# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-MOF-alpha
_database_code_depnum_ccdc_archive 'CCDC 2202608'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;

# start Validation Reply Form: one Alert B issue

_vrf_PLAT910_Co-MOF-alpha        
;
PROBLEM: Missing of FCF Reflection(s) Below Theta(Min). 23 Note

RESPONSE: This alert may be caused by several diffraction data
 sheltered by the beam stop.
;
# end Validation Reply Form 



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H36 Co3 N4 O12, [3DMF+2.5H2O]'
_chemical_formula_sum            'C65 H62 Co3 N7 O17.5'
_chemical_formula_weight         1398.02

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.078(5)
_cell_length_b                   23.525(5)
_cell_length_c                   27.050(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.21(3)
_cell_angle_gamma                90
_cell_volume                     14102(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    431
_cell_measurement_theta_min      4.41
_cell_measurement_theta_max      27.26

_exptl_crystal_description       block
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             4616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.767
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62790
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12396
_reflns_number_gt                9264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_refine_special_details          
;
one of naphthalene moiety in the asymmetric unit is two-fold disorder,
and all the disordered atoms were refined in SHELX by using PART commands
with free variables. Other commands SADI, DFIX, SIMU and FLAT were used
to restrain the geometry of disorder moiety.

Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 

Structure solved by direct methods to reveal all non-H atoms. H atoms added
at calculated positions and refined with a riding model. All non-H atoms
refined anisotropically.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²+31.3044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12396
_refine_ls_number_parameters     767
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2649
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.54529(4) 0.37551(4) -0.06247(3) 0.0669(3) Uani 1 1 d . . . . .
Co2 Co 0.50924(3) 0.38863(3) -0.20010(3) 0.0483(2) Uani 1 1 d . . . . .
Co3 Co 0.52663(3) -0.16468(3) -0.16915(3) 0.0551(3) Uani 1 1 d . . . . .
O1 O 0.5348(3) 0.2903(2) -0.06780(18) 0.0982(17) Uani 1 1 d . . . . .
O2 O 0.5265(2) 0.32644(17) -0.14196(17) 0.0758(12) Uani 1 1 d . . . . .
O3 O 0.5208(3) -0.08307(18) -0.16524(19) 0.0890(15) Uani 1 1 d . . . . .
O4 O 0.5071(2) -0.04771(18) -0.24533(19) 0.0769(12) Uani 1 1 d . . . . .
O5 O 0.6180(2) 0.4109(3) -0.0734(2) 0.0920(16) Uani 1 1 d . . . . .
O6 O 0.5764(2) 0.43858(18) -0.15391(19) 0.0737(12) Uani 1 1 d . . . . .
O7 O 0.9704(2) 0.5792(2) -0.0841(2) 0.0797(13) Uani 1 1 d . . . . .
O8 O 0.94254(18) 0.57622(18) -0.17003(17) 0.0700(11) Uani 1 1 d . . . . .
O9 O 0.44914(18) -0.19994(19) -0.20458(17) 0.0718(11) Uani 1 1 d . . . . .
O10 O 0.42112(17) -0.14729(19) -0.27512(18) 0.0739(12) Uani 1 1 d . . . . .
O11 O 0.60239(19) -0.1957(2) -0.17781(17) 0.0794(13) Uani 1 1 d . . . . .
O12 O 0.55815(18) -0.16194(19) -0.25406(18) 0.0737(12) Uani 1 1 d . . . . .
N1 N 0.5525(3) 0.3870(2) 0.0132(2) 0.0752(15) Uani 1 1 d . . . . .
N2 N 0.5271(3) 0.4102(3) 0.0833(2) 0.0767(15) Uani 1 1 d . . . . .
N3 N 0.0288(2) 0.1954(2) -0.0985(2) 0.0695(13) Uani 1 1 d . . . . .
N4 N 0.0579(2) 0.2179(3) -0.0165(2) 0.0772(15) Uani 1 1 d . . . . .
C1 C 0.5273(3) 0.2848(3) -0.1156(3) 0.0663(16) Uani 1 1 d . . . . .
C2 C 0.5227(3) 0.2253(3) -0.1378(2) 0.0696(17) Uani 1 1 d . . . . .
C3 C 0.5298(4) 0.1806(3) -0.1070(3) 0.101(3) Uani 1 1 d . . . . .
H3 H 0.537031 0.185305 -0.071692 0.121 Uiso 1 1 calc R U . . .
C4 C 0.5259(4) 0.1218(3) -0.1301(3) 0.087(2) Uani 1 1 d . . . . .
C5 C 0.5318(5) 0.0770(4) -0.0988(3) 0.115(3) Uani 1 1 d . U . . .
H5A H 0.536978 0.081605 -0.063679 0.139 Uiso 1 1 calc R U . . .
C6 C 0.5300(5) 0.0222(4) -0.1208(3) 0.110(3) Uani 1 1 d . U . . .
H6A H 0.535954 -0.009766 -0.099811 0.132 Uiso 1 1 calc R U . . .
C7 C 0.5193(4) 0.0159(3) -0.1743(3) 0.085(2) Uani 1 1 d D . . . .
C8 C 0.5137(4) 0.0614(3) -0.2047(3) 0.086(2) Uani 1 1 d . . . . .
H8 H 0.507924 0.056667 -0.239838 0.103 Uiso 1 1 calc R U . . .
C9 C 0.5166(4) 0.1199(3) -0.1829(2) 0.082(2) Uani 1 1 d . . . . .
C10 C 0.5117(4) 0.1665(3) -0.2135(3) 0.095(2) Uani 1 1 d . . . . .
H10 H 0.505686 0.162487 -0.248828 0.114 Uiso 1 1 calc R U . . .
C11 C 0.5159(4) 0.2200(3) -0.1913(3) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.514218 0.252283 -0.211475 0.102 Uiso 1 1 calc R U . . .
C12 C 0.5152(3) -0.0425(2) -0.1975(3) 0.0677(16) Uani 1 1 d D . . . .
C13 C 0.6198(3) 0.4316(3) -0.1151(3) 0.0707(19) Uani 1 1 d . . . . .
C25 C 0.4110(3) -0.1813(3) -0.2436(3) 0.0605(14) Uani 1 1 d . . . . .
C26 C 0.3473(2) -0.2022(3) -0.2522(2) 0.0678(16) Uani 1 1 d D . . . .
C27 C 0.3336(3) -0.2445(3) -0.2233(3) 0.092(2) Uani 1 1 d D . . . .
H27 H 0.364112 -0.261596 -0.197696 0.110 Uiso 1 1 calc R U . . .
C28 C 0.2731(2) -0.2628(3) -0.2321(3) 0.083(2) Uani 1 1 d D . . . .
C29 C 0.3014(3) -0.1792(4) -0.2906(4) 0.120(3) Uani 1 1 d D U . . .
H29 H 0.310344 -0.153047 -0.313239 0.144 Uiso 1 1 d R U . . .
C30 C 0.2573(3) -0.3053(4) -0.2024(4) 0.131(3) Uani 1 1 d . U . . .
H30 H 0.287695 -0.322884 -0.177006 0.158 Uiso 1 1 d R U . . .
C31 C 0.6007(3) -0.1867(2) -0.2242(2) 0.0593(14) Uani 1 1 d . . . . .
C32 C 0.6532(2) -0.2064(3) -0.2424(2) 0.0602(14) Uani 1 1 d . . . . .
C33 C 0.6537(3) -0.1982(3) -0.2930(2) 0.0772(19) Uani 1 1 d . . . . .
H33 H 0.621609 -0.179518 -0.315711 0.093 Uiso 1 1 calc R U . . .
C34 C 0.7004(3) -0.2172(3) -0.3099(2) 0.0767(19) Uani 1 1 d . . . . .
H34 H 0.699866 -0.211633 -0.344113 0.092 Uiso 1 1 calc R U . . .
C35 C 0.7502(3) -0.2455(3) -0.2759(2) 0.0656(16) Uani 1 1 d . . . . .
C36 C 0.6999(3) -0.2343(3) -0.2084(2) 0.0707(17) Uani 1 1 d . . . . .
H36 H 0.699230 -0.239480 -0.174525 0.085 Uiso 1 1 d R U . . .
C37 C 0.5130(3) 0.4127(4) 0.0322(3) 0.088(2) Uani 1 1 d . . . . .
H37A H 0.478750 0.430856 0.011996 0.105 Uiso 1 1 calc R U . . .
C38 C 0.5945(5) 0.3681(3) 0.0550(4) 0.097(3) Uani 1 1 d . . . . .
H38A H 0.628993 0.348160 0.054106 0.116 Uiso 1 1 calc R U . . .
C39 C 0.5794(5) 0.3825(4) 0.1000(3) 0.105(3) Uani 1 1 d . . . . .
H39 H 0.600845 0.374543 0.133791 0.126 Uiso 1 1 calc R U . . .
C40 C 0.4911(4) 0.4322(3) 0.1171(3) 0.099(3) Uani 1 1 d . . . . .
H40A H 0.484949 0.472782 0.111833 0.119 Uiso 1 1 calc R U . . .
H40B H 0.513063 0.425963 0.152891 0.119 Uiso 1 1 calc R U . . .
C41 C 0.4303(3) 0.4025(3) 0.1055(3) 0.0759(19) Uani 1 1 d . . . . .
C42 C 0.4271(3) 0.3479(3) 0.1245(3) 0.0824(19) Uani 1 1 d . . . . .
H42 H 0.461590 0.330391 0.145104 0.099 Uiso 1 1 calc R U . . .
C43 C 0.3717(3) 0.3199(3) 0.1124(3) 0.0743(17) Uani 1 1 d . . . . .
H43 H 0.369876 0.283288 0.124803 0.089 Uiso 1 1 calc R U . . .
C44 C 0.3192(3) 0.3450(3) 0.0822(2) 0.0642(15) Uani 1 1 d . . . . .
C45 C 0.3238(4) 0.3996(3) 0.0639(3) 0.088(2) Uani 1 1 d . . . . .
H45 H 0.289411 0.417704 0.043936 0.105 Uiso 1 1 calc R U . . .
C46 C 0.3785(4) 0.4274(3) 0.0749(3) 0.089(2) Uani 1 1 d . U . . .
H46 H 0.380530 0.463545 0.061522 0.107 Uiso 1 1 calc R U . . .
C47 C 0.2600(3) 0.3140(3) 0.0697(2) 0.0645(15) Uani 1 1 d . . . . .
C48 C 0.2577(3) 0.2559(3) 0.0644(2) 0.0749(17) Uani 1 1 d . . . . .
H48 H 0.293353 0.235930 0.067651 0.090 Uiso 1 1 calc R U . . .
C49 C 0.2041(4) 0.2264(3) 0.0545(3) 0.085(2) Uani 1 1 d . . . . .
H49 H 0.204361 0.186924 0.052748 0.102 Uiso 1 1 calc R U . . .
C50 C 0.1508(4) 0.2545(4) 0.0472(3) 0.089(2) Uani 1 1 d . . . . .
C51 C 0.1505(3) 0.3123(4) 0.0506(3) 0.089(2) Uani 1 1 d . . . . .
H51 H 0.114191 0.331660 0.045570 0.107 Uiso 1 1 calc R U . . .
C52 C 0.2053(3) 0.3430(3) 0.0618(3) 0.0805(19) Uani 1 1 d . . . . .
H52 H 0.204949 0.382460 0.063918 0.097 Uiso 1 1 calc R U . . .
C53 C 0.0916(4) 0.2213(4) 0.0378(3) 0.102(3) Uani 1 1 d . . . . .
H53A H 0.100565 0.183065 0.051230 0.123 Uiso 1 1 calc R U . . .
H53B H 0.066553 0.239343 0.056689 0.123 Uiso 1 1 calc R U . . .
C54 C 0.0687(3) 0.1892(3) -0.0559(3) 0.0800(19) Uani 1 1 d . . . . .
H54 H 0.102721 0.166522 -0.052244 0.096 Uiso 1 1 calc R U . . .
C55 C -0.0127(4) 0.2307(4) -0.0877(3) 0.098(3) Uani 1 1 d . . . . .
H55 H -0.047970 0.242781 -0.111428 0.118 Uiso 1 1 calc R U . . .
C56 C 0.0048(5) 0.2456(4) -0.0372(3) 0.117(3) Uani 1 1 d . . . . .
H56 H -0.015301 0.269700 -0.020229 0.140 Uiso 1 1 calc R U . . .
C24 C 0.9349(3) 0.5674(2) -0.1277(3) 0.0677(17) Uani 1 1 d . . . . .
C14A C 0.6867(5) 0.4482(5) -0.1064(4) 0.049(3) Uani 0.550(8) 1 d D U P A 1
C15A C 0.7327(4) 0.4411(4) -0.0612(4) 0.064(3) Uani 0.550(8) 1 d D . P A 1
H15A H 0.725128 0.422350 -0.033400 0.077 Uiso 0.550(8) 1 calc R U P A 1
C16A C 0.7904(4) 0.4622(5) -0.0575(3) 0.067(3) Uani 0.550(8) 1 d D . P A 1
H16A H 0.821481 0.456750 -0.027417 0.080 Uiso 0.550(8) 1 calc R U P A 1
C17A C 0.8013(5) 0.4914(8) -0.0989(4) 0.053(4) Uani 0.550(8) 1 d D U P A 1
C18A C 0.8582(4) 0.5156(5) -0.0952(4) 0.055(3) Uani 0.550(8) 1 d D U P A 1
H18A H 0.888671 0.514296 -0.064340 0.066 Uiso 0.550(8) 1 calc R U P A 1
C19A C 0.8684(5) 0.5415(5) -0.1381(4) 0.042(3) Uani 0.550(8) 1 d D U P A 1
C20A C 0.8226(5) 0.5464(7) -0.1838(4) 0.095(5) Uani 0.550(8) 1 d D . P A 1
H20A H 0.829318 0.565956 -0.211633 0.113 Uiso 0.550(8) 1 calc R U P A 1
C21A C 0.7665(5) 0.5216(7) -0.1877(4) 0.098(5) Uani 0.550(8) 1 d D . P A 1
H21A H 0.736357 0.523258 -0.218742 0.117 Uiso 0.550(8) 1 calc R U P A 1
C22A C 0.7554(4) 0.4944(6) -0.1455(4) 0.062(3) Uani 0.550(8) 1 d D U P A 1
C23A C 0.6980(5) 0.4717(5) -0.1491(4) 0.067(3) Uani 0.550(8) 1 d D U P A 1
H23A H 0.667936 0.472689 -0.180241 0.080 Uiso 0.550(8) 1 calc R U P A 1
C14B C 0.6751(6) 0.4602(7) -0.1305(5) 0.052(4) Uani 0.450(8) 1 d D U P A 2
C15B C 0.6743(6) 0.4797(6) -0.1795(5) 0.094(6) Uani 0.450(8) 1 d D U P A 2
H15B H 0.639505 0.476449 -0.206725 0.113 Uiso 0.450(8) 1 calc R U P A 2
C16B C 0.7266(6) 0.5041(7) -0.1872(5) 0.101(6) Uani 0.450(8) 1 d D U P A 2
H16B H 0.726073 0.517340 -0.219693 0.121 Uiso 0.450(8) 1 calc R U P A 2
C18B C 0.8318(6) 0.5347(7) -0.1537(5) 0.070(4) Uani 0.450(8) 1 d D U P A 2
H18B H 0.831640 0.548523 -0.185914 0.085 Uiso 0.450(8) 1 calc R U P A 2
C17B C 0.7793(5) 0.5088(8) -0.1467(4) 0.061(4) Uani 0.450(8) 1 d D U P A 2
C19B C 0.8831(6) 0.5398(6) -0.1129(5) 0.044(3) Uani 0.450(8) 1 d D U P A 2
C20B C 0.8843(5) 0.5193(6) -0.0641(5) 0.060(4) Uani 0.450(8) 1 d D . P A 2
H20B H 0.918937 0.523212 -0.036735 0.072 Uiso 0.450(8) 1 calc R U P A 2
C21B C 0.8330(5) 0.4928(6) -0.0568(5) 0.072(4) Uani 0.450(8) 1 d D . P A 2
H21B H 0.834096 0.477851 -0.024737 0.086 Uiso 0.450(8) 1 calc R U P A 2
C22B C 0.7798(5) 0.4886(9) -0.0975(5) 0.048(4) Uani 0.450(8) 1 d D U P A 2
C23B C 0.7265(5) 0.4653(6) -0.0900(5) 0.062(3) Uani 0.450(8) 1 d D U P A 2
H23B H 0.726068 0.453321 -0.057321 0.074 Uiso 0.450(8) 1 calc R U P A 2


_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 O5 1.968(5) . ?
Co1 O7 1.976(5) 6_565 ?
Co1 N1 2.026(6) . ?
Co1 O1 2.019(5) . ?
Co1 O2 2.372(4) . ?
Co2 O4 2.062(4) 4_554 ?
Co2 O6 2.065(4) . ?
Co2 O12 2.072(4) 4_554 ?
Co2 O10 2.085(4) 4_554 ?
Co2 O8 2.101(4) 6_565 ?
Co2 O2 2.103(4) . ?
Co3 O3 1.930(4) . ?
Co3 O9 1.962(4) . ?
Co3 O11 1.968(4) . ?
Co3 N3 2.031(5) 6_655 ?
O1 C1 1.262(7) . ?
O2 C1 1.210(7) . ?
O3 C12 1.275(7) . ?
O4 C12 1.260(7) . ?
O5 C13 1.238(9) . ?
O6 C13 1.243(8) . ?
O7 C24 1.265(8) . ?
O8 C24 1.223(8) . ?
O9 C25 1.249(7) . ?
O10 C25 1.240(7) . ?
O11 C31 1.261(7) . ?
O12 C31 1.231(7) . ?
N1 C38 1.342(11) . ?
N1 C37 1.311(8) . ?
N2 C39 1.334(11) . ?
N2 C37 1.330(9) . ?
N2 C40 1.490(8) . ?
N3 C54 1.267(8) . ?
N3 C55 1.358(8) . ?
N4 C54 1.344(9) . ?
N4 C56 1.362(10) . ?
N4 C53 1.461(9) . ?
C1 C2 1.515(8) . ?
C2 C3 1.323(10) . ?
C2 C11 1.417(9) . ?
C3 C4 1.509(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.336(10) . ?
C4 C9 1.383(9) . ?
C5 C6 1.416(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.405(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.335(10) . ?
C7 C12 1.502(7) . ?
C8 C9 1.490(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(9) . ?
C10 C11 1.387(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14A 1.547(12) . ?
C13 C14B 1.598(14) . ?
C25 C26 1.504(8) . ?
C26 C27 1.356(7) . ?
C26 C29 1.371(8) . ?
C27 C28 1.417(7) . ?
C27 H27 0.9300 . ?
C28 C28 1.365(10) 7_544 ?
C28 C30 1.393(8) . ?
C29 C30 1.366(8) 7_544 ?
C29 H29 0.9300 . ?
C30 H30 0.9304 . ?
C31 C32 1.503(7) . ?
C32 C36 1.374(8) . ?
C32 C33 1.385(8) . ?
C33 C34 1.360(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.420(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.415(7) 7_644 ?
C35 C35 1.420(11) 7_644 ?
C36 H36 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C39 1.398(10) . ?
C38 H38A 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.519(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.379(11) . ?
C41 C42 1.394(10) . ?
C42 C43 1.394(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(9) . ?
C44 C47 1.502(9) . ?
C45 C46 1.378(11) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.375(9) . ?
C47 C52 1.397(9) . ?
C48 C49 1.378(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.364(11) . ?
C50 C53 1.532(10) . ?
C51 C52 1.413(10) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9300 . ?
C55 C56 1.358(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C24 C19B 1.510(12) . ?
C24 C19A 1.602(13) . ?
C14A C23A 1.369(10) . ?
C14A C15A 1.388(11) . ?
C15A C16A 1.398(10) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.398(10) . ?
C16A H16A 0.9300 . ?
C17A C22A 1.404(11) . ?
C17A C18A 1.409(10) . ?
C18A C19A 1.386(10) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.388(11) . ?
C20A C21A 1.397(11) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.393(10) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.406(10) . ?
C23A H23A 0.9300 . ?
C14B C23B 1.377(12) . ?
C14B C15B 1.396(12) . ?
C15B C16B 1.403(12) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.395(11) . ?
C16B H16B 0.9300 . ?
C18B C19B 1.379(12) . ?
C18B C17B 1.414(11) . ?
C18B H18B 0.9300 . ?
C17B C22B 1.410(11) . ?
C19B C20B 1.398(11) . ?
C20B C21B 1.401(11) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.405(11) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.413(11) . ?
C23B H23B 0.9300 . ?

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
O5 Co1 O7 116.1(2) . 6_565 ?
O5 Co1 N1 105.3(2) . . ?
O7 Co1 N1 92.6(2) 6_565 . ?
O5 Co1 O1 120.0(2) . . ?
O7 Co1 O1 115.9(2) 6_565 . ?
N1 Co1 O1 100.3(2) . . ?
O5 Co1 O2 90.96(18) . . ?
O7 Co1 O2 94.04(18) 6_565 . ?
N1 Co1 O2 157.5(2) . . ?
O1 Co1 O2 57.60(16) . . ?
O4 Co2 O6 88.7(2) 4_554 . ?
O4 Co2 O12 91.80(19) 4_554 4_554 ?
O6 Co2 O12 179.53(19) . 4_554 ?
O4 Co2 O10 93.90(18) 4_554 4_554 ?
O6 Co2 O10 84.79(17) . 4_554 ?
O12 Co2 O10 95.28(17) 4_554 4_554 ?
O4 Co2 O8 89.04(17) 4_554 6_565 ?
O6 Co2 O8 92.83(17) . 6_565 ?
O12 Co2 O8 87.08(17) 4_554 6_565 ?
O10 Co2 O8 176.16(18) 4_554 6_565 ?
O4 Co2 O2 177.51(17) 4_554 . ?
O6 Co2 O2 89.42(19) . . ?
O12 Co2 O2 90.12(18) 4_554 . ?
O10 Co2 O2 87.50(19) 4_554 . ?
O8 Co2 O2 89.47(17) 6_565 . ?
O3 Co3 O9 112.3(2) . . ?
O3 Co3 O11 116.9(2) . . ?
O9 Co3 O11 120.3(2) . . ?
O3 Co3 N3 106.7(2) . 6_655 ?
O9 Co3 N3 95.1(2) . 6_655 ?
O11 Co3 N3 101.0(2) . 6_655 ?
C1 O1 Co1 98.9(4) . . ?
C1 O2 Co2 166.8(5) . . ?
C1 O2 Co1 83.7(4) . . ?
Co2 O2 Co1 106.74(17) . . ?
C12 O3 Co3 134.6(4) . . ?
C12 O4 Co2 138.6(4) . 4_544 ?
C13 O5 Co1 123.4(4) . . ?
C13 O6 Co2 136.7(4) . . ?
C24 O7 Co1 132.8(4) . 6_665 ?
C24 O8 Co2 137.9(4) . 6_665 ?
C25 O9 Co3 126.6(4) . . ?
C25 O10 Co2 142.5(4) . 4_544 ?
C31 O11 Co3 106.0(4) . . ?
C31 O12 Co2 173.2(5) . 4_544 ?
C38 N1 C37 104.0(6) . . ?
C38 N1 Co1 129.9(5) . . ?
C37 N1 Co1 126.0(6) . . ?
C39 N2 C37 107.9(6) . . ?
C39 N2 C40 124.7(7) . . ?
C37 N2 C40 127.3(7) . . ?
C54 N3 C55 104.7(6) . . ?
C54 N3 Co3 129.4(5) . 6 ?
C55 N3 Co3 125.9(5) . 6 ?
C54 N4 C56 105.1(6) . . ?
C54 N4 C53 131.3(7) . . ?
C56 N4 C53 123.6(6) . . ?
O2 C1 O1 119.7(6) . . ?
O2 C1 C2 121.8(6) . . ?
O1 C1 C2 118.5(6) . . ?
C3 C2 C11 122.1(6) . . ?
C3 C2 C1 120.1(6) . . ?
C11 C2 C1 117.5(6) . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C9 126.0(7) . . ?
C5 C4 C3 118.5(7) . . ?
C9 C4 C3 115.5(6) . . ?
C4 C5 C6 117.8(8) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
C7 C6 C5 120.4(8) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 C12 119.5(6) . . ?
C6 C7 C12 120.0(7) . . ?
C7 C8 C9 120.8(6) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C4 124.5(7) . . ?
C10 C9 C8 121.0(6) . . ?
C4 C9 C8 114.5(6) . . ?
C9 C10 C11 118.9(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C2 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C2 C11 H11 120.1 . . ?
O4 C12 O3 126.0(5) . . ?
O4 C12 C7 119.5(6) . . ?
O3 C12 C7 114.5(6) . . ?
O6 C13 O5 126.7(6) . . ?
O6 C13 C14A 128.9(7) . . ?
O5 C13 C14A 104.4(7) . . ?
O6 C13 C14B 103.7(8) . . ?
O5 C13 C14B 129.5(8) . . ?
O10 C25 O9 125.7(5) . . ?
O10 C25 C26 117.9(6) . . ?
O9 C25 C26 116.4(5) . . ?
C27 C26 C29 118.1(5) . . ?
C27 C26 C25 121.6(5) . . ?
C29 C26 C25 120.3(5) . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C28 C28 C30 116.6(6) 7_544 . ?
C28 C28 C27 121.6(6) 7_544 . ?
C30 C28 C27 121.7(5) . . ?
C30 C29 C26 121.8(6) 7_544 . ?
C30 C29 H29 118.6 7_544 . ?
C26 C29 H29 119.6 . . ?
C29 C30 C28 121.5(7) 7_544 . ?
C29 C30 H30 119.8 7_544 . ?
C28 C30 H30 118.7 . . ?
O12 C31 O11 122.0(5) . . ?
O12 C31 C32 119.9(5) . . ?
O11 C31 C32 118.1(5) . . ?
C36 C32 C33 120.4(5) . . ?
C36 C32 C31 118.8(5) . . ?
C33 C32 C31 120.8(5) . . ?
C34 C33 C32 120.9(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.6(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 122.8(5) . 7_644 ?
C34 C35 C35 118.9(6) . 7_644 ?
C36 C35 C35 118.3(6) 7_644 7_644 ?
C32 C36 C35 120.9(5) . 7_644 ?
C32 C36 H36 119.7 . . ?
C35 C36 H36 119.4 7_644 . ?
N1 C37 N2 113.0(8) . . ?
N1 C37 H37A 123.5 . . ?
N2 C37 H37A 123.5 . . ?
N1 C38 C39 110.8(8) . . ?
N1 C38 H38A 124.6 . . ?
C39 C38 H38A 124.6 . . ?
N2 C39 C38 104.3(8) . . ?
N2 C39 H39 127.9 . . ?
C38 C39 H39 127.9 . . ?
N2 C40 C41 110.8(5) . . ?
N2 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C46 C41 C42 119.2(6) . . ?
C46 C41 C40 121.7(7) . . ?
C42 C41 C40 119.1(8) . . ?
C43 C42 C41 119.2(7) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 122.0(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 117.3(6) . . ?
C45 C44 C47 121.6(6) . . ?
C43 C44 C47 121.1(5) . . ?
C44 C45 C46 121.2(7) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C45 121.0(7) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C52 117.6(6) . . ?
C48 C47 C44 120.8(6) . . ?
C52 C47 C44 121.6(6) . . ?
C49 C48 C47 121.8(7) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 120.6(8) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.7(7) . . ?
C49 C50 C53 120.3(9) . . ?
C51 C50 C53 120.0(8) . . ?
C50 C51 C52 120.2(7) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 120.0(7) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
N4 C53 C50 113.2(6) . . ?
N4 C53 H53A 108.9 . . ?
C50 C53 H53A 108.9 . . ?
N4 C53 H53B 108.9 . . ?
C50 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
N3 C54 N4 114.4(6) . . ?
N3 C54 H54 122.8 . . ?
N4 C54 H54 122.8 . . ?
C56 C55 N3 110.2(7) . . ?
C56 C55 H55 124.9 . . ?
N3 C55 H55 124.9 . . ?
C55 C56 N4 105.6(7) . . ?
C55 C56 H56 127.2 . . ?
N4 C56 H56 127.2 . . ?
O8 C24 O7 127.6(6) . . ?
O8 C24 C19B 130.8(8) . . ?
O7 C24 C19B 101.6(7) . . ?
O8 C24 C19A 106.4(7) . . ?
O7 C24 C19A 125.9(6) . . ?
C23A C14A C15A 120.9(8) . . ?
C23A C14A C13 113.1(8) . . ?
C15A C14A C13 126.0(8) . . ?
C14A C15A C16A 120.0(8) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 119.8(8) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C22A C17A C16A 119.1(8) . . ?
C22A C17A C18A 119.9(7) . . ?
C16A C17A C18A 121.0(8) . . ?
C19A C18A C17A 119.3(8) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 121.2(8) . . ?
C18A C19A C24 113.4(7) . . ?
C20A C19A C24 125.3(7) . . ?
C21A C20A C19A 119.3(8) . . ?
C21A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C20A C21A C22A 120.6(8) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A H21A 119.7 . . ?
C17A C22A C21A 119.5(7) . . ?
C17A C22A C23A 120.2(8) . . ?
C21A C22A C23A 120.2(9) . . ?
C14A C23A C22A 119.5(8) . . ?
C14A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C23B C14B C15B 120.4(10) . . ?
C23B C14B C13 113.6(10) . . ?
C15B C14B C13 125.9(9) . . ?
C14B C15B C16B 119.4(10) . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B H15B 120.3 . . ?
C17B C16B C15B 120.9(10) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C19B C18B C17B 120.4(9) . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B H18B 119.8 . . ?
C16B C17B C18B 121.4(10) . . ?
C16B C17B C22B 119.3(8) . . ?
C18B C17B C22B 119.3(8) . . ?
C18B C19B C20B 120.8(9) . . ?
C18B C19B C24 113.1(9) . . ?
C20B C19B C24 126.1(9) . . ?
C21B C20B C19B 119.4(9) . . ?
C21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C20B C21B C22B 120.6(9) . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B H21B 119.7 . . ?
C21B C22B C17B 119.4(8) . . ?
C21B C22B C23B 121.3(9) . . ?
C17B C22B C23B 119.3(8) . . ?
C14B C23B C22B 120.6(9) . . ?
C14B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?

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
Co2 O2 C1 O1 -141.2(16) . . . . ?
Co1 O2 C1 O1 1.9(6) . . . . ?
Co2 O2 C1 C2 42(2) . . . . ?
Co1 O2 C1 C2 -175.0(6) . . . . ?
Co1 O1 C1 O2 -2.3(7) . . . . ?
Co1 O1 C1 C2 174.8(5) . . . . ?
O2 C1 C2 C3 173.3(7) . . . . ?
O1 C1 C2 C3 -3.7(10) . . . . ?
O2 C1 C2 C11 -1.5(10) . . . . ?
O1 C1 C2 C11 -178.5(6) . . . . ?
C11 C2 C3 C4 -4.6(13) . . . . ?
C1 C2 C3 C4 -179.1(7) . . . . ?
C2 C3 C4 C5 -178.6(9) . . . . ?
C2 C3 C4 C9 1.7(12) . . . . ?
C9 C4 C5 C6 1.6(16) . . . . ?
C3 C4 C5 C6 -178.0(9) . . . . ?
C4 C5 C6 C7 -3.1(15) . . . . ?
C5 C6 C7 C8 3.4(14) . . . . ?
C5 C6 C7 C12 -177.8(8) . . . . ?
C6 C7 C8 C9 -2.1(13) . . . . ?
C12 C7 C8 C9 179.2(7) . . . . ?
C5 C4 C9 C10 -178.9(10) . . . . ?
C3 C4 C9 C10 0.7(13) . . . . ?
C5 C4 C9 C8 -0.3(13) . . . . ?
C3 C4 C9 C8 179.3(7) . . . . ?
C7 C8 C9 C10 179.2(8) . . . . ?
C7 C8 C9 C4 0.5(12) . . . . ?
C4 C9 C10 C11 -0.3(15) . . . . ?
C8 C9 C10 C11 -178.8(7) . . . . ?
C9 C10 C11 C2 -2.5(13) . . . . ?
C3 C2 C11 C10 5.1(13) . . . . ?
C1 C2 C11 C10 179.7(7) . . . . ?
Co2 O4 C12 O3 7.1(11) 4_544 . . . ?
Co2 O4 C12 C7 -173.2(5) 4_544 . . . ?
Co3 O3 C12 O4 5.9(11) . . . . ?
Co3 O3 C12 C7 -173.8(5) . . . . ?
C8 C7 C12 O4 0.6(11) . . . . ?
C6 C7 C12 O4 -178.2(7) . . . . ?
C8 C7 C12 O3 -179.7(7) . . . . ?
C6 C7 C12 O3 1.6(10) . . . . ?
Co2 O6 C13 O5 -54.6(9) . . . . ?
Co2 O6 C13 C14A 127.9(8) . . . . ?
Co2 O6 C13 C14B 130.1(7) . . . . ?
Co1 O5 C13 O6 7.5(10) . . . . ?
Co1 O5 C13 C14A -174.4(6) . . . . ?
Co1 O5 C13 C14B -178.3(8) . . . . ?
Co2 O10 C25 O9 15.9(12) 4_544 . . . ?
Co2 O10 C25 C26 -164.6(5) 4_544 . . . ?
Co3 O9 C25 O10 21.6(9) . . . . ?
Co3 O9 C25 C26 -157.9(4) . . . . ?
O10 C25 C26 C27 171.8(7) . . . . ?
O9 C25 C26 C27 -8.7(10) . . . . ?
O10 C25 C26 C29 -6.8(10) . . . . ?
O9 C25 C26 C29 172.7(8) . . . . ?
C29 C26 C27 C28 -2.0(13) . . . . ?
C25 C26 C27 C28 179.4(7) . . . . ?
C26 C27 C28 C28 -2.8(16) . . . 7_544 ?
C26 C27 C28 C30 -178.5(9) . . . . ?
C27 C26 C29 C30 5.3(15) . . . 7_544 ?
C25 C26 C29 C30 -176.1(10) . . . 7_544 ?
C28 C28 C30 C29 0.8(18) 7_544 . . 7_544 ?
C27 C28 C30 C29 176.7(10) . . . 7_544 ?
Co3 O11 C31 O12 1.4(7) . . . . ?
Co3 O11 C31 C32 -179.6(4) . . . . ?
O12 C31 C32 C36 -179.6(6) . . . . ?
O11 C31 C32 C36 1.5(9) . . . . ?
O12 C31 C32 C33 -1.6(10) . . . . ?
O11 C31 C32 C33 179.5(6) . . . . ?
C36 C32 C33 C34 -0.4(11) . . . . ?
C31 C32 C33 C34 -178.4(7) . . . . ?
C32 C33 C34 C35 -0.5(12) . . . . ?
C33 C34 C35 C36 -179.5(7) . . . 7_644 ?
C33 C34 C35 C35 0.9(13) . . . 7_644 ?
C33 C32 C36 C35 1.0(11) . . . 7_644 ?
C31 C32 C36 C35 179.0(6) . . . 7_644 ?
C38 N1 C37 N2 -1.2(8) . . . . ?
Co1 N1 C37 N2 175.1(4) . . . . ?
C39 N2 C37 N1 1.4(9) . . . . ?
C40 N2 C37 N1 -176.6(6) . . . . ?
C37 N1 C38 C39 0.6(9) . . . . ?
Co1 N1 C38 C39 -175.5(5) . . . . ?
C37 N2 C39 C38 -0.9(9) . . . . ?
C40 N2 C39 C38 177.2(6) . . . . ?
N1 C38 C39 N2 0.2(9) . . . . ?
C39 N2 C40 C41 -116.2(8) . . . . ?
C37 N2 C40 C41 61.5(10) . . . . ?
N2 C40 C41 C46 -99.5(8) . . . . ?
N2 C40 C41 C42 78.0(8) . . . . ?
C46 C41 C42 C43 -0.2(10) . . . . ?
C40 C41 C42 C43 -177.8(6) . . . . ?
C41 C42 C43 C44 -0.7(10) . . . . ?
C42 C43 C44 C45 0.5(10) . . . . ?
C42 C43 C44 C47 -179.8(6) . . . . ?
C43 C44 C45 C46 0.7(10) . . . . ?
C47 C44 C45 C46 -179.1(6) . . . . ?
C42 C41 C46 C45 1.4(10) . . . . ?
C40 C41 C46 C45 178.8(6) . . . . ?
C44 C45 C46 C41 -1.6(11) . . . . ?
C45 C44 C47 C48 147.7(6) . . . . ?
C43 C44 C47 C48 -32.0(8) . . . . ?
C45 C44 C47 C52 -30.7(9) . . . . ?
C43 C44 C47 C52 149.5(6) . . . . ?
C52 C47 C48 C49 -3.5(9) . . . . ?
C44 C47 C48 C49 178.1(6) . . . . ?
C47 C48 C49 C50 3.0(10) . . . . ?
C48 C49 C50 C51 -1.1(10) . . . . ?
C48 C49 C50 C53 -178.1(6) . . . . ?
C49 C50 C51 C52 -0.2(11) . . . . ?
C53 C50 C51 C52 176.9(6) . . . . ?
C48 C47 C52 C51 2.1(9) . . . . ?
C44 C47 C52 C51 -179.4(6) . . . . ?
C50 C51 C52 C47 -0.4(10) . . . . ?
C54 N4 C53 C50 70.8(11) . . . . ?
C56 N4 C53 C50 -110.2(10) . . . . ?
C49 C50 C53 N4 -99.2(9) . . . . ?
C51 C50 C53 N4 83.8(9) . . . . ?
C55 N3 C54 N4 -0.4(9) . . . . ?
Co3 N3 C54 N4 176.5(4) 6 . . . ?
C56 N4 C54 N3 -0.2(9) . . . . ?
C53 N4 C54 N3 178.9(7) . . . . ?
C54 N3 C55 C56 0.9(10) . . . . ?
Co3 N3 C55 C56 -176.1(6) 6 . . . ?
N3 C55 C56 N4 -1.0(11) . . . . ?
C54 N4 C56 C55 0.7(10) . . . . ?
C53 N4 C56 C55 -178.5(7) . . . . ?
Co2 O8 C24 O7 0.7(11) 6_665 . . . ?
Co2 O8 C24 C19B -178.6(8) 6_665 . . . ?
Co2 O8 C24 C19A 176.7(6) 6_665 . . . ?
Co1 O7 C24 O8 9.8(10) 6_665 . . . ?
Co1 O7 C24 C19B -170.8(7) 6_665 . . . ?
Co1 O7 C24 C19A -165.5(6) 6_665 . . . ?
O6 C13 C14A C23A -2.7(15) . . . . ?
O5 C13 C14A C23A 179.3(10) . . . . ?
O6 C13 C14A C15A 177.4(8) . . . . ?
O5 C13 C14A C15A -0.6(12) . . . . ?
C23A C14A C15A C16A 5.1(14) . . . . ?
C13 C14A C15A C16A -174.9(10) . . . . ?
C14A C15A C16A C17A 1.3(15) . . . . ?
C15A C16A C17A C22A -6(2) . . . . ?
C15A C16A C17A C18A 176.6(13) . . . . ?
C22A C17A C18A C19A -1(3) . . . . ?
C16A C17A C18A C19A 176.4(14) . . . . ?
C17A C18A C19A C20A 3(2) . . . . ?
C17A C18A C19A C24 179.6(13) . . . . ?
O8 C24 C19A C18A 164.2(9) . . . . ?
O7 C24 C19A C18A -19.7(14) . . . . ?
O8 C24 C19A C20A -19.4(16) . . . . ?
O7 C24 C19A C20A 156.6(13) . . . . ?
C18A C19A C20A C21A -4(2) . . . . ?
C24 C19A C20A C21A 179.9(13) . . . . ?
C19A C20A C21A C22A 3(3) . . . . ?
C16A C17A C22A C21A -177.6(16) . . . . ?
C18A C17A C22A C21A 0(3) . . . . ?
C16A C17A C22A C23A 4(3) . . . . ?
C18A C17A C22A C23A -178.2(15) . . . . ?
C20A C21A C22A C17A -1(3) . . . . ?
C20A C21A C22A C23A 177.3(15) . . . . ?
C15A C14A C23A C22A -6.8(19) . . . . ?
C13 C14A C23A C22A 173.3(11) . . . . ?
C17A C22A C23A C14A 2(2) . . . . ?
C21A C22A C23A C14A -176.1(14) . . . . ?
O6 C13 C14B C23B 170.4(11) . . . . ?
O5 C13 C14B C23B -4.7(18) . . . . ?
O6 C13 C14B C15B -8.9(15) . . . . ?
O5 C13 C14B C15B 175.9(10) . . . . ?
C23B C14B C15B C16B 0.5(15) . . . . ?
C13 C14B C15B C16B 179.8(14) . . . . ?
C14B C15B C16B C17B 0.5(15) . . . . ?
C15B C16B C17B C18B -178.2(14) . . . . ?
C15B C16B C17B C22B 0(3) . . . . ?
C19B C18B C17B C16B 178.9(17) . . . . ?
C19B C18B C17B C22B 1(3) . . . . ?
C17B C18B C19B C20B 0(3) . . . . ?
C17B C18B C19B C24 178.7(14) . . . . ?
O8 C24 C19B C18B -15.0(19) . . . . ?
O7 C24 C19B C18B 165.6(13) . . . . ?
O8 C24 C19B C20B 163.5(11) . . . . ?
O7 C24 C19B C20B -15.9(16) . . . . ?
C18B C19B C20B C21B 1(2) . . . . ?
C24 C19B C20B C21B -177.7(13) . . . . ?
C19B C20B C21B C22B -2(2) . . . . ?
C20B C21B C22B C17B 3(3) . . . . ?
C20B C21B C22B C23B -175.8(17) . . . . ?
C16B C17B C22B C21B 179.5(17) . . . . ?
C18B C17B C22B C21B -2(3) . . . . ?
C16B C17B C22B C23B -2(3) . . . . ?
C18B C17B C22B C23B 176.7(17) . . . . ?
C15B C14B C23B C22B -2(2) . . . . ?
C13 C14B C23B C22B 178.5(15) . . . . ?
C21B C22B C23B C14B -178.5(17) . . . . ?
C17B C22B C23B C14B 3(3) . . . . ?

_refine_diff_density_max         1.643
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.090


_smtbx_masks_special_details     
;
The 1097 electrons were removed from the unit-cell 
contents by using SQUEEZE process, which is equivalent
to 137 electrons per asymmetric unit. As the formula 
unit is composed of one asymmetric units, this implies 
that 137 electrons should be associated with the 
disordered solvent. The total electrons (145 electrons)
with the contribution of disorder solvents including
three DMF and two and a half water molecules are almost in 
accordance with the SQUEEZE results. TG analysis also indicate
that this compound contains three molecules of DMF and
2.5 water molecules per formula unit. 
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.002 0.000 0.000 2709 549 ' '
2 0.000 0.500 0.500 2709 549 ' '
_smtbx_masks_void_probe_radius   1.20
_smtbx_masks_void_truncation_radius 1.20




#===============================END 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-MOF-beta
_database_code_depnum_ccdc_archive 'CCDC 2202609'
loop_
_audit_author_name
_audit_author_address
'Ai-Xin Zhu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;

# start Validation Reply Form: Five Alert A issues and four Alert B issues 
_vrf_THETM01_Co-MOF-beta         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength = 0.4670

RESPONSE: The crystals of Co-MOF-beta were obtained by heating 
the single crystals of Co-MOF-alpha at 150 degree for 12 hrs, and the 
quality of single crystals of Co-MOF-beta become quite poor after this 
treatment. Thus, this crystal diffracted very weakly and no significant 
diffraction was observed above high two-theta degrees.
;

_vrf_PLAT029_Co-MOF-beta         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low.  0.931

RESPONSE: The crystals of Co-MOF-beta were obtained by heating 
single crystals of Co-MOF-alpha at 150 degree for 12 hrs. Moreover,
the single crystal of Co-MOF-beta diffracted very weakly and no 
significant diffraction was observed above high two-theta
degrees. Thus, the full value for the diffraction data is a little low.
However, this does not affect the identification of the overall structure.
;

_vrf_PLAT082_Co-MOF-beta         
;
PROBLEM: _High R1 Value .................................. 0.21 Report

RESPONSE: The diffraction intensity of the single crystal is very weak
especially above the high angle region. Thus, the collected
single-crystal diffraction data is very poor and it causes high R1 value.
;

_vrf_PLAT084_Co-MOF-beta         
;
PROBLEM: _High wR2 Value (i.e. > 0.25) ................... 0.48 Report

RESPONSE: The diffraction intensity of the single crystal is very weak
especially above the high angle region. Thus, the collected
single-crystal diffraction data is very poor and it causes high wR2 value.
;

_vrf_PLAT602_Co-MOF-beta         
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........ ! Check

RESPONSE: The metal-organic framework contains solvent
accessible voids.
;

_vrf_PLAT088_Co-MOF-beta         
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.44

RESPONSE: The crystals of Co-MOF-beta were obtained by heating 
single crystals of Co-MOF-alpha at 150 degree for 12 hrs. The 
crystal diffracted very weakly after this treatment and no significant 
diffraction was observed above high two-theta degrees. Thus, it causes
poor data / parameter ratio.
;

_vrf_PLAT220_Co-MOF-beta         
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.6 Ratio

RESPONSE: The relatively poor diffraction data causes the Ueq of
some atoms to deviate from the normal value, but this does not 
affect the identification of the overall structure. 
;

_vrf_PLAT341_Co-MOF-beta         
;
PROBLEM: Low Bond Precision on C-C Bonds ..... 0.04857 Ang

RESPONSE: Because the crystal was obtained by the removal of 
guests by heating, the large associated su's on the C-C bonds,
and many of the light atom angles, is the expected result of 
the weakly diffracting data-set.
;

_vrf_PLAT911_Co-MOF-beta         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.467 
344 Report

RESPONSE: This crystal was obtained by heating single crystals 
of Co-MOF-alpha at 150 degree for 12 hrs, and the crystal 
diffracted very weakly after this treatment. Thus, certain part of 
the reflections is missing due to weak diffraction.
;

# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H36 Co3 N4 O12'
_chemical_formula_weight         1133.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.3119(18)
_cell_length_b                   24.2649(11)
_cell_length_c                   22.5563(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.654(6)
_cell_angle_gamma                90
_cell_volume                     11866.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.733
_cell_measurement_theta_max      46.093

_exptl_crystal_description       block
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             4616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.984
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.336
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3793
_exptl_absorpt_correction_T_max  0.7490
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.5064.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22003
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         46.055
_diffrn_reflns_theta_full        46.055
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             4704
_reflns_number_gt                4028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;

 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX-II CCD'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_refine_special_details          
;

The crystal was obtain by heating the crystals of Co-MOF-alpha at 
150 degree for 12 hrs. By this pahse transition after the removal 
of guests, this crystal diffracte was weakly diffracting and
Cu-Ka radiation was used for data collection. 
However, no significant diffraction was observed at high 
two-theta degrees. We using the order of OMIT to remove the bad 
diffraction data. Thus, the full value is a little low.

one benzene moiety from bimb ligand in the asymmetric unit
are two-fold disorder, and all the disordered atoms were refined
in SHELX using PART commands with free variables. Other commands
SADI, DFIX, SIMU and FLAT were used to restrain the geometry of disorder
moiety

Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based 
on F, with F set to zero for negative F². The threshold expression of 
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 

Structure solved by direct methods to reveal all non-H atoms. H atoms added
at calculated positions and refined with a riding model. All non-H atoms
refined anisotropically.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+3574.7434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4704
_refine_ls_number_parameters     731
_refine_ls_number_restraints     634
_refine_ls_R_factor_all          0.2276
_refine_ls_R_factor_gt           0.2126
_refine_ls_wR_factor_ref         0.4801
_refine_ls_wR_factor_gt          0.4746
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.010
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0797(2) 0.3692(2) -0.0526(2) 0.0271(16) Uani 1 1 d . . . . .
Co2 Co 0.0178(2) 0.3829(2) -0.2159(2) 0.0228(15) Uani 1 1 d . . . . .
Co3 Co 0.0240(3) -0.1615(2) -0.1301(2) 0.0310(17) Uani 1 1 d . . . . .
O1 O 0.0741(13) 0.2884(10) -0.0633(14) 0.061(8) Uani 1 1 d . . . . .
O2 O 0.0262(13) 0.3157(12) -0.1522(13) 0.065(8) Uani 1 1 d . U . . .
O3 O 0.0242(12) -0.0811(9) -0.1237(11) 0.053(8) Uani 1 1 d . . . . .
O4 O -0.0118(11) -0.0534(10) -0.2223(11) 0.044(7) Uani 1 1 d . U . . .
O5 O 0.1446(10) 0.4076(9) -0.0822(10) 0.041(7) Uani 1 1 d . U . . .
O6 O 0.1092(11) 0.4062(10) -0.1831(11) 0.043(7) Uani 1 1 d . U . . .
O7 O -0.0018(10) 0.4071(9) -0.0625(10) 0.035(6) Uani 1 1 d . U . . .
O8 O -0.0147(10) 0.4366(9) -0.1596(10) 0.033(6) Uani 1 1 d . U . . .
O9 O 0.0579(11) 0.2976(10) -0.3622(11) 0.049(7) Uani 1 1 d . U . . .
O10 O 0.0463(10) 0.3258(9) -0.2740(10) 0.033(6) Uani 1 1 d . U . . .
O11 O -0.0898(10) 0.3105(9) -0.3332(10) 0.035(6) Uani 1 1 d . U . . .
O12 O -0.0749(12) 0.3605(12) -0.2495(12) 0.067(9) Uani 1 1 d . . . . .
N1 N 0.1033(15) 0.3744(13) 0.0410(15) 0.052(9) Uani 1 1 d . U . . .
N2 N 0.0764(13) 0.3925(12) 0.1283(13) 0.038(8) Uani 1 1 d . U . . .
N3 N -0.4426(14) 0.1796(13) -0.0410(15) 0.052(9) Uani 1 1 d . U . . .
N4 N -0.4120(15) 0.2223(14) 0.0458(14) 0.054(9) Uani 1 1 d . U . . .
C1 C 0.0426(18) 0.2791(16) -0.1144(19) 0.038(10) Uani 1 1 d . U . . .
C2 C 0.0280(16) 0.2199(14) -0.1371(16) 0.031(9) Uani 1 1 d . U . . .
C3 C -0.0092(16) 0.2081(15) -0.1899(16) 0.035(10) Uani 1 1 d . U . . .
H3 H -0.027631 0.236201 -0.215939 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0207(19) 0.1537(17) -0.2066(19) 0.060(12) Uani 1 1 d . U . . .
H4 H -0.044197 0.145949 -0.245610 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0009(14) 0.1105(13) -0.1682(14) 0.023(8) Uani 1 1 d . U . . .
C6 C -0.0089(18) 0.0555(15) -0.1838(17) 0.046(11) Uani 1 1 d . U . . .
H6 H -0.033020 0.048101 -0.222549 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0131(16) 0.0107(11) -0.1483(15) 0.033(9) Uani 1 1 d D U . . .
C8 C 0.043(2) 0.0257(19) -0.091(2) 0.077(14) Uani 1 1 d . U . . .
H8 H 0.057636 -0.002958 -0.063994 0.092 Uiso 1 1 calc R U . . .
C9 C 0.056(2) 0.080(2) -0.067(2) 0.098(17) Uani 1 1 d . U . . .
H9 H 0.075942 0.086852 -0.026641 0.117 Uiso 1 1 calc R U . . .
C10 C 0.0362(17) 0.1233(15) -0.1099(16) 0.041(10) Uani 1 1 d . U . . .
C11 C 0.0479(19) 0.1811(17) -0.0935(19) 0.057(12) Uani 1 1 d . U . . .
H11 H 0.068487 0.191162 -0.054169 0.069 Uiso 1 1 calc R U . . .
C12 C 0.0068(14) -0.0472(11) -0.1676(15) 0.016(8) Uani 1 1 d D U . . .
C13 C 0.1464(13) 0.4175(13) -0.1361(16) 0.026(9) Uani 1 1 d D U . . .
C14 C 0.2035(13) 0.4454(13) -0.1422(14) 0.025(9) Uani 1 1 d D U . . .
C15 C 0.2149(16) 0.4588(14) -0.1993(15) 0.034(10) Uani 1 1 d . U . . .
H15A H 0.184796 0.450479 -0.234375 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2688(15) 0.4837(14) -0.2055(15) 0.031(9) Uani 1 1 d . U . . .
H16 H 0.276437 0.490150 -0.243673 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3127(14) 0.4993(13) -0.1503(14) 0.023(9) Uani 1 1 d . U . . .
C18 C 0.3670(14) 0.5265(12) -0.1571(14) 0.022(8) Uani 1 1 d . U . . .
H18A H 0.372599 0.534231 -0.195780 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4701(12) 0.5665(12) -0.1128(14) 0.015(8) Uani 1 1 d D U . . .
C20 C 0.4004(15) 0.5328(13) -0.0480(15) 0.032(9) Uani 1 1 d . U . . .
H20A H 0.429097 0.543695 -0.012980 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3465(16) 0.5078(14) -0.0432(16) 0.038(10) Uani 1 1 d . U . . .
H21 H 0.339740 0.502208 -0.004495 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3014(14) 0.4906(13) -0.0935(14) 0.022(8) Uani 1 1 d . U . . .
C23 C 0.2467(13) 0.4628(12) -0.0927(14) 0.016(8) Uani 1 1 d . U . . .
H23A H 0.239240 0.455493 -0.054571 0.019 Uiso 1 1 calc R U . . .
C24 C 0.4120(12) 0.5417(12) -0.1054(14) 0.021(8) Uani 1 1 d D U . . .
C25 C 0.0776(15) 0.3043(13) -0.3069(16) 0.027(9) Uani 1 1 d . U . . .
C26 C 0.1397(15) 0.2839(13) -0.2759(15) 0.026(9) Uani 1 1 d . U . . .
C27 C 0.1599(18) 0.2825(15) -0.2130(17) 0.046(11) Uani 1 1 d . U . . .
H27 H 0.133416 0.294977 -0.189691 0.056 Uiso 1 1 calc R U . . .
C28 C 0.217(2) 0.2636(17) -0.184(2) 0.063(13) Uani 1 1 d . U . . .
H28 H 0.227795 0.261643 -0.141327 0.075 Uiso 1 1 calc R U . . .
C29 C 0.1805(17) 0.2716(15) -0.3083(17) 0.042(10) Uani 1 1 d . U . . .
H29 H 0.168854 0.275096 -0.350542 0.051 Uiso 1 1 d R U . . .
C30 C 0.2590(15) 0.2470(13) -0.2191(13) 0.025(9) Uani 1 1 d . U . . .
C31 C -0.1024(16) 0.3269(14) -0.2867(17) 0.026(9) Uani 1 1 d . U . . .
C32 C -0.1640(18) 0.3047(16) -0.2756(17) 0.045(11) Uani 1 1 d . U . . .
C33 C -0.1704(16) 0.2516(14) -0.2628(15) 0.033(9) Uani 1 1 d . U . . .
H33 H -0.137908 0.227278 -0.261606 0.040 Uiso 1 1 calc R U . . .
C34 C -0.2265(14) 0.2319(13) -0.2510(14) 0.026(9) Uani 1 1 d . U . . .
C35 C -0.234(2) 0.1755(19) -0.2384(19) 0.069(13) Uani 1 1 d . U . . .
H35 H -0.203322 0.150103 -0.238979 0.083 Uiso 1 1 d R U . . .
C36 C -0.210(2) 0.342(2) -0.274(2) 0.074(14) Uani 1 1 d . U . . .
H36 H -0.204752 0.378970 -0.282090 0.089 Uiso 1 1 d R U . . .
C37 C 0.0633(18) 0.3980(16) 0.0666(17) 0.046(11) Uani 1 1 d . U . . .
H37 H 0.028962 0.416919 0.044598 0.055 Uiso 1 1 calc R U . . .
C38 C 0.1467(15) 0.3531(13) 0.0874(15) 0.028(9) Uani 1 1 d . U . . .
H38 H 0.181408 0.333187 0.084036 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1308(17) 0.3655(15) 0.1375(17) 0.043(10) Uani 1 1 d . U . . .
H39 H 0.154555 0.356623 0.175992 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0418(17) 0.4110(17) 0.1696(17) 0.054(12) Uani 1 1 d . U . . .
H40A H 0.042790 0.450950 0.171593 0.065 Uiso 1 1 calc R U . . .
H40B H 0.059729 0.396778 0.210064 0.065 Uiso 1 1 calc R U . . .
C41 C -0.0250(11) 0.3914(10) 0.1486(15) 0.040(10) Uani 1 1 d D U . . .
C42 C -0.0723(12) 0.4295(10) 0.1399(16) 0.045(11) Uani 1 1 d D U . . .
H42 H -0.063129 0.466845 0.144773 0.054 Uiso 1 1 calc R U . . .
C43 C -0.1332(11) 0.4124(11) 0.1241(18) 0.064(13) Uani 1 1 d D U . . .
H43 H -0.164668 0.438311 0.120086 0.077 Uiso 1 1 calc R U . . .
C44 C -0.1477(9) 0.3569(10) 0.1143(15) 0.034(9) Uani 1 1 d D U . . .
C45 C -0.1000(11) 0.3189(10) 0.1228(15) 0.035(10) Uani 1 1 d D U . . .
H45 H -0.109112 0.281556 0.117573 0.042 Uiso 1 1 calc R U . . .
C46 C -0.0390(11) 0.3357(10) 0.1391(16) 0.045(11) Uani 1 1 d D U . . .
H46A H -0.007498 0.309826 0.143628 0.054 Uiso 1 1 calc R U . . .
C47A C -0.2095(14) 0.3323(19) 0.098(3) 0.060(15) Uani 0.62(6) 1 d D U P A 1
C48A C -0.2197(17) 0.2756(19) 0.092(3) 0.059(15) Uani 0.62(6) 1 d D U P A 1
H48A H -0.186955 0.252090 0.090862 0.071 Uiso 0.62(6) 1 calc R U P A 1
C49A C -0.279(2) 0.2540(18) 0.086(3) 0.060(15) Uani 0.62(6) 1 d D U P A 1
H49A H -0.284889 0.216169 0.082419 0.072 Uiso 0.62(6) 1 calc R U P A 1
C50A C -0.3279(17) 0.289(2) 0.087(4) 0.060(15) Uani 0.62(6) 1 d D U P A 1
C51A C -0.3181(17) 0.346(2) 0.093(3) 0.063(15) Uani 0.62(6) 1 d D U P A 1
H51A H -0.351021 0.369199 0.092579 0.076 Uiso 0.62(6) 1 calc R U P A 1
C52A C -0.259(2) 0.3669(16) 0.100(3) 0.063(15) Uani 0.62(6) 1 d D U P A 1
H52A H -0.252360 0.404591 0.105148 0.075 Uiso 0.62(6) 1 calc R U P A 1
C47B C -0.2127(14) 0.343(3) 0.106(3) 0.030(19) Uani 0.38(6) 1 d D U P A 2
C48B C -0.228(2) 0.299(3) 0.065(3) 0.032(18) Uani 0.38(6) 1 d D U P A 2
H48B H -0.199272 0.286107 0.044386 0.038 Uiso 0.38(6) 1 calc R U P A 2
C49B C -0.286(2) 0.274(3) 0.056(3) 0.034(19) Uani 0.38(6) 1 d D U P A 2
H49B H -0.296153 0.244863 0.027862 0.040 Uiso 0.38(6) 1 calc R U P A 2
C50B C -0.329(2) 0.292(3) 0.088(4) 0.029(19) Uani 0.38(6) 1 d D U P A 2
C51B C -0.314(2) 0.337(3) 0.128(3) 0.027(18) Uani 0.38(6) 1 d D U P A 2
H51B H -0.342634 0.349177 0.149286 0.032 Uiso 0.38(6) 1 calc R U P A 2
C52B C -0.256(2) 0.362(3) 0.137(3) 0.029(18) Uani 0.38(6) 1 d D U P A 2
H52B H -0.246989 0.392130 0.163343 0.035 Uiso 0.38(6) 1 calc R U P A 2
C53 C -0.3901(14) 0.2703(19) 0.087(2) 0.075(14) Uani 1 1 d D U . . .
H53A H -0.418411 0.300762 0.074144 0.090 Uiso 1 1 calc R U . A 1
H53B H -0.391491 0.260395 0.127964 0.090 Uiso 1 1 calc R U . A 1
C54 C -0.4365(16) 0.2258(15) -0.0107(17) 0.037(10) Uani 1 1 d . U . . .
H54 H -0.449277 0.259281 -0.029446 0.044 Uiso 1 1 calc R U . . .
C55 C -0.417(2) 0.142(2) 0.003(2) 0.077(14) Uani 1 1 d . U . . .
H55A H -0.413882 0.104535 -0.002496 0.092 Uiso 1 1 calc R U . . .
C56 C -0.395(2) 0.170(2) 0.056(2) 0.095(17) Uani 1 1 d . U . . .
H56A H -0.373184 0.155046 0.092153 0.114 Uiso 1 1 calc R U . . .


_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 O5 1.97(2) . ?
Co1 O1 1.98(2) . ?
Co1 O7 2.00(2) . ?
Co1 N1 2.05(3) . ?
Co2 O4 2.07(2) 4_454 ?
Co2 O8 2.07(2) . ?
Co2 O6 2.08(2) . ?
Co2 O12 2.10(3) . ?
Co2 O10 2.10(2) . ?
Co2 O2 2.15(3) . ?
Co3 O3 1.96(2) . ?
Co3 O11 1.97(2) 4_444 ?
Co3 N3 2.02(3) 6_655 ?
Co3 O9 2.05(2) 4_444 ?
Co3 O10 2.37(2) 4_444 ?
Co3 C25 2.51(3) 4_444 ?
O1 C1 1.22(4) . ?
O2 C1 1.23(4) . ?
O3 C12 1.27(4) . ?
O4 C12 1.22(3) . ?
O5 C13 1.25(3) . ?
O6 C13 1.21(3) . ?
O7 C19 1.33(3) 6_565 ?
O8 C19 1.19(3) 6_565 ?
O9 C25 1.23(4) . ?
O10 C25 1.25(4) . ?
O11 C31 1.21(4) . ?
O12 C31 1.23(4) . ?
N1 C37 1.30(4) . ?
N1 C38 1.35(4) . ?
N2 C39 1.35(4) . ?
N2 C37 1.36(4) . ?
N2 C40 1.42(4) . ?
N3 C54 1.30(4) . ?
N3 C55 1.37(5) . ?
N4 C54 1.27(4) . ?
N4 C56 1.33(6) . ?
N4 C53 1.49(5) . ?
C1 C2 1.53(5) . ?
C2 C3 1.31(4) . ?
C2 C11 1.36(5) . ?
C3 C4 1.38(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.39(5) . ?
C5 C10 1.40(4) . ?
C6 C7 1.37(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.36(5) . ?
C7 C12 1.47(2) . ?
C8 C9 1.43(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.42(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.46(5) . ?
C11 H11 0.9300 . ?
C13 C14 1.48(2) . ?
C14 C23 1.36(4) . ?
C14 C15 1.41(4) . ?
C15 C16 1.38(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.44(4) . ?
C16 H16 0.9300 . ?
C17 C22 1.38(4) . ?
C17 C18 1.42(4) . ?
C18 C24 1.40(4) . ?
C18 H18A 0.9300 . ?
C19 C24 1.473(19) . ?
C20 C21 1.37(4) . ?
C20 C24 1.40(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.39(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.40(4) . ?
C23 H23A 0.9300 . ?
C25 C26 1.48(4) . ?
C26 C29 1.33(4) . ?
C26 C27 1.38(4) . ?
C27 C28 1.36(5) . ?
C27 H27 0.9300 . ?
C28 C30 1.43(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.42(5) 7_554 ?
C29 H29 0.9302 . ?
C30 C30 1.37(6) 7_554 ?
C31 C32 1.55(5) . ?
C32 C33 1.34(5) . ?
C32 C36 1.38(5) . ?
C33 C34 1.42(4) . ?
C33 H33 0.9300 . ?
C34 C34 1.38(6) 7_454 ?
C34 C35 1.42(5) . ?
C35 C36 1.39(6) 7_454 ?
C35 H35 0.9302 . ?
C36 H36 0.9301 . ?
C37 H37 0.9300 . ?
C38 C39 1.30(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.53(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.382(18) . ?
C41 C46 1.392(18) . ?
C42 C43 1.385(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.387(18) . ?
C44 C47B 1.46(2) . ?
C44 C47A 1.47(2) . ?
C45 C46 1.384(18) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9300 . ?
C47A C52A 1.39(2) . ?
C47A C48A 1.40(2) . ?
C48A C49A 1.39(2) . ?
C48A H48A 0.9300 . ?
C49A C50A 1.39(2) . ?
C49A H49A 0.9300 . ?
C50A C51A 1.39(2) . ?
C50A C53 1.46(2) . ?
C51A C52A 1.39(2) . ?
C51A H51A 0.9300 . ?
C52A H52A 0.9300 . ?
C47B C48B 1.40(2) . ?
C47B C52B 1.40(2) . ?
C48B C49B 1.40(3) . ?
C48B H48B 0.9300 . ?
C49B C50B 1.40(2) . ?
C49B H49B 0.9300 . ?
C50B C51B 1.40(2) . ?
C51B C52B 1.40(3) . ?
C51B H51B 0.9300 . ?
C52B H52B 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9300 . ?
C55 C56 1.35(6) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?

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
O5 Co1 O1 117.2(11) . . ?
O5 Co1 O7 117.8(9) . . ?
O1 Co1 O7 114.4(10) . . ?
O5 Co1 N1 106.8(11) . . ?
O1 Co1 N1 100.4(13) . . ?
O7 Co1 N1 95.3(11) . . ?
O4 Co2 O8 88.1(9) 4_454 . ?
O4 Co2 O6 86.4(9) 4_454 . ?
O8 Co2 O6 93.8(9) . . ?
O4 Co2 O12 92.8(11) 4_454 . ?
O8 Co2 O12 85.8(9) . . ?
O6 Co2 O12 179.1(11) . . ?
O4 Co2 O10 93.1(9) 4_454 . ?
O8 Co2 O10 176.8(9) . . ?
O6 Co2 O10 89.2(9) . . ?
O12 Co2 O10 91.2(9) . . ?
O4 Co2 O2 178.5(10) 4_454 . ?
O8 Co2 O2 93.1(10) . . ?
O6 Co2 O2 92.6(10) . . ?
O12 Co2 O2 88.2(11) . . ?
O10 Co2 O2 85.7(10) . . ?
O3 Co3 O11 112.6(11) . 4_444 ?
O3 Co3 N3 98.6(12) . 6_655 ?
O11 Co3 N3 101.9(11) 4_444 6_655 ?
O3 Co3 O9 118.4(11) . 4_444 ?
O11 Co3 O9 122.4(10) 4_444 4_444 ?
N3 Co3 O9 95.3(12) 6_655 4_444 ?
O3 Co3 O10 100.7(9) . 4_444 ?
O11 Co3 O10 88.3(8) 4_444 4_444 ?
N3 Co3 O10 152.7(11) 6_655 4_444 ?
O9 Co3 O10 58.4(8) 4_444 4_444 ?
O3 Co3 C25 110.9(11) . 4_444 ?
O11 Co3 C25 108.1(10) 4_444 4_444 ?
N3 Co3 C25 124.2(13) 6_655 4_444 ?
O9 Co3 C25 29.1(9) 4_444 4_444 ?
O10 Co3 C25 29.4(9) 4_444 4_444 ?
C1 O1 Co1 108(3) . . ?
C1 O2 Co2 168(3) . . ?
C12 O3 Co3 126(2) . . ?
C12 O4 Co2 137(2) . 4_444 ?
C13 O5 Co1 128.2(19) . . ?
C13 O6 Co2 142(2) . . ?
C19 O7 Co1 123.5(17) 6_565 . ?
C19 O8 Co2 136(2) 6_565 . ?
C25 O9 Co3 97(2) . 4_454 ?
C25 O10 Co2 160(2) . . ?
C25 O10 Co3 81.6(19) . 4_454 ?
Co2 O10 Co3 104.5(9) . 4_454 ?
C31 O11 Co3 127(2) . 4_454 ?
C31 O12 Co2 135(2) . . ?
C37 N1 C38 105(3) . . ?
C37 N1 Co1 116(3) . . ?
C38 N1 Co1 137(3) . . ?
C39 N2 C37 100(3) . . ?
C39 N2 C40 132(3) . . ?
C37 N2 C40 129(3) . . ?
C54 N3 C55 102(3) . . ?
C54 N3 Co3 133(3) . 6 ?
C55 N3 Co3 125(3) . 6 ?
C54 N4 C56 106(4) . . ?
C54 N4 C53 125(4) . . ?
C56 N4 C53 127(4) . . ?
O1 C1 O2 122(4) . . ?
O1 C1 C2 121(3) . . ?
O2 C1 C2 116(4) . . ?
C3 C2 C11 122(4) . . ?
C3 C2 C1 123(3) . . ?
C11 C2 C1 114(3) . . ?
C2 C3 C4 120(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 123(4) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 124(3) . . ?
C4 C5 C10 117(3) . . ?
C6 C5 C10 118(3) . . ?
C7 C6 C5 127(3) . . ?
C7 C6 H6 116.4 . . ?
C5 C6 H6 116.4 . . ?
C8 C7 C6 112(3) . . ?
C8 C7 C12 122(3) . . ?
C6 C7 C12 126(3) . . ?
C7 C8 C9 128(4) . . ?
C7 C8 H8 116.0 . . ?
C9 C8 H8 116.0 . . ?
C10 C9 C8 115(4) . . ?
C10 C9 H9 122.5 . . ?
C8 C9 H9 122.5 . . ?
C5 C10 C9 119(4) . . ?
C5 C10 C11 119(3) . . ?
C9 C10 C11 122(4) . . ?
C2 C11 C10 118(4) . . ?
C2 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
O4 C12 O3 133(3) . . ?
O4 C12 C7 114(3) . . ?
O3 C12 C7 113(3) . . ?
O6 C13 O5 129(3) . . ?
O6 C13 C14 117(3) . . ?
O5 C13 C14 114(3) . . ?
C23 C14 C15 116(3) . . ?
C23 C14 C13 122(3) . . ?
C15 C14 C13 122(3) . . ?
C16 C15 C14 123(3) . . ?
C16 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C15 C16 C17 117(3) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C22 C17 C18 121(3) . . ?
C22 C17 C16 122(3) . . ?
C18 C17 C16 117(3) . . ?
C24 C18 C17 120(3) . . ?
C24 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
O8 C19 O7 128(2) 6_665 6_665 ?
O8 C19 C24 121(3) 6_665 . ?
O7 C19 C24 111(3) 6_665 . ?
C21 C20 C24 120(3) . . ?
C21 C20 H20A 120.0 . . ?
C24 C20 H20A 120.0 . . ?
C20 C21 C22 123(3) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C17 C22 C21 117(3) . . ?
C17 C22 C23 116(3) . . ?
C21 C22 C23 127(3) . . ?
C14 C23 C22 126(3) . . ?
C14 C23 H23A 116.9 . . ?
C22 C23 H23A 116.9 . . ?
C18 C24 C20 119(3) . . ?
C18 C24 C19 119(3) . . ?
C20 C24 C19 122(3) . . ?
O9 C25 O10 123(3) . . ?
O9 C25 C26 120(3) . . ?
O10 C25 C26 117(3) . . ?
O9 C25 Co3 54.0(17) . 4_454 ?
O10 C25 Co3 69.0(18) . 4_454 ?
C26 C25 Co3 174(3) . 4_454 ?
C29 C26 C27 117(3) . . ?
C29 C26 C25 120(3) . . ?
C27 C26 C25 122(3) . . ?
C28 C27 C26 123(4) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C30 119(4) . . ?
C27 C28 H28 120.5 . . ?
C30 C28 H28 120.5 . . ?
C26 C29 C30 122(3) . 7_554 ?
C26 C29 H29 118.8 . . ?
C30 C29 H29 118.8 7_554 . ?
C30 C30 C29 120(4) 7_554 7_554 ?
C30 C30 C28 118(4) 7_554 . ?
C29 C30 C28 122(3) 7_554 . ?
O11 C31 O12 129(3) . . ?
O11 C31 C32 115(3) . . ?
O12 C31 C32 116(3) . . ?
C33 C32 C36 121(4) . . ?
C33 C32 C31 121(3) . . ?
C36 C32 C31 118(4) . . ?
C32 C33 C34 121(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C34 C34 C35 119(4) 7_454 . ?
C34 C34 C33 120(4) 7_454 . ?
C35 C34 C33 121(3) . . ?
C36 C35 C34 119(4) 7_454 . ?
C36 C35 H35 120.0 7_454 . ?
C34 C35 H35 120.5 . . ?
C32 C36 C35 121(4) . 7_454 ?
C32 C36 H36 119.5 . . ?
C35 C36 H36 119.9 7_454 . ?
N1 C37 N2 114(4) . . ?
N1 C37 H37 123.0 . . ?
N2 C37 H37 123.0 . . ?
C39 C38 N1 107(3) . . ?
C39 C38 H38 126.5 . . ?
N1 C38 H38 126.5 . . ?
C38 C39 N2 114(3) . . ?
C38 C39 H39 123.2 . . ?
N2 C39 H39 123.2 . . ?
N2 C40 C41 110(3) . . ?
N2 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
N2 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C46 119.4(12) . . ?
C42 C41 C40 119(2) . . ?
C46 C41 C40 121(2) . . ?
C41 C42 C43 120.5(12) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 120.5(12) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 118.6(11) . . ?
C45 C44 C47B 125(3) . . ?
C43 C44 C47B 116(3) . . ?
C45 C44 C47A 114(3) . . ?
C43 C44 C47A 127(3) . . ?
C46 C45 C44 121.0(12) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 119.9(12) . . ?
C45 C46 H46A 120.1 . . ?
C41 C46 H46A 120.1 . . ?
C52A C47A C48A 119.1(12) . . ?
C52A C47A C44 117(3) . . ?
C48A C47A C44 123(3) . . ?
C49A C48A C47A 120.5(12) . . ?
C49A C48A H48A 119.8 . . ?
C47A C48A H48A 119.8 . . ?
C48A C49A C50A 120.1(12) . . ?
C48A C49A H49A 119.9 . . ?
C50A C49A H49A 119.9 . . ?
C51A C50A C49A 119.7(12) . . ?
C51A C50A C53 116(4) . . ?
C49A C50A C53 124(4) . . ?
C52A C51A C50A 120.0(12) . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C52A C47A 120.6(12) . . ?
C51A C52A H52A 119.7 . . ?
C47A C52A H52A 119.7 . . ?
C48B C47B C52B 119.6(12) . . ?
C48B C47B C44 110(4) . . ?
C52B C47B C44 130(4) . . ?
C49B C48B C47B 120.2(12) . . ?
C49B C48B H48B 119.9 . . ?
C47B C48B H48B 119.9 . . ?
C48B C49B C50B 120.0(12) . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C49B C50B C51B 119.8(12) . . ?
C52B C51B C50B 120.0(12) . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C52B C47B 120.3(12) . . ?
C51B C52B H52B 119.8 . . ?
C47B C52B H52B 119.8 . . ?
C50A C53 N4 115(4) . . ?
C50A C53 H53A 108.6 . . ?
N4 C53 H53A 108.6 . . ?
C50A C53 H53B 108.6 . . ?
N4 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
N4 C54 N3 116(4) . . ?
N4 C54 H54 122.0 . . ?
N3 C54 H54 122.0 . . ?
C56 C55 N3 108(5) . . ?
C56 C55 H55A 125.9 . . ?
N3 C55 H55A 125.9 . . ?
N4 C56 C55 108(5) . . ?
N4 C56 H56A 126.2 . . ?
C55 C56 H56A 126.2 . . ?

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
Co1 O1 C1 O2 9(5) . . . . ?
Co1 O1 C1 C2 -179(3) . . . . ?
Co2 O2 C1 O1 58(15) . . . . ?
Co2 O2 C1 C2 -114(13) . . . . ?
O1 C1 C2 C3 175(4) . . . . ?
O2 C1 C2 C3 -12(5) . . . . ?
O1 C1 C2 C11 6(5) . . . . ?
O2 C1 C2 C11 179(3) . . . . ?
C11 C2 C3 C4 -11(6) . . . . ?
C1 C2 C3 C4 -179(3) . . . . ?
C2 C3 C4 C5 6(6) . . . . ?
C3 C4 C5 C6 -179(4) . . . . ?
C3 C4 C5 C10 0(6) . . . . ?
C4 C5 C6 C7 178(4) . . . . ?
C10 C5 C6 C7 -1(6) . . . . ?
C5 C6 C7 C8 5(6) . . . . ?
C5 C6 C7 C12 -174(3) . . . . ?
C6 C7 C8 C9 -3(7) . . . . ?
C12 C7 C8 C9 176(4) . . . . ?
C7 C8 C9 C10 -3(8) . . . . ?
C4 C5 C10 C9 176(4) . . . . ?
C6 C5 C10 C9 -5(5) . . . . ?
C4 C5 C10 C11 0(5) . . . . ?
C6 C5 C10 C11 179(3) . . . . ?
C8 C9 C10 C5 7(6) . . . . ?
C8 C9 C10 C11 -177(4) . . . . ?
C3 C2 C11 C10 11(6) . . . . ?
C1 C2 C11 C10 180(3) . . . . ?
C5 C10 C11 C2 -5(5) . . . . ?
C9 C10 C11 C2 179(4) . . . . ?
Co2 O4 C12 O3 -10(6) 4_444 . . . ?
Co2 O4 C12 C7 167(2) 4_444 . . . ?
Co3 O3 C12 O4 -3(5) . . . . ?
Co3 O3 C12 C7 -179(2) . . . . ?
C8 C7 C12 O4 -168(4) . . . . ?
C6 C7 C12 O4 11(5) . . . . ?
C8 C7 C12 O3 10(5) . . . . ?
C6 C7 C12 O3 -171(4) . . . . ?
Co2 O6 C13 O5 17(6) . . . . ?
Co2 O6 C13 C14 -165(2) . . . . ?
Co1 O5 C13 O6 0(5) . . . . ?
Co1 O5 C13 C14 -178(2) . . . . ?
O6 C13 C14 C23 176(3) . . . . ?
O5 C13 C14 C23 -6(4) . . . . ?
O6 C13 C14 C15 0(5) . . . . ?
O5 C13 C14 C15 178(3) . . . . ?
C23 C14 C15 C16 6(5) . . . . ?
C13 C14 C15 C16 -178(3) . . . . ?
C14 C15 C16 C17 -4(5) . . . . ?
C15 C16 C17 C22 -1(5) . . . . ?
C15 C16 C17 C18 -178(3) . . . . ?
C22 C17 C18 C24 4(5) . . . . ?
C16 C17 C18 C24 -179(3) . . . . ?
C24 C20 C21 C22 0(5) . . . . ?
C18 C17 C22 C21 -2(5) . . . . ?
C16 C17 C22 C21 -179(3) . . . . ?
C18 C17 C22 C23 -179(3) . . . . ?
C16 C17 C22 C23 4(5) . . . . ?
C20 C21 C22 C17 0(5) . . . . ?
C20 C21 C22 C23 177(3) . . . . ?
C15 C14 C23 C22 -2(5) . . . . ?
C13 C14 C23 C22 -178(3) . . . . ?
C17 C22 C23 C14 -2(5) . . . . ?
C21 C22 C23 C14 -179(3) . . . . ?
C17 C18 C24 C20 -4(4) . . . . ?
C17 C18 C24 C19 176(3) . . . . ?
C21 C20 C24 C18 2(5) . . . . ?
C21 C20 C24 C19 -178(3) . . . . ?
O8 C19 C24 C18 -16(4) 6_665 . . . ?
O7 C19 C24 C18 161(3) 6_665 . . . ?
O8 C19 C24 C20 164(3) 6_665 . . . ?
O7 C19 C24 C20 -19(4) 6_665 . . . ?
Co3 O9 C25 O10 6(4) 4_454 . . . ?
Co3 O9 C25 C26 -177(3) 4_454 . . . ?
Co2 O10 C25 O9 -115(6) . . . . ?
Co3 O10 C25 O9 -5(3) 4_454 . . . ?
Co2 O10 C25 C26 68(7) . . . . ?
Co3 O10 C25 C26 178(3) 4_454 . . . ?
Co2 O10 C25 Co3 -110(6) . . . 4_454 ?
O9 C25 C26 C29 18(5) . . . . ?
O10 C25 C26 C29 -165(3) . . . . ?
O9 C25 C26 C27 -169(3) . . . . ?
O10 C25 C26 C27 7(5) . . . . ?
C29 C26 C27 C28 -7(6) . . . . ?
C25 C26 C27 C28 180(3) . . . . ?
C26 C27 C28 C30 3(6) . . . . ?
C27 C26 C29 C30 5(5) . . . 7_554 ?
C25 C26 C29 C30 179(3) . . . 7_554 ?
C27 C28 C30 C30 3(6) . . . 7_554 ?
C27 C28 C30 C29 178(4) . . . 7_554 ?
Co3 O11 C31 O12 -7(5) 4_454 . . . ?
Co3 O11 C31 C32 169(2) 4_454 . . . ?
Co2 O12 C31 O11 -33(6) . . . . ?
Co2 O12 C31 C32 151(3) . . . . ?
O11 C31 C32 C33 68(4) . . . . ?
O12 C31 C32 C33 -115(4) . . . . ?
O11 C31 C32 C36 -117(4) . . . . ?
O12 C31 C32 C36 59(5) . . . . ?
C36 C32 C33 C34 4(6) . . . . ?
C31 C32 C33 C34 178(3) . . . . ?
C32 C33 C34 C34 -4(6) . . . 7_454 ?
C32 C33 C34 C35 179(4) . . . . ?
C34 C34 C35 C36 2(6) 7_454 . . 7_454 ?
C33 C34 C35 C36 179(4) . . . 7_454 ?
C33 C32 C36 C35 -3(6) . . . 7_454 ?
C31 C32 C36 C35 -178(4) . . . 7_454 ?
C38 N1 C37 N2 -2(4) . . . . ?
Co1 N1 C37 N2 170(2) . . . . ?
C39 N2 C37 N1 3(4) . . . . ?
C40 N2 C37 N1 -177(3) . . . . ?
C37 N1 C38 C39 -1(4) . . . . ?
Co1 N1 C38 C39 -170(3) . . . . ?
N1 C38 C39 N2 3(4) . . . . ?
C37 N2 C39 C38 -4(4) . . . . ?
C40 N2 C39 C38 177(4) . . . . ?
C39 N2 C40 C41 -129(4) . . . . ?
C37 N2 C40 C41 52(5) . . . . ?
N2 C40 C41 C42 -125(4) . . . . ?
N2 C40 C41 C46 56(5) . . . . ?
C46 C41 C42 C43 2(5) . . . . ?
C40 C41 C42 C43 -176(3) . . . . ?
C41 C42 C43 C44 -3(6) . . . . ?
C42 C43 C44 C45 2(6) . . . . ?
C42 C43 C44 C47B 172(4) . . . . ?
C42 C43 C44 C47A 180(4) . . . . ?
C43 C44 C45 C46 -2(5) . . . . ?
C47B C44 C45 C46 -170(4) . . . . ?
C47A C44 C45 C46 -179(4) . . . . ?
C44 C45 C46 C41 2(5) . . . . ?
C42 C41 C46 C45 -2(5) . . . . ?
C40 C41 C46 C45 177(3) . . . . ?
C45 C44 C47A C52A 169(5) . . . . ?
C43 C44 C47A C52A -9(7) . . . . ?
C45 C44 C47A C48A 0(6) . . . . ?
C43 C44 C47A C48A -177(4) . . . . ?
C52A C47A C48A C49A 1(4) . . . . ?
C44 C47A C48A C49A 169(5) . . . . ?
C47A C48A C49A C50A 0(5) . . . . ?
C48A C49A C50A C51A 0(9) . . . . ?
C48A C49A C50A C53 -175(6) . . . . ?
C49A C50A C51A C52A -1(11) . . . . ?
C53 C50A C51A C52A 174(6) . . . . ?
C50A C51A C52A C47A 3(10) . . . . ?
C48A C47A C52A C51A -2(8) . . . . ?
C44 C47A C52A C51A -171(5) . . . . ?
C45 C44 C47B C48B -45(6) . . . . ?
C43 C44 C47B C48B 147(4) . . . . ?
C45 C44 C47B C52B 128(7) . . . . ?
C43 C44 C47B C52B -41(9) . . . . ?
C52B C47B C48B C49B -1(5) . . . . ?
C44 C47B C48B C49B 173(6) . . . . ?
C47B C48B C49B C50B -1(5) . . . . ?
C48B C49B C50B C51B 2(10) . . . . ?
C49B C50B C51B C52B -1(12) . . . . ?
C50B C51B C52B C47B -1(11) . . . . ?
C48B C47B C52B C51B 2(9) . . . . ?
C44 C47B C52B C51B -170(7) . . . . ?
C51A C50A C53 N4 145(6) . . . . ?
C49A C50A C53 N4 -40(9) . . . . ?
C54 N4 C53 C50A -85(6) . . . . ?
C56 N4 C53 C50A 75(6) . . . . ?
C56 N4 C54 N3 5(5) . . . . ?
C53 N4 C54 N3 168(3) . . . . ?
C55 N3 C54 N4 -2(5) . . . . ?
Co3 N3 C54 N4 -178(3) 6 . . . ?
C54 N3 C55 C56 -2(5) . . . . ?
Co3 N3 C55 C56 175(3) 6 . . . ?
C54 N4 C56 C55 -5(5) . . . . ?
C53 N4 C56 C55 -168(4) . . . . ?
N3 C55 C56 N4 5(6) . . . . ?

_refine_diff_density_max         1.484
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.164



