . . . ?
C2 C26 C27 O28 -29.3(19) . . . . ?
C2 C26 C27 N29 149.2(10) . . . . ?
C4 C3 C30 C31 -145.3(11) . . . . ?
C2 C3 C30 C31 99.5(13) . . . . ?
C3 C30 C31 C32 172.4(11) . . . . ?
C30 C31 C32 O33 -94.8(18) . . . . ?
C30 C31 C32 N34 83.9(16) . . . . ?
C36 C8 C37 C38 176.2(12) . . . . ?
C9 C8 C37 C38 51.7(17) . . . . ?
C7 C8 C37 C38 -60.4(16) . . . . ?
C8 C37 C38 C39 -178.9(11) . . . . ?
C37 C38 C39 C40 -168.3(13) . . . . ?
C38 C39 C40 O41 72.0(20) . . . . ?
C38 C39 C40 N42 -110.8(16) . . . . ?
C14 C13 C48 C49 -166.5(10) . . . . ?
C12 C13 C48 C49 77.0(13) . . . . ?
C13 C48 C49 C50 45.3(17) . . . . ?
C48 C49 C50 O51 -114.5(14) . . . . ?
C48 C49 C50 N52 69.2(16) . . . . ?
C54 C17 C55 C56 -169.1(9) . . . . ?
C16 C17 C55 C56 -48.5(13) . . . . ?
C18 C17 C55 C56 67.4(12) . . . . ?
C17 C55 C56 C57 166.6(10) . . . . ?
C55 C56 C57 O58 -60.4(15) . . . . ?
C55 C56 C57 N59 117.0(12) . . . . ?
O58 C57 N59 C1P -5.3(20) . . . . ?
C56 C57 N59 C1P 177.5(10) . . . . ?
C2P C1P N59 C57 -90.6(14) . . . . ?
C19 C18 C60 C61 170.9(10) . . . . ?
C17 C18 C60 C61 -69.9(13) . . . . ?
C18 C60 C61 O62 -52.1(16) . . . . ?
C18 C60 C61 N63 129.1(12) . . . . ?
C3A O16W C2A O4A 141.1(50) . . . . ?
C3A O16W C2A C3A 0.000(5) . . . . ?
C3A O16W C2A C1A -106.0(29) . . . . ?
O4A C2A C3A O16W -98.6(50) . . . . ?
C1A C2A C3A O16W 84.4(28) . . . . ?
O16W C2A C3A O16W 0.000(5) . . . . ?
C2A O16W C3A C2A 0.000(5) . . . . ?
