# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_icvu_243
_database_code_depnum_ccdc_archive 'CCDC 1536659'
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;

_vrf_PLAT_420_ICVU-243           
;
PROBLEM: D-H Without Acceptor O3W --H3WB . Please Check:
RESPONSE: O3W is the oxygen atom of a solvent water molecule. This oxygen atom accepts 
two hydrogen bonds from ligated water molecules (O1W and O2W) and there is a hydrogen 
bond between H3Wa and a ligated carboxylate oxygen atom O11. The other hydrogen atom of 
this solvent molecule points into a space where there simply are not H bond acceptors 
available.
;

_audit_creation_date             2017-03-07
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.02.02 svn.r3383 for OlexSys, GUI svn.r3563)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
scmanna@mail.vidyasagar.ac.in
horst.puschmann@gmail.com
_audit_section_references        
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2013). in preparation.

Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 Co3 N4 O20, 2(H2 O)'
_chemical_formula_sum            'C44 H56 Co3 N4 O22'
_chemical_formula_weight         1169.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H56Co3N4O22
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
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                   13.7106(5)
_cell_length_b                   9.7609(6)
_cell_length_c                   35.2338(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.509(4)
_cell_angle_gamma                90
_cell_volume                     4684.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.5740
_cell_measurement_theta_min      2.1560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from water by slow evaporation'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0756
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1554 -100.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1554 -100.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1554 -100.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366   38.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366  178.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -23.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366   19.0000  -60.0000 117

#__ type_ start__ end____ width___ exp.time_
  8 omega  -51.00   46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366  -38.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  9 omega  -96.00  -35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.1554 -178.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega  -48.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366  -57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega  -24.00   29.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366 -100.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega    0.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9366   57.0000   30.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0031194000
_diffrn_orient_matrix_UB_12      -0.0549300000
_diffrn_orient_matrix_UB_13      0.0132737000
_diffrn_orient_matrix_UB_21      0.0182270000
_diffrn_orient_matrix_UB_22      0.0456728000
_diffrn_orient_matrix_UB_23      0.0147908000
_diffrn_orient_matrix_UB_31      -0.0486530000
_diffrn_orient_matrix_UB_32      0.0135190000
_diffrn_orient_matrix_UB_33      0.0039347000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           35
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3567
_reflns_number_total             4120
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.38.7t (release 04-09-2014 CrysAlis171 .NET)
(compiled Sep  4 2014,14:28:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+11.8780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 O22, O21, C21, Co1, O23, C22, O12, N11, N21, O11, Co2, C23, C210, C110, C13,
 C14, C24, C11, O2W, O1W, C25, C29, C15, C19, C12, O13, C26, O24, C28, C16, O14,
  C18, C27, C211, C17, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O3W(H3WA,H3WB)
3.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C12(H12A,H12B), C13(H13A,H13B)
3.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C28(H28), C27(H27), C26(H26), C14(H14), C18(H18), C17(H17), C16(H16)
3.e Idealised Me refined as rotating group:
 C211(H21A,H21B,H21C), C111(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
O21 O 0.76474(19) 0.9106(3) 0.44050(8) 0.0122(6) Uani 1 1 d . U . . .
O23 O 0.85116(19) 1.0337(3) 0.48488(8) 0.0162(7) Uani 1 1 d . U . . .
O22 O 0.70301(19) 0.6973(3) 0.35068(8) 0.0155(7) Uani 1 1 d . U . . .
O24 O 0.6306(2) 0.6553(3) 0.27980(8) 0.0163(7) Uani 1 1 d . U . . .
N21 N 0.8701(2) 0.7107(4) 0.40325(9) 0.0126(8) Uani 1 1 d . U . . .
C21 C 0.8463(3) 0.9426(4) 0.46027(11) 0.0122(9) Uani 1 1 d . U . . .
C22 C 0.9393(3) 0.8674(5) 0.45379(12) 0.0145(9) Uani 1 1 d . U . . .
H22A H 0.984990 0.870236 0.477633 0.017 Uiso 1 1 calc R . . . .
H22B H 0.971033 0.915896 0.433787 0.017 Uiso 1 1 calc R . . . .
C23 C 0.9230(3) 0.7190(5) 0.44183(12) 0.0160(10) Uani 1 1 d . U . . .
H23A H 0.987110 0.672061 0.442294 0.019 Uiso 1 1 calc R . . . .
H23B H 0.884641 0.671917 0.460131 0.019 Uiso 1 1 calc R . . . .
C24 C 0.9081(3) 0.6422(4) 0.37737(12) 0.0145(9) Uani 1 1 d . U . . .
H24 H 0.971521 0.604550 0.384297 0.017 Uiso 1 1 calc R . . . .
C25 C 0.8641(3) 0.6172(4) 0.33917(12) 0.0138(9) Uani 1 1 d . U . . .
C210 C 0.7644(3) 0.6489(4) 0.32782(12) 0.0119(9) Uani 1 1 d . U . . .
C29 C 0.7272(3) 0.6208(4) 0.28920(12) 0.0124(9) Uani 1 1 d . U . . .
C28 C 0.7863(3) 0.5650(4) 0.26399(13) 0.0169(10) Uani 1 1 d . U . . .
H28 H 0.760281 0.548171 0.238268 0.020 Uiso 1 1 calc R . . . .
C27 C 0.8844(3) 0.5333(5) 0.27613(12) 0.0179(10) Uani 1 1 d . U . . .
H27 H 0.924591 0.494368 0.258676 0.022 Uiso 1 1 calc R . . . .
C26 C 0.9223(3) 0.5578(4) 0.31274(12) 0.0164(10) Uani 1 1 d . U . . .
H26 H 0.988803 0.534916 0.320777 0.020 Uiso 1 1 calc R . . . .
C211 C 0.5921(3) 0.6317(5) 0.24086(12) 0.0184(10) Uani 1 1 d . U . . .
H21A H 0.633333 0.678315 0.223912 0.028 Uiso 1 1 calc GR . . . .
H21B H 0.524967 0.667540 0.236416 0.028 Uiso 1 1 calc GR . . . .
H21C H 0.591495 0.533092 0.235587 0.028 Uiso 1 1 calc GR . . . .
O11 O 0.7033(2) 0.6416(3) 0.42463(8) 0.0160(7) Uani 1 1 d . U . . .
O13 O 0.6310(3) 0.5427(4) 0.47043(11) 0.0487(12) Uani 1 1 d . U . . .
O12 O 0.79950(18) 0.9319(3) 0.36720(8) 0.0137(7) Uani 1 1 d . U . . .
O14 O 0.90351(19) 1.0935(3) 0.32731(8) 0.0146(7) Uani 1 1 d . U . . .
N11 N 0.6130(2) 0.8731(4) 0.38965(9) 0.0118(8) Uani 1 1 d . U . . .
C11 C 0.6377(3) 0.6391(5) 0.44854(13) 0.0201(10) Uani 1 1 d . U . . .
C12 C 0.5662(3) 0.7562(5) 0.44682(12) 0.0192(10) Uani 1 1 d . U . . .
H12A H 0.597247 0.835317 0.461032 0.023 Uiso 1 1 calc R . . . .
H12B H 0.507959 0.728761 0.459223 0.023 Uiso 1 1 calc R . . . .
C13 C 0.5345(3) 0.7977(5) 0.40610(12) 0.0166(10) Uani 1 1 d . U . . .
H13A H 0.517081 0.714871 0.390579 0.020 Uiso 1 1 calc R . . . .
H13B H 0.475347 0.856264 0.405235 0.020 Uiso 1 1 calc R . . . .
C14 C 0.5899(3) 0.9853(4) 0.37181(11) 0.0115(9) Uani 1 1 d . U . . .
H14 H 0.523899 1.015236 0.371583 0.014 Uiso 1 1 calc R . . . .
C15 C 0.6534(3) 1.0700(4) 0.35219(12) 0.0125(9) Uani 1 1 d . U . . .
C110 C 0.7537(3) 1.0368(4) 0.35051(11) 0.0109(9) Uani 1 1 d . U . . .
C19 C 0.8074(3) 1.1292(4) 0.32894(11) 0.0117(9) Uani 1 1 d . U . . .
C18 C 0.7642(3) 1.2430(5) 0.31154(12) 0.0169(10) Uani 1 1 d . U . . .
H18 H 0.802133 1.303116 0.297893 0.020 Uiso 1 1 calc R . . . .
C17 C 0.6640(3) 1.2722(5) 0.31359(12) 0.0200(10) Uani 1 1 d . U . . .
H17 H 0.634380 1.350837 0.301277 0.024 Uiso 1 1 calc R . . . .
C16 C 0.6106(3) 1.1857(5) 0.33353(12) 0.0163(10) Uani 1 1 d . U . . .
H16 H 0.543034 1.204211 0.334800 0.020 Uiso 1 1 calc R . . . .
C111 C 0.9609(3) 1.1850(5) 0.30734(12) 0.0187(10) Uani 1 1 d . U . . .
H11A H 0.929564 1.197408 0.281159 0.028 Uiso 1 1 calc GR . . . .
H11B H 1.026808 1.146683 0.306709 0.028 Uiso 1 1 calc GR . . . .
H11C H 0.965871 1.273728 0.320430 0.028 Uiso 1 1 calc GR . . . .
O2W O 0.8426(2) 1.3300(3) 0.48261(8) 0.0197(7) Uani 1 1 d . U . . .
H2WA H 0.841904 1.404276 0.497716 0.029 Uiso 1 1 d GR . . . .
H2WB H 0.832634 1.362128 0.462036 0.029 Uiso 1 1 d GR . . . .
O3W O 0.7570(3) 1.3832(4) 0.40574(9) 0.0321(9) Uani 1 1 d . . . . .
H3WA H 0.732488 1.460631 0.410137 0.048 Uiso 1 1 d G . . . .
H3WB H 0.752565 1.369937 0.381705 0.048 Uiso 1 1 d G . . . .
O1W O 0.67433(19) 1.1729(3) 0.44443(8) 0.0170(7) Uani 1 1 d . U . . .
H1WA H 0.693937 1.099208 0.437307 0.025 Uiso 1 1 d GR . . . .
H1WB H 0.691510 1.230912 0.429221 0.025 Uiso 1 1 d GR . . . .
Co1 Co 0.74268(4) 0.79528(6) 0.39543(2) 0.00992(16) Uani 1 1 d . U . . .
Co2 Co 0.750000 1.17652(8) 0.500000 0.0116(2) Uani 1 2 d S TU P . .


_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
O21 C21 1.287(5) . ?
O21 Co1 1.942(3) . y
O23 C21 1.238(5) . ?
O23 Co2 2.078(3) . y
O22 C210 1.317(5) . ?
O22 Co1 1.871(3) . y
O24 C29 1.371(5) . ?
O24 C211 1.432(5) . ?
N21 C23 1.469(5) . ?
N21 C24 1.288(5) . ?
N21 Co1 1.923(3) . y
C21 C22 1.511(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.518(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.432(6) . ?
C25 C210 1.414(6) . ?
C25 C26 1.418(6) . ?
C210 C29 1.424(6) . ?
C29 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.399(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.356(6) . ?
C26 H26 0.9500 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
O11 C11 1.300(5) . ?
O11 Co1 1.931(3) . y
O13 C11 1.227(5) . ?
O12 C110 1.306(5) . ?
O12 Co1 1.884(3) . y
O14 C19 1.370(5) . ?
O14 C111 1.428(5) . ?
N11 C13 1.476(5) . ?
N11 C14 1.284(5) . ?
N11 Co1 1.923(3) . y
C11 C12 1.502(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.434(6) . ?
C15 C110 1.420(5) . ?
C15 C16 1.402(6) . ?
C110 C19 1.436(6) . ?
C19 C18 1.371(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.412(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.364(6) . ?
C16 H16 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
O2W H2WA 0.8997 . ?
O2W H2WB 0.7872 . ?
O2W Co2 2.100(3) . y
O3W H3WA 0.8487 . ?
O3W H3WB 0.8520 . ?
O1W H1WA 0.8169 . ?
O1W H1WB 0.8322 . ?
O1W Co2 2.110(3) . y

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
C21 O21 Co1 128.9(3) . . ?
C21 O23 Co2 132.6(3) . . ?
C210 O22 Co1 123.7(3) . . ?
C29 O24 C211 115.7(3) . . ?
C23 N21 Co1 117.0(3) . . ?
C24 N21 C23 119.1(3) . . ?
C24 N21 Co1 123.8(3) . . ?
O21 C21 C22 119.7(4) . . ?
O23 C21 O21 121.9(4) . . ?
O23 C21 C22 118.4(4) . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 C23 113.9(3) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
N21 C23 C22 110.6(3) . . ?
N21 C23 H23A 109.5 . . ?
N21 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N21 C24 H24 116.8 . . ?
N21 C24 C25 126.3(4) . . ?
C25 C24 H24 116.8 . . ?
C210 C25 C24 121.3(4) . . ?
C210 C25 C26 120.1(4) . . ?
C26 C25 C24 118.6(4) . . ?
O22 C210 C25 124.7(4) . . ?
O22 C210 C29 118.0(4) . . ?
C25 C210 C29 117.2(4) . . ?
O24 C29 C210 114.5(3) . . ?
O24 C29 C28 124.3(4) . . ?
C28 C29 C210 121.2(4) . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
O24 C211 H21A 109.5 . . ?
O24 C211 H21B 109.5 . . ?
O24 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C11 O11 Co1 128.0(3) . . ?
C110 O12 Co1 125.9(2) . . ?
C19 O14 C111 116.6(3) . . ?
C13 N11 Co1 117.9(3) . . ?
C14 N11 C13 117.8(3) . . ?
C14 N11 Co1 124.2(3) . . ?
O11 C11 C12 117.1(4) . . ?
O13 C11 O11 121.9(4) . . ?
O13 C11 C12 120.9(4) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.1(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N11 C13 C12 111.3(3) . . ?
N11 C13 H13A 109.4 . . ?
N11 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N11 C14 H14 116.7 . . ?
N11 C14 C15 126.7(4) . . ?
C15 C14 H14 116.7 . . ?
C110 C15 C14 122.2(4) . . ?
C16 C15 C14 116.5(4) . . ?
C16 C15 C110 121.3(4) . . ?
O12 C110 C15 125.4(4) . . ?
O12 C110 C19 118.8(3) . . ?
C15 C110 C19 115.9(4) . . ?
O14 C19 C110 114.6(4) . . ?
O14 C19 C18 123.8(4) . . ?
C18 C19 C110 121.6(4) . . ?
C19 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
O14 C111 H11A 109.5 . . ?
O14 C111 H11B 109.5 . . ?
O14 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
H2WA O2W H2WB 102.2 . . ?
Co2 O2W H2WA 110.8 . . ?
Co2 O2W H2WB 120.3 . . ?
H3WA O3W H3WB 109.4 . . ?
H1WA O1W H1WB 105.9 . . ?
Co2 O1W H1WA 99.0 . . ?
Co2 O1W H1WB 116.2 . . ?
O22 Co1 O21 171.35(12) . . y
O22 Co1 N21 94.24(13) . . y
O22 Co1 O11 88.85(13) . . y
O22 Co1 O12 90.86(12) . . y
O22 Co1 N11 86.32(13) . . y
N21 Co1 O21 94.41(13) . . y
N21 Co1 O11 83.93(13) . . y
O11 Co1 O21 92.37(12) . . y
O12 Co1 O21 89.21(12) . . y
O12 Co1 N21 87.50(13) . . y
O12 Co1 O11 171.38(12) . . y
O12 Co1 N11 95.58(13) . . y
N11 Co1 O21 85.07(13) . . y
N11 Co1 N21 176.87(15) . . y
N11 Co1 O11 93.00(13) . . y
O23 Co2 O23 95.72(17) . 2_656 y
O23 Co2 O2W 87.76(12) . . y
O23 Co2 O2W 175.37(11) 2_656 . y
O23 Co2 O2W 175.37(12) . 2_656 y
O23 Co2 O2W 87.76(12) 2_656 2_656 y
O23 Co2 O1W 87.38(11) . 2_656 y
O23 Co2 O1W 87.38(11) 2_656 . y
O23 Co2 O1W 91.32(11) 2_656 2_656 y
O23 Co2 O1W 91.32(11) . . y
O2W Co2 O2W 88.93(17) 2_656 . y
O2W Co2 O1W 89.50(11) . . y
O2W Co2 O1W 91.88(11) 2_656 . y
O2W Co2 O1W 89.50(11) 2_656 2_656 y
O2W Co2 O1W 91.89(11) . 2_656 y
O1W Co2 O1W 178.06(17) 2_656 . y

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O13 0.90 1.77 2.654(5) 167.1 2_666
O1W H1WA O21 0.82 2.08 2.855(4) 158.6 .

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
O21 C21 C22 C23 -31.7(5) . . . . ?
O23 C21 C22 C23 147.9(4) . . . . ?
O22 C210 C29 O24 3.3(6) . . . . ?
O22 C210 C29 C28 -177.5(4) . . . . ?
O24 C29 C28 C27 179.9(4) . . . . ?
N21 C24 C25 C210 -10.4(7) . . . . ?
N21 C24 C25 C26 170.4(4) . . . . ?
C21 C22 C23 N21 68.6(4) . . . . ?
C23 N21 C24 C25 176.2(4) . . . . ?
C24 N21 C23 C22 124.4(4) . . . . ?
C24 C25 C210 O22 -2.9(7) . . . . ?
C24 C25 C210 C29 179.8(4) . . . . ?
C24 C25 C26 C27 -179.4(4) . . . . ?
C25 C210 C29 O24 -179.2(4) . . . . ?
C25 C210 C29 C28 0.0(6) . . . . ?
C210 O22 Co1 N21 -26.9(3) . . . . ?
C210 O22 Co1 O11 -110.7(3) . . . . ?
C210 O22 Co1 O12 60.6(3) . . . . ?
C210 O22 Co1 N11 156.2(3) . . . . ?
C210 C25 C26 C27 1.5(7) . . . . ?
C210 C29 C28 C27 0.8(7) . . . . ?
C29 C28 C27 C26 -0.4(7) . . . . ?
C28 C27 C26 C25 -0.7(7) . . . . ?
C26 C25 C210 O22 176.3(4) . . . . ?
C26 C25 C210 C29 -1.1(6) . . . . ?
C211 O24 C29 C210 178.3(4) . . . . ?
C211 O24 C29 C28 -0.9(6) . . . . ?
O11 C11 C12 C13 39.6(5) . . . . ?
O13 C11 C12 C13 -137.0(5) . . . . ?
O12 C110 C19 O14 1.9(5) . . . . ?
O12 C110 C19 C18 -178.4(4) . . . . ?
O14 C19 C18 C17 178.5(4) . . . . ?
N11 C14 C15 C110 -0.2(7) . . . . ?
N11 C14 C15 C16 177.8(4) . . . . ?
C11 C12 C13 N11 -74.2(5) . . . . ?
C13 N11 C14 C15 -176.6(4) . . . . ?
C14 N11 C13 C12 -132.3(4) . . . . ?
C14 C15 C110 O12 -2.7(6) . . . . ?
C14 C15 C110 C19 178.3(4) . . . . ?
C14 C15 C16 C17 -179.1(4) . . . . ?
C15 C110 C19 O14 -179.0(3) . . . . ?
C15 C110 C19 C18 0.7(6) . . . . ?
C110 O12 Co1 O21 -86.1(3) . . . . ?
C110 O12 Co1 O22 85.3(3) . . . . ?
C110 O12 Co1 N21 179.5(3) . . . . ?
C110 O12 Co1 N11 -1.1(3) . . . . ?
C110 C15 C16 C17 -1.2(7) . . . . ?
C110 C19 C18 C17 -1.2(7) . . . . ?
C19 C18 C17 C16 0.5(7) . . . . ?
C18 C17 C16 C15 0.7(7) . . . . ?
C16 C15 C110 O12 179.5(4) . . . . ?
C16 C15 C110 C19 0.5(6) . . . . ?
C111 O14 C19 C110 -177.8(3) . . . . ?
C111 O14 C19 C18 2.5(6) . . . . ?
Co1 O21 C21 O23 168.8(3) . . . . ?
Co1 O21 C21 C22 -11.6(5) . . . . ?
Co1 O22 C210 C25 24.7(6) . . . . ?
Co1 O22 C210 C29 -158.0(3) . . . . ?
Co1 N21 C23 C22 -59.2(4) . . . . ?
Co1 N21 C24 C25 0.1(6) . . . . ?
Co1 O11 C11 O13 -166.8(4) . . . . ?
Co1 O11 C11 C12 16.5(6) . . . . ?
Co1 O12 C110 C15 3.1(6) . . . . ?
Co1 O12 C110 C19 -177.9(3) . . . . ?
Co1 N11 C13 C12 48.9(4) . . . . ?
Co1 N11 C14 C15 2.1(6) . . . . ?
Co2 O23 C21 O21 -7.9(6) . . . . ?
Co2 O23 C21 C22 172.5(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -5 -1 0.5995 -0.9865 -4.9964 -1.0101 0.2580 -0.2611 -0.0235
1 -1 -1 0.7615 1.0025 -0.9989 -1.0011 0.0447 -0.0422 -0.0662
0 0 -1 0.0582 0.0002 0.0002 -0.9995 -0.0133 -0.0148 -0.0039
0 0 1 0.0582 -0.0002 -0.0002 0.9995 0.0133 0.0148 0.0039
-5 -1 4 0.5988 -4.9965 -1.0010 3.9936 0.0924 -0.0777 0.2453
5 1 -4 0.5988 4.9965 1.0010 -3.9936 -0.0924 0.0777 -0.2453
1 5 1 0.5995 0.9865 4.9964 1.0101 -0.2580 0.2611 0.0235
-1 1 1 0.7615 -1.0025 0.9989 1.0011 -0.0447 0.0422 0.0662

_olex2_date_sample_data_collection 2015-01-26
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Plus Series'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a hair in perfluoroether oil'
_olex2_submission_original_sample_id ICVU_243
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a140628mas3
_database_code_depnum_ccdc_archive 'CCDC 1977640'
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ICVU-218
_chemical_formula_moiety         'C32 H41 Co2 N2 O9, C3 H7 N O'
_chemical_formula_sum            'C35 H48 Co2 N3 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         788.62

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5739(7)
_cell_length_b                   19.9284(9)
_cell_length_c                   12.7149(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.9666(6)
_cell_angle_gamma                90
_cell_volume                     3633.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5828
_cell_measurement_theta_min      2.4891
_cell_measurement_theta_max      26.8340
_cell_measurement_temperature    173

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652

_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      173

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            20763
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         28.016
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             8413
_reflns_number_gt                6339
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0989
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         8413
_refine_ls_number_parameters     549
_refine_ls_number_restraints     43
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.9867P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C9A 0.5401(3) 0.79488(16) 0.1133(3) 0.0269(8) Uani d . P D 0.756(6) A 1
H H9A 0.4818 0.8053 0.1254 0.032 Uiso calc U P R 0.756(6) A 1
C C10A 0.5127(3) 0.7629(3) -0.0043(4) 0.0291(12) Uani d . P D 0.756(6) A 1
H H10A 0.4696 0.7929 -0.0634 0.035 Uiso calc U P R 0.756(6) A 1
H H10B 0.569 0.756 -0.0213 0.035 Uiso calc U P R 0.756(6) A 1
C C11A 0.5973(3) 0.85847(15) 0.1323(3) 0.0346(10) Uani d . P D 0.756(6) A 1
H H11A 0.6186 0.8715 0.2137 0.042 Uiso calc U P R 0.756(6) A 1
H H11B 0.6534 0.8492 0.1162 0.042 Uiso calc U P R 0.756(6) A 1
C C12A 0.5453(8) 0.9167(4) 0.0594(10) 0.052(3) Uani d . P D 0.756(6) A 1
H H12A 0.5288 0.9059 -0.0213 0.078 Uiso calc U P R 0.756(6) A 1
H H12B 0.585 0.9567 0.0795 0.078 Uiso calc U P R 0.756(6) A 1
H H12C 0.4884 0.9253 0.0727 0.078 Uiso calc U P R 0.756(6) A 1
C C9B 0.5883(8) 0.7937(4) 0.1025(8) 0.025(2) Uani d U P D 0.244(6) A 2
H H9B 0.6523 0.8107 0.1172 0.03 Uiso calc U P R 0.244(6) A 2
C C10B 0.5441(9) 0.7599(8) -0.0149(11) 0.019(3) Uani d . P D 0.244(6) A 2
H H10C 0.5928 0.7385 -0.0354 0.023 Uiso calc U P R 0.244(6) A 2
H H10D 0.5109 0.7935 -0.0742 0.023 Uiso calc U P R 0.244(6) A 2
C C11B 0.5283(8) 0.8472(4) 0.1224(8) 0.031(3) Uani d U P D 0.244(6) A 2
H H11C 0.5525 0.8583 0.2048 0.037 Uiso calc U P R 0.244(6) A 2
H H11D 0.4639 0.8302 0.0996 0.037 Uiso calc U P R 0.244(6) A 2
C C12B 0.527(3) 0.9097(9) 0.055(2) 0.038(5) Uani d U P D 0.244(6) A 2
H H12D 0.488 0.9438 0.0691 0.056 Uiso calc U P R 0.244(6) A 2
H H12E 0.5912 0.927 0.0782 0.056 Uiso calc U P R 0.244(6) A 2
H H12F 0.5027 0.8989 -0.0269 0.056 Uiso calc U P R 0.244(6) A 2
C C33A 0.3483(3) 0.6295(3) 0.0917(4) 0.0265(12) Uani d . P . 0.572(8) B 3
H H33A 0.3244 0.6532 0.0164 0.032 Uiso calc U P R 0.572(8) B 3
C C34A 0.3940(8) 0.5631(6) 0.0760(8) 0.026(2) Uani d . P . 0.572(8) B 3
H H34A 0.4127 0.5357 0.1464 0.031 Uiso calc U P R 0.572(8) B 3
H H34B 0.3489 0.5368 0.0122 0.031 Uiso calc U P R 0.572(8) B 3
C C35A 0.2679(4) 0.6233(3) 0.1293(5) 0.0360(13) Uani d . P . 0.572(8) B 3
H H35A 0.2387 0.668 0.1232 0.043 Uiso calc U P R 0.572(8) B 3
H H35B 0.2207 0.5931 0.0753 0.043 Uiso calc U P R 0.572(8) B 3
C C36A 0.2914(4) 0.5975(4) 0.2472(6) 0.060(2) Uani d . P . 0.572(8) B 3
H H36A 0.3346 0.5597 0.2616 0.09 Uiso calc U P R 0.572(8) B 3
H H36B 0.2343 0.5826 0.2553 0.09 Uiso calc U P R 0.572(8) B 3
H H36C 0.3206 0.6333 0.3024 0.09 Uiso calc U P R 0.572(8) B 3
C C33B 0.3647(8) 0.6123(5) 0.1440(11) 0.066(2) Uani d U P . 0.428(8) B 4
H H33B 0.3205 0.6338 0.0722 0.079 Uiso calc U P R 0.428(8) B 4
C C34B 0.3906(14) 0.5649(10) 0.0852(16) 0.051(4) Uani d U P . 0.428(8) B 4
H H34C 0.3358 0.5555 0.014 0.061 Uiso calc U P R 0.428(8) B 4
H H34D 0.4045 0.5233 0.1313 0.061 Uiso calc U P R 0.428(8) B 4
C C35B 0.2916(7) 0.5996(5) 0.1842(10) 0.055(2) Uani d U P . 0.428(8) B 4
H H35C 0.31 0.5588 0.2322 0.066 Uiso calc U P R 0.428(8) B 4
H H35D 0.2354 0.5876 0.1162 0.066 Uiso calc U P R 0.428(8) B 4
C C36B 0.2616(7) 0.6489(4) 0.2486(9) 0.075(3) Uani d U P . 0.428(8) B 4
H H36D 0.3164 0.6714 0.3042 0.113 Uiso calc U P R 0.428(8) B 4
H H36E 0.2277 0.6259 0.2888 0.113 Uiso calc U P R 0.428(8) B 4
H H36F 0.2208 0.6821 0.1958 0.113 Uiso calc U P R 0.428(8) B 4
C C1 0.71263(16) 0.57869(11) 0.43891(18) 0.0278(5) Uani d . . . 1.0 . .
C C2 0.66517(15) 0.62717(11) 0.35365(17) 0.0241(5) Uani d . . . 1.0 . .
C C3 0.70277(16) 0.69254(11) 0.36831(18) 0.0281(5) Uani d . . . 1.0 . .
C C4 0.78320(17) 0.70777(13) 0.4668(2) 0.0381(6) Uani d . . . 1.0 . .
H H4 0.8086 0.7518 0.4764 0.046 Uiso calc U . R 1.0 . .
C C5 0.82471(18) 0.66039(13) 0.5478(2) 0.0412(6) Uani d . . . 1.0 . .
H H5 0.8778 0.6719 0.6141 0.049 Uiso calc U . R 1.0 . .
C C6 0.79002(17) 0.59504(13) 0.5343(2) 0.0370(6) Uani d . . . 1.0 . .
H H6 0.8197 0.562 0.5908 0.044 Uiso calc U . R 1.0 . .
C C7 0.7155(2) 0.46433(13) 0.4984(2) 0.0426(6) Uani d . . . 1.0 . .
H H7A 0.7814 0.4596 0.5108 0.064 Uiso calc U . R 1.0 . .
H H7B 0.6833 0.4216 0.4711 0.064 Uiso calc U . R 1.0 . .
H H7C 0.7106 0.4768 0.5703 0.064 Uiso calc U . R 1.0 . .
C C8 0.66106(18) 0.74532(12) 0.2871(2) 0.0363(6) Uani d . . . 1.0 . .
H H8 0.6883 0.7887 0.305 0.044 Uiso calc U . R 1.0 . .
C C14 0.64788(15) 0.62046(11) 0.00774(18) 0.0254(5) Uani d . . . 1.0 . .
C C15 0.74479(16) 0.61202(11) 0.01212(19) 0.0278(5) Uani d . . . 1.0 . .
C C16 0.82162(16) 0.63373(12) 0.1065(2) 0.0333(5) Uani d . . . 1.0 . .
H H16 0.8126 0.6533 0.1696 0.04 Uiso calc U . R 1.0 . .
C C17 0.91055(17) 0.62721(12) 0.1094(2) 0.0387(6) Uani d . . . 1.0 . .
H H17 0.9621 0.6427 0.1743 0.046 Uiso calc U . R 1.0 . .
C C18 0.92608(18) 0.59832(12) 0.0189(2) 0.0379(6) Uani d . . . 1.0 . .
C C19 0.84976(18) 0.57719(13) -0.0750(2) 0.0395(6) Uani d . . . 1.0 . .
H H19 0.8589 0.5581 -0.1383 0.047 Uiso calc U . R 1.0 . .
C C20 0.76040(17) 0.58328(12) -0.0785(2) 0.0337(5) Uani d . . . 1.0 . .
H H20 0.7091 0.5677 -0.1434 0.04 Uiso calc U . R 1.0 . .
C C21 1.02456(19) 0.58976(15) 0.0268(3) 0.0535(8) Uani d . . . 1.0 . .
H H21A 1.0239 0.5651 -0.0402 0.08 Uiso calc U . R 1.0 . .
H H21B 1.0609 0.5646 0.0962 0.08 Uiso calc U . R 1.0 . .
H H21C 1.0529 0.634 0.0295 0.08 Uiso calc U . R 1.0 . .
C C22 0.30538(16) 0.66640(11) -0.27285(18) 0.0270(5) Uani d . . . 1.0 . .
C C23 0.22379(16) 0.69028(11) -0.37543(18) 0.0291(5) Uani d . . . 1.0 . .
C C24 0.13532(17) 0.69159(13) -0.3740(2) 0.0379(6) Uani d . . . 1.0 . .
H H24 0.1258 0.6757 -0.3089 0.046 Uiso calc U . R 1.0 . .
C C25 0.06050(19) 0.71603(14) -0.4675(2) 0.0460(7) Uani d . . . 1.0 . .
H H25 0.0003 0.7173 -0.4652 0.055 Uiso calc U . R 1.0 . .
C C26 0.07222(19) 0.73864(13) -0.5640(2) 0.0424(7) Uani d . . . 1.0 . .
C C27 0.1599(2) 0.73578(13) -0.5657(2) 0.0438(7) Uani d . . . 1.0 . .
H H27 0.1688 0.7503 -0.6319 0.053 Uiso calc U . R 1.0 . .
C C28 0.23566(18) 0.71208(12) -0.47256(19) 0.0343(6) Uani d . . . 1.0 . .
H H28 0.2957 0.7108 -0.4753 0.041 Uiso calc U . R 1.0 . .
C C29 -0.0100(2) 0.76622(16) -0.6654(2) 0.0621(9) Uani d . . . 1.0 . .
H H29A -0.0115 0.8152 -0.6596 0.093 Uiso calc U . R 1.0 . .
H H29B -0.0681 0.7474 -0.6654 0.093 Uiso calc U . R 1.0 . .
H H29C -0.0034 0.7539 -0.7364 0.093 Uiso calc U . R 1.0 . .
C C30 0.9711(3) 0.4850(2) 0.2586(3) 0.0773(12) Uani d . . . 1.0 . .
H H30 0.9405 0.4507 0.2053 0.093 Uiso calc U . R 1.0 . .
C C31 0.8277(3) 0.49810(19) 0.2858(3) 0.0726(10) Uani d . . . 1.0 . .
H H31A 0.8039 0.4655 0.2234 0.109 Uiso calc U . R 1.0 . .
H H31B 0.7908 0.5394 0.2639 0.109 Uiso calc U . R 1.0 . .
H H31C 0.8228 0.4794 0.3545 0.109 Uiso calc U . R 1.0 . .
C C32 0.9641(3) 0.5674(2) 0.3930(3) 0.0847(12) Uani d . . . 1.0 . .
H H32A 1.0278 0.5767 0.3999 0.127 Uiso calc U . R 1.0 . .
H H32B 0.9651 0.5535 0.4674 0.127 Uiso calc U . R 1.0 . .
H H32C 0.926 0.6079 0.3673 0.127 Uiso calc U . R 1.0 . .
Co Co1 0.44263(2) 0.61926(2) -0.11054(2) 0.02465(9) Uani d . . . 1.0 . .
Co Co2 0.53368(2) 0.65677(2) 0.13205(2) 0.02337(9) Uani d . . . 1.0 . .
N N1 0.59010(15) 0.73869(9) 0.19265(16) 0.0346(5) Uani d . . . 1.0 . .
N N2 0.92365(19) 0.51283(13) 0.3087(2) 0.0530(6) Uani d . . . 1.0 . .
N N3 0.42776(15) 0.67037(13) 0.1724(2) 0.0363(5) Uani d . . . 1.0 . .
O O1 0.67371(11) 0.51550(8) 0.41481(13) 0.0323(4) Uani d . . . 1.0 . .
O O2 0.58928(10) 0.60758(7) 0.26868(12) 0.0255(3) Uani d . . . 1.0 . .
O O3 0.47091(11) 0.70332(7) -0.00584(12) 0.0308(4) Uani d . . . 1.0 . .
O O4 0.64250(10) 0.63738(7) 0.10145(12) 0.0264(3) Uani d . . . 1.0 . .
O O5 0.58062(11) 0.61092(8) -0.08584(13) 0.0295(4) Uani d . . . 1.0 . .
O O6 0.38656(11) 0.67014(9) -0.27306(13) 0.0362(4) Uani d . . . 1.0 . .
O O7 0.29275(11) 0.64293(8) -0.18805(13) 0.0330(4) Uani d . . . 1.0 . .
O O8 1.05378(19) 0.49774(16) 0.2715(2) 0.0915(9) Uani d . . . 1.0 . .
O O9 0.47112(10) 0.57833(7) 0.05298(12) 0.0236(3) Uani d . . . 1.0 . .
O O10 0.41215(13) 0.52327(9) -0.17172(17) 0.0351(4) Uani d . . . 1.0 . .
H H10E 0.394(2) 0.5093(14) -0.235(3) 0.044(9) Uiso d . . . 1.0 . .
H H10F 0.439(2) 0.4945(17) -0.133(3) 0.066(12) Uiso d . . . 1.0 . .
H H3A 0.447(2) 0.6586(14) 0.245(3) 0.048(9) Uiso d . . . 1.0 . .
H H3B 0.411(2) 0.7083(16) 0.174(3) 0.055(10) Uiso d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C9A N1 . 1.505(4) ?
C9A C11A . 1.513(5) ?
C9A C10A . 1.525(5) ?
C9A H9A . 1.0 ?
C10A O3 . 1.350(6) ?
C10A H10A . 0.99 ?
C10A H10B . 0.99 ?
C11A C12A . 1.508(7) ?
C11A H11A . 0.99 ?
C11A H11B . 0.99 ?
C12A H12A . 0.98 ?
C12A H12B . 0.98 ?
C12A H12C . 0.98 ?
C9B C11B . 1.503(12) ?
C9B C10B . 1.534(13) ?
C9B N1 . 1.578(10) ?
C9B H9B . 1.0 ?
C10B O3 . 1.640(15) ?
C10B H10C . 0.99 ?
C10B H10D . 0.99 ?
C11B C12B . 1.511(16) ?
C11B H11C . 0.99 ?
C11B H11D . 0.99 ?
C12B H12D . 0.98 ?
C12B H12E . 0.98 ?
C12B H12F . 0.98 ?
C33A N3 . 1.503(5) ?
C33A C35A . 1.509(7) ?
C33A C34A . 1.553(12) ?
C33A H33A . 1.0 ?
C34A O9 . 1.376(14) ?
C34A H34A . 0.99 ?
C34A H34B . 0.99 ?
C35A C36A . 1.489(8) ?
C35A H35A . 0.99 ?
C35A H35B . 0.99 ?
C36A H36A . 0.98 ?
C36A H36B . 0.98 ?
C36A H36C . 0.98 ?
C33B C34B . 1.36(2) ?
C33B C35B . 1.441(12) ?
C33B N3 . 1.469(10) ?
C33B H33B . 1.0 ?
C34B O9 . 1.49(2) ?
C34B H34C . 0.99 ?
C34B H34D . 0.99 ?
C35B C36B . 1.466(12) ?
C35B H35C . 0.99 ?
C35B H35D . 0.99 ?
C36B H36D . 0.98 ?
C36B H36E . 0.98 ?
C36B H36F . 0.98 ?
C1 C6 . 1.375(3) ?
C1 O1 . 1.379(3) ?
C1 C2 . 1.425(3) ?
C2 O2 . 1.311(2) ?
C2 C3 . 1.410(3) ?
C3 C4 . 1.416(3) ?
C3 C8 . 1.439(3) ?
C4 C5 . 1.360(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(4) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 O1 . 1.433(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 N1 . 1.283(3) ?
C8 H8 . 0.95 ?
C14 O5 . 1.256(3) ?
C14 O4 . 1.272(3) ?
C14 C15 . 1.498(3) ?
C15 C20 . 1.390(3) ?
C15 C16 . 1.392(3) ?
C16 C17 . 1.377(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.382(4) ?
C18 C21 . 1.507(4) ?
C19 C20 . 1.380(3) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 O7 . 1.259(3) ?
C22 O6 . 1.268(3) ?
C22 C23 . 1.500(3) ?
C23 C24 . 1.385(3) ?
C23 C28 . 1.388(3) ?
C24 C25 . 1.388(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.385(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.375(4) ?
C26 C29 . 1.521(3) ?
C27 C28 . 1.388(3) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 O8 . 1.258(5) ?
C30 N2 . 1.275(4) ?
C30 H30 . 0.95 ?
C31 N2 . 1.438(4) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 N2 . 1.483(4) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
Co1 O10 . 2.0497(17) ?
Co1 O5 . 2.0537(16) ?
Co1 O3 . 2.0772(15) ?
Co1 O9 . 2.1130(15) ?
Co1 O6 . 2.1570(16) ?
Co1 O7 . 2.2017(16) ?
Co1 Co2 . 2.9446(4) ?
Co2 N1 . 1.8715(19) ?
Co2 O3 . 1.8848(15) ?
Co2 O2 . 1.8855(14) ?
Co2 O9 . 1.9076(14) ?
Co2 O4 . 1.9204(16) ?
Co2 N3 . 1.928(2) ?
N3 H3A . 0.88(3) ?
N3 H3B . 0.80(3) ?
O10 H10E . 0.79(3) ?
O10 H10F . 0.76(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C9A C11A . . 113.4(3) ?
N1 C9A C10A . . 102.7(3) ?
C11A C9A C10A . . 115.4(3) ?
N1 C9A H9A . . 108.3 ?
C11A C9A H9A . . 108.3 ?
C10A C9A H9A . . 108.3 ?
O3 C10A C9A . . 109.3(4) ?
O3 C10A H10A . . 109.8 ?
C9A C10A H10A . . 109.8 ?
O3 C10A H10B . . 109.8 ?
C9A C10A H10B . . 109.8 ?
H10A C10A H10B . . 108.3 ?
C12A C11A C9A . . 113.9(5) ?
C12A C11A H11A . . 108.8 ?
C9A C11A H11A . . 108.8 ?
C12A C11A H11B . . 108.8 ?
C9A C11A H11B . . 108.8 ?
H11A C11A H11B . . 107.7 ?
C11A C12A H12A . . 109.5 ?
C11A C12A H12B . . 109.5 ?
H12A C12A H12B . . 109.5 ?
C11A C12A H12C . . 109.5 ?
H12A C12A H12C . . 109.5 ?
H12B C12A H12C . . 109.5 ?
C11B C9B C10B . . 113.8(9) ?
C11B C9B N1 . . 102.0(8) ?
C10B C9B N1 . . 106.1(8) ?
C11B C9B H9B . . 111.5 ?
C10B C9B H9B . . 111.5 ?
N1 C9B H9B . . 111.5 ?
C9B C10B O3 . . 107.0(9) ?
C9B C10B H10C . . 110.3 ?
O3 C10B H10C . . 110.3 ?
C9B C10B H10D . . 110.3 ?
O3 C10B H10D . . 110.3 ?
H10C C10B H10D . . 108.6 ?
C9B C11B C12B . . 111.0(15) ?
C9B C11B H11C . . 109.4 ?
C12B C11B H11C . . 109.4 ?
C9B C11B H11D . . 109.4 ?
C12B C11B H11D . . 109.4 ?
H11C C11B H11D . . 108.0 ?
C11B C12B H12D . . 109.5 ?
C11B C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
C11B C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
N3 C33A C35A . . 113.1(4) ?
N3 C33A C34A . . 104.6(5) ?
C35A C33A C34A . . 116.7(6) ?
N3 C33A H33A . . 107.3 ?
C35A C33A H33A . . 107.3 ?
C34A C33A H33A . . 107.3 ?
O9 C34A C33A . . 108.7(8) ?
O9 C34A H34A . . 109.9 ?
C33A C34A H34A . . 109.9 ?
O9 C34A H34B . . 109.9 ?
C33A C34A H34B . . 109.9 ?
H34A C34A H34B . . 108.3 ?
C36A C35A C33A . . 116.1(5) ?
C36A C35A H35A . . 108.3 ?
C33A C35A H35A . . 108.3 ?
C36A C35A H35B . . 108.3 ?
C33A C35A H35B . . 108.3 ?
H35A C35A H35B . . 107.4 ?
C35A C36A H36A . . 109.5 ?
C35A C36A H36B . . 109.5 ?
H36A C36A H36B . . 109.5 ?
C35A C36A H36C . . 109.5 ?
H36A C36A H36C . . 109.5 ?
H36B C36A H36C . . 109.5 ?
C34B C33B C35B . . 121.3(12) ?
C34B C33B N3 . . 111.6(11) ?
C35B C33B N3 . . 126.6(8) ?
C34B C33B H33B . . 92.4 ?
C35B C33B H33B . . 92.4 ?
N3 C33B H33B . . 92.4 ?
C33B C34B O9 . . 119.4(14) ?
C33B C34B H34C . . 107.5 ?
O9 C34B H34C . . 107.5 ?
C33B C34B H34D . . 107.5 ?
O9 C34B H34D . . 107.5 ?
H34C C34B H34D . . 107.0 ?
C33B C35B C36B . . 123.3(8) ?
C33B C35B H35C . . 106.5 ?
C36B C35B H35C . . 106.5 ?
C33B C35B H35D . . 106.5 ?
C36B C35B H35D . . 106.5 ?
H35C C35B H35D . . 106.5 ?
C35B C36B H36D . . 109.5 ?
C35B C36B H36E . . 109.5 ?
H36D C36B H36E . . 109.5 ?
C35B C36B H36F . . 109.5 ?
H36D C36B H36F . . 109.5 ?
H36E C36B H36F . . 109.5 ?
C6 C1 O1 . . 124.8(2) ?
C6 C1 C2 . . 121.8(2) ?
O1 C1 C2 . . 113.42(18) ?
O2 C2 C3 . . 125.31(19) ?
O2 C2 C1 . . 117.27(19) ?
C3 C2 C1 . . 117.41(19) ?
C2 C3 C4 . . 119.6(2) ?
C2 C3 C8 . . 122.17(19) ?
C4 C3 C8 . . 118.3(2) ?
C5 C4 C3 . . 121.0(2) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
C4 C5 C6 . . 120.6(2) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C1 C6 C5 . . 119.6(2) ?
C1 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
O1 C7 H7A . . 109.5 ?
O1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 C3 . . 125.4(2) ?
N1 C8 H8 . . 117.3 ?
C3 C8 H8 . . 117.3 ?
O5 C14 O4 . . 126.3(2) ?
O5 C14 C15 . . 118.3(2) ?
O4 C14 C15 . . 115.37(19) ?
C20 C15 C16 . . 118.2(2) ?
C20 C15 C14 . . 121.0(2) ?
C16 C15 C14 . . 120.8(2) ?
C17 C16 C15 . . 120.7(2) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 121.0(2) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C19 C18 C17 . . 118.2(2) ?
C19 C18 C21 . . 122.2(3) ?
C17 C18 C21 . . 119.6(3) ?
C20 C19 C18 . . 121.1(2) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C15 . . 120.7(2) ?
C19 C20 H20 . . 119.7 ?
C15 C20 H20 . . 119.7 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O7 C22 O6 . . 120.9(2) ?
O7 C22 C23 . . 120.0(2) ?
O6 C22 C23 . . 119.1(2) ?
C24 C23 C28 . . 119.0(2) ?
C24 C23 C22 . . 120.3(2) ?
C28 C23 C22 . . 120.8(2) ?
C23 C24 C25 . . 120.1(3) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C26 C25 C24 . . 121.1(3) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C27 C26 C25 . . 118.4(2) ?
C27 C26 C29 . . 121.0(3) ?
C25 C26 C29 . . 120.7(3) ?
C26 C27 C28 . . 121.3(3) ?
C26 C27 H27 . . 119.3 ?
C28 C27 H27 . . 119.3 ?
C27 C28 C23 . . 120.1(3) ?
C27 C28 H28 . . 120.0 ?
C23 C28 H28 . . 120.0 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O8 C30 N2 . . 127.6(4) ?
O8 C30 H30 . . 116.2 ?
N2 C30 H30 . . 116.2 ?
N2 C31 H31A . . 109.5 ?
N2 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
N2 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N2 C32 H32A . . 109.5 ?
N2 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N2 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O10 Co1 O5 . . 93.22(7) ?
O10 Co1 O3 . . 162.87(8) ?
O5 Co1 O3 . . 91.13(6) ?
O10 Co1 O9 . . 86.67(7) ?
O5 Co1 O9 . . 90.74(6) ?
O3 Co1 O9 . . 76.71(6) ?
O10 Co1 O6 . . 97.35(7) ?
O5 Co1 O6 . . 101.12(6) ?
O3 Co1 O6 . . 98.06(6) ?
O9 Co1 O6 . . 167.20(6) ?
O10 Co1 O7 . . 88.97(7) ?
O5 Co1 O7 . . 161.66(6) ?
O3 Co1 O7 . . 92.10(6) ?
O9 Co1 O7 . . 107.58(6) ?
O6 Co1 O7 . . 60.54(6) ?
O10 Co1 Co2 . . 125.45(6) ?
O5 Co1 Co2 . . 79.22(4) ?
O3 Co1 Co2 . . 39.55(4) ?
O9 Co1 Co2 . . 40.26(4) ?
O6 Co1 Co2 . . 137.19(5) ?
O7 Co1 Co2 . . 114.05(4) ?
N1 Co2 O3 . . 86.76(7) ?
N1 Co2 O2 . . 95.80(7) ?
O3 Co2 O2 . . 176.39(7) ?
N1 Co2 O9 . . 173.20(7) ?
O3 Co2 O9 . . 86.57(6) ?
O2 Co2 O9 . . 90.92(6) ?
N1 Co2 O4 . . 87.09(8) ?
O3 Co2 O4 . . 95.10(7) ?
O2 Co2 O4 . . 87.58(7) ?
O9 Co2 O4 . . 92.17(6) ?
N1 Co2 N3 . . 94.64(10) ?
O3 Co2 N3 . . 89.50(9) ?
O2 Co2 N3 . . 87.76(9) ?
O9 Co2 N3 . . 86.64(8) ?
O4 Co2 N3 . . 175.17(9) ?
N1 Co2 Co1 . . 127.56(6) ?
O3 Co2 Co1 . . 44.56(4) ?
O2 Co2 Co1 . . 133.91(5) ?
O9 Co2 Co1 . . 45.71(4) ?
O4 Co2 Co1 . . 80.73(4) ?
N3 Co2 Co1 . . 101.66(7) ?
C8 N1 C9A . . 125.6(2) ?
C8 N1 C9B . . 111.9(4) ?
C8 N1 Co2 . . 124.74(17) ?
C9A N1 Co2 . . 109.62(16) ?
C9B N1 Co2 . . 115.7(3) ?
C30 N2 C31 . . 124.8(4) ?
C30 N2 C32 . . 120.9(4) ?
C31 N2 C32 . . 114.2(3) ?
C33B N3 Co2 . . 112.6(4) ?
C33A N3 Co2 . . 107.7(2) ?
C33B N3 H3A . . 88.3(19) ?
C33A N3 H3A . . 115.0(19) ?
Co2 N3 H3A . . 105.3(19) ?
C33B N3 H3B . . 124.(2) ?
C33A N3 H3B . . 110.(2) ?
Co2 N3 H3B . . 117.(2) ?
H3A N3 H3B . . 102.(3) ?
C1 O1 C7 . . 116.86(18) ?
C2 O2 Co2 . . 123.13(14) ?
C10A O3 Co2 . . 110.3(2) ?
C10B O3 Co2 . . 106.3(5) ?
C10A O3 Co1 . . 134.3(2) ?
C10B O3 Co1 . . 119.3(4) ?
Co2 O3 Co1 . . 95.89(6) ?
C14 O4 Co2 . . 128.98(14) ?
C14 O5 Co1 . . 124.68(15) ?
C22 O6 Co1 . . 90.10(13) ?
C22 O7 Co1 . . 88.30(14) ?
C34A O9 Co2 . . 112.2(4) ?
C34B O9 Co2 . . 108.3(7) ?
C34A O9 Co1 . . 115.4(4) ?
C34B O9 Co1 . . 117.7(7) ?
Co2 O9 Co1 . . 94.03(6) ?
Co1 O10 H10E . . 131.(2) ?
Co1 O10 H10F . . 118.(3) ?
H10E O10 H10F . . 106.(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C9A_a C10A_a O3 . . . . 49.7(4) ?
C11A C9A C10A O3 . . . . 173.5(3) ?
N1 C9A C11A C12A . . . . -175.6(6) ?
C10A C9A C11A C12A . . . . 66.3(7) ?
C11B C9B C10B O3 . . . . -81.1(12) ?
N1 C9B C10B O3 . . . . 30.2(10) ?
C10B C9B C11B C12B . . . . -73.8(17) ?
N1 C9B C11B C12B . . . . 172.4(14) ?
N3 C33A C34A O9 . . . . -48.2(6) ?
C35A C33A C34A O9 . . . . -174.1(5) ?
N3 C33A C35A C36A . . . . -53.9(6) ?
C34A C33A C35A C36A . . . . 67.5(7) ?
C35B C33B C34B O9 . . . . -175.4(11) ?
N3 C33B C34B O9 . . . . -3.(2) ?
C34B C33B C35B C36B . . . . 179.5(15) ?
N3 C33B C35B C36B . . . . 8.6(19) ?
C6 C1 C2 O2 . . . . -176.6(2) ?
O1 C1 C2 O2 . . . . 3.9(3) ?
C6 C1 C2 C3 . . . . 2.5(3) ?
O1 C1 C2 C3 . . . . -176.98(19) ?
O2 C2 C3 C4 . . . . 177.3(2) ?
C1 C2 C3 C4 . . . . -1.7(3) ?
O2 C2 C3 C8 . . . . -1.5(4) ?
C1 C2 C3 C8 . . . . 179.5(2) ?
C2 C3 C4 C5 . . . . -0.2(4) ?
C8 C3 C4 C5 . . . . 178.6(2) ?
C3 C4 C5 C6 . . . . 1.5(4) ?
O1 C1 C6 C5 . . . . 178.1(2) ?
C2 C1 C6 C5 . . . . -1.3(4) ?
C4 C5 C6 C1 . . . . -0.7(4) ?
C2 C3 C8 N1 . . . . -3.5(4) ?
C4 C3 C8 N1 . . . . 177.7(3) ?
O5 C14 C15 C20 . . . . -11.0(3) ?
O4 C14 C15 C20 . . . . 169.4(2) ?
O5 C14 C15 C16 . . . . 168.0(2) ?
O4 C14 C15 C16 . . . . -11.6(3) ?
C20 C15 C16 C17 . . . . 0.4(3) ?
C14 C15 C16 C17 . . . . -178.6(2) ?
C15 C16 C17 C18 . . . . -0.6(4) ?
C16 C17 C18 C19 . . . . 1.0(4) ?
C16 C17 C18 C21 . . . . -177.8(2) ?
C17 C18 C19 C20 . . . . -1.2(4) ?
C21 C18 C19 C20 . . . . 177.5(2) ?
C18 C19 C20 C15 . . . . 1.1(4) ?
C16 C15 C20 C19 . . . . -0.7(3) ?
C14 C15 C20 C19 . . . . 178.4(2) ?
O7 C22 C23 C24 . . . . 5.1(3) ?
O6 C22 C23 C24 . . . . -175.0(2) ?
O7 C22 C23 C28 . . . . -175.7(2) ?
O6 C22 C23 C28 . . . . 4.2(3) ?
C28 C23 C24 C25 . . . . -1.6(4) ?
C22 C23 C24 C25 . . . . 177.6(2) ?
C23 C24 C25 C26 . . . . 0.8(4) ?
C24 C25 C26 C27 . . . . 0.6(4) ?
C24 C25 C26 C29 . . . . -179.1(3) ?
C25 C26 C27 C28 . . . . -1.2(4) ?
C29 C26 C27 C28 . . . . 178.5(2) ?
C26 C27 C28 C23 . . . . 0.4(4) ?
C24 C23 C28 C27 . . . . 1.0(4) ?
C22 C23 C28 C27 . . . . -178.2(2) ?
C3 C8 N1 C9A . . . . 173.3(3) ?
C3 C8 N1 C9B . . . . -155.4(5) ?
C3 C8 N1 Co2 . . . . -7.3(4) ?
C11A C9A N1 C8 . . . . 18.9(5) ?
C10A C9A N1 C8 . . . . 144.1(3) ?
C11A C9A N1 C9B . . . . -53.0(7) ?
C10A C9A N1 C9B . . . . 72.2(7) ?
C11A C9A N1 Co2 . . . . -160.6(2) ?
C10A C9A N1 Co2 . . . . -35.4(3) ?
C11B C9B N1 C8 . . . . -93.6(7) ?
C10B C9B N1 C8 . . . . 147.1(7) ?
C11B C9B N1 C9A . . . . 30.0(6) ?
C10B C9B N1 C9A . . . . -89.3(10) ?
C11B C9B N1 Co2 . . . . 115.3(6) ?
C10B C9B N1 Co2 . . . . -4.1(9) ?
O3 Co2 N1 C8 . . . . -166.3(2) ?
O2 Co2 N1 C8 . . . . 16.2(2) ?
O4 Co2 N1 C8 . . . . -71.1(2) ?
N3 Co2 N1 C8 . . . . 104.4(2) ?
Co1 Co2 N1 C8 . . . . -147.0(2) ?
O3 Co2 N1 C9A . . . . 13.2(2) ?
O2 Co2 N1 C9A . . . . -164.3(2) ?
O4 Co2 N1 C9A . . . . 108.5(2) ?
N3 Co2 N1 C9A . . . . -76.1(2) ?
Co1 Co2 N1 C9A . . . . 32.5(2) ?
O3 Co2 N1 C9B . . . . -19.3(5) ?
O2 Co2 N1 C9B . . . . 163.2(5) ?
O4 Co2 N1 C9B . . . . 76.0(5) ?
N3 Co2 N1 C9B . . . . -108.6(5) ?
Co1 Co2 N1 C9B . . . . 0.0(5) ?
O8 C30 N2 C31 . . . . 176.8(3) ?
O8 C30 N2 C32 . . . . 0.4(5) ?
C34B C33B N3 C33A . . . . 78.9(14) ?
C35B C33B N3 C33A . . . . -109.5(18) ?
C34B C33B N3 Co2 . . . . -6.2(14) ?
C35B C33B N3 Co2 . . . . 165.4(10) ?
C35A C33A N3 C33B . . . . 62.3(10) ?
C34A C33A N3 C33B . . . . -65.8(11) ?
C35A C33A N3 Co2 . . . . 167.3(3) ?
C34A C33A N3 Co2 . . . . 39.2(6) ?
C6 C1 O1 C7 . . . . 2.6(3) ?
C2 C1 O1 C7 . . . . -178.0(2) ?
C3 C2 O2 Co2 . . . . 16.1(3) ?
C1 C2 O2 Co2 . . . . -164.91(15) ?
N1 Co2 O2 C2 . . . . -20.28(18) ?
O9 Co2 O2 C2 . . . . 158.68(16) ?
O4 Co2 O2 C2 . . . . 66.54(17) ?
N3 Co2 O2 C2 . . . . -114.72(17) ?
Co1 Co2 O2 C2 . . . . 141.21(14) ?
C9A C10A O3 C10B . . . . -122.(2) ?
C9A C10A O3 Co2 . . . . -41.2(4) ?
C9A C10A O3 Co1 . . . . -162.16(19) ?
C9B C10B O3 C10A . . . . 59.9(17) ?
C9B C10B O3 Co2 . . . . -45.3(9) ?
C9B C10B O3 Co1 . . . . -152.0(6) ?
N1 Co2 O3 C10A . . . . 16.1(3) ?
O9 Co2 O3 C10A . . . . -162.5(3) ?
O4 Co2 O3 C10A . . . . -70.6(3) ?
N3 Co2 O3 C10A . . . . 110.8(3) ?
Co1 Co2 O3 C10A . . . . -141.9(3) ?
N1 Co2 O3 C10B . . . . 35.2(5) ?
O9 Co2 O3 C10B . . . . -143.5(5) ?
O4 Co2 O3 C10B . . . . -51.6(5) ?
N3 Co2 O3 C10B . . . . 129.9(5) ?
Co1 Co2 O3 C10B . . . . -122.9(5) ?
N1 Co2 O3 Co1 . . . . 158.05(9) ?
O9 Co2 O3 Co1 . . . . -20.61(7) ?
O4 Co2 O3 Co1 . . . . 71.27(7) ?
N3 Co2 O3 Co1 . . . . -107.27(9) ?
O5 C14 O4 Co2 . . . . -2.2(3) ?
C15 C14 O4 Co2 . . . . 177.27(13) ?
O4 C14 O5 Co1 . . . . -0.9(3) ?
C15 C14 O5 Co1 . . . . 179.65(13) ?
O7 C22 O6 Co1 . . . . 4.6(2) ?
C23 C22 O6 Co1 . . . . -175.27(17) ?
O6 C22 O7 Co1 . . . . -4.5(2) ?
C23 C22 O7 Co1 . . . . 175.36(18) ?
C33A C34A O9 C34B . . . . 53.(16) ?
C33A C34A O9 Co2 . . . . 34.6(6) ?
C33A C34A O9 Co1 . . . . -71.5(6) ?
C33B C34B O9 C34A . . . . -151.(18) ?
C33B C34B O9 Co2 . . . . 11.0(18) ?
C33B C34B O9 Co1 . . . . -93.9(15) ?

