# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Jing Li'
_publ_contact_author_email       JINGLI@RUTGERS.EDU

_publ_section_title              
;
Unique gas and hydrocarbon adsorption in a highly
porous metal-organic framework made of extended aliphatic ligands
;
loop_
_publ_author_name
'Jing Li.'
'Wenhua Bi.'
'Matthew J. Eibling'
'Thomas J Emge'
'JeongYong Lee.'
;
Kunhao Li
;
'David H. Olson'

# end Validation Reply Form

data_kl6-59bb
_database_code_depnum_ccdc_archive 'CCDC 698828'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Co C13 H18 N O4), 3.5(C3 H7 N O)'
_chemical_formula_sum            'C36.5 H60.5 Co2 N5.5 O11.5'
_chemical_formula_weight         878.26

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(2)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-y, -x, -z'

_cell_length_a                   15.2597(6)
_cell_length_b                   15.2597(6)
_cell_length_c                   19.0917(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4445.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5509
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      32.04

_exptl_crystal_description       lathe
_exptl_crystal_colour            dark_violet
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9095
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'

_exptl_special_details           
;
Crystal was sealed in a capillary.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47149
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.28
_reflns_number_total             5522
_reflns_number_gt                2576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(13)
_refine_ls_number_reflns         5522
_refine_ls_number_parameters     335
_refine_ls_number_restraints     805
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.17882(4) 0.0250(2) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 0.32127(4) 0.0253(2) Uani 1 2 d S . .
N1 N 0.5000 0.5000 0.0673(2) 0.0279(15) Uani 1 2 d SDU . .
N2 N 0.5000 0.5000 0.4315(3) 0.0322(16) Uani 1 2 d SDU . .
O1 O 0.3921(3) 0.4242(3) 0.19243(18) 0.0504(13) Uani 1 1 d U A .
O2 O 0.3936(3) 0.4221(3) 0.30970(17) 0.0519(13) Uani 1 1 d U A .
O3 O 0.4239(3) 0.6086(3) 0.19135(17) 0.0471(12) Uani 1 1 d U B .
O4 O 0.4228(3) 0.6063(3) 0.30711(18) 0.0514(13) Uani 1 1 d U B .
C1 C 0.3640(3) 0.3991(3) 0.2507(3) 0.0388(11) Uani 1 1 d DU . .
C3 C 0.3980(3) 0.6363(3) 0.2507(3) 0.0326(10) Uani 1 1 d U . .
C11 C 0.5822(6) 0.5322(9) 0.0384(6) 0.056(3) Uani 0.50 1 d PDU . .
H11A H 0.6305 0.5000 0.0590 0.068 Uiso 0.50 1 calc PR . .
H11B H 0.5892 0.5935 0.0506 0.068 Uiso 0.50 1 calc PR . .
C12 C 0.4291(8) 0.5608(8) 0.0406(5) 0.058(3) Uani 0.50 1 d PDU . .
H12A H 0.4343 0.6176 0.0631 0.069 Uiso 0.50 1 calc PR . .
H12B H 0.3718 0.5369 0.0517 0.069 Uiso 0.50 1 calc PR . .
C13 C 0.4777(8) 0.4149(5) 0.0407(5) 0.043(3) Uani 0.50 1 d PDU . .
H13A H 0.4232 0.3954 0.0617 0.052 Uiso 0.50 1 calc PR . .
H13B H 0.5231 0.3733 0.0532 0.052 Uiso 0.50 1 calc PR . .
C21 C 0.4771(9) 0.5861(6) 0.4589(6) 0.051(3) Uani 0.50 1 d PDU . .
H21A H 0.4226 0.6059 0.4380 0.062 Uiso 0.50 1 calc PR . .
H21B H 0.5226 0.6279 0.4471 0.062 Uiso 0.50 1 calc PR . .
C22 C 0.4281(9) 0.4404(9) 0.4589(5) 0.066(3) Uani 0.50 1 d PDU . .
H22A H 0.4312 0.3839 0.4357 0.080 Uiso 0.50 1 calc PR . .
H22B H 0.3712 0.4660 0.4492 0.080 Uiso 0.50 1 calc PR . .
C23 C 0.5802(7) 0.4669(10) 0.4597(7) 0.065(4) Uani 0.50 1 d PDU . .
H23A H 0.6289 0.4977 0.4383 0.078 Uiso 0.50 1 calc PR . .
H23B H 0.5856 0.4053 0.4477 0.078 Uiso 0.50 1 calc PR . .
C2A C 0.2884(4) 0.3324(4) 0.2488(4) 0.0346(10) Uani 0.75 1 d PDU A 1
C31A C 0.2196(4) 0.3505(5) 0.3047(4) 0.0408(15) Uani 0.75 1 d PDU . 1
H31A H 0.1959 0.4089 0.2984 0.049 Uiso 0.75 1 calc PR . 1
H31B H 0.2464 0.3476 0.3507 0.049 Uiso 0.75 1 calc PR . 1
C32A C 0.3307(5) 0.2419(4) 0.2653(4) 0.0522(19) Uani 0.75 1 d PDU . 1
H32A H 0.3693 0.2246 0.2273 0.063 Uiso 0.75 1 calc PR . 1
H32B H 0.3650 0.2455 0.3079 0.063 Uiso 0.75 1 calc PR . 1
C33A C 0.2473(5) 0.3267(6) 0.1769(4) 0.068(2) Uani 0.75 1 d PDU . 1
H33A H 0.2921 0.3164 0.1418 0.082 Uiso 0.75 1 calc PR . 1
H33B H 0.2176 0.3812 0.1658 0.082 Uiso 0.75 1 calc PR . 1
C2B C 0.2915(8) 0.3291(8) 0.2511(8) 0.0346(10) Uani 0.25 1 d PDU A 2
C34B C 0.2710(12) 0.3006(13) 0.3258(7) 0.055(4) Uani 0.25 1 d PDU . 2
H34A H 0.2705 0.3508 0.3570 0.066 Uiso 0.25 1 calc PR . 2
H34B H 0.3146 0.2592 0.3424 0.066 Uiso 0.25 1 calc PR . 2
C35B C 0.3183(13) 0.2456(11) 0.2107(10) 0.053(4) Uani 0.25 1 d PDU . 2
H35A H 0.3781 0.2296 0.2222 0.064 Uiso 0.25 1 calc PR . 2
H35B H 0.3147 0.2559 0.1606 0.064 Uiso 0.25 1 calc PR . 2
C36B C 0.2080(12) 0.3641(11) 0.2198(10) 0.055(4) Uani 0.25 1 d PDU . 2
H36A H 0.2212 0.4000 0.1792 0.066 Uiso 0.25 1 calc PR . 2
H36B H 0.1774 0.4001 0.2538 0.066 Uiso 0.25 1 calc PR . 2
C4A C 0.3298(6) 0.7076(6) 0.2505(4) 0.0356(10) Uani 0.75 1 d PDU B 1
C41A C 0.3558(6) 0.7818(6) 0.2002(5) 0.068(3) Uani 0.75 1 d PDU . 1
H41A H 0.3676 0.7578 0.1542 0.082 Uiso 0.75 1 calc PR . 1
H41B H 0.4087 0.8100 0.2170 0.082 Uiso 0.75 1 calc PR . 1
C42A C 0.2431(6) 0.6743(6) 0.2260(5) 0.065(2) Uani 0.75 1 d PDU . 1
H42A H 0.2282 0.6219 0.2522 0.078 Uiso 0.75 1 calc PR . 1
H42B H 0.2475 0.6582 0.1770 0.078 Uiso 0.75 1 calc PR . 1
C43A C 0.3189(6) 0.7502(5) 0.3224(3) 0.064(3) Uani 0.75 1 d PDU . 1
H43A H 0.3754 0.7717 0.3380 0.077 Uiso 0.75 1 calc PR . 1
H43B H 0.2997 0.7060 0.3556 0.077 Uiso 0.75 1 calc PR . 1
C4B C 0.3317(17) 0.7130(16) 0.2485(9) 0.0356(10) Uani 0.25 1 d PDU B 2
C44B C 0.3220(12) 0.7564(13) 0.1770(8) 0.041(4) Uani 0.25 1 d PDU . 2
H44A H 0.3274 0.7130 0.1401 0.049 Uiso 0.25 1 calc PR . 2
H44B H 0.3674 0.8002 0.1705 0.049 Uiso 0.25 1 calc PR . 2
C45B C 0.2453(14) 0.6711(12) 0.2679(9) 0.043(4) Uani 0.25 1 d PDU . 2
H45A H 0.2533 0.6306 0.3065 0.052 Uiso 0.25 1 calc PR . 2
H45B H 0.2218 0.6390 0.2283 0.052 Uiso 0.25 1 calc PR . 2
C46B C 0.3503(13) 0.7852(12) 0.3020(9) 0.040(4) Uani 0.25 1 d PDU . 2
H46A H 0.4118 0.8014 0.3010 0.049 Uiso 0.25 1 calc PR . 2
H46B H 0.3355 0.7657 0.3489 0.049 Uiso 0.25 1 calc PR . 2
O51A O 0.2542(8) 0.1190(9) 0.0006(7) 0.158(2) Uiso 0.46 1 d PDU C 1
C51A C 0.3276(9) 0.1505(10) 0.0124(8) 0.158(2) Uiso 0.46 1 d PDU C 1
H51A H 0.3451 0.1984 -0.0142 0.189 Uiso 0.46 1 calc PR C 1
N51A N 0.3829(10) 0.1206(10) 0.0602(10) 0.158(2) Uiso 0.46 1 d PDU C 1
C52A C 0.3621(12) 0.0417(10) 0.1004(10) 0.158(2) Uiso 0.46 1 d PDU C 1
H52A H 0.4097 0.0284 0.1314 0.236 Uiso 0.46 1 calc PR C 1
H52B H 0.3531 -0.0065 0.0689 0.236 Uiso 0.46 1 calc PR C 1
H52C H 0.3098 0.0514 0.1272 0.236 Uiso 0.46 1 calc PR C 1
C53A C 0.4564(10) 0.1736(12) 0.0840(10) 0.158(2) Uiso 0.46 1 d PDU C 1
H53A H 0.4901 0.1411 0.1176 0.236 Uiso 0.46 1 calc PR C 1
H53B H 0.4347 0.2263 0.1054 0.236 Uiso 0.46 1 calc PR C 1
H53C H 0.4927 0.1885 0.0448 0.236 Uiso 0.46 1 calc PR C 1
O51B O 0.3266(11) 0.2385(8) 0.0068(9) 0.158(2) Uiso 0.38 1 d PDU D 2
C51B C 0.3900(9) 0.1970(9) 0.0305(11) 0.158(2) Uiso 0.38 1 d PDU D 2
H51B H 0.4452 0.2224 0.0269 0.189 Uiso 0.38 1 calc PR D 2
N51B N 0.3842(12) 0.1189(10) 0.0608(12) 0.158(2) Uiso 0.38 1 d PDU D 2
C52B C 0.3065(12) 0.0649(10) 0.0508(14) 0.158(2) Uiso 0.38 1 d PDU D 2
H52D H 0.3128 0.0114 0.0767 0.236 Uiso 0.38 1 calc PR D 2
H52E H 0.2998 0.0517 0.0019 0.236 Uiso 0.38 1 calc PR D 2
H52F H 0.2558 0.0960 0.0672 0.236 Uiso 0.38 1 calc PR D 2
C53B C 0.4473(13) 0.0912(13) 0.1142(11) 0.158(2) Uiso 0.38 1 d PDU D 2
H53D H 0.4328 0.0332 0.1300 0.236 Uiso 0.38 1 calc PR D 2
H53E H 0.4453 0.1310 0.1530 0.236 Uiso 0.38 1 calc PR D 2
H53F H 0.5052 0.0910 0.0945 0.236 Uiso 0.38 1 calc PR D 2
O61C O 0.2580(16) 0.7420(16) 0.0000 0.235(4) Uiso 0.20 1 d PDU E 1
C61C C 0.2289(16) 0.6702(16) 0.019(2) 0.235(4) Uiso 0.20 1 d PDU E 1
H61C H 0.2639 0.6210 0.0122 0.282 Uiso 0.20 1 calc PR E 1
N61C N 0.1506(17) 0.6588(19) 0.048(2) 0.235(4) Uiso 0.20 1 d PDU E 1
C62C C 0.0834(19) 0.726(3) 0.041(3) 0.235(4) Uiso 0.20 1 d PDU E 1
H62G H 0.0280 0.7023 0.0563 0.353 Uiso 0.20 1 calc PR E 1
H62H H 0.0794 0.7438 -0.0066 0.353 Uiso 0.20 1 calc PR E 1
H62I H 0.0984 0.7751 0.0701 0.353 Uiso 0.20 1 calc PR E 1
C63C C 0.129(3) 0.577(2) 0.083(3) 0.235(4) Uiso 0.20 1 d PDU E 1
H63G H 0.0675 0.5774 0.0956 0.353 Uiso 0.20 1 calc PR E 1
H63H H 0.1632 0.5715 0.1252 0.353 Uiso 0.20 1 calc PR E 1
H63I H 0.1404 0.5288 0.0528 0.353 Uiso 0.20 1 calc PR E 1
O61B O 0.1927(16) 0.6175(10) 0.009(2) 0.235(4) Uiso 0.28 1 d PDU F 2
C61B C 0.1810(12) 0.6973(10) 0.009(3) 0.235(4) Uiso 0.28 1 d PDU F 2
H61B H 0.1241 0.7176 0.0154 0.282 Uiso 0.28 1 calc PR F 2
N61B N 0.2436(11) 0.7564(11) 0.0000 0.235(4) Uiso 0.28 1 d PDU F 2
C62B C 0.3331(12) 0.7301(18) -0.017(3) 0.235(4) Uiso 0.28 1 d PDU F 2
H62D H 0.3640 0.7789 -0.0365 0.353 Uiso 0.28 1 calc PR F 2
H62E H 0.3320 0.6826 -0.0495 0.353 Uiso 0.28 1 calc PR F 2
H62F H 0.3622 0.7115 0.0255 0.353 Uiso 0.28 1 calc PR F 2
C63B C 0.2241(19) 0.8498(10) 0.000(3) 0.235(4) Uiso 0.28 1 d PDU F 2
H63D H 0.2759 0.8821 -0.0118 0.353 Uiso 0.28 1 calc PR F 2
H63E H 0.2044 0.8670 0.0459 0.353 Uiso 0.28 1 calc PR F 2
H63F H 0.1789 0.8619 -0.0335 0.353 Uiso 0.28 1 calc PR F 2
O61A O 0.0000 0.5000 0.2580(8) 0.235(4) Uiso 0.43 1 d PDU G 3
C61A C 0.0231(18) 0.5315(16) 0.2019(8) 0.235(4) Uiso 0.43 1 d PDU G 3
H61A H 0.0590 0.5807 0.2030 0.282 Uiso 0.43 1 calc PR G 3
N61A N 0.0000 0.5000 0.1391(8) 0.235(4) Uiso 0.43 1 d PDU G 3
C62A C -0.0755(14) 0.4425(17) 0.1329(8) 0.235(4) Uiso 0.43 1 d PDU G 3
H62A H -0.1035 0.4520 0.0885 0.353 Uiso 0.43 1 calc PR G 3
H62B H -0.1162 0.4549 0.1700 0.353 Uiso 0.43 1 calc PR G 3
H62C H -0.0567 0.3826 0.1361 0.353 Uiso 0.43 1 calc PR G 3
C63A C 0.0235(16) 0.5522(13) 0.0768(8) 0.235(4) Uiso 0.43 1 d PDU G 3
H63A H -0.0051 0.5283 0.0363 0.353 Uiso 0.43 1 calc PR G 3
H63B H 0.0859 0.5506 0.0701 0.353 Uiso 0.43 1 calc PR G 3
H63C H 0.0051 0.6118 0.0835 0.353 Uiso 0.43 1 calc PR G 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0295(5) 0.0272(5) 0.0182(4) 0.000 0.000 0.0006(4)
Co2 0.0310(5) 0.0276(5) 0.0174(4) 0.000 0.000 0.0004(4)
N1 0.037(3) 0.032(3) 0.014(2) 0.000 0.000 -0.002(2)
N2 0.037(4) 0.038(4) 0.021(3) 0.000 0.000 -0.008(3)
O1 0.055(3) 0.063(3) 0.0339(18) 0.010(2) 0.001(2) -0.027(2)
O2 0.053(3) 0.067(3) 0.0358(19) -0.005(2) 0.002(2) -0.028(2)
O3 0.062(3) 0.046(3) 0.0326(18) -0.003(2) 0.007(2) 0.024(2)
O4 0.069(3) 0.047(3) 0.0380(19) 0.002(2) -0.001(2) 0.029(2)
C1 0.040(3) 0.041(3) 0.036(3) 0.000(3) 0.004(3) -0.015(2)
C3 0.037(2) 0.032(2) 0.029(2) 0.001(3) 0.004(3) 0.0043(19)
C11 0.039(5) 0.101(9) 0.029(5) -0.005(6) -0.012(5) -0.030(6)
C12 0.072(7) 0.084(8) 0.017(4) -0.008(6) -0.013(5) 0.036(6)
C13 0.087(8) 0.032(5) 0.010(4) -0.007(4) -0.005(5) -0.011(5)
C21 0.094(9) 0.043(6) 0.016(4) -0.002(4) 0.005(6) 0.018(6)
C22 0.088(8) 0.096(8) 0.015(4) -0.003(6) 0.004(6) -0.050(7)
C23 0.050(6) 0.105(9) 0.041(6) -0.003(7) 0.007(6) 0.038(7)
C2A 0.037(2) 0.035(2) 0.031(2) -0.001(3) -0.001(3) -0.0171(18)
C31A 0.039(3) 0.040(4) 0.043(3) -0.014(3) 0.010(3) -0.024(3)
C32A 0.041(4) 0.040(4) 0.076(5) -0.010(4) 0.000(4) -0.006(3)
C33A 0.072(5) 0.082(6) 0.051(4) 0.022(4) -0.028(4) -0.037(4)
C2B 0.037(2) 0.035(2) 0.031(2) -0.001(3) -0.001(3) -0.0171(18)
C34B 0.064(8) 0.055(8) 0.046(7) -0.017(6) -0.001(7) -0.031(7)
C35B 0.056(8) 0.040(7) 0.064(8) -0.023(7) 0.009(8) -0.005(6)
C36B 0.060(7) 0.047(8) 0.059(8) 0.006(7) -0.007(7) -0.014(6)
C4A 0.045(2) 0.035(2) 0.027(2) -0.001(3) 0.002(3) 0.0088(19)
C41A 0.054(5) 0.064(5) 0.087(6) 0.025(5) 0.017(5) 0.008(4)
C42A 0.055(4) 0.038(4) 0.101(6) 0.002(4) -0.013(5) 0.005(3)
C43A 0.085(6) 0.076(6) 0.032(4) -0.002(4) -0.010(4) 0.061(5)
C4B 0.045(2) 0.035(2) 0.027(2) -0.001(3) 0.002(3) 0.0088(19)
C44B 0.036(8) 0.045(8) 0.041(7) 0.010(6) 0.006(7) 0.005(7)
C45B 0.048(7) 0.028(7) 0.053(9) 0.003(7) 0.000(7) 0.011(6)
C46B 0.037(8) 0.036(8) 0.048(8) -0.010(7) -0.022(7) 0.014(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.029(4) 3_665 ?
Co1 O1 2.029(4) . ?
Co1 O3 2.037(4) . ?
Co1 O3 2.037(4) 3_665 ?
Co1 N1 2.130(5) . ?
Co1 Co2 2.7196(7) . ?
Co2 O4 2.022(4) 3_665 ?
Co2 O4 2.022(4) . ?
Co2 O2 2.025(4) . ?
Co2 O2 2.025(4) 3_665 ?
Co2 N2 2.105(5) . ?
N1 C13 1.435(7) . ?
N1 C11 1.455(8) . ?
N1 C12 1.513(7) . ?
N2 C23 1.430(9) . ?
N2 C21 1.456(8) . ?
N2 C22 1.517(8) . ?
O1 C1 1.252(6) . ?
O2 C1 1.263(6) . ?
O3 C3 1.273(5) . ?
O4 C3 1.230(5) . ?
C1 C2B 1.538(9) . ?
C1 C2A 1.539(6) . ?
C3 C4A 1.506(11) . ?
C3 C4B 1.55(3) . ?
C11 C13 1.519(12) 8_665 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.567(18) 8_665 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C11 1.519(12) 8_665 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C21 C23 1.565(13) 6_556 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C22 1.593(19) 6_556 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C21 1.565(13) 6_556 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C2A C33A 1.510(7) . ?
C2A C31A 1.524(7) . ?
C2A C32A 1.556(7) . ?
C31A C41A 1.558(8) 5_545 ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A C42A 1.536(9) 5_545 ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A C43A 1.545(8) 5_545 ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C2B C36B 1.506(9) . ?
C2B C34B 1.523(9) . ?
C2B C35B 1.544(9) . ?
C34B C44B 1.573(13) 5_545 ?
C34B H34A 0.9700 . ?
C34B H34B 0.9700 . ?
C35B C45B 1.550(13) 5_545 ?
C35B H35A 0.9700 . ?
C35B H35B 0.9700 . ?
C36B C46B 1.554(13) 5_545 ?
C36B H36A 0.9700 . ?
C36B H36B 0.9700 . ?
C4A C42A 1.492(9) . ?
C4A C43A 1.529(9) . ?
C4A C41A 1.537(9) . ?
C41A C31A 1.558(8) 5 ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A C32A 1.536(9) 5 ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C43A C33A 1.545(8) 5 ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C4B C45B 1.510(15) . ?
C4B C44B 1.525(15) . ?
C4B C46B 1.529(15) . ?
C44B C34B 1.573(13) 5 ?
C44B H44A 0.9700 . ?
C44B H44B 0.9700 . ?
C45B C35B 1.550(13) 5 ?
C45B H45A 0.9700 . ?
C45B H45B 0.9700 . ?
C46B C36B 1.554(13) 5 ?
C46B H46A 0.9700 . ?
C46B H46B 0.9700 . ?
O51A C51A 1.240(4) . ?
C51A N51A 1.325(4) . ?
C51A H51A 0.9300 . ?
N51A C53A 1.456(5) . ?
N51A C52A 1.462(5) . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
O51B C51B 1.242(5) . ?
C51B N51B 1.327(4) . ?
C51B H51B 0.9300 . ?
N51B C52B 1.455(5) . ?
N51B C53B 1.465(5) . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
O61C C61C 1.236(5) . ?
C61C N61C 1.332(5) . ?
C61C H61C 0.9300 . ?
N61C C62C 1.452(5) . ?
N61C C63C 1.454(4) . ?
C62C H62G 0.9600 . ?
C62C H62H 0.9600 . ?
C62C H62I 0.9600 . ?
C63C H63G 0.9600 . ?
C63C H63H 0.9600 . ?
C63C H63I 0.9600 . ?
O61B C61B 1.231(5) . ?
C61B N61B 1.325(4) . ?
C61B H61B 0.9300 . ?
N61B C63B 1.456(4) . ?
N61B C62B 1.458(5) . ?
C62B H62D 0.9600 . ?
C62B H62E 0.9600 . ?
C62B H62F 0.9600 . ?
C63B H63D 0.9600 . ?
C63B H63E 0.9600 . ?
C63B H63F 0.9600 . ?
O61A C61A 1.226(4) . ?
C61A N61A 1.339(5) . ?
C61A H61A 0.9300 . ?
N61A C62A 1.453(5) . ?
N61A C63A 1.476(4) . ?
C62A H62A 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C63A H63A 0.9600 . ?
C63A H63B 0.9600 . ?
C63A H63C 0.9600 . ?

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
O1 Co1 O1 165.3(2) 3_665 . ?
O1 Co1 O3 89.08(14) 3_665 . ?
O1 Co1 O3 89.20(14) . . ?
O1 Co1 O3 89.20(14) 3_665 3_665 ?
O1 Co1 O3 89.08(14) . 3_665 ?
O3 Co1 O3 166.51(19) . 3_665 ?
O1 Co1 N1 97.36(10) 3_665 . ?
O1 Co1 N1 97.36(10) . . ?
O3 Co1 N1 96.74(10) . . ?
O3 Co1 N1 96.74(10) 3_665 . ?
O1 Co1 Co2 82.64(10) 3_665 . ?
O1 Co1 Co2 82.64(10) . . ?
O3 Co1 Co2 83.26(10) . . ?
O3 Co1 Co2 83.26(10) 3_665 . ?
N1 Co1 Co2 180.0 . . ?
O4 Co2 O4 164.6(2) 3_665 . ?
O4 Co2 O2 88.95(14) 3_665 . ?
O4 Co2 O2 89.38(14) . . ?
O4 Co2 O2 89.38(14) 3_665 3_665 ?
O4 Co2 O2 88.95(14) . 3_665 ?
O2 Co2 O2 167.48(19) . 3_665 ?
O4 Co2 N2 97.68(10) 3_665 . ?
O4 Co2 N2 97.68(10) . . ?
O2 Co2 N2 96.26(10) . . ?
O2 Co2 N2 96.26(10) 3_665 . ?
O4 Co2 Co1 82.32(10) 3_665 . ?
O4 Co2 Co1 82.32(10) . . ?
O2 Co2 Co1 83.74(10) . . ?
O2 Co2 Co1 83.74(10) 3_665 . ?
N2 Co2 Co1 180.0 . . ?
C13 N1 C11 112.1(5) . . ?
C13 N1 C12 105.4(6) . . ?
C11 N1 C12 106.4(6) . . ?
C13 N1 Co1 110.7(4) . . ?
C11 N1 Co1 112.2(5) . . ?
C12 N1 Co1 109.6(4) . . ?
C23 N2 C21 112.9(6) . . ?
C23 N2 C22 106.1(6) . . ?
C21 N2 C22 104.1(6) . . ?
C23 N2 Co2 112.1(6) . . ?
C21 N2 Co2 111.0(5) . . ?
C22 N2 Co2 110.1(4) . . ?
C1 O1 Co1 124.5(3) . . ?
C1 O2 Co2 123.1(3) . . ?
C3 O3 Co1 123.5(3) . . ?
C3 O4 Co2 126.5(3) . . ?
O2 C1 O1 125.8(4) . . ?
O2 C1 C2B 116.4(7) . . ?
O1 C1 C2B 117.6(7) . . ?
O2 C1 C2A 118.2(5) . . ?
O1 C1 C2A 116.0(5) . . ?
C2B C1 C2A 3.0(7) . . ?
O4 C3 O3 124.1(4) . . ?
O4 C3 C4A 119.0(5) . . ?
O3 C3 C4A 116.9(5) . . ?
O4 C3 C4B 120.5(8) . . ?
O3 C3 C4B 115.5(8) . . ?
C4A C3 C4B 3.2(10) . . ?
N1 C11 C13 111.6(8) . 8_665 ?
N1 C11 H11A 109.3 . . ?
C13 C11 H11A 109.3 8_665 . ?
N1 C11 H11B 109.3 . . ?
C13 C11 H11B 109.3 8_665 . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C12 108.8(4) . 8_665 ?
N1 C12 H12A 109.9 . . ?
C12 C12 H12A 109.9 8_665 . ?
N1 C12 H12B 109.9 . . ?
C12 C12 H12B 109.9 8_665 . ?
H12A C12 H12B 108.3 . . ?
N1 C13 C11 110.4(8) . 8_665 ?
N1 C13 H13A 109.6 . . ?
C11 C13 H13A 109.6 8_665 . ?
N1 C13 H13B 109.6 . . ?
C11 C13 H13B 109.6 8_665 . ?
H13A C13 H13B 108.1 . . ?
N2 C21 C23 109.2(8) . 6_556 ?
N2 C21 H21A 109.8 . . ?
C23 C21 H21A 109.8 6_556 . ?
N2 C21 H21B 109.8 . . ?
C23 C21 H21B 109.8 6_556 . ?
H21A C21 H21B 108.3 . . ?
N2 C22 C22 108.9(5) . 6_556 ?
N2 C22 H22A 109.9 . . ?
C22 C22 H22A 109.9 6_556 . ?
N2 C22 H22B 109.9 . . ?
C22 C22 H22B 109.9 6_556 . ?
H22A C22 H22B 108.3 . . ?
N2 C23 C21 112.8(9) . 6_556 ?
N2 C23 H23A 109.0 . . ?
C21 C23 H23A 109.0 6_556 . ?
N2 C23 H23B 109.0 . . ?
C21 C23 H23B 109.0 6_556 . ?
H23A C23 H23B 107.8 . . ?
C33A C2A C31A 111.2(6) . . ?
C33A C2A C1 111.8(6) . . ?
C31A C2A C1 112.4(5) . . ?
C33A C2A C32A 107.8(6) . . ?
C31A C2A C32A 107.7(5) . . ?
C1 C2A C32A 105.7(5) . . ?
C2A C31A C41A 110.1(6) . 5_545 ?
C2A C31A H31A 109.6 . . ?
C41A C31A H31A 109.6 5_545 . ?
C2A C31A H31B 109.6 . . ?
C41A C31A H31B 109.6 5_545 . ?
H31A C31A H31B 108.2 . . ?
C42A C32A C2A 108.3(6) 5_545 . ?
C42A C32A H32A 110.0 5_545 . ?
C2A C32A H32A 110.0 . . ?
C42A C32A H32B 110.0 5_545 . ?
C2A C32A H32B 110.0 . . ?
H32A C32A H32B 108.4 . . ?
C2A C33A C43A 107.9(6) . 5_545 ?
C2A C33A H33A 110.1 . . ?
C43A C33A H33A 110.1 5_545 . ?
C2A C33A H33B 110.1 . . ?
C43A C33A H33B 110.1 5_545 . ?
H33A C33A H33B 108.4 . . ?
C36B C2B C34B 107.5(9) . . ?
C36B C2B C1 111.1(12) . . ?
C34B C2B C1 110.5(11) . . ?
C36B C2B C35B 108.6(9) . . ?
C34B C2B C35B 106.7(9) . . ?
C1 C2B C35B 112.3(12) . . ?
C2B C34B C44B 106.0(11) . 5_545 ?
C2B C34B H34A 110.5 . . ?
C44B C34B H34A 110.5 5_545 . ?
C2B C34B H34B 110.5 . . ?
C44B C34B H34B 110.5 5_545 . ?
H34A C34B H34B 108.7 . . ?
C2B C35B C45B 107.9(12) . 5_545 ?
C2B C35B H35A 110.1 . . ?
C45B C35B H35A 110.1 5_545 . ?
C2B C35B H35B 110.1 . . ?
C45B C35B H35B 110.1 5_545 . ?
H35A C35B H35B 108.4 . . ?
C2B C36B C46B 108.4(12) . 5_545 ?
C2B C36B H36A 110.0 . . ?
C46B C36B H36A 110.0 5_545 . ?
C2B C36B H36B 110.0 . . ?
C46B C36B H36B 110.0 5_545 . ?
H36A C36B H36B 108.4 . . ?
C42A C4A C3 111.7(7) . . ?
C42A C4A C43A 109.3(7) . . ?
C3 C4A C43A 112.3(7) . . ?
C42A C4A C41A 106.5(7) . . ?
C3 C4A C41A 110.8(7) . . ?
C43A C4A C41A 106.0(7) . . ?
C4A C41A C31A 110.1(7) . 5 ?
C4A C41A H41A 109.6 . . ?
C31A C41A H41A 109.6 5 . ?
C4A C41A H41B 109.6 . . ?
C31A C41A H41B 109.6 5 . ?
H41A C41A H41B 108.2 . . ?
C4A C42A C32A 112.8(7) . 5 ?
C4A C42A H42A 109.0 . . ?
C32A C42A H42A 109.0 5 . ?
C4A C42A H42B 109.0 . . ?
C32A C42A H42B 109.0 5 . ?
H42A C42A H42B 107.8 . . ?
C4A C43A C33A 113.5(7) . 5 ?
C4A C43A H43A 108.9 . . ?
C33A C43A H43A 108.9 5 . ?
C4A C43A H43B 108.9 . . ?
C33A C43A H43B 108.9 5 . ?
H43A C43A H43B 107.7 . . ?
C45B C4B C44B 108.6(13) . . ?
C45B C4B C46B 107.7(13) . . ?
C44B C4B C46B 107.6(13) . . ?
C45B C4B C3 104.2(16) . . ?
C44B C4B C3 114.6(15) . . ?
C46B C4B C3 113.9(15) . . ?
C4B C44B C34B 107.7(14) . 5 ?
C4B C44B H44A 110.2 . . ?
C34B C44B H44A 110.2 5 . ?
C4B C44B H44B 110.2 . . ?
C34B C44B H44B 110.2 5 . ?
H44A C44B H44B 108.5 . . ?
C4B C45B C35B 107.5(15) . 5 ?
C4B C45B H45A 110.2 . . ?
C35B C45B H45A 110.2 5 . ?
C4B C45B H45B 110.2 . . ?
C35B C45B H45B 110.2 5 . ?
H45A C45B H45B 108.5 . . ?
C4B C46B C36B 105.9(14) . 5 ?
C4B C46B H46A 110.6 . . ?
C36B C46B H46A 110.6 5 . ?
C4B C46B H46B 110.6 . . ?
C36B C46B H46B 110.6 5 . ?
H46A C46B H46B 108.7 . . ?
O51A C51A N51A 124.6(5) . . ?
O51A C51A H51A 117.7 . . ?
N51A C51A H51A 117.7 . . ?
C51A N51A C53A 120.9(5) . . ?
C51A N51A C52A 120.5(4) . . ?
C53A N51A C52A 117.5(5) . . ?
N51A C52A H52A 109.5 . . ?
N51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
N51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N51A C53A H53A 109.5 . . ?
N51A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
N51A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
O51B C51B N51B 124.4(6) . . ?
O51B C51B H51B 117.8 . . ?
N51B C51B H51B 117.8 . . ?
C51B N51B C52B 120.4(4) . . ?
C51B N51B C53B 121.2(5) . . ?
C52B N51B C53B 117.6(5) . . ?
N51B C52B H52D 109.5 . . ?
N51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
N51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
N51B C53B H53D 109.5 . . ?
N51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
N51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
O61C C61C N61C 124.2(7) . . ?
O61C C61C H61C 117.9 . . ?
N61C C61C H61C 117.9 . . ?
C61C N61C C62C 120.2(5) . . ?
C61C N61C C63C 120.9(5) . . ?
C62C N61C C63C 118.7(4) . . ?
N61C C62C H62G 109.5 . . ?
N61C C62C H62H 109.5 . . ?
H62G C62C H62H 109.5 . . ?
N61C C62C H62I 109.5 . . ?
H62G C62C H62I 109.5 . . ?
H62H C62C H62I 109.5 . . ?
N61C C63C H63G 109.5 . . ?
N61C C63C H63H 109.5 . . ?
H63G C63C H63H 109.5 . . ?
N61C C63C H63I 109.5 . . ?
H63G C63C H63I 109.5 . . ?
H63H C63C H63I 109.5 . . ?
O61B C61B N61B 124.6(5) . . ?
O61B C61B H61B 117.7 . . ?
N61B C61B H61B 117.7 . . ?
C61B N61B C63B 121.2(4) . . ?
C61B N61B C62B 121.1(4) . . ?
C63B N61B C62B 117.5(4) . . ?
N61B C62B H62D 109.5 . . ?
N61B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
N61B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
N61B C63B H63D 109.5 . . ?
N61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
N61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
O61A C61A N61A 124.4(6) . . ?
O61A C61A H61A 117.8 . . ?
N61A C61A H61A 117.8 . . ?
C61A N61A C62A 119.9(5) . . ?
C61A N61A C63A 117.6(5) . . ?
C62A N61A C63A 117.0(5) . . ?
N61A C62A H62A 109.5 . . ?
N61A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
N61A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
N61A C63A H63A 109.5 . . ?
N61A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
N61A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?

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
O1 Co1 Co2 O4 -89.1(3) 3_665 . . 3_665 ?
O1 Co1 Co2 O4 90.9(3) . . . 3_665 ?
O3 Co1 Co2 O4 -179.0(2) . . . 3_665 ?
O3 Co1 Co2 O4 1.0(2) 3_665 . . 3_665 ?
O1 Co1 Co2 O4 90.9(3) 3_665 . . . ?
O1 Co1 Co2 O4 -89.1(3) . . . . ?
O3 Co1 Co2 O4 1.0(2) . . . . ?
O3 Co1 Co2 O4 -179.0(2) 3_665 . . . ?
O1 Co1 Co2 O2 -178.9(2) 3_665 . . . ?
O1 Co1 Co2 O2 1.1(2) . . . . ?
O3 Co1 Co2 O2 91.2(2) . . . . ?
O3 Co1 Co2 O2 -88.8(2) 3_665 . . . ?
O1 Co1 Co2 O2 1.1(2) 3_665 . . 3_665 ?
O1 Co1 Co2 O2 -178.9(2) . . . 3_665 ?
O3 Co1 Co2 O2 -88.8(2) . . . 3_665 ?
O3 Co1 Co2 O2 91.2(2) 3_665 . . 3_665 ?
O1 Co1 N1 C13 139.8(5) 3_665 . . . ?
O1 Co1 N1 C13 -40.2(5) . . . . ?
O3 Co1 N1 C13 -130.3(5) . . . . ?
O3 Co1 N1 C13 49.7(5) 3_665 . . . ?
O1 Co1 N1 C11 13.7(6) 3_665 . . . ?
O1 Co1 N1 C11 -166.3(6) . . . . ?
O3 Co1 N1 C11 103.6(6) . . . . ?
O3 Co1 N1 C11 -76.4(6) 3_665 . . . ?
O1 Co1 N1 C12 -104.3(6) 3_665 . . . ?
O1 Co1 N1 C12 75.7(6) . . . . ?
O3 Co1 N1 C12 -14.4(6) . . . . ?
O3 Co1 N1 C12 165.6(6) 3_665 . . . ?
O4 Co2 N2 C23 31.6(7) 3_665 . . . ?
O4 Co2 N2 C23 -148.4(7) . . . . ?
O2 Co2 N2 C23 121.4(7) . . . . ?
O2 Co2 N2 C23 -58.6(7) 3_665 . . . ?
O4 Co2 N2 C21 158.9(6) 3_665 . . . ?
O4 Co2 N2 C21 -21.1(6) . . . . ?
O2 Co2 N2 C21 -111.3(6) . . . . ?
O2 Co2 N2 C21 68.7(6) 3_665 . . . ?
O4 Co2 N2 C22 -86.3(7) 3_665 . . . ?
O4 Co2 N2 C22 93.7(7) . . . . ?
O2 Co2 N2 C22 3.5(7) . . . . ?
O2 Co2 N2 C22 -176.5(7) 3_665 . . . ?
O1 Co1 O1 C1 -3.8(5) 3_665 . . . ?
O3 Co1 O1 C1 -87.1(5) . . . . ?
O3 Co1 O1 C1 79.6(5) 3_665 . . . ?
N1 Co1 O1 C1 176.2(5) . . . . ?
Co2 Co1 O1 C1 -3.8(5) . . . . ?
O4 Co2 O2 C1 -81.4(5) 3_665 . . . ?
O4 Co2 O2 C1 83.3(5) . . . . ?
O2 Co2 O2 C1 0.9(5) 3_665 . . . ?
N2 Co2 O2 C1 -179.1(5) . . . . ?
Co1 Co2 O2 C1 0.9(5) . . . . ?
O1 Co1 O3 C3 -87.0(4) 3_665 . . . ?
O1 Co1 O3 C3 78.4(4) . . . . ?
O3 Co1 O3 C3 -4.3(4) 3_665 . . . ?
N1 Co1 O3 C3 175.7(4) . . . . ?
Co2 Co1 O3 C3 -4.3(4) . . . . ?
O4 Co2 O4 C3 2.1(5) 3_665 . . . ?
O2 Co2 O4 C3 -81.7(5) . . . . ?
O2 Co2 O4 C3 85.9(5) 3_665 . . . ?
N2 Co2 O4 C3 -177.9(5) . . . . ?
Co1 Co2 O4 C3 2.1(5) . . . . ?
Co2 O2 C1 O1 -4.3(8) . . . . ?
Co2 O2 C1 C2B 171.2(7) . . . . ?
Co2 O2 C1 C2A 174.0(4) . . . . ?
Co1 O1 C1 O2 5.9(8) . . . . ?
Co1 O1 C1 C2B -169.5(7) . . . . ?
Co1 O1 C1 C2A -172.4(4) . . . . ?
Co2 O4 C3 O3 -6.2(8) . . . . ?
Co2 O4 C3 C4A 170.8(4) . . . . ?
Co2 O4 C3 C4B 174.1(9) . . . . ?
Co1 O3 C3 O4 7.4(7) . . . . ?
Co1 O3 C3 C4A -169.6(4) . . . . ?
Co1 O3 C3 C4B -172.8(9) . . . . ?
C13 N1 C11 C13 48.3(11) . . . 8_665 ?
C12 N1 C11 C13 -66.5(11) . . . 8_665 ?
Co1 N1 C11 C13 173.6(9) . . . 8_665 ?
C13 N1 C12 C12 -69.3(15) . . . 8_665 ?
C11 N1 C12 C12 50.0(15) . . . 8_665 ?
Co1 N1 C12 C12 171.6(12) . . . 8_665 ?
C11 N1 C13 C11 -60.1(10) . . . 8_665 ?
C12 N1 C13 C11 55.2(11) . . . 8_665 ?
Co1 N1 C13 C11 173.7(9) . . . 8_665 ?
C23 N2 C21 C23 -59.9(11) . . . 6_556 ?
C22 N2 C21 C23 54.8(12) . . . 6_556 ?
Co2 N2 C21 C23 173.2(10) . . . 6_556 ?
C23 N2 C22 C22 48.4(17) . . . 6_556 ?
C21 N2 C22 C22 -71.0(17) . . . 6_556 ?
Co2 N2 C22 C22 169.9(13) . . . 6_556 ?
C21 N2 C23 C21 46.6(13) . . . 6_556 ?
C22 N2 C23 C21 -66.8(13) . . . 6_556 ?
Co2 N2 C23 C21 172.9(10) . . . 6_556 ?
O2 C1 C2A C33A 167.3(6) . . . . ?
O1 C1 C2A C33A -14.2(8) . . . . ?
C2B C1 C2A C33A -138(13) . . . . ?
O2 C1 C2A C31A 41.6(8) . . . . ?
O1 C1 C2A C31A -140.0(6) . . . . ?
C2B C1 C2A C31A 97(13) . . . . ?
O2 C1 C2A C32A -75.7(7) . . . . ?
O1 C1 C2A C32A 102.7(6) . . . . ?
C2B C1 C2A C32A -21(13) . . . . ?
C33A C2A C31A C41A 53.2(9) . . . 5_545 ?
C1 C2A C31A C41A 179.3(7) . . . 5_545 ?
C32A C2A C31A C41A -64.6(8) . . . 5_545 ?
C33A C2A C32A C42A -67.9(9) . . . 5_545 ?
C31A C2A C32A C42A 52.1(9) . . . 5_545 ?
C1 C2A C32A C42A 172.4(7) . . . 5_545 ?
C31A C2A C33A C43A -61.0(8) . . . 5_545 ?
C1 C2A C33A C43A 172.6(6) . . . 5_545 ?
C32A C2A C33A C43A 56.9(8) . . . 5_545 ?
O2 C1 C2B C36B 118.4(11) . . . . ?
O1 C1 C2B C36B -65.8(12) . . . . ?
C2A C1 C2B C36B -8(12) . . . . ?
O2 C1 C2B C34B -0.8(13) . . . . ?
O1 C1 C2B C34B 175.0(9) . . . . ?
C2A C1 C2B C34B -127(13) . . . . ?
O2 C1 C2B C35B -119.8(10) . . . . ?
O1 C1 C2B C35B 56.0(12) . . . . ?
C2A C1 C2B C35B 114(13) . . . . ?
C36B C2B C34B C44B 39.5(15) . . . 5_545 ?
C1 C2B C34B C44B 160.9(12) . . . 5_545 ?
C35B C2B C34B C44B -76.8(14) . . . 5_545 ?
C36B C2B C35B C45B -73.1(16) . . . 5_545 ?
C34B C2B C35B C45B 42.4(16) . . . 5_545 ?
C1 C2B C35B C45B 163.6(15) . . . 5_545 ?
C34B C2B C36B C46B -78.3(15) . . . 5_545 ?
C1 C2B C36B C46B 160.6(14) . . . 5_545 ?
C35B C2B C36B C46B 36.7(17) . . . 5_545 ?
O4 C3 C4A C42A -107.2(8) . . . . ?
O3 C3 C4A C42A 70.0(8) . . . . ?
C4B C3 C4A C42A 135(17) . . . . ?
O4 C3 C4A C43A 15.9(9) . . . . ?
O3 C3 C4A C43A -166.9(6) . . . . ?
C4B C3 C4A C43A -102(16) . . . . ?
O4 C3 C4A C41A 134.2(7) . . . . ?
O3 C3 C4A C41A -48.6(8) . . . . ?
C4B C3 C4A C41A 16(16) . . . . ?
C42A C4A C41A C31A 53.0(10) . . . 5 ?
C3 C4A C41A C31A 174.6(7) . . . 5 ?
C43A C4A C41A C31A -63.3(10) . . . 5 ?
C3 C4A C42A C32A 172.1(8) . . . 5 ?
C43A C4A C42A C32A 47.3(11) . . . 5 ?
C41A C4A C42A C32A -66.8(11) . . . 5 ?
C42A C4A C43A C33A -58.5(10) . . . 5 ?
C3 C4A C43A C33A 177.0(7) . . . 5 ?
C41A C4A C43A C33A 55.9(10) . . . 5 ?
O4 C3 C4B C45B -74.2(12) . . . . ?
O3 C3 C4B C45B 106.1(11) . . . . ?
C4A C3 C4B C45B -11(16) . . . . ?
O4 C3 C4B C44B 167.3(10) . . . . ?
O3 C3 C4B C44B -12.4(15) . . . . ?
C4A C3 C4B C44B -129(17) . . . . ?
O4 C3 C4B C46B 42.8(15) . . . . ?
O3 C3 C4B C46B -136.9(10) . . . . ?
C4A C3 C4B C46B 106(16) . . . . ?
C45B C4B C44B C34B 39.7(19) . . . 5 ?
C46B C4B C44B C34B -76.6(18) . . . 5 ?
C3 C4B C44B C34B 155.7(15) . . . 5 ?
C44B C4B C45B C35B -74.7(18) . . . 5 ?
C46B C4B C45B C35B 41.5(19) . . . 5 ?
C3 C4B C45B C35B 162.8(14) . . . 5 ?
C45B C4B C46B C36B -78.1(18) . . . 5 ?
C44B C4B C46B C36B 38.8(19) . . . 5 ?
C3 C4B C46B C36B 167.0(16) . . . 5 ?
O51A C51A N51A C53A -163(2) . . . . ?
O51A C51A N51A C52A 4(3) . . . . ?
O51B C51B N51B C52B 18(3) . . . . ?
O51B C51B N51B C53B -151.6(19) . . . . ?
O61C C61C N61C C62C 18(6) . . . . ?
O61C C61C N61C C63C -166(4) . . . . ?
O61B C61B N61B C63B 180(5) . . . . ?
O61B C61B N61B C62B 5(7) . . . . ?
O61A C61A N61A C62A 19(4) . . . . ?
O61A C61A N61A C63A 172(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.093