#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:53:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178759 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/13/4101388.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_4101388
loop_
_publ_author_name
'Lucas, Robie L'
'Zart, Matthew K'
'Mukherjee, Jhumpa'
'Murkerjee, Jhumpa'
'Sorrell, Thomas N'
'Powell, Douglas R'
'Borovik, A S'
_publ_section_title
;
 A modular approach toward regulating the secondary coordination sphere
 of metal ions: differential dioxygen activation assisted by
 intramolecular hydrogen bonds.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15476
_journal_page_last               15489
_journal_paper_doi               10.1021/ja063935+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'K 1+, (C19 H37 Co N6 O3) 1-, (C4 H10 O)'
_chemical_formula_sum            'C23 H47 Co K N6 O4'
_chemical_formula_weight         569.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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            8
_cell_length_a                   21.116(4)
_cell_length_b                   10.467(2)
_cell_length_c                   26.338(5)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.30
_cell_volume                     5821.3(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48815
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8867
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                9926
_reflns_number_total             11400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063935+si20060605_023522.cif
_cod_data_source_block           04132a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4101388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K 0.33655(4) 0.84006(8) 0.55041(4) 0.0218(2) Uani 1 1 d .
K2 K 0.42024(4) 0.16410(8) 0.59776(4) 0.0224(2) Uani 1 1 d .
Co1A Co 0.54453(2) 0.64672(5) 0.516937(18) 0.01666(13) Uani 1 1 d .
O1A O 0.73527(14) 0.6851(3) 0.49858(12) 0.0306(7) Uani 1 1 d .
O2A O 0.44327(13) 0.9755(3) 0.53753(12) 0.0250(7) Uani 1 1 d .
O3A O 0.41705(14) 0.3693(3) 0.54145(13) 0.0274(7) Uani 1 1 d .
N1A N 0.54266(14) 0.5762(3) 0.59045(14) 0.0216(8) Uani 1 1 d .
N2A N 0.63511(14) 0.6163(3) 0.51815(14) 0.0213(7) Uani 1 1 d .
N3A N 0.51158(15) 0.8044(3) 0.54580(12) 0.0178(7) Uani 1 1 d .
N4A N 0.48063(16) 0.5187(3) 0.50211(13) 0.0211(7) Uani 1 1 d .
N5A N 0.65664(16) 0.6885(3) 0.43845(14) 0.0252(8) Uani 1 1 d .
H5A H 0.6154 0.6872 0.4338 0.030 Uiso 1 1 calc R
N6A N 0.50803(17) 0.9183(3) 0.47219(13) 0.0248(8) Uani 1 1 d .
H6A H 0.5361 0.8620 0.4617 0.030 Uiso 1 1 calc R
C1A C 0.6036(2) 0.5097(4) 0.59623(18) 0.0267(9) Uani 1 1 d .
H1AA H 0.6004 0.4229 0.5816 0.032 Uiso 1 1 calc R
H1AB H 0.6138 0.5011 0.6328 0.032 Uiso 1 1 calc R
C2A C 0.65690(19) 0.5837(4) 0.56941(17) 0.0264(9) Uani 1 1 d .
H2AA H 0.6670 0.6624 0.5886 0.032 Uiso 1 1 calc R
H2AB H 0.6956 0.5304 0.5675 0.032 Uiso 1 1 calc R
C3A C 0.6793(2) 0.6618(4) 0.48665(17) 0.0218(8) Uani 1 1 d .
C4A C 0.6972(2) 0.7194(6) 0.3939(2) 0.0378(12) Uani 1 1 d .
C5A C 0.6537(2) 0.7221(7) 0.34859(19) 0.0397(13) Uani 1 1 d .
H5AA H 0.6363 0.6365 0.3429 0.060 Uiso 1 1 d R
H5AB H 0.6774 0.7494 0.3185 0.060 Uiso 1 1 d R
H5AC H 0.6190 0.7822 0.3549 0.060 Uiso 1 1 d R
C6A C 0.7490(3) 0.6211(9) 0.3861(2) 0.074(2) Uani 1 1 d .
H6AA H 0.7299 0.5363 0.3821 0.110 Uiso 1 1 d R
H6AB H 0.7773 0.6209 0.4155 0.110 Uiso 1 1 d R
H6AC H 0.7732 0.6425 0.3555 0.110 Uiso 1 1 d R
C7A C 0.7258(3) 0.8517(7) 0.4024(3) 0.068(2) Uani 1 1 d .
H7AA H 0.7594 0.8461 0.4280 0.102 Uiso 1 1 d R
H7AB H 0.6928 0.9103 0.4143 0.102 Uiso 1 1 d R
H7AC H 0.7436 0.8835 0.3705 0.102 Uiso 1 1 d R
C8A C 0.5371(2) 0.6908(4) 0.62315(16) 0.0240(9) Uani 1 1 d .
H8AA H 0.5793 0.7310 0.6274 0.029 Uiso 1 1 calc R
H8AB H 0.5214 0.6658 0.6571 0.029 Uiso 1 1 calc R
C9A C 0.4914(2) 0.7858(5) 0.59881(16) 0.0250(9) Uani 1 1 d .
H9AA H 0.4476 0.7520 0.5999 0.030 Uiso 1 1 calc R
H9AB H 0.4924 0.8681 0.6173 0.030 Uiso 1 1 calc R
C10A C 0.48515(17) 0.9023(4) 0.52050(17) 0.0189(8) Uani 1 1 d .
C11A C 0.4905(2) 1.0203(4) 0.43594(18) 0.0297(10) Uani 1 1 d .
C12A C 0.5265(3) 0.9902(5) 0.38734(18) 0.0419(12) Uani 1 1 d .
H12A H 0.5142 0.9054 0.3751 0.063 Uiso 1 1 d R
H12B H 0.5721 0.9916 0.3942 0.063 Uiso 1 1 d R
H12C H 0.5163 1.0543 0.3615 0.063 Uiso 1 1 d R
C13A C 0.5097(3) 1.1513(4) 0.4556(2) 0.0413(13) Uani 1 1 d .
H13A H 0.5558 1.1547 0.4596 0.062 Uiso 1 1 d R
H13B H 0.4895 1.1667 0.4886 0.062 Uiso 1 1 d R
H13C H 0.4962 1.2170 0.4314 0.062 Uiso 1 1 d R
C14A C 0.4189(3) 1.0122(7) 0.4255(3) 0.0604(18) Uani 1 1 d .
H14A H 0.4089 0.9288 0.4107 0.091 Uiso 1 1 d R
H14B H 0.4067 1.0799 0.4017 0.091 Uiso 1 1 d R
H14C H 0.3956 1.0229 0.4574 0.091 Uiso 1 1 d R
C15A C 0.48716(19) 0.4898(4) 0.59338(17) 0.0261(9) Uani 1 1 d .
H15A H 0.4539 0.5316 0.6140 0.031 Uiso 1 1 calc R
H15B H 0.4999 0.4106 0.6112 0.031 Uiso 1 1 calc R
C16A C 0.45893(18) 0.4534(4) 0.54180(17) 0.0224(9) Uani 1 1 d .
C17A C 0.4496(2) 0.4959(4) 0.45259(18) 0.0260(10) Uani 1 1 d .
H17A H 0.4338 0.4058 0.4515 0.031 Uiso 1 1 calc R
C18A C 0.3944(2) 0.5853(5) 0.4455(2) 0.0375(12) Uani 1 1 d .
H18A H 0.3642 0.5735 0.4733 0.056 Uiso 1 1 d R
H18B H 0.3735 0.5668 0.4131 0.056 Uiso 1 1 d R
H18C H 0.4096 0.6737 0.4455 0.056 Uiso 1 1 d R
C19A C 0.4980(2) 0.5142(5) 0.41094(19) 0.0317(10) Uani 1 1 d .
H19A H 0.5361 0.4646 0.4189 0.048 Uiso 1 1 d R
H19B H 0.5090 0.6050 0.4084 0.048 Uiso 1 1 d R
H19C H 0.4803 0.4851 0.3786 0.048 Uiso 1 1 d R
Co1B Co 0.71134(2) 0.14590(5) 0.632895(18) 0.01670(13) Uani 1 1 d .
O1B O 0.52115(13) 0.2010(3) 0.64932(11) 0.0267(7) Uani 1 1 d .
O2B O 0.81426(13) 0.4721(3) 0.61103(12) 0.0267(7) Uani 1 1 d .
O3B O 0.83715(13) -0.1349(3) 0.60656(13) 0.0273(7) Uani 1 1 d .
N1B N 0.71249(14) 0.0759(3) 0.55926(13) 0.0188(7) Uani 1 1 d .
N2B N 0.61994(15) 0.1191(3) 0.63231(15) 0.0229(7) Uani 1 1 d .
N3B N 0.74524(15) 0.3027(3) 0.60401(13) 0.0198(7) Uani 1 1 d .
N4B N 0.77441(15) 0.0153(3) 0.64742(13) 0.0210(7) Uani 1 1 d .
N5B N 0.59788(15) 0.2000(4) 0.71125(14) 0.0255(8) Uani 1 1 d .
H5B H 0.6383 0.1881 0.7180 0.031 Uiso 1 1 calc R
N6B N 0.75177(17) 0.4124(3) 0.67856(14) 0.0261(8) Uani 1 1 d .
H6B H 0.7245 0.3558 0.6901 0.031 Uiso 1 1 calc R
C1B C 0.65025(19) 0.0085(4) 0.55485(19) 0.0289(10) Uani 1 1 d .
H1BA H 0.6533 -0.0772 0.5706 0.035 Uiso 1 1 calc R
H1BB H 0.6392 -0.0029 0.5186 0.035 Uiso 1 1 calc R
C2B C 0.5987(2) 0.0864(5) 0.58137(18) 0.0284(10) Uani 1 1 d .
H2BA H 0.5900 0.1653 0.5618 0.034 Uiso 1 1 calc R
H2BB H 0.5591 0.0360 0.5832 0.034 Uiso 1 1 calc R
C3B C 0.57674(19) 0.1732(4) 0.66262(18) 0.0228(9) Uani 1 1 d .
C4B C 0.5567(2) 0.2474(6) 0.75260(19) 0.0362(13) Uani 1 1 d .
C5B C 0.5977(3) 0.2407(7) 0.8013(2) 0.0468(15) Uani 1 1 d .
H5BB H 0.6087 0.1516 0.8084 0.070 Uiso 1 1 d R
H5BC H 0.5737 0.2758 0.8300 0.070 Uiso 1 1 d R
H5BD H 0.6365 0.2906 0.7964 0.070 Uiso 1 1 d R
C6B C 0.4994(3) 0.1601(8) 0.7592(3) 0.073(2) Uani 1 1 d .
H6BB H 0.5122 0.0711 0.7540 0.109 Uiso 1 1 d R
H6BC H 0.4669 0.1829 0.7342 0.109 Uiso 1 1 d R
H6BD H 0.4821 0.1703 0.7935 0.109 Uiso 1 1 d R
C7B C 0.5382(3) 0.3833(7) 0.7426(2) 0.0598(19) Uani 1 1 d .
H7BA H 0.5760 0.4331 0.7339 0.090 Uiso 1 1 d R
H7BB H 0.5184 0.4194 0.7730 0.090 Uiso 1 1 d R
H7BC H 0.5081 0.3863 0.7143 0.090 Uiso 1 1 d R
C8B C 0.7179(2) 0.1909(4) 0.52703(17) 0.0243(9) Uani 1 1 d .
H8BA H 0.6757 0.2309 0.5231 0.029 Uiso 1 1 calc R
H8BB H 0.7333 0.1662 0.4929 0.029 Uiso 1 1 calc R
C9B C 0.7634(2) 0.2862(4) 0.55053(17) 0.0246(9) Uani 1 1 d .
H9BA H 0.8074 0.2541 0.5482 0.030 Uiso 1 1 calc R
H9BB H 0.7609 0.3690 0.5324 0.030 Uiso 1 1 calc R
C10B C 0.77208(17) 0.3991(4) 0.62901(16) 0.0191(8) Uani 1 1 d .
C11B C 0.7721(2) 0.5137(4) 0.7135(2) 0.0307(10) Uani 1 1 d .
C12B C 0.7386(3) 0.4845(5) 0.7635(2) 0.0478(14) Uani 1 1 d .
H12D H 0.7494 0.3978 0.7746 0.072 Uiso 1 1 d R
H12E H 0.6926 0.4911 0.7587 0.072 Uiso 1 1 d R
H12F H 0.7521 0.5460 0.7894 0.072 Uiso 1 1 d R
C13B C 0.7491(3) 0.6463(4) 0.6950(2) 0.0435(13) Uani 1 1 d .
H13D H 0.7738 0.6722 0.6652 0.065 Uiso 1 1 d R
H13E H 0.7547 0.7092 0.7221 0.065 Uiso 1 1 d R
H13F H 0.7041 0.6413 0.6858 0.065 Uiso 1 1 d R
C14B C 0.8426(3) 0.5131(6) 0.7218(3) 0.0555(17) Uani 1 1 d .
H14D H 0.8635 0.5576 0.6937 0.083 Uiso 1 1 d R
H14E H 0.8577 0.4246 0.7233 0.083 Uiso 1 1 d R
H14F H 0.8525 0.5565 0.7538 0.083 Uiso 1 1 d R
C15B C 0.7677(2) -0.0119(4) 0.55580(17) 0.0246(9) Uani 1 1 d .
H15C H 0.8011 0.0295 0.5351 0.030 Uiso 1 1 calc R
H15D H 0.7544 -0.0906 0.5379 0.030 Uiso 1 1 calc R
C16B C 0.79547(18) -0.0484(4) 0.60663(16) 0.0221(8) Uani 1 1 d .
C17B C 0.8050(2) -0.0111(4) 0.69648(17) 0.0246(9) Uani 1 1 d .
H17B H 0.8212 -0.1009 0.6967 0.030 Uiso 1 1 calc R
C18B C 0.8608(2) 0.0819(5) 0.70437(19) 0.0339(11) Uani 1 1 d .
H18D H 0.8925 0.0684 0.6777 0.051 Uiso 1 1 d R
H18E H 0.8801 0.0664 0.7376 0.051 Uiso 1 1 d R
H18F H 0.8453 0.1701 0.7028 0.051 Uiso 1 1 d R
C19B C 0.7560(2) 0.0052(5) 0.73834(19) 0.0333(11) Uani 1 1 d .
H19D H 0.7202 -0.0521 0.7320 0.050 Uiso 1 1 d R
H19E H 0.7410 0.0939 0.7388 0.050 Uiso 1 1 d R
H19F H 0.7752 -0.0156 0.7712 0.050 Uiso 1 1 d R
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'
K K 0.2009 0.2494 '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
O1A K1 O2B 104.90(10) 3_465 3_465
O1A K1 O3B 102.87(11) 3_465 3_455
O2B K1 O3B 106.13(11) 3_465 3_455
O1A K1 O2A 133.70(11) 3_465 .
O2B K1 O2A 80.14(9) 3_465 .
O3B K1 O2A 120.16(10) 3_455 .
O1A K1 C10A 133.61(11) 3_465 .
O1B K2 O2A 106.57(10) . 1_545
O1B K2 O3A 101.48(10) . .
O2A K2 O3A 106.58(11) 1_545 .
O1B K2 O2B 135.08(10) . 3_455
O2A K2 O2B 80.22(9) 1_545 3_455
O3A K2 O2B 119.39(10) . 3_455
N2A Co1A N4A 125.14(14) . .
N2A Co1A N3A 119.04(15) . .
N4A Co1A N3A 114.56(14) . .
N2A Co1A N1A 86.84(14) . .
N4A Co1A N1A 85.92(14) . .
N3A Co1A N1A 86.01(14) . .
C3A O1A K1 155.4(3) . 3_565
C10A O2A K2 145.2(3) . 1_565
C10A O2A K1 108.4(2) . .
K2 O2A K1 99.68(10) 1_565 .
C16A O3A K2 123.9(3) . .
C1A N1A C8A 113.1(3) . .
C1A N1A C15A 113.4(3) . .
C8A N1A C15A 113.7(3) . .
C1A N1A Co1A 104.4(3) . .
C8A N1A Co1A 104.8(2) . .
C15A N1A Co1A 106.3(3) . .
C3A N2A C2A 115.8(3) . .
C3A N2A Co1A 128.3(3) . .
C2A N2A Co1A 111.3(3) . .
C10A N3A C9A 116.8(3) . .
C10A N3A Co1A 127.0(3) . .
C9A N3A Co1A 111.2(3) . .
C16A N4A C17A 117.2(3) . .
C16A N4A Co1A 115.8(3) . .
C17A N4A Co1A 126.7(3) . .
C3A N5A C4A 124.6(4) . .
C3A N5A H5A 117.7 . .
C4A N5A H5A 117.7 . .
C10A N6A C11A 126.8(4) . .
C10A N6A H6A 116.6 . .
C11A N6A H6A 116.6 . .
N1A C1A C2A 110.8(3) . .
N1A C1A H1AA 109.5 . .
C2A C1A H1AA 109.5 . .
N1A C1A H1AB 109.5 . .
C2A C1A H1AB 109.5 . .
H1AA C1A H1AB 108.1 . .
N2A C2A C1A 108.1(3) . .
N2A C2A H2AA 110.1 . .
C1A C2A H2AA 110.1 . .
N2A C2A H2AB 110.1 . .
C1A C2A H2AB 110.1 . .
H2AA C2A H2AB 108.4 . .
O1A C3A N2A 125.1(4) . .
O1A C3A N5A 121.2(4) . .
N2A C3A N5A 113.6(4) . .
N5A C4A C5A 106.1(4) . .
N5A C4A C6A 112.1(5) . .
C5A C4A C6A 110.1(5) . .
N5A C4A C7A 108.0(5) . .
C5A C4A C7A 109.9(5) . .
C6A C4A C7A 110.5(6) . .
C4A C5A H5AA 109.5 . .
C4A C5A H5AB 109.5 . .
H5AA C5A H5AB 109.5 . .
C4A C5A H5AC 109.5 . .
H5AA C5A H5AC 109.5 . .
H5AB C5A H5AC 109.5 . .
C4A C6A H6AA 109.5 . .
C4A C6A H6AB 109.5 . .
H6AA C6A H6AB 109.5 . .
C4A C6A H6AC 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C4A C7A H7AA 109.5 . .
C4A C7A H7AB 109.5 . .
H7AA C7A H7AB 109.5 . .
C4A C7A H7AC 109.5 . .
H7AA C7A H7AC 109.5 . .
H7AB C7A H7AC 109.5 . .
N1A C8A C9A 109.4(4) . .
N1A C8A H8AA 109.8 . .
C9A C8A H8AA 109.8 . .
N1A C8A H8AB 109.8 . .
C9A C8A H8AB 109.8 . .
H8AA C8A H8AB 108.2 . .
N3A C9A C8A 107.5(3) . .
N3A C9A H9AA 110.2 . .
C8A C9A H9AA 110.2 . .
N3A C9A H9AB 110.2 . .
C8A C9A H9AB 110.2 . .
H9AA C9A H9AB 108.5 . .
O2A C10A N3A 125.6(4) . .
O2A C10A N6A 120.4(4) . .
N3A C10A N6A 114.0(3) . .
N6A C11A C12A 105.6(4) . .
N6A C11A C13A 111.3(4) . .
C12A C11A C13A 109.9(4) . .
N6A C11A C14A 108.8(4) . .
C12A C11A C14A 109.1(5) . .
C13A C11A C14A 111.8(5) . .
C11A C12A H12A 109.5 . .
C11A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C11A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C11A C13A H13A 109.5 . .
C11A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C11A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C11A C14A H14A 109.5 . .
C11A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C11A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
N1A C15A C16A 114.4(3) . .
N1A C15A H15A 108.7 . .
C16A C15A H15A 108.7 . .
N1A C15A H15B 108.7 . .
C16A C15A H15B 108.7 . .
H15A C15A H15B 107.6 . .
O3A C16A N4A 126.9(4) . .
O3A C16A C15A 117.2(4) . .
N4A C16A C15A 115.8(3) . .
N4A C17A C18A 110.6(4) . .
N4A C17A C19A 108.6(3) . .
C18A C17A C19A 110.8(4) . .
N4A C17A H17A 109.0 . .
C18A C17A H17A 109.0 . .
C19A C17A H17A 109.0 . .
C17A C18A H18A 109.5 . .
C17A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C17A C19A H19A 109.5 . .
C17A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C17A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
N3B Co1B N4B 114.69(14) . .
N3B Co1B N2B 118.84(15) . .
N4B Co1B N2B 125.28(14) . .
N3B Co1B N1B 85.87(14) . .
N4B Co1B N1B 85.85(13) . .
N2B Co1B N1B 87.32(14) . .
C3B O1B K2 152.9(3) . .
C10B O2B K1 145.2(3) . 3_565
C10B O2B K2 108.4(2) . 3
K1 O2B K2 99.95(10) 3_565 3
C16B O3B K1 126.0(3) . 3
C8B N1B C15B 114.1(3) . .
C8B N1B C1B 114.1(3) . .
C15B N1B C1B 113.1(3) . .
C8B N1B Co1B 104.5(2) . .
C15B N1B Co1B 106.5(3) . .
C1B N1B Co1B 103.2(3) . .
C3B N2B C2B 116.1(3) . .
C3B N2B Co1B 127.5(3) . .
C2B N2B Co1B 110.3(3) . .
C10B N3B C9B 116.8(3) . .
C10B N3B Co1B 127.0(3) . .
C9B N3B Co1B 111.8(3) . .
C16B N4B C17B 117.7(3) . .
C16B N4B Co1B 114.8(3) . .
C17B N4B Co1B 127.2(3) . .
C3B N5B C4B 124.0(3) . .
C3B N5B H5B 118.0 . .
C4B N5B H5B 118.0 . .
C10B N6B C11B 125.1(4) . .
C10B N6B H6B 117.4 . .
C11B N6B H6B 117.4 . .
N1B C1B C2B 109.8(3) . .
N1B C1B H1BA 109.7 . .
C2B C1B H1BA 109.7 . .
N1B C1B H1BB 109.7 . .
C2B C1B H1BB 109.7 . .
H1BA C1B H1BB 108.2 . .
N2B C2B C1B 109.1(3) . .
N2B C2B H2BA 109.9 . .
C1B C2B H2BA 109.9 . .
N2B C2B H2BB 109.9 . .
C1B C2B H2BB 109.9 . .
H2BA C2B H2BB 108.3 . .
O1B C3B N2B 124.6(4) . .
O1B C3B N5B 120.7(4) . .
N2B C3B N5B 114.7(4) . .
N5B C4B C7B 110.0(4) . .
N5B C4B C6B 110.4(5) . .
C7B C4B C6B 112.4(5) . .
N5B C4B C5B 105.5(4) . .
C7B C4B C5B 109.5(5) . .
C6B C4B C5B 108.8(5) . .
C4B C5B H5BB 109.5 . .
C4B C5B H5BC 109.5 . .
H5BB C5B H5BC 109.5 . .
C4B C5B H5BD 109.5 . .
H5BB C5B H5BD 109.5 . .
H5BC C5B H5BD 109.5 . .
C4B C6B H6BB 109.5 . .
C4B C6B H6BC 109.5 . .
H6BB C6B H6BC 109.5 . .
C4B C6B H6BD 109.5 . .
H6BB C6B H6BD 109.5 . .
H6BC C6B H6BD 109.5 . .
C4B C7B H7BA 109.5 . .
C4B C7B H7BB 109.5 . .
H7BA C7B H7BB 109.5 . .
C4B C7B H7BC 109.5 . .
H7BA C7B H7BC 109.5 . .
H7BB C7B H7BC 109.5 . .
N1B C8B C9B 110.5(3) . .
N1B C8B H8BA 109.5 . .
C9B C8B H8BA 109.5 . .
N1B C8B H8BB 109.5 . .
C9B C8B H8BB 109.5 . .
H8BA C8B H8BB 108.1 . .
N3B C9B C8B 107.6(3) . .
N3B C9B H9BA 110.2 . .
C8B C9B H9BA 110.2 . .
N3B C9B H9BB 110.2 . .
C8B C9B H9BB 110.2 . .
H9BA C9B H9BB 108.5 . .
O2B C10B N3B 124.9(4) . .
O2B C10B N6B 120.7(4) . .
N3B C10B N6B 114.3(3) . .
N6B C11B C14B 112.1(4) . .
N6B C11B C12B 105.2(4) . .
C14B C11B C12B 109.4(5) . .
N6B C11B C13B 110.9(4) . .
C14B C11B C13B 111.1(5) . .
C12B C11B C13B 107.8(4) . .
C11B C12B H12D 109.5 . .
C11B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C11B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C11B C13B H13D 109.5 . .
C11B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C11B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C11B C14B H14D 109.5 . .
C11B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C11B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
N1B C15B C16B 114.0(3) . .
N1B C15B H15C 108.8 . .
C16B C15B H15C 108.8 . .
N1B C15B H15D 108.8 . .
C16B C15B H15D 108.8 . .
H15C C15B H15D 107.6 . .
O3B C16B N4B 126.1(4) . .
O3B C16B C15B 116.8(4) . .
N4B C16B C15B 117.1(4) . .
N4B C17B C19B 108.4(3) . .
N4B C17B C18B 109.6(4) . .
C19B C17B C18B 110.6(4) . .
N4B C17B H17B 109.4 . .
C19B C17B H17B 109.4 . .
C18B C17B H17B 109.4 . .
C17B C18B H18D 109.5 . .
C17B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C17B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C17B C19B H19D 109.5 . .
C17B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C17B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1A 2.551(3) 3_465
K1 O2B 2.576(3) 3_465
K1 O3B 2.607(3) 3_455
K1 O2A 2.684(3) .
K2 O1B 2.556(3) .
K2 O2A 2.579(3) 1_545
K2 O3A 2.611(3) .
K2 O2B 2.676(3) 3_455
Co1A N2A 1.939(3) .
Co1A N4A 1.941(4) .
Co1A N3A 1.946(3) .
Co1A N1A 2.073(4) .
O1A C3A 1.247(5) .
O1A K1 2.551(3) 3_565
O2A C10A 1.253(5) .
O2A K2 2.579(3) 1_565
O3A C16A 1.248(5) .
N1A C1A 1.471(5) .
N1A C8A 1.481(6) .
N1A C15A 1.482(5) .
N2A C3A 1.336(5) .
N2A C2A 1.467(6) .
N3A C10A 1.344(5) .
N3A C9A 1.473(5) .
N4A C16A 1.330(5) .
N4A C17A 1.479(6) .
N5A C3A 1.385(6) .
N5A C4A 1.488(6) .
N5A H5A 0.8800 .
N6A C10A 1.371(5) .
N6A C11A 1.479(5) .
N6A H6A 0.8800 .
C1A C2A 1.538(6) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C4A C5A 1.508(7) .
C4A C6A 1.515(8) .
C4A C7A 1.527(9) .
C5A H5AA 0.9800 .
C5A H5AB 0.9800 .
C5A H5AC 0.9800 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C8A C9A 1.528(6) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C11A C12A 1.521(7) .
C11A C13A 1.521(7) .
C11A C14A 1.539(8) .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A C16A 1.531(6) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C17A C18A 1.506(6) .
C17A C19A 1.512(7) .
C17A H17A 1.0000 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
Co1B N3B 1.945(3) .
Co1B N4B 1.947(3) .
Co1B N2B 1.950(3) .
Co1B N1B 2.073(4) .
O1B C3B 1.259(5) .
O2B C10B 1.266(5) .
O2B K1 2.576(3) 3_565
O2B K2 2.676(3) 3
O3B C16B 1.263(5) .
O3B K1 2.607(3) 3
N1B C8B 1.477(6) .
N1B C15B 1.487(5) .
N1B C1B 1.497(5) .
N2B C3B 1.338(6) .
N2B C2B 1.455(6) .
N3B C10B 1.331(5) .
N3B C9B 1.470(6) .
N4B C16B 1.340(5) .
N4B C17B 1.471(5) .
N5B C3B 1.385(6) .
N5B C4B 1.479(6) .
N5B H5B 0.8800 .
N6B C10B 1.381(5) .
N6B C11B 1.468(5) .
N6B H6B 0.8800 .
C1B C2B 1.529(6) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C4B C7B 1.499(8) .
C4B C6B 1.527(8) .
C4B C5B 1.549(7) .
C5B H5BB 0.9800 .
C5B H5BC 0.9800 .
C5B H5BD 0.9800 .
C6B H6BB 0.9800 .
C6B H6BC 0.9800 .
C6B H6BD 0.9800 .
C7B H7BA 0.9800 .
C7B H7BB 0.9800 .
C7B H7BC 0.9800 .
C8B C9B 1.518(6) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C10B K2 3.302(4) 3
C11B C14B 1.505(7) .
C11B C12B 1.526(8) .
C11B C13B 1.549(7) .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B C16B 1.511(6) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B K1 3.502(4) 3
C17B C19B 1.522(6) .
C17B C18B 1.541(6) .
C17B H17B 1.0000 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
C19B H19D 0.9800 .
C19B H19E 0.9800 .
C19B H19F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1A K1 O2A C10A -100.0(3) 3_465 .
O2B K1 O2A C10A 158.7(3) 3_465 .
O3B K1 O2A C10A 55.7(3) 3_455 .
O1A K1 O2A K2 100.82(15) 3_465 1_565
O2B K1 O2A K2 -0.42(12) 3_465 1_565
O3B K1 O2A K2 -103.44(12) 3_455 1_565
O1B K2 O3A C16A 2.9(3) . .
O2A K2 O3A C16A -108.5(3) 1_545 .
O2B K2 O3A C16A 163.6(3) 3_455 .
N2A Co1A N1A C1A -16.2(3) . .
N4A Co1A N1A C1A 109.4(3) . .
N3A Co1A N1A C1A -135.6(3) . .
N2A Co1A N1A C8A 102.9(2) . .
N4A Co1A N1A C8A -131.5(2) . .
N3A Co1A N1A C8A -16.5(2) . .
N2A Co1A N1A C15A -136.4(3) . .
N4A Co1A N1A C15A -10.8(3) . .
N3A Co1A N1A C15A 104.2(3) . .
N4A Co1A N2A C3A 112.9(4) . .
N3A Co1A N2A C3A -80.7(4) . .
N1A Co1A N2A C3A -164.3(4) . .
N4A Co1A N2A C2A -92.5(3) . .
N3A Co1A N2A C2A 73.9(3) . .
N1A Co1A N2A C2A -9.8(3) . .
N2A Co1A N3A C10A 111.1(3) . .
N4A Co1A N3A C10A -81.1(3) . .
N1A Co1A N3A C10A -164.8(3) . .
N2A Co1A N3A C9A -95.1(3) . .
N4A Co1A N3A C9A 72.7(3) . .
N1A Co1A N3A C9A -11.0(3) . .
N2A Co1A N4A C16A 89.3(3) . .
N3A Co1A N4A C16A -77.6(3) . .
N1A Co1A N4A C16A 6.1(3) . .
N2A Co1A N4A C17A -97.1(3) . .
N3A Co1A N4A C17A 95.9(3) . .
N1A Co1A N4A C17A 179.6(3) . .
C8A N1A C1A C2A -75.1(5) . .
C15A N1A C1A C2A 153.6(4) . .
Co1A N1A C1A C2A 38.3(4) . .
C3A N2A C2A C1A -169.1(4) . .
Co1A N2A C2A C1A 32.8(4) . .
N1A C1A C2A N2A -48.4(5) . .
K1 O1A C3A N2A 25.8(9) 3_565 .
K1 O1A C3A N5A -157.7(5) 3_565 .
C2A N2A C3A O1A -4.6(6) . .
Co1A N2A C3A O1A 149.0(3) . .
C2A N2A C3A N5A 178.7(4) . .
Co1A N2A C3A N5A -27.7(5) . .
C4A N5A C3A O1A 13.7(7) . .
C4A N5A C3A N2A -169.4(4) . .
C3A N5A C4A C5A 171.8(5) . .
C3A N5A C4A C6A 51.6(7) . .
C3A N5A C4A C7A -70.4(6) . .
C1A N1A C8A C9A 153.2(3) . .
C15A N1A C8A C9A -75.6(4) . .
Co1A N1A C8A C9A 40.1(3) . .
C10A N3A C9A C8A -167.7(3) . .
Co1A N3A C9A C8A 35.6(4) . .
N1A C8A C9A N3A -50.9(4) . .
K2 O2A C10A N3A 75.0(6) 1_565 .
K1 O2A C10A N3A -67.1(4) . .
K2 O2A C10A N6A -105.1(5) 1_565 .
K1 O2A C10A N6A 112.9(3) . .
C9A N3A C10A O2A -2.9(6) . .
Co1A N3A C10A O2A 149.6(3) . .
C9A N3A C10A N6A 177.1(3) . .
Co1A N3A C10A N6A -30.3(5) . .
C11A N6A C10A O2A 2.9(6) . .
C11A N6A C10A N3A -177.1(4) . .
C10A N6A C11A C12A -177.0(4) . .
C10A N6A C11A C13A 63.7(6) . .
C10A N6A C11A C14A -60.0(6) . .
C1A N1A C15A C16A -100.4(4) . .
C8A N1A C15A C16A 128.6(4) . .
Co1A N1A C15A C16A 13.8(4) . .
K2 O3A C16A N4A 142.3(3) . .
K2 O3A C16A C15A -40.0(5) . .
C17A N4A C16A O3A 4.1(6) . .
Co1A N4A C16A O3A 178.2(3) . .
C17A N4A C16A C15A -173.6(3) . .
Co1A N4A C16A C15A 0.5(4) . .
N1A C15A C16A O3A 171.7(3) . .
N1A C15A C16A N4A -10.4(5) . .
C16A N4A C17A C18A 89.3(5) . .
Co1A N4A C17A C18A -84.2(4) . .
C16A N4A C17A C19A -149.0(4) . .
Co1A N4A C17A C19A 37.6(5) . .
O2A K2 O1B C3B -4.5(6) 1_545 .
O3A K2 O1B C3B -115.9(6) . .
O2B K2 O1B C3B 88.2(6) 3_455 .
C10B K2 O1B C3B 118.1(6) 3_455 .
C16A K2 O1B C3B -115.0(6) . .
K1 K2 O1B C3B 33.9(6) 1_545 .
N3B Co1B N1B C8B -17.2(2) . .
N4B Co1B N1B C8B -132.3(2) . .
N2B Co1B N1B C8B 102.0(2) . .
N3B Co1B N1B C15B 103.9(3) . .
N4B Co1B N1B C15B -11.3(3) . .
N2B Co1B N1B C15B -136.9(3) . .
N3B Co1B N1B C1B -136.8(3) . .
N4B Co1B N1B C1B 108.1(3) . .
N2B Co1B N1B C1B -17.6(3) . .
N3B Co1B N2B C3B -76.1(4) . .
N4B Co1B N2B C3B 117.1(4) . .
N1B Co1B N2B C3B -159.9(4) . .
N3B Co1B N2B C2B 74.8(3) . .
N4B Co1B N2B C2B -92.0(3) . .
N1B Co1B N2B C2B -9.0(3) . .
N4B Co1B N3B C10B -81.5(3) . .
N2B Co1B N3B C10B 110.4(3) . .
N1B Co1B N3B C10B -165.0(3) . .
N4B Co1B N3B C9B 74.3(3) . .
N2B Co1B N3B C9B -93.9(3) . .
N1B Co1B N3B C9B -9.2(3) . .
N3B Co1B N4B C16B -76.6(3) . .
N2B Co1B N4B C16B 90.7(3) . .
N1B Co1B N4B C16B 6.9(3) . .
N3B Co1B N4B C17B 96.9(3) . .
N2B Co1B N4B C17B -95.8(4) . .
N1B Co1B N4B C17B -179.6(3) . .
C8B N1B C1B C2B -72.8(5) . .
C15B N1B C1B C2B 154.8(4) . .
Co1B N1B C1B C2B 40.0(4) . .
C3B N2B C2B C1B -171.7(4) . .
Co1B N2B C2B C1B 33.7(4) . .
N1B C1B C2B N2B -50.7(5) . .
K2 O1B C3B N2B 32.2(9) . .
K2 O1B C3B N5B -149.0(5) . .
C2B N2B C3B O1B -2.8(6) . .
Co1B N2B C3B O1B 146.7(3) . .
C2B N2B C3B N5B 178.3(4) . .
Co1B N2B C3B N5B -32.2(5) . .
C4B N5B C3B O1B 7.5(7) . .
C4B N5B C3B N2B -173.5(4) . .
C3B N5B C4B C7B -71.6(6) . .
C3B N5B C4B C6B 53.0(6) . .
C3B N5B C4B C5B 170.4(4) . .
C15B N1B C8B C9B -75.9(4) . .
C1B N1B C8B C9B 152.0(3) . .
Co1B N1B C8B C9B 40.0(4) . .
C10B N3B C9B C8B -168.4(3) . .
Co1B N3B C9B C8B 33.1(4) . .
N1B C8B C9B N3B -49.4(4) . .
K1 O2B C10B N3B 75.1(6) 3_565 .
K2 O2B C10B N3B -67.9(4) 3 .
K1 O2B C10B N6B -107.2(5) 3_565 .
K2 O2B C10B N6B 109.8(3) 3 .
C9B N3B C10B O2B -4.2(6) . .
Co1B N3B C10B O2B 150.6(3) . .
C9B N3B C10B N6B 178.0(3) . .
Co1B N3B C10B N6B -27.2(5) . .
C11B N6B C10B O2B 4.6(6) . .
C11B N6B C10B N3B -177.5(4) . .
C10B N6B C11B C14B -59.3(6) . .
C10B N6B C11B C12B -178.1(4) . .
C10B N6B C11B C13B 65.6(6) . .
C8B N1B C15B C16B 128.6(4) . .
C1B N1B C15B C16B -99.0(4) . .
Co1B N1B C15B C16B 13.8(4) . .
K1 O3B C16B N4B 142.2(3) 3 .
K1 O3B C16B C15B -39.0(5) 3 .
C17B N4B C16B O3B 4.2(6) . .
Co1B N4B C16B O3B 178.4(3) . .
C17B N4B C16B C15B -174.6(4) . .
Co1B N4B C16B C15B -0.4(5) . .
N1B C15B C16B O3B 171.4(3) . .
N1B C15B C16B N4B -9.7(5) . .
C16B N4B C17B C19B -148.3(4) . .
Co1B N4B C17B C19B 38.3(5) . .
C16B N4B C17B C18B 90.9(4) . .
Co1B N4B C17B C18B -82.5(4) . .
