# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1483795'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_audit_creation_date             2016-07-11
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.07.05 svn.r3305 for OlexSys, GUI svn.r5199)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C96 H120 Co8 N12 O33, 6(H2 O), 2(O)'
_chemical_formula_sum            'C96 H138 Co8 N12 O41'
_chemical_formula_weight         2587.62
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4659(4)
_cell_length_b                   13.4443(5)
_cell_length_c                   17.4957(6)
_cell_angle_alpha                99.925(3)
_cell_angle_beta                 92.684(3)
_cell_angle_gamma                109.885(3)
_cell_volume                     2698.45(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      29.0290
_cell_measurement_theta_min      3.2720
_shelx_estimated_absorpt_T_max   0.782
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7823
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bLOCK
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27913
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.799
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      220.15
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9203
_reflns_number_total             11472
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.608
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.076
_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)+(0.0500P)²+5.1602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H13-O13
 0.9 with sigma of 0.02
 H14-O14
 0.9 with sigma of 0.02
 C13-C23A
 1.52 with sigma of 0.02
 H15A-O15
 0.9 with sigma of 0.02
 H15B-O15
 0.9 with sigma of 0.02
 H15A-H15B
 1.4 with sigma of 0.02
 H16A-O16
 0.9 with sigma of 0.02
 H16B-O16
 0.9 with sigma of 0.02
 H16A-H16B
 1.4 with sigma of 0.02
 H17C-O17
 0.9 with sigma of 0.02
 H17D-O17
 0.9 with sigma of 0.02
 H17C-H17D
 1.4 with sigma of 0.02
 H18A-O18
 0.9 with sigma of 0.02
 H18B-O18
 0.9 with sigma of 0.02
 H18A-H18B
 1.4 with sigma of 0.02
 H19A-O19
 0.9 with sigma of 0.02
 H19B-O19
 0.9 with sigma of 0.02
 H19A-H19B
 1.4 with sigma of 0.02
 H14-O12_$1
 2.3 with sigma of 0.02
 H14-Co4
 2.5 with sigma of 0.02
 H17C-O7_$2
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: O2A(0.6) O2B(0.4) O20(0.5) O21(0.5) O22(0.5) C23A(0.6) C23B(0.4)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C32(H32), C41(H41), C45(H45)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15C,H15D), C16(H16C,H16D),
 C17(H17A,H17B), C20(H20A,H20B), C22(H22A,H22B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B),
 C46(H46A,H46B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Co1 Co 0.02895(4) 0.62543(4) 0.00546(3) 0.01979(12) Uani 1 1 d . . . . .
Co2 Co -0.03165(4) 0.48356(4) 0.16221(3) 0.01872(12) Uani 1 1 d . . . . .
Co3 Co 0.02589(4) -0.03207(4) 0.30181(3) 0.02030(13) Uani 1 1 d . . . . .
Co4 Co 0.01701(4) -0.22388(4) 0.41337(3) 0.01777(12) Uani 1 1 d D . . . .
O1 O -0.0837(3) 0.5881(3) -0.10891(17) 0.0399(8) Uani 1 1 d . . . . .
O2A O -0.0992(5) 0.6911(5) -0.0069(3) 0.0391(13) Uani 0.6 1 d . . P . .
O2B O -0.2378(6) 0.5051(6) -0.0670(5) 0.040(2) Uani 0.4 1 d . . P . .
O3 O -0.1701(2) 0.9741(2) -0.23867(16) 0.0315(6) Uani 1 1 d . . . . .
O4 O -0.0907(2) 0.8626(2) -0.29379(16) 0.0303(6) Uani 1 1 d . . . . .
O5 O -0.1527(3) 0.3372(2) 0.15277(16) 0.0410(8) Uani 1 1 d . . . . .
O6 O -0.1515(2) 0.2528(2) 0.03190(15) 0.0294(6) Uani 1 1 d . . . . .
O7 O -0.0899(2) -0.0713(2) 0.18923(15) 0.0272(6) Uani 1 1 d D . . . .
O8 O -0.1339(2) -0.0110(2) 0.30316(14) 0.0270(6) Uani 1 1 d . . . . .
O9 O 0.1677(2) -0.2609(2) 0.41028(14) 0.0247(6) Uani 1 1 d . . . . .
O10 O 0.0927(2) -0.2599(2) 0.52008(15) 0.0255(6) Uani 1 1 d . . . . .
O11 O 0.1388(2) -0.69980(19) 0.54210(15) 0.0228(6) Uani 1 1 d . . . . .
O12 O 0.0834(2) -0.59953(19) 0.63187(14) 0.0233(6) Uani 1 1 d D . . . .
O13 O -0.0777(2) 0.4980(2) 0.05041(13) 0.0183(5) Uani 1 1 d D . . . .
H13 H -0.1527(17) 0.483(3) 0.045(2) 0.022 Uiso 1 1 d DR . . . .
O14 O -0.0095(3) -0.1823(2) 0.31373(15) 0.0296(6) Uani 1 1 d D . . . .
H14 H -0.050(3) -0.2622(14) 0.2836(10) 0.036 Uiso 1 1 d DR . . . .
O15 O 0.0243(2) 0.4795(2) 0.27826(14) 0.0259(6) Uani 1 1 d D . . . .
H15A H 0.014(4) 0.4159(19) 0.290(2) 0.031 Uiso 1 1 d DR . . . .
H15B H -0.004(3) 0.513(3) 0.3148(19) 0.031 Uiso 1 1 d DR . . . .
O16 O -0.1507(3) 0.5526(3) 0.20904(16) 0.0338(7) Uani 1 1 d D . . . .
H16A H -0.158(4) 0.610(3) 0.195(2) 0.041 Uiso 1 1 d DR . . . .
H16B H -0.150(4) 0.564(3) 0.2605(11) 0.041 Uiso 1 1 d DR . . . .
O17 O 0.0327(5) 0.9416(3) 0.0506(3) 0.0837(15) Uani 1 1 d D . . . .
H17C H -0.028(4) 0.953(5) 0.0701(19) 0.100 Uiso 1 1 d DR . . . .
H17D H 0.004(5) 0.8688(19) 0.033(4) 0.100 Uiso 1 1 d DR . . . .
O18 O 0.0147(4) 0.3078(3) 0.34406(19) 0.0478(9) Uani 1 1 d D . . . .
H18A H -0.022(4) 0.289(4) 0.385(2) 0.057 Uiso 1 1 d DR . . . .
H18B H 0.054(4) 0.264(4) 0.335(3) 0.057 Uiso 1 1 d DR . . . .
O19 O -0.1867(5) -0.2910(3) 0.1444(3) 0.0798(15) Uani 1 1 d D . . . .
H19A H -0.140(5) -0.294(5) 0.107(3) 0.096 Uiso 1 1 d DR . . . .
H19B H -0.167(5) -0.2191(19) 0.162(4) 0.096 Uiso 1 1 d DR . . . .
O20 O -0.4182(7) -0.3976(6) 0.1160(5) 0.068(2) Uani 0.5 1 d . . P . .
O21 O -0.3265(7) 0.4252(7) 0.0692(5) 0.070(2) Uani 0.5 1 d . . P . .
O22 O -0.0623(7) 0.7338(6) 0.0397(5) 0.0509(18) Uani 0.5 1 d . . P . .
N1 N 0.1189(3) 0.6925(2) 0.11789(17) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.0994(3) 0.6350(2) 0.17698(16) 0.0195(6) Uani 1 1 d . . . . .
N3 N 0.2288(3) 0.7927(2) 0.22358(17) 0.0196(6) Uani 1 1 d . . . . .
N4 N 0.8910(3) 0.9840(2) 0.58319(17) 0.0211(7) Uani 1 1 d . . . . .
N5 N 0.9042(3) 1.0595(2) 0.53614(17) 0.0198(6) Uani 1 1 d . . . . .
N6 N 0.7896(3) 0.9040(2) 0.47053(17) 0.0195(6) Uani 1 1 d . . . . .
C1 C 0.4105(3) 0.8611(3) 0.3138(2) 0.0200(7) Uani 1 1 d . . . . .
C2 C 0.4728(3) 0.9279(3) 0.3825(2) 0.0240(8) Uani 1 1 d . . . . .
H2 H 0.4485 0.9826 0.4080 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5703(3) 0.9155(3) 0.4144(2) 0.0232(8) Uani 1 1 d . . . . .
H3 H 0.6115 0.9621 0.4609 0.028 Uiso 1 1 calc R . . . .
C4 C 0.6076(3) 0.8350(3) 0.3782(2) 0.0200(7) Uani 1 1 d . . . . .
C5 C 0.5438(3) 0.7665(3) 0.3100(2) 0.0232(8) Uani 1 1 d . . . . .
H5 H 0.5671 0.7107 0.2852 0.028 Uiso 1 1 calc R . . . .
C6 C 0.4464(3) 0.7792(3) 0.2783(2) 0.0234(8) Uani 1 1 d . . . . .
H6 H 0.4043 0.7319 0.2323 0.028 Uiso 1 1 calc R . . . .
C7 C 0.3101(3) 0.8844(3) 0.2800(2) 0.0246(8) Uani 1 1 d . . . . .
H7A H 0.2691 0.9052 0.3227 0.030 Uiso 1 1 calc R . . . .
H7B H 0.3393 0.9459 0.2541 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7155(3) 0.8183(3) 0.4064(2) 0.0235(8) Uani 1 1 d . . . . .
H8A H 0.6935 0.7493 0.4238 0.028 Uiso 1 1 calc R . . . .
H8B H 0.7601 0.8129 0.3622 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1964(4) 0.7871(3) 0.1473(2) 0.0291(9) Uani 1 1 d . . . . .
H9 H 0.2255 0.8429 0.1198 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1667(3) 0.6969(3) 0.2390(2) 0.0206(8) Uani 1 1 d . . . . .
H10 H 0.1710 0.6770 0.2876 0.025 Uiso 1 1 calc R . . . .
C11 C 0.8220(3) 0.8913(3) 0.5427(2) 0.0198(7) Uani 1 1 d . . . . .
H11 H 0.7983 0.8259 0.5606 0.024 Uiso 1 1 calc R . . . .
C12 C 0.8436(3) 1.0094(3) 0.4695(2) 0.0205(8) Uani 1 1 d . . . . .
H12 H 0.8380 1.0417 0.4267 0.025 Uiso 1 1 calc R . . . .
C13 C -0.2339(4) 0.6552(5) -0.1315(3) 0.0473(14) Uani 1 1 d D . . . .
C14 C -0.3079(5) 0.5647(4) -0.1987(4) 0.0597(17) Uani 1 1 d . . . . .
H14A H -0.3546 0.5029 -0.1777 0.072 Uiso 1 1 calc R . . . .
H14B H -0.2581 0.5407 -0.2334 0.072 Uiso 1 1 calc R . . . .
C15 C -0.3124(4) 0.6932(5) -0.0780(3) 0.0497(14) Uani 1 1 d . . . . .
H15C H -0.3593 0.6335 -0.0552 0.060 Uiso 1 1 calc R . . . .
H15D H -0.2657 0.7518 -0.0354 0.060 Uiso 1 1 calc R . . . .
C16 C -0.1596(4) 0.7503(4) -0.1664(2) 0.0336(10) Uani 1 1 d . . . . .
H16C H -0.1114 0.8089 -0.1243 0.040 Uiso 1 1 calc R . . . .
H16D H -0.1093 0.7266 -0.2006 0.040 Uiso 1 1 calc R . . . .
C17 C -0.3120(3) 0.6994(3) -0.2793(2) 0.0289(9) Uani 1 1 d . . . . .
H17A H -0.3611 0.7252 -0.3099 0.035 Uiso 1 1 calc R . . . .
H17B H -0.2627 0.6751 -0.3141 0.035 Uiso 1 1 calc R . . . .
C18 C -0.3863(4) 0.6056(4) -0.2450(3) 0.0415(11) Uani 1 1 d . . . . .
H18 H -0.4344 0.5465 -0.2879 0.050 Uiso 1 1 calc R . . . .
C19 C -0.2379(3) 0.7912(3) -0.2132(2) 0.0218(8) Uani 1 1 d . . . . .
C20 C -0.4635(4) 0.6430(4) -0.1910(3) 0.0407(11) Uani 1 1 d . . . . .
H20A H -0.5138 0.6690 -0.2204 0.049 Uiso 1 1 calc R . . . .
H20B H -0.5118 0.5825 -0.1694 0.049 Uiso 1 1 calc R . . . .
C21 C -0.3900(4) 0.7329(4) -0.1253(2) 0.0336(10) Uani 1 1 d . . . . .
H21 H -0.4406 0.7570 -0.0905 0.040 Uiso 1 1 calc R . . . .
C22 C -0.3165(4) 0.8284(3) -0.1593(2) 0.0294(9) Uani 1 1 d . . . . .
H22A H -0.2701 0.8875 -0.1170 0.035 Uiso 1 1 calc R . . . .
H22B H -0.3663 0.8547 -0.1889 0.035 Uiso 1 1 calc R . . . .
C23A C -0.1351(6) 0.6423(6) -0.0781(4) 0.0225(13) Uani 0.6 1 d D . P . .
C23B C -0.1816(8) 0.5720(8) -0.1032(5) 0.021(2) Uani 0.4 1 d . . P . .
C24 C -0.1619(3) 0.8814(3) -0.2500(2) 0.0251(8) Uani 1 1 d . . . . .
C25 C -0.2562(3) 0.1500(3) 0.1214(2) 0.0188(7) Uani 1 1 d . . . . .
C26 C -0.1720(3) 0.1088(3) 0.1626(2) 0.0191(7) Uani 1 1 d . . . . .
H26A H -0.1187 0.0946 0.1265 0.023 Uiso 1 1 calc R . . . .
H26B H -0.1271 0.1639 0.2077 0.023 Uiso 1 1 calc R . . . .
C27 C -0.3232(3) 0.0630(3) 0.0497(2) 0.0233(8) Uani 1 1 d . . . . .
H27A H -0.3756 0.0884 0.0219 0.028 Uiso 1 1 calc R . . . .
H27B H -0.2697 0.0486 0.0139 0.028 Uiso 1 1 calc R . . . .
C28 C -0.3399(3) 0.1711(3) 0.1775(2) 0.0232(8) Uani 1 1 d . . . . .
H28A H -0.2975 0.2267 0.2231 0.028 Uiso 1 1 calc R . . . .
H28B H -0.3932 0.1974 0.1515 0.028 Uiso 1 1 calc R . . . .
C29 C -0.2404(3) 0.0043(3) 0.1896(2) 0.0186(7) Uani 1 1 d . . . . .
C30 C -0.4071(3) 0.0669(3) 0.2038(2) 0.0239(8) Uani 1 1 d . . . . .
H30 H -0.4613 0.0809 0.2401 0.029 Uiso 1 1 calc R . . . .
C31 C -0.4741(3) -0.0188(3) 0.1326(2) 0.0287(9) Uani 1 1 d . . . . .
H31A H -0.5178 -0.0857 0.1492 0.034 Uiso 1 1 calc R . . . .
H31B H -0.5286 0.0060 0.1064 0.034 Uiso 1 1 calc R . . . .
C32 C -0.3913(3) -0.0400(3) 0.0765(2) 0.0255(8) Uani 1 1 d . . . . .
H32 H -0.4353 -0.0955 0.0305 0.031 Uiso 1 1 calc R . . . .
C33 C -0.3082(3) -0.0820(3) 0.1179(2) 0.0229(8) Uani 1 1 d . . . . .
H33A H -0.3516 -0.1491 0.1343 0.027 Uiso 1 1 calc R . . . .
H33B H -0.2551 -0.0971 0.0820 0.027 Uiso 1 1 calc R . . . .
C34 C -0.3234(3) 0.0276(3) 0.2455(2) 0.0216(8) Uani 1 1 d . . . . .
H34A H -0.2802 0.0829 0.2910 0.026 Uiso 1 1 calc R . . . .
H34B H -0.3662 -0.0381 0.2638 0.026 Uiso 1 1 calc R . . . .
C35 C -0.1517(3) -0.0296(3) 0.2300(2) 0.0211(8) Uani 1 1 d . . . . .
C36 C -0.1806(3) 0.2555(3) 0.0996(2) 0.0222(8) Uani 1 1 d . . . . .
C37 C 0.2381(3) -0.3396(3) 0.50653(19) 0.0171(7) Uani 1 1 d . . . . .
C38 C 0.3136(3) -0.3656(3) 0.4447(2) 0.0224(8) Uani 1 1 d . . . . .
H38A H 0.3638 -0.2987 0.4311 0.027 Uiso 1 1 calc R . . . .
H38B H 0.2650 -0.4117 0.3972 0.027 Uiso 1 1 calc R . . . .
C39 C 0.1595(3) -0.4455(3) 0.5268(2) 0.0168(7) Uani 1 1 d . . . . .
H39A H 0.1096 -0.4918 0.4799 0.020 Uiso 1 1 calc R . . . .
H39B H 0.1106 -0.4295 0.5658 0.020 Uiso 1 1 calc R . . . .
C40 C 0.3151(3) -0.2678(3) 0.5806(2) 0.0208(8) Uani 1 1 d . . . . .
H40A H 0.3654 -0.2000 0.5685 0.025 Uiso 1 1 calc R . . . .
H40B H 0.2674 -0.2506 0.6201 0.025 Uiso 1 1 calc R . . . .
C41 C 0.3867(3) -0.4239(3) 0.4776(2) 0.0249(8) Uani 1 1 d . . . . .
H41 H 0.4357 -0.4404 0.4381 0.030 Uiso 1 1 calc R . . . .
C42 C 0.3071(3) -0.5302(3) 0.4972(2) 0.0229(8) Uani 1 1 d . . . . .
H42A H 0.2584 -0.5768 0.4499 0.028 Uiso 1 1 calc R . . . .
H42B H 0.3533 -0.5685 0.5169 0.028 Uiso 1 1 calc R . . . .
C43 C 0.2319(3) -0.5051(3) 0.55915(19) 0.0174(7) Uani 1 1 d . . . . .
C44 C 0.3084(3) -0.4316(3) 0.6334(2) 0.0201(7) Uani 1 1 d . . . . .
H44A H 0.2604 -0.4152 0.6728 0.024 Uiso 1 1 calc R . . . .
H44B H 0.3545 -0.4686 0.6550 0.024 Uiso 1 1 calc R . . . .
C45 C 0.3878(3) -0.3264(3) 0.6128(2) 0.0235(8) Uani 1 1 d . . . . .
H45 H 0.4376 -0.2794 0.6603 0.028 Uiso 1 1 calc R . . . .
C46 C 0.4626(3) -0.3515(3) 0.5510(2) 0.0299(9) Uani 1 1 d . . . . .
H46A H 0.5134 -0.2842 0.5384 0.036 Uiso 1 1 calc R . . . .
H46B H 0.5105 -0.3879 0.5714 0.036 Uiso 1 1 calc R . . . .
C47 C 0.1626(3) -0.2829(3) 0.4777(2) 0.0176(7) Uani 1 1 d . . . . .
C48 C 0.1483(3) -0.6072(3) 0.57858(19) 0.0168(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.267(3) . ?
Co1 O2A 2.092(5) . ?
Co1 O6 2.050(3) 2_565 ?
Co1 O13 2.082(2) . ?
Co1 O13 2.064(3) 2_565 ?
Co1 O22 2.160(7) . ?
Co1 N1 2.105(3) . ?
Co2 O1 2.150(3) 2_565 ?
Co2 O5 2.005(3) . ?
Co2 O13 2.072(2) . ?
Co2 O15 2.132(3) . ?
Co2 O16 2.127(3) . ?
Co2 N2 2.098(3) . ?
Co3 O3 2.142(3) 2_565 ?
Co3 O4 2.175(3) 2_565 ?
Co3 O7 2.258(3) . ?
Co3 O8 2.106(3) . ?
Co3 O14 1.966(3) . ?
Co3 N4 2.107(3) 2_666 ?
Co3 C24 2.499(4) 2_565 ?
Co3 C35 2.507(4) . ?
Co4 O9 2.101(3) . ?
Co4 O10 2.251(2) . ?
Co4 O11 2.120(3) 2_546 ?
Co4 O12 2.251(2) 2_546 ?
Co4 O14 1.967(3) . ?
Co4 N5 2.097(3) 2_666 ?
Co4 C47 2.508(3) . ?
O1 Co2 2.150(3) 2_565 ?
O1 C23A 1.204(7) . ?
O1 C23B 1.177(10) . ?
O2A O22 0.911(8) . ?
O2A C23A 1.283(9) . ?
O2B C23A 1.902(10) . ?
O2B C23B 1.229(11) . ?
O3 Co3 2.142(3) 2_565 ?
O3 C24 1.267(5) . ?
O4 Co3 2.175(3) 2_565 ?
O4 C24 1.261(5) . ?
O5 C36 1.245(4) . ?
O6 Co1 2.050(3) 2_565 ?
O6 C36 1.252(4) . ?
O7 C35 1.274(5) . ?
O8 C35 1.255(4) . ?
O9 C47 1.264(4) . ?
O10 C47 1.254(4) . ?
O11 Co4 2.120(3) 2_546 ?
O11 C48 1.261(4) . ?
O12 Co4 2.251(2) 2_546 ?
O12 C48 1.277(4) . ?
O13 Co1 2.064(3) 2_565 ?
O13 H13 0.884(19) . ?
O14 H14 1.048(16) . ?
O15 H15A 0.881(18) . ?
O15 H15B 0.878(18) . ?
O16 H16A 0.878(18) . ?
O16 H16B 0.887(18) . ?
O17 H17C 0.892(19) . ?
O17 H17D 0.91(2) . ?
O18 H18A 0.896(19) . ?
O18 H18B 0.885(19) . ?
O19 H19A 0.91(2) . ?
O19 H19B 0.90(2) . ?
N1 N2 1.377(4) . ?
N1 C9 1.307(5) . ?
N2 C10 1.304(4) . ?
N3 C7 1.469(4) . ?
N3 C9 1.358(5) . ?
N3 C10 1.338(5) . ?
N4 Co3 2.107(3) 2_666 ?
N4 N5 1.386(4) . ?
N4 C11 1.306(4) . ?
N5 Co4 2.097(3) 2_666 ?
N5 C12 1.299(4) . ?
N6 C8 1.475(4) . ?
N6 C11 1.364(4) . ?
N6 C12 1.350(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.388(5) . ?
C1 C7 1.508(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.386(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.386(5) . ?
C4 C5 1.392(5) . ?
C4 C8 1.512(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.535(8) . ?
C13 C15 1.534(6) . ?
C13 C16 1.543(6) . ?
C13 C23A 1.585(7) . ?
C13 C23B 1.606(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C18 1.536(7) . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 C21 1.528(6) . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 C19 1.541(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.525(6) . ?
C17 C19 1.531(5) . ?
C18 H18 0.9900 . ?
C18 C20 1.525(6) . ?
C19 C22 1.535(5) . ?
C19 C24 1.525(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.513(6) . ?
C21 H21 0.9900 . ?
C21 C22 1.534(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23A C23B 0.940(10) . ?
C24 Co3 2.499(4) 2_565 ?
C25 C26 1.545(5) . ?
C25 C27 1.540(5) . ?
C25 C28 1.528(5) . ?
C25 C36 1.536(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C29 1.542(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 C32 1.523(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C30 1.528(5) . ?
C29 C33 1.538(5) . ?
C29 C34 1.528(5) . ?
C29 C35 1.520(5) . ?
C30 H30 0.9900 . ?
C30 C31 1.526(5) . ?
C30 C34 1.529(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.520(6) . ?
C32 H32 0.9900 . ?
C32 C33 1.544(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C37 C38 1.539(5) . ?
C37 C39 1.540(5) . ?
C37 C40 1.535(5) . ?
C37 C47 1.515(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 C41 1.540(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C43 1.543(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C45 1.532(5) . ?
C41 H41 0.9900 . ?
C41 C42 1.542(5) . ?
C41 C46 1.524(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C43 1.534(5) . ?
C43 C44 1.540(5) . ?
C43 C48 1.518(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.539(5) . ?
C45 H45 0.9900 . ?
C45 C46 1.528(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?

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
O2A Co1 O1 58.11(18) . . ?
O2A Co1 O22 24.7(2) . . ?
O2A Co1 N1 108.18(19) . . ?
O6 Co1 O1 90.12(12) 2_565 . ?
O6 Co1 O2A 93.97(18) 2_565 . ?
O6 Co1 O13 96.06(11) 2_565 2_565 ?
O6 Co1 O13 172.49(11) 2_565 . ?
O6 Co1 O22 89.4(2) 2_565 . ?
O6 Co1 N1 86.67(11) 2_565 . ?
O13 Co1 O1 82.84(10) 2_565 . ?
O13 Co1 O1 95.92(11) . . ?
O13 Co1 O2A 139.64(18) 2_565 . ?
O13 Co1 O2A 93.02(18) . . ?
O13 Co1 O13 80.31(11) 2_565 . ?
O13 Co1 O22 164.2(2) 2_565 . ?
O13 Co1 O22 95.8(2) . . ?
O13 Co1 N1 88.53(11) . . ?
O13 Co1 N1 111.35(12) 2_565 . ?
O22 Co1 O1 82.3(2) . . ?
N1 Co1 O1 165.69(12) . . ?
N1 Co1 O22 83.7(2) . . ?
O5 Co2 O1 90.66(14) . 2_565 ?
O5 Co2 O13 93.83(11) . . ?
O5 Co2 O15 90.06(11) . . ?
O5 Co2 O16 88.54(13) . . ?
O5 Co2 N2 177.00(12) . . ?
O13 Co2 O1 85.59(10) . 2_565 ?
O13 Co2 O15 176.11(10) . . ?
O13 Co2 O16 91.55(11) . . ?
O13 Co2 N2 89.00(10) . . ?
O15 Co2 O1 94.52(11) . 2_565 ?
O16 Co2 O1 176.97(11) . 2_565 ?
O16 Co2 O15 88.40(11) . . ?
N2 Co2 O1 88.58(13) . 2_565 ?
N2 Co2 O15 87.11(11) . . ?
N2 Co2 O16 92.36(12) . . ?
O3 Co3 O4 60.67(10) 2_565 2_565 ?
O3 Co3 O7 88.45(11) 2_565 . ?
O3 Co3 C24 30.47(11) 2_565 2_565 ?
O3 Co3 C35 109.96(11) 2_565 . ?
O4 Co3 O7 90.02(10) 2_565 . ?
O4 Co3 C24 30.31(11) 2_565 2_565 ?
O4 Co3 C35 82.65(11) 2_565 . ?
O7 Co3 C24 87.26(11) . 2_565 ?
O7 Co3 C35 30.45(11) . . ?
O8 Co3 O3 133.14(11) . 2_565 ?
O8 Co3 O4 83.95(11) . 2_565 ?
O8 Co3 O7 60.00(10) . . ?
O8 Co3 N4 108.53(11) . 2_666 ?
O8 Co3 C24 108.47(12) . 2_565 ?
O8 Co3 C35 30.00(11) . . ?
O14 Co3 O3 113.78(12) . 2_565 ?
O14 Co3 O4 171.70(12) . 2_565 ?
O14 Co3 O7 96.13(10) . . ?
O14 Co3 O8 103.95(12) . . ?
O14 Co3 N4 87.56(11) . 2_666 ?
O14 Co3 C24 144.18(13) . 2_565 ?
O14 Co3 C35 105.44(12) . . ?
N4 Co3 O3 100.07(12) 2_666 2_565 ?
N4 Co3 O4 87.48(11) 2_666 2_565 ?
N4 Co3 O7 168.48(11) 2_666 . ?
N4 Co3 C24 96.14(12) 2_666 2_565 ?
N4 Co3 C35 138.03(12) 2_666 . ?
C24 Co3 C35 95.43(12) 2_565 . ?
O9 Co4 O10 59.87(9) . . ?
O9 Co4 O11 130.12(10) . 2_546 ?
O9 Co4 O12 88.13(10) . 2_546 ?
O9 Co4 C47 30.23(10) . . ?
O10 Co4 O12 91.26(10) . 2_546 ?
O10 Co4 C47 29.92(10) . . ?
O11 Co4 O10 82.07(10) 2_546 . ?
O11 Co4 O12 59.85(9) 2_546 2_546 ?
O11 Co4 C47 105.09(11) 2_546 . ?
O12 Co4 C47 86.60(10) 2_546 . ?
O14 Co4 O9 107.01(11) . . ?
O14 Co4 O10 165.70(11) . . ?
O14 Co4 O11 112.06(11) . 2_546 ?
O14 Co4 O12 94.08(10) . 2_546 ?
O14 Co4 N5 88.53(11) . 2_666 ?
O14 Co4 C47 137.24(12) . . ?
N5 Co4 O9 96.87(11) 2_666 . ?
N5 Co4 O10 87.61(10) 2_666 . ?
N5 Co4 O11 113.59(11) 2_666 2_546 ?
N5 Co4 O12 173.44(11) 2_666 2_546 ?
N5 Co4 C47 95.58(11) 2_666 . ?
Co2 O1 Co1 87.38(10) 2_565 . ?
C23A O1 Co1 89.3(3) . . ?
C23A O1 Co2 170.4(4) . 2_565 ?
C23B O1 Co1 115.2(5) . . ?
C23B O1 Co2 142.7(6) . 2_565 ?
C23B O1 C23A 46.5(5) . . ?
O22 O2A Co1 81.9(6) . . ?
O22 O2A C23A 169.2(9) . . ?
C23A O2A Co1 95.4(4) . . ?
C23B O2B C23A 24.8(5) . . ?
C24 O3 Co3 90.5(2) . 2_565 ?
C24 O4 Co3 89.2(2) . 2_565 ?
C36 O5 Co2 130.7(3) . . ?
C36 O6 Co1 126.1(2) . 2_565 ?
C35 O7 Co3 85.6(2) . . ?
C35 O8 Co3 93.0(2) . . ?
C47 O9 Co4 93.0(2) . . ?
C47 O10 Co4 86.5(2) . . ?
C48 O11 Co4 93.1(2) . 2_546 ?
C48 O12 Co4 86.82(19) . 2_546 ?
Co1 O13 Co1 99.69(11) 2_565 . ?
Co1 O13 Co2 95.10(10) 2_565 . ?
Co1 O13 H13 114(3) 2_565 . ?
Co1 O13 H13 119(3) . . ?
Co2 O13 Co1 118.50(11) . . ?
Co2 O13 H13 108(3) . . ?
Co3 O14 Co4 123.79(13) . . ?
Co3 O14 H14 142.1(10) . . ?
Co4 O14 H14 93.8(9) . . ?
Co2 O15 H15A 118(3) . . ?
Co2 O15 H15B 114(3) . . ?
H15A O15 H15B 106(3) . . ?
Co2 O16 H16A 122(3) . . ?
Co2 O16 H16B 116(3) . . ?
H16A O16 H16B 106(3) . . ?
H17C O17 H17D 101(3) . . ?
H18A O18 H18B 103(3) . . ?
H19A O19 H19B 102(3) . . ?
O2A O22 Co1 73.4(6) . . ?
N2 N1 Co1 121.2(2) . . ?
C9 N1 Co1 131.8(3) . . ?
C9 N1 N2 106.9(3) . . ?
N1 N2 Co2 121.5(2) . . ?
C10 N2 Co2 130.9(2) . . ?
C10 N2 N1 107.2(3) . . ?
C9 N3 C7 128.6(3) . . ?
C10 N3 C7 125.9(3) . . ?
C10 N3 C9 105.4(3) . . ?
N5 N4 Co3 120.0(2) . 2_666 ?
C11 N4 Co3 132.7(2) . 2_666 ?
C11 N4 N5 107.3(3) . . ?
N4 N5 Co4 118.9(2) . 2_666 ?
C12 N5 Co4 132.5(2) . 2_666 ?
C12 N5 N4 107.4(3) . . ?
C11 N6 C8 126.5(3) . . ?
C12 N6 C8 127.8(3) . . ?
C12 N6 C11 105.7(3) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C7 118.1(3) . . ?
C6 C1 C7 123.5(3) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C8 124.4(3) . . ?
C5 C4 C8 117.2(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
N3 C7 C1 113.7(3) . . ?
N3 C7 H7A 108.8 . . ?
N3 C7 H7B 108.8 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N6 C8 C4 114.7(3) . . ?
N6 C8 H8A 108.6 . . ?
N6 C8 H8B 108.6 . . ?
C4 C8 H8A 108.6 . . ?
C4 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 N3 109.9(3) . . ?
N1 C9 H9 125.0 . . ?
N3 C9 H9 125.0 . . ?
N2 C10 N3 110.5(3) . . ?
N2 C10 H10 124.8 . . ?
N3 C10 H10 124.8 . . ?
N4 C11 N6 109.4(3) . . ?
N4 C11 H11 125.3 . . ?
N6 C11 H11 125.3 . . ?
N5 C12 N6 110.2(3) . . ?
N5 C12 H12 124.9 . . ?
N6 C12 H12 124.9 . . ?
C14 C13 C16 108.5(4) . . ?
C14 C13 C23A 122.3(5) . . ?
C14 C13 C23B 89.3(5) . . ?
C15 C13 C14 109.3(4) . . ?
C15 C13 C16 109.2(4) . . ?
C15 C13 C23A 108.1(4) . . ?
C15 C13 C23B 116.6(5) . . ?
C16 C13 C23A 98.5(4) . . ?
C16 C13 C23B 121.3(5) . . ?
C23A C13 C23B 34.3(4) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C18 110.0(4) . . ?
H14A C14 H14B 108.2 . . ?
C18 C14 H14A 109.7 . . ?
C18 C14 H14B 109.7 . . ?
C13 C15 H15C 109.8 . . ?
C13 C15 H15D 109.8 . . ?
H15C C15 H15D 108.2 . . ?
C21 C15 C13 109.5(4) . . ?
C21 C15 H15C 109.8 . . ?
C21 C15 H15D 109.8 . . ?
C13 C16 H16C 109.8 . . ?
C13 C16 H16D 109.8 . . ?
H16C C16 H16D 108.2 . . ?
C19 C16 C13 109.6(3) . . ?
C19 C16 H16C 109.8 . . ?
C19 C16 H16D 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C18 C17 C19 109.7(3) . . ?
C19 C17 H17A 109.7 . . ?
C19 C17 H17B 109.7 . . ?
C14 C18 H18 109.5 . . ?
C17 C18 C14 108.9(4) . . ?
C17 C18 H18 109.5 . . ?
C20 C18 C14 109.6(4) . . ?
C20 C18 C17 109.9(4) . . ?
C20 C18 H18 109.5 . . ?
C17 C19 C16 109.3(3) . . ?
C17 C19 C22 109.1(3) . . ?
C22 C19 C16 109.6(3) . . ?
C24 C19 C16 108.2(3) . . ?
C24 C19 C17 108.0(3) . . ?
C24 C19 C22 112.6(3) . . ?
C18 C20 H20A 109.8 . . ?
C18 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C18 109.4(4) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C15 C21 H21 109.0 . . ?
C15 C21 C22 109.8(4) . . ?
C20 C21 C15 110.4(4) . . ?
C20 C21 H21 109.0 . . ?
C20 C21 C22 109.5(3) . . ?
C22 C21 H21 109.0 . . ?
C19 C22 H22A 109.9 . . ?
C19 C22 H22B 109.9 . . ?
C21 C22 C19 109.1(3) . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O1 C23A O2A 117.1(5) . . ?
O1 C23A O2B 82.0(5) . . ?
O1 C23A C13 116.8(5) . . ?
O2A C23A O2B 102.5(5) . . ?
O2A C23A C13 125.9(6) . . ?
C13 C23A O2B 89.4(4) . . ?
C23B C23A O1 65.2(8) . . ?
C23B C23A O2A 135.4(9) . . ?
C23B C23A O2B 33.2(7) . . ?
C23B C23A C13 74.1(7) . . ?
O1 C23B O2B 122.0(9) . . ?
O1 C23B C13 117.0(7) . . ?
O2B C23B C13 120.1(8) . . ?
C23A C23B O1 68.3(7) . . ?
C23A C23B O2B 122.0(10) . . ?
C23A C23B C13 71.7(7) . . ?
O3 C24 Co3 59.0(2) . 2_565 ?
O3 C24 C19 121.6(3) . . ?
O4 C24 Co3 60.5(2) . 2_565 ?
O4 C24 O3 119.2(4) . . ?
O4 C24 C19 119.1(3) . . ?
C19 C24 Co3 175.7(3) . 2_565 ?
C27 C25 C26 108.6(3) . . ?
C28 C25 C26 109.8(3) . . ?
C28 C25 C27 109.6(3) . . ?
C28 C25 C36 110.6(3) . . ?
C36 C25 C26 105.3(3) . . ?
C36 C25 C27 112.9(3) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C29 C26 C25 109.4(3) . . ?
C29 C26 H26A 109.8 . . ?
C29 C26 H26B 109.8 . . ?
C25 C27 H27A 109.8 . . ?
C25 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C32 C27 C25 109.2(3) . . ?
C32 C27 H27A 109.8 . . ?
C32 C27 H27B 109.8 . . ?
C25 C28 H28A 109.7 . . ?
C25 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C28 C25 109.7(3) . . ?
C30 C28 H28A 109.7 . . ?
C30 C28 H28B 109.7 . . ?
C33 C29 C26 109.1(3) . . ?
C34 C29 C26 109.2(3) . . ?
C34 C29 C33 109.7(3) . . ?
C35 C29 C26 105.9(3) . . ?
C35 C29 C33 111.4(3) . . ?
C35 C29 C34 111.5(3) . . ?
C28 C30 H30 109.4 . . ?
C28 C30 C34 109.3(3) . . ?
C31 C30 C28 109.4(3) . . ?
C31 C30 H30 109.4 . . ?
C31 C30 C34 109.8(3) . . ?
C34 C30 H30 109.4 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 C30 109.6(3) . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C27 C32 H32 109.1 . . ?
C27 C32 C33 109.7(3) . . ?
C31 C32 C27 110.5(3) . . ?
C31 C32 H32 109.1 . . ?
C31 C32 C33 109.2(3) . . ?
C33 C32 H32 109.1 . . ?
C29 C33 C32 108.9(3) . . ?
C29 C33 H33A 109.9 . . ?
C29 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C29 C34 C30 109.8(3) . . ?
C29 C34 H34A 109.7 . . ?
C29 C34 H34B 109.7 . . ?
C30 C34 H34A 109.7 . . ?
C30 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O7 C35 Co3 63.92(19) . . ?
O7 C35 C29 119.6(3) . . ?
O8 C35 Co3 57.03(19) . . ?
O8 C35 O7 119.6(3) . . ?
O8 C35 C29 120.7(3) . . ?
C29 C35 Co3 164.5(2) . . ?
O5 C36 O6 125.8(4) . . ?
O5 C36 C25 115.4(3) . . ?
O6 C36 C25 118.8(3) . . ?
C38 C37 C39 109.2(3) . . ?
C40 C37 C38 109.4(3) . . ?
C40 C37 C39 108.9(3) . . ?
C47 C37 C38 112.1(3) . . ?
C47 C37 C39 108.0(3) . . ?
C47 C37 C40 109.3(3) . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C37 C38 C41 109.1(3) . . ?
H38A C38 H38B 108.3 . . ?
C41 C38 H38A 109.9 . . ?
C41 C38 H38B 109.9 . . ?
C37 C39 H39A 109.6 . . ?
C37 C39 H39B 109.6 . . ?
C37 C39 C43 110.4(3) . . ?
H39A C39 H39B 108.1 . . ?
C43 C39 H39A 109.6 . . ?
C43 C39 H39B 109.6 . . ?
C37 C40 H40A 109.7 . . ?
C37 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C45 C40 C37 109.9(3) . . ?
C45 C40 H40A 109.7 . . ?
C45 C40 H40B 109.7 . . ?
C38 C41 H41 109.3 . . ?
C38 C41 C42 109.5(3) . . ?
C42 C41 H41 109.3 . . ?
C46 C41 C38 109.6(3) . . ?
C46 C41 H41 109.3 . . ?
C46 C41 C42 109.8(3) . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 C41 109.5(3) . . ?
C43 C42 H42A 109.8 . . ?
C43 C42 H42B 109.8 . . ?
C42 C43 C39 108.9(3) . . ?
C42 C43 C44 109.8(3) . . ?
C44 C43 C39 108.7(3) . . ?
C48 C43 C39 107.0(3) . . ?
C48 C43 C42 111.9(3) . . ?
C48 C43 C44 110.4(3) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 C43 109.3(3) . . ?
C45 C44 H44A 109.8 . . ?
C45 C44 H44B 109.8 . . ?
C40 C45 C44 109.5(3) . . ?
C40 C45 H45 109.4 . . ?
C44 C45 H45 109.4 . . ?
C46 C45 C40 109.1(3) . . ?
C46 C45 C44 110.1(3) . . ?
C46 C45 H45 109.4 . . ?
C41 C46 C45 109.7(3) . . ?
C41 C46 H46A 109.7 . . ?
C41 C46 H46B 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O9 C47 Co4 56.79(18) . . ?
O9 C47 C37 120.4(3) . . ?
O10 C47 Co4 63.61(18) . . ?
O10 C47 O9 119.6(3) . . ?
O10 C47 C37 120.0(3) . . ?
C37 C47 Co4 168.9(2) . . ?
O11 C48 O12 118.7(3) . . ?
O11 C48 C43 121.8(3) . . ?
O12 C48 C43 119.4(3) . . ?

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
O13 H13 O21 0.884(19) 2.13(2) 2.971(8) 158(4) .
O14 H14 O16 1.048(16) 2.465(17) 3.512(4) 177(2) 1_545
O15 H15A O18 0.881(18) 1.87(2) 2.722(4) 162(4) .
O15 H15B O12 0.878(18) 1.92(2) 2.770(4) 163(4) 2_556
O16 H16A O19 0.878(18) 1.842(19) 2.705(5) 167(4) 1_565
O16 H16B O12 0.887(18) 1.93(2) 2.769(4) 157(4) 2_556
O17 H17C O7 0.892(19) 2.29(2) 2.926(5) 128(3) 1_565
O17 H17D O22 0.91(2) 1.75(4) 2.606(9) 155(7) .
O18 H18A O10 0.896(19) 1.95(2) 2.845(4) 175(5) 2_556
O18 H18B O4 0.885(19) 1.94(3) 2.789(4) 160(5) 2_565
O19 H19A O22 0.91(2) 1.57(3) 2.449(10) 163(6) 1_545
O19 H19B O7 0.90(2) 1.85(3) 2.735(5) 165(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
Co1 O1 C23A O2A 3.3(6) . . . . ?
Co1 O1 C23A O2B -96.7(3) . . . . ?
Co1 O1 C23A C13 178.0(5) . . . . ?
Co1 O1 C23A C23B -126.8(7) . . . . ?
Co1 O1 C23B O2B -52.8(12) . . . . ?
Co1 O1 C23B C13 116.5(6) . . . . ?
Co1 O1 C23B C23A 62.2(7) . . . . ?
Co1 O2A C23A O1 -3.6(7) . . . . ?
Co1 O2A C23A O2B 83.7(4) . . . . ?
Co1 O2A C23A C13 -177.8(5) . . . . ?
Co1 O2A C23A C23B 77.7(13) . . . . ?
Co1 O6 C36 O5 11.2(6) 2_565 . . . ?
Co1 O6 C36 C25 -168.0(2) 2_565 . . . ?
Co1 N1 N2 Co2 -6.1(4) . . . . ?
Co1 N1 N2 C10 -179.9(3) . . . . ?
Co1 N1 C9 N3 179.7(3) . . . . ?
Co2 O1 C23B O2B 69.5(13) 2_565 . . . ?
Co2 O1 C23B C13 -121.2(7) 2_565 . . . ?
Co2 O1 C23B C23A -175.5(6) 2_565 . . . ?
Co2 O5 C36 O6 -14.0(6) . . . . ?
Co2 O5 C36 C25 165.3(3) . . . . ?
Co2 N2 C10 N3 -172.5(2) . . . . ?
Co3 O3 C24 O4 -6.3(4) 2_565 . . . ?
Co3 O3 C24 C19 175.0(3) 2_565 . . . ?
Co3 O4 C24 O3 6.2(4) 2_565 . . . ?
Co3 O4 C24 C19 -175.0(3) 2_565 . . . ?
Co3 O7 C35 O8 -12.8(3) . . . . ?
Co3 O7 C35 C29 162.9(3) . . . . ?
Co3 O8 C35 O7 13.8(4) . . . . ?
Co3 O8 C35 C29 -161.9(3) . . . . ?
Co3 N4 N5 Co4 -10.6(3) 2_666 . . 2_666 ?
Co3 N4 N5 C12 -179.2(2) 2_666 . . . ?
Co3 N4 C11 N6 178.6(3) 2_666 . . . ?
Co4 O9 C47 O10 -10.9(3) . . . . ?
Co4 O9 C47 C37 167.4(3) . . . . ?
Co4 O10 C47 O9 10.2(3) . . . . ?
Co4 O10 C47 C37 -168.1(3) . . . . ?
Co4 O11 C48 O12 12.3(3) 2_546 . . . ?
Co4 O11 C48 C43 -165.8(3) 2_546 . . . ?
Co4 O12 C48 O11 -11.5(3) 2_546 . . . ?
Co4 O12 C48 C43 166.6(3) 2_546 . . . ?
Co4 N5 C12 N6 -165.8(3) 2_666 . . . ?
O1 C23A C23B O2B 115.1(12) . . . . ?
O1 C23A C23B C13 -130.4(5) . . . . ?
O2A C23A C23B O1 -104.3(11) . . . . ?
O2A C23A C23B O2B 11(2) . . . . ?
O2A C23A C23B C13 125.4(11) . . . . ?
O2B C23A C23B O1 -115.1(12) . . . . ?
O2B C23A C23B C13 114.6(12) . . . . ?
O22 O2A C23A O1 71(5) . . . . ?
O22 O2A C23A O2B 158(4) . . . . ?
O22 O2A C23A C13 -103(4) . . . . ?
O22 O2A C23A C23B 152(4) . . . . ?
N1 N2 C10 N3 0.5(4) . . . . ?
N2 N1 C9 N3 0.5(5) . . . . ?
N4 N5 C12 N6 0.7(4) . . . . ?
N5 N4 C11 N6 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
C2 C1 C7 N3 -161.4(3) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C2 C3 C4 C8 177.2(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C3 C4 C8 N6 -8.1(5) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C5 C4 C8 N6 170.0(3) . . . . ?
C6 C1 C2 C3 1.6(6) . . . . ?
C6 C1 C7 N3 21.2(5) . . . . ?
C7 N3 C9 N1 -177.6(4) . . . . ?
C7 N3 C10 N2 177.3(3) . . . . ?
C7 C1 C2 C3 -175.9(4) . . . . ?
C7 C1 C6 C5 175.9(4) . . . . ?
C8 N6 C11 N4 177.7(3) . . . . ?
C8 N6 C12 N5 -177.9(3) . . . . ?
C8 C4 C5 C6 -177.2(4) . . . . ?
C9 N1 N2 Co2 173.2(3) . . . . ?
C9 N1 N2 C10 -0.6(4) . . . . ?
C9 N3 C7 C1 -120.5(4) . . . . ?
C9 N3 C10 N2 -0.2(4) . . . . ?
C10 N3 C7 C1 62.6(5) . . . . ?
C10 N3 C9 N1 -0.2(5) . . . . ?
C11 N4 N5 Co4 168.3(2) . . . 2_666 ?
C11 N4 N5 C12 -0.4(4) . . . . ?
C11 N6 C8 C4 121.0(4) . . . . ?
C11 N6 C12 N5 -0.7(4) . . . . ?
C12 N6 C8 C4 -62.4(5) . . . . ?
C12 N6 C11 N4 0.5(4) . . . . ?
C13 C14 C18 C17 61.0(5) . . . . ?
C13 C14 C18 C20 -59.2(5) . . . . ?
C13 C15 C21 C20 60.0(5) . . . . ?
C13 C15 C21 C22 -60.9(6) . . . . ?
C13 C16 C19 C17 -60.0(5) . . . . ?
C13 C16 C19 C22 59.5(5) . . . . ?
C13 C16 C19 C24 -177.4(4) . . . . ?
C13 C23A C23B O1 130.4(5) . . . . ?
C13 C23A C23B O2B -114.6(12) . . . . ?
C14 C13 C15 C21 -58.6(5) . . . . ?
C14 C13 C16 C19 59.7(5) . . . . ?
C14 C13 C23A O1 33.4(8) . . . . ?
C14 C13 C23A O2A -152.3(6) . . . . ?
C14 C13 C23A O2B -47.2(6) . . . . ?
C14 C13 C23A C23B -17.3(9) . . . . ?
C14 C13 C23B O1 112.8(8) . . . . ?
C14 C13 C23B O2B -77.7(9) . . . . ?
C14 C13 C23B C23A 165.4(7) . . . . ?
C14 C18 C20 C21 59.6(5) . . . . ?
C15 C13 C14 C18 58.6(5) . . . . ?
C15 C13 C16 C19 -59.4(5) . . . . ?
C15 C13 C23A O1 161.7(6) . . . . ?
C15 C13 C23A O2A -24.1(9) . . . . ?
C15 C13 C23A O2B 81.0(5) . . . . ?
C15 C13 C23A C23B 110.9(8) . . . . ?
C15 C13 C23B O1 -135.9(7) . . . . ?
C15 C13 C23B O2B 33.7(11) . . . . ?
C15 C13 C23B C23A -83.3(8) . . . . ?
C15 C21 C22 C19 60.5(5) . . . . ?
C16 C13 C14 C18 -60.4(5) . . . . ?
C16 C13 C15 C21 60.0(6) . . . . ?
C16 C13 C23A O1 -84.8(6) . . . . ?
C16 C13 C23A O2A 89.4(7) . . . . ?
C16 C13 C23A O2B -165.5(4) . . . . ?
C16 C13 C23A C23B -135.6(8) . . . . ?
C16 C13 C23B O1 1.4(11) . . . . ?
C16 C13 C23B O2B 171.0(7) . . . . ?
C16 C13 C23B C23A 54.1(9) . . . . ?
C16 C19 C22 C21 -59.8(4) . . . . ?
C16 C19 C24 O3 -124.6(4) . . . . ?
C16 C19 C24 O4 56.6(4) . . . . ?
C17 C18 C20 C21 -60.1(5) . . . . ?
C17 C19 C22 C21 59.9(4) . . . . ?
C17 C19 C24 O3 117.1(4) . . . . ?
C17 C19 C24 O4 -61.6(4) . . . . ?
C18 C17 C19 C16 60.4(4) . . . . ?
C18 C17 C19 C22 -59.4(4) . . . . ?
C18 C17 C19 C24 177.9(3) . . . . ?
C18 C20 C21 C15 -60.4(5) . . . . ?
C18 C20 C21 C22 60.7(5) . . . . ?
C19 C17 C18 C14 -60.6(5) . . . . ?
C19 C17 C18 C20 59.5(5) . . . . ?
C20 C21 C22 C19 -60.9(4) . . . . ?
C22 C19 C24 O3 -3.4(5) . . . . ?
C22 C19 C24 O4 177.9(3) . . . . ?
C23A O1 C23B O2B -115.1(12) . . . . ?
C23A O1 C23B C13 54.3(7) . . . . ?
C23A O2A O22 Co1 -76(4) . . . . ?
C23A O2B C23B O1 82.9(12) . . . . ?
C23A O2B C23B C13 -86.2(14) . . . . ?
C23A C13 C14 C18 -173.7(4) . . . . ?
C23A C13 C15 C21 166.2(5) . . . . ?
C23A C13 C16 C19 -172.0(4) . . . . ?
C23A C13 C23B O1 -52.6(7) . . . . ?
C23A C13 C23B O2B 116.9(12) . . . . ?
C23B O1 C23A O2A 130.1(10) . . . . ?
C23B O1 C23A O2B 30.1(6) . . . . ?
C23B O1 C23A C13 -55.2(7) . . . . ?
C23B C13 C14 C18 176.6(5) . . . . ?
C23B C13 C15 C21 -157.8(5) . . . . ?
C23B C13 C16 C19 160.5(5) . . . . ?
C23B C13 C23A O1 50.8(8) . . . . ?
C23B C13 C23A O2A -135.0(11) . . . . ?
C23B C13 C23A O2B -29.9(7) . . . . ?
C24 C19 C22 C21 179.8(3) . . . . ?
C25 C26 C29 C33 60.7(4) . . . . ?
C25 C26 C29 C34 -59.2(4) . . . . ?
C25 C26 C29 C35 -179.3(3) . . . . ?
C25 C27 C32 C31 59.1(4) . . . . ?
C25 C27 C32 C33 -61.4(4) . . . . ?
C25 C28 C30 C31 -60.1(4) . . . . ?
C25 C28 C30 C34 60.2(4) . . . . ?
C26 C25 C27 C32 61.1(4) . . . . ?
C26 C25 C28 C30 -59.5(4) . . . . ?
C26 C25 C36 O5 -82.7(4) . . . . ?
C26 C25 C36 O6 96.6(4) . . . . ?
C26 C29 C33 C32 -60.0(4) . . . . ?
C26 C29 C34 C30 60.5(4) . . . . ?
C26 C29 C35 Co3 24.4(11) . . . . ?
C26 C29 C35 O7 -74.5(4) . . . . ?
C26 C29 C35 O8 101.1(4) . . . . ?
C27 C25 C26 C29 -60.9(4) . . . . ?
C27 C25 C28 C30 59.6(4) . . . . ?
C27 C25 C36 O5 159.1(3) . . . . ?
C27 C25 C36 O6 -21.6(5) . . . . ?
C27 C32 C33 C29 60.7(4) . . . . ?
C28 C25 C26 C29 59.0(4) . . . . ?
C28 C25 C27 C32 -58.8(4) . . . . ?
C28 C25 C36 O5 35.8(4) . . . . ?
C28 C25 C36 O6 -144.9(3) . . . . ?
C28 C30 C31 C32 59.8(4) . . . . ?
C28 C30 C34 C29 -61.0(4) . . . . ?
C30 C31 C32 C27 -59.8(4) . . . . ?
C30 C31 C32 C33 60.9(4) . . . . ?
C31 C30 C34 C29 59.1(4) . . . . ?
C31 C32 C33 C29 -60.5(4) . . . . ?
C33 C29 C34 C30 -59.1(4) . . . . ?
C33 C29 C35 Co3 142.8(9) . . . . ?
C33 C29 C35 O7 43.9(5) . . . . ?
C33 C29 C35 O8 -140.4(3) . . . . ?
C34 C29 C33 C32 59.6(4) . . . . ?
C34 C29 C35 Co3 -94.2(10) . . . . ?
C34 C29 C35 O7 166.9(3) . . . . ?
C34 C29 C35 O8 -17.5(5) . . . . ?
C34 C30 C31 C32 -60.2(4) . . . . ?
C35 C29 C33 C32 -176.5(3) . . . . ?
C35 C29 C34 C30 177.1(3) . . . . ?
C36 C25 C26 C29 178.1(3) . . . . ?
C36 C25 C27 C32 177.4(3) . . . . ?
C36 C25 C28 C30 -175.3(3) . . . . ?
C37 C38 C41 C42 60.6(4) . . . . ?
C37 C38 C41 C46 -59.9(4) . . . . ?
C37 C39 C43 C42 -59.6(4) . . . . ?
C37 C39 C43 C44 60.0(4) . . . . ?
C37 C39 C43 C48 179.2(3) . . . . ?
C37 C40 C45 C44 -60.6(4) . . . . ?
C37 C40 C45 C46 60.0(4) . . . . ?
C38 C37 C39 C43 59.8(3) . . . . ?
C38 C37 C40 C45 -59.7(4) . . . . ?
C38 C37 C47 Co4 71.0(14) . . . . ?
C38 C37 C47 O9 -1.1(5) . . . . ?
C38 C37 C47 O10 177.2(3) . . . . ?
C38 C41 C42 C43 -60.9(4) . . . . ?
C38 C41 C46 C45 60.7(4) . . . . ?
C39 C37 C38 C41 -59.8(4) . . . . ?
C39 C37 C40 C45 59.5(4) . . . . ?
C39 C37 C47 Co4 -49.3(14) . . . . ?
C39 C37 C47 O9 -121.4(3) . . . . ?
C39 C37 C47 O10 57.0(4) . . . . ?
C39 C43 C44 C45 -60.0(4) . . . . ?
C39 C43 C48 O11 114.1(3) . . . . ?
C39 C43 C48 O12 -64.0(4) . . . . ?
C40 C37 C38 C41 59.2(4) . . . . ?
C40 C37 C39 C43 -59.6(4) . . . . ?
C40 C37 C47 Co4 -167.6(12) . . . . ?
C40 C37 C47 O9 120.3(4) . . . . ?
C40 C37 C47 O10 -61.4(4) . . . . ?
C40 C45 C46 C41 -60.4(4) . . . . ?
C41 C42 C43 C39 59.8(4) . . . . ?
C41 C42 C43 C44 -59.2(4) . . . . ?
C41 C42 C43 C48 177.8(3) . . . . ?
C42 C41 C46 C45 -59.7(4) . . . . ?
C42 C43 C44 C45 59.1(4) . . . . ?
C42 C43 C48 O11 -5.1(4) . . . . ?
C42 C43 C48 O12 176.8(3) . . . . ?
C43 C44 C45 C40 60.7(4) . . . . ?
C43 C44 C45 C46 -59.3(4) . . . . ?
C44 C43 C48 O11 -127.8(3) . . . . ?
C44 C43 C48 O12 54.1(4) . . . . ?
C44 C45 C46 C41 59.8(4) . . . . ?
C46 C41 C42 C43 59.5(4) . . . . ?
C47 C37 C38 C41 -179.4(3) . . . . ?
C47 C37 C39 C43 -178.1(3) . . . . ?
C47 C37 C40 C45 177.3(3) . . . . ?
C48 C43 C44 C45 -177.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1483796'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Co4 N9 O23'
_chemical_formula_sum            'C36 H29 Co4 N9 O23'
_chemical_formula_weight         1191.40
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7998(3)
_cell_length_b                   14.5731(5)
_cell_length_c                   17.0590(6)
_cell_angle_alpha                78.401(3)
_cell_angle_beta                 89.438(2)
_cell_angle_gamma                83.039(2)
_cell_volume                     2610.35(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    222.95(10)
_cell_measurement_theta_max      29.9130
_cell_measurement_theta_min      3.2560
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.599
_diffrn_reflns_theta_min         2.875
_diffrn_ambient_temperature      222.95(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   15.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514  -77.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega   24.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514   37.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega    2.00   57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889   37.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega -105.00  -57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889 -178.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00   26.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889  -99.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00    0.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889  -99.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega  -21.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889  -99.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
  8 omega  -92.00   19.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889  -19.0000  120.0000 111
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0004163000
_diffrn_orient_matrix_UB_12      0.0339572000
_diffrn_orient_matrix_UB_13      0.0245525000
_diffrn_orient_matrix_UB_21      0.0175633000
_diffrn_orient_matrix_UB_22      -0.0365653000
_diffrn_orient_matrix_UB_23      0.0335890000
_diffrn_orient_matrix_UB_31      0.0637975000
_diffrn_orient_matrix_UB_32      0.0039687000
_diffrn_orient_matrix_UB_33      -0.0084279000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8732
_reflns_number_total             10935
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         10935
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ', SQUEEZE'
_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 O(H,H) groups
2. Restrained distances
 H10-O10
 0.9 with sigma of 0.001
 H7-O7
 0.9 with sigma of 0.001
3. Rigid bond restraints
 Co3, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O17A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O23A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O16(0.75) O16A(0.25) O17(0.75) O17A(0.25) O18(0.5) O18A(0.3)
 O18B(0.2) O23(0.45) O23A(0.55)
6.a Rotating group:
 O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C17(H17), C19(H19), C23(H23), C25(H25), C27(H27), C31(H31), C33(H33), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Co1 Co 0.26760(3) 0.88879(2) 1.50835(2) 0.01827(9) Uani 1 1 d . . . . .
Co2 Co 0.49278(3) 1.01918(2) 1.40603(2) 0.01744(9) Uani 1 1 d . . . . .
Co3 Co 0.73662(3) 0.58668(2) 0.97474(2) 0.01733(9) Uani 1 1 d . U . . .
Co4 Co 0.50062(3) 0.46401(2) 0.91805(2) 0.01872(9) Uani 1 1 d . . . . .
O1 O 0.81833(16) 1.02926(12) 0.59125(10) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.69689(15) 0.91278(12) 0.60136(10) 0.0209(4) Uani 1 1 d . . . . .
O3 O 0.74138(17) 0.66037(14) 0.84629(12) 0.0314(5) Uani 1 1 d . . . . .
O4 O 0.90253(16) 0.64625(13) 0.92704(11) 0.0295(4) Uani 1 1 d . U . . .
O5 O 0.27805(16) 0.78332(13) 0.61797(11) 0.0283(4) Uani 1 1 d . . . . .
O6 O 0.09534(17) 0.82027(13) 0.55816(11) 0.0296(4) Uani 1 1 d . . . . .
O7 O 0.44705(15) 0.91660(12) 1.50221(10) 0.0177(4) Uani 1 1 d D . . . .
O8 O 0.17881(15) 0.46035(12) 0.91528(10) 0.0237(4) Uani 1 1 d . . . . .
O9 O 0.33210(15) 0.54811(13) 0.87347(11) 0.0253(4) Uani 1 1 d . . . . .
O10 O 0.55527(15) 0.57346(12) 0.96156(10) 0.0184(4) Uani 1 1 d D . . . .
O11 O 0.44853(17) 0.96934(14) 1.30671(11) 0.0302(4) Uani 1 1 d . . . . .
O12 O 0.4485(3) 0.81433(17) 1.32163(15) 0.0740(9) Uani 1 1 d . . . . .
O13 O 0.68210(16) 0.71824(12) 1.00652(11) 0.0241(4) Uani 1 1 d . . . . .
O14 O 0.55708(16) 0.65648(12) 1.10483(11) 0.0267(4) Uani 1 1 d . . . . .
O15 O 0.5911(2) 1.13931(14) 1.04347(13) 0.0402(5) Uani 1 1 d . . . . .
O16 O 0.7054(8) 1.0633(7) 0.9724(5) 0.0409(15) Uani 0.75 1 d . . P A 1
O16A O 0.747(2) 1.048(2) 0.9919(16) 0.055(7) Uani 0.25 1 d . . P A 2
O17 O -0.1802(8) 0.4828(6) 0.7474(4) 0.0464(17) Uani 0.75 1 d . . P B 1
O17A O -0.159(2) 0.4632(17) 0.7235(13) 0.050(5) Uani 0.25 1 d . U P B 2
O18 O -0.2111(10) 0.5868(8) 0.6372(6) 0.044(4) Uani 0.5 1 d . U P B 1
O18A O -0.2343(16) 0.6135(12) 0.6625(9) 0.049(4) Uani 0.3 1 d . . P B 2
O18B O -0.181(3) 0.563(2) 0.6153(17) 0.060(8) Uani 0.2 1 d . . P B 3
O19 O 0.53200(18) 1.14145(14) 1.32477(11) 0.0339(5) Uani 1 1 d . . . . .
H19A H 0.6113 1.1543 1.3302 0.051 Uiso 1 1 d GR . . . .
H19B H 0.5226 1.1356 1.2735 0.051 Uiso 1 1 d GR . . . .
O20 O 0.56096(19) 0.50782(16) 0.79820(12) 0.0433(6) Uani 1 1 d . . . . .
H20A H 0.5166 0.5638 0.7715 0.065 Uiso 1 1 d GR . . . .
H20B H 0.6440 0.5182 0.7953 0.065 Uiso 1 1 d GR . . . .
O21 O 0.3014(2) 0.77949(14) 1.44491(13) 0.0417(6) Uani 1 1 d . . . . .
H21A H 0.3216 0.7244 1.4778 0.063 Uiso 1 1 d GR . . . .
H21B H 0.3639 0.7894 1.4114 0.063 Uiso 1 1 d GR . . . .
O22 O 1.1829(2) 0.9850(2) 0.76609(16) 0.0735(9) Uani 1 1 d . . . . .
O23 O 1.2189(7) 0.8595(6) 0.8572(6) 0.090(3) Uani 0.45 1 d . U P C 1
O23A O 1.1619(7) 0.9066(6) 0.8860(4) 0.088(2) Uani 0.55 1 d . U P C 2
N1 N 1.22430(19) 0.00475(15) 0.56611(13) 0.0219(5) Uani 1 1 d . . . . .
N2 N 1.31755(18) 0.04502(15) 0.59512(13) 0.0219(5) Uani 1 1 d . . . . .
N3 N 1.1435(2) 0.13843(16) 0.59435(14) 0.0268(5) Uani 1 1 d . . . . .
N4 N 0.86670(19) 0.30750(15) 0.94586(13) 0.0242(5) Uani 1 1 d . . . . .
N5 N 0.78147(18) 0.44966(14) 0.94911(13) 0.0207(5) Uani 1 1 d . . . . .
N6 N 0.68797(19) 0.39557(15) 0.94044(13) 0.0238(5) Uani 1 1 d . . . . .
N7 N 0.6419(2) 1.06441(17) 1.03067(14) 0.0310(6) Uani 1 1 d . . . . .
N8 N 1.1440(3) 0.9190(3) 0.8092(2) 0.0737(12) Uani 1 1 d . . . . .
N9 N -0.1480(3) 0.5479(2) 0.6962(2) 0.0606(10) Uani 1 1 d . . . . .
C1 C 1.1209(2) 0.0625(2) 0.56567(16) 0.0254(6) Uani 1 1 d . . . . .
H1 H 1.0426 0.0522 0.5479 0.030 Uiso 1 1 calc R . . . .
C2 C 1.2665(2) 0.1247(2) 0.61210(17) 0.0287(6) Uani 1 1 d . . . . .
H2 H 1.3096 0.1665 0.6336 0.034 Uiso 1 1 calc R . . . .
C3 C 1.0515(3) 0.2199(2) 0.60429(18) 0.0363(7) Uani 1 1 d . . . . .
H3A H 0.9726 0.2160 0.5779 0.044 Uiso 1 1 calc R . . . .
H3B H 1.0826 0.2787 0.5783 0.044 Uiso 1 1 calc R . . . .
C4 C 1.0284(3) 0.2215(2) 0.69151(18) 0.0306(7) Uani 1 1 d . . . . .
C5 C 1.1036(3) 0.2659(2) 0.73336(19) 0.0372(7) Uani 1 1 d . . . . .
H5 H 1.1693 0.2958 0.7071 0.045 Uiso 1 1 calc R . . . .
C6 C 1.0833(3) 0.2667(2) 0.81349(19) 0.0353(7) Uani 1 1 d . . . . .
H6 H 1.1350 0.2974 0.8411 0.042 Uiso 1 1 calc R . . . .
C7 C 0.9875(2) 0.22257(19) 0.85319(17) 0.0285(6) Uani 1 1 d . . . . .
C8 C 0.9118(3) 0.1787(2) 0.8112(2) 0.0393(8) Uani 1 1 d . . . . .
H8 H 0.8460 0.1489 0.8375 0.047 Uiso 1 1 calc R . . . .
C9 C 0.9314(3) 0.1780(2) 0.7315(2) 0.0407(8) Uani 1 1 d . . . . .
H9 H 0.8790 0.1480 0.7039 0.049 Uiso 1 1 calc R . . . .
C10 C 0.9620(3) 0.2273(2) 0.93992(18) 0.0343(7) Uani 1 1 d . . . . .
H10A H 0.9328 0.1683 0.9675 0.041 Uiso 1 1 calc R . . . .
H10B H 1.0394 0.2345 0.9663 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8871(2) 0.39533(18) 0.95213(15) 0.0220(6) Uani 1 1 d . . . . .
H11 H 0.9659 0.4145 0.9578 0.026 Uiso 1 1 calc R . . . .
C12 C 0.7421(2) 0.31121(19) 0.93802(17) 0.0275(6) Uani 1 1 d . . . . .
H12 H 0.7001 0.2602 0.9317 0.033 Uiso 1 1 calc R . . . .
C13 C 0.7859(2) 0.94954(17) 0.62342(15) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.8623(2) 0.89660(18) 0.69512(15) 0.0205(5) Uani 1 1 d . . . . .
C15 C 0.8240(2) 0.81557(18) 0.74192(15) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.7522 0.7923 0.7270 0.026 Uiso 1 1 calc R . . . .
C16 C 0.8911(2) 0.76849(19) 0.81071(15) 0.0236(6) Uani 1 1 d . . . . .
C17 C 0.9968(2) 0.8013(2) 0.83281(16) 0.0316(7) Uani 1 1 d . . . . .
H17 H 1.0427 0.7702 0.8791 0.038 Uiso 1 1 calc R . . . .
C18 C 1.0338(3) 0.8816(2) 0.78498(18) 0.0371(7) Uani 1 1 d . . . . .
C19 C 0.9684(2) 0.9302(2) 0.71780(16) 0.0266(6) Uani 1 1 d . . . . .
H19 H 0.9951 0.9855 0.6876 0.032 Uiso 1 1 calc R . . . .
C20 C 0.8432(2) 0.68574(19) 0.86402(16) 0.0252(6) Uani 1 1 d . . . . .
C21 C 0.2267(2) 0.52368(17) 0.86620(15) 0.0204(5) Uani 1 1 d . . . . .
C22 C 0.1498(2) 0.57093(18) 0.79319(15) 0.0206(5) Uani 1 1 d . . . . .
C23 C 0.1895(2) 0.64703(18) 0.73920(15) 0.0211(6) Uani 1 1 d . . . . .
H23 H 0.2654 0.6687 0.7488 0.025 Uiso 1 1 calc R . . . .
C24 C 0.1180(2) 0.69121(18) 0.67124(15) 0.0218(6) Uani 1 1 d . . . . .
C25 C 0.0063(2) 0.65908(19) 0.65629(17) 0.0280(6) Uani 1 1 d . . . . .
H25 H -0.0431 0.6881 0.6109 0.034 Uiso 1 1 calc R . . . .
C26 C -0.0301(2) 0.5829(2) 0.71039(18) 0.0318(7) Uani 1 1 d . . . . .
C27 C 0.0392(2) 0.53850(19) 0.77785(16) 0.0266(6) Uani 1 1 d . . . . .
H27 H 0.0115 0.4869 0.8130 0.032 Uiso 1 1 calc R . . . .
C28 C 0.1644(2) 0.77052(18) 0.61216(15) 0.0217(6) Uani 1 1 d . . . . .
C29 C 0.6149(2) 0.72155(18) 1.06690(15) 0.0214(5) Uani 1 1 d . . . . .
C30 C 0.5992(2) 0.81178(18) 1.09785(16) 0.0216(5) Uani 1 1 d . . . . .
C31 C 0.6366(2) 0.89410(18) 1.05314(16) 0.0241(6) Uani 1 1 d . . . . .
H31 H 0.6787 0.8937 1.0047 0.029 Uiso 1 1 calc R . . . .
C32 C 0.6105(2) 0.97652(18) 1.08152(16) 0.0236(6) Uani 1 1 d . . . . .
C33 C 0.5550(2) 0.97936(19) 1.15450(16) 0.0244(6) Uani 1 1 d . . . . .
H33 H 0.5398 1.0364 1.1727 0.029 Uiso 1 1 calc R . . . .
C34 C 0.5219(2) 0.89583(19) 1.20048(16) 0.0235(6) Uani 1 1 d . . . . .
C35 C 0.5430(2) 0.81325(19) 1.17069(16) 0.0240(6) Uani 1 1 d . . . . .
H35 H 0.5183 0.7572 1.2008 0.029 Uiso 1 1 calc R . . . .
C36 C 0.4670(3) 0.8933(2) 1.28253(17) 0.0318(7) Uani 1 1 d . . . . .
H7 H 0.5068(17) 0.8669(11) 1.5075(18) 0.034(8) Uiso 1 1 d D . . . .
H10 H 0.505(2) 0.6266(12) 0.9410(18) 0.054(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0299(17) 2_677 ?
Co1 O5 2.1630(18) 1_556 ?
Co1 O6 2.2932(18) 1_556 ?
Co1 O7 2.0249(16) . ?
Co1 O21 2.094(2) . ?
Co1 N1 2.125(2) 1_466 ?
Co2 O2 2.1580(16) 2_677 ?
Co2 O7 2.0851(16) . ?
Co2 O7 2.1225(18) 2_678 ?
Co2 O11 2.0548(19) . ?
Co2 O19 2.1104(18) . ?
Co2 N2 2.148(2) 2_767 ?
Co3 O3 2.2410(19) . ?
Co3 O4 2.1658(17) . ?
Co3 O8 2.0465(18) 2_667 ?
Co3 O10 2.0102(16) . ?
Co3 O13 2.1107(17) . ?
Co3 N5 2.127(2) . ?
Co3 C20 2.498(2) . ?
Co4 O9 2.1224(17) . ?
Co4 O10 2.1178(17) 2_667 ?
Co4 O10 2.0388(17) . ?
Co4 O14 2.0418(18) 2_667 ?
Co4 O20 2.1359(19) . ?
Co4 N6 2.147(2) . ?
O1 Co1 2.0299(17) 2_677 ?
O1 C13 1.270(3) . ?
O2 Co2 2.1581(16) 2_677 ?
O2 C13 1.251(3) . ?
O3 C20 1.260(3) . ?
O4 C20 1.254(3) . ?
O5 Co1 2.1630(18) 1_554 ?
O5 C28 1.272(3) . ?
O6 Co1 2.2932(17) 1_554 ?
O6 C28 1.243(3) . ?
O7 Co2 2.1224(18) 2_678 ?
O7 H7 0.8999(10) . ?
O8 Co3 2.0466(18) 2_667 ?
O8 C21 1.271(3) . ?
O9 C21 1.248(3) . ?
O10 Co4 2.1178(17) 2_667 ?
O10 H10 0.9000(10) . ?
O11 C36 1.252(3) . ?
O12 C36 1.246(3) . ?
O13 C29 1.260(3) . ?
O14 Co4 2.0419(18) 2_667 ?
O14 C29 1.264(3) . ?
O15 N7 1.220(3) . ?
O16 N7 1.204(10) . ?
O16A N7 1.33(3) . ?
O17 N9 1.235(8) . ?
O17A N9 1.25(3) . ?
O18 N9 1.220(12) . ?
O18A N9 1.299(17) . ?
O18B N9 1.40(3) . ?
O19 H19A 0.9082 . ?
O19 H19B 0.9040 . ?
O20 H20A 0.9287 . ?
O20 H20B 0.9270 . ?
O21 H21A 0.8863 . ?
O21 H21B 0.8859 . ?
O22 N8 1.204(4) . ?
O23 N8 1.278(8) . ?
O23A N8 1.299(7) . ?
N1 Co1 2.125(2) 1_644 ?
N1 N2 1.369(3) . ?
N1 C1 1.313(3) . ?
N2 Co2 2.148(2) 2_767 ?
N2 C2 1.309(3) . ?
N3 C1 1.345(4) . ?
N3 C2 1.348(3) . ?
N3 C3 1.489(3) . ?
N4 C10 1.480(3) . ?
N4 C11 1.350(3) . ?
N4 C12 1.347(3) . ?
N5 N6 1.380(3) . ?
N5 C11 1.302(3) . ?
N6 C12 1.304(3) . ?
N7 C32 1.469(3) . ?
N8 C18 1.463(4) . ?
N9 C26 1.467(4) . ?
C1 H1 0.9400 . ?
C2 H2 0.9400 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.511(4) . ?
C4 C5 1.383(4) . ?
C4 C9 1.391(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.384(4) . ?
C6 H6 0.9400 . ?
C6 C7 1.384(4) . ?
C7 C8 1.383(4) . ?
C7 C10 1.516(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9400 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.503(3) . ?
C14 C15 1.391(3) . ?
C14 C19 1.387(4) . ?
C15 H15 0.9400 . ?
C15 C16 1.395(4) . ?
C16 C17 1.375(4) . ?
C16 C20 1.500(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.384(4) . ?
C18 C19 1.372(4) . ?
C19 H19 0.9400 . ?
C21 C22 1.501(4) . ?
C22 C23 1.400(3) . ?
C22 C27 1.383(4) . ?
C23 H23 0.9400 . ?
C23 C24 1.398(4) . ?
C24 C25 1.389(4) . ?
C24 C28 1.505(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.388(4) . ?
C26 C27 1.379(4) . ?
C27 H27 0.9400 . ?
C29 C30 1.503(4) . ?
C30 C31 1.388(3) . ?
C30 C35 1.381(3) . ?
C31 H31 0.9400 . ?
C31 C32 1.380(4) . ?
C32 C33 1.383(4) . ?
C33 H33 0.9400 . ?
C33 C34 1.393(4) . ?
C34 C35 1.391(4) . ?
C34 C36 1.510(4) . ?
C35 H35 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 154.81(7) 2_677 1_556 ?
O1 Co1 O6 96.14(7) 2_677 1_556 ?
O1 Co1 O21 88.41(8) 2_677 . ?
O1 Co1 N1 87.63(8) 2_677 1_466 ?
O5 Co1 O6 58.72(7) 1_556 1_556 ?
O7 Co1 O1 105.47(7) . 2_677 ?
O7 Co1 O5 99.66(7) . 1_556 ?
O7 Co1 O6 158.38(7) . 1_556 ?
O7 Co1 O21 93.47(7) . . ?
O7 Co1 N1 88.49(7) . 1_466 ?
O21 Co1 O5 88.52(8) . 1_556 ?
O21 Co1 O6 86.72(7) . 1_556 ?
O21 Co1 N1 175.93(9) . 1_466 ?
N1 Co1 O5 94.67(8) 1_466 1_556 ?
N1 Co1 O6 92.77(7) 1_466 1_556 ?
O7 Co2 O2 90.42(6) . 2_677 ?
O7 Co2 O2 96.25(6) 2_678 2_677 ?
O7 Co2 O7 83.31(7) . 2_678 ?
O7 Co2 O19 168.54(8) . . ?
O7 Co2 N2 86.02(7) 2_678 2_767 ?
O7 Co2 N2 92.94(7) . 2_767 ?
O11 Co2 O2 85.99(7) . 2_677 ?
O11 Co2 O7 172.09(7) . 2_678 ?
O11 Co2 O7 104.29(7) . . ?
O11 Co2 O19 85.95(8) . . ?
O11 Co2 N2 91.35(8) . 2_767 ?
O19 Co2 O2 85.11(7) . 2_677 ?
O19 Co2 O7 86.69(7) . 2_678 ?
O19 Co2 N2 91.92(8) . 2_767 ?
N2 Co2 O2 176.14(7) 2_767 2_677 ?
O3 Co3 C20 30.22(8) . . ?
O4 Co3 O3 59.70(7) . . ?
O4 Co3 C20 30.14(8) . . ?
O8 Co3 O3 150.63(7) 2_667 . ?
O8 Co3 O4 90.94(7) 2_667 . ?
O8 Co3 O13 89.09(7) 2_667 . ?
O8 Co3 N5 89.45(8) 2_667 . ?
O8 Co3 C20 120.68(8) 2_667 . ?
O10 Co3 O3 89.90(7) . . ?
O10 Co3 O4 149.14(7) . . ?
O10 Co3 O8 119.36(7) . 2_667 ?
O10 Co3 O13 88.60(7) . . ?
O10 Co3 N5 88.51(7) . . ?
O10 Co3 C20 119.01(8) . . ?
O13 Co3 O3 89.25(7) . . ?
O13 Co3 O4 86.01(7) . . ?
O13 Co3 N5 175.60(7) . . ?
O13 Co3 C20 82.62(8) . . ?
N5 Co3 O3 94.05(8) . . ?
N5 Co3 O4 98.16(8) . . ?
N5 Co3 C20 101.68(8) . . ?
O9 Co4 O20 83.19(7) . . ?
O9 Co4 N6 167.64(7) . . ?
O10 Co4 O9 96.95(7) 2_667 . ?
O10 Co4 O9 90.35(7) . . ?
O10 Co4 O10 80.32(7) . 2_667 ?
O10 Co4 O14 169.89(7) . 2_667 ?
O10 Co4 O20 177.04(8) 2_667 . ?
O10 Co4 O20 96.73(8) . . ?
O10 Co4 N6 94.65(7) 2_667 . ?
O10 Co4 N6 87.42(7) . . ?
O14 Co4 O9 93.20(7) 2_667 . ?
O14 Co4 O10 89.86(7) 2_667 2_667 ?
O14 Co4 O20 93.08(8) 2_667 . ?
O14 Co4 N6 91.06(8) 2_667 . ?
O20 Co4 N6 85.00(8) . . ?
C13 O1 Co1 122.51(16) . 2_677 ?
C13 O2 Co2 122.49(16) . 2_677 ?
C20 O3 Co3 86.25(15) . . ?
C20 O4 Co3 89.75(15) . . ?
C28 O5 Co1 92.65(15) . 1_554 ?
C28 O6 Co1 87.45(14) . 1_554 ?
Co1 O7 Co2 116.95(8) . . ?
Co1 O7 Co2 115.69(8) . 2_678 ?
Co1 O7 H7 117.2(17) . . ?
Co2 O7 Co2 96.69(7) . 2_678 ?
Co2 O7 H7 99.1(19) 2_678 . ?
Co2 O7 H7 108.1(18) . . ?
C21 O8 Co3 117.62(16) . 2_667 ?
C21 O9 Co4 129.21(16) . . ?
Co3 O10 Co4 121.46(8) . . ?
Co3 O10 Co4 101.88(8) . 2_667 ?
Co3 O10 H10 116.5(19) . . ?
Co4 O10 Co4 99.68(7) . 2_667 ?
Co4 O10 H10 105(2) 2_667 . ?
Co4 O10 H10 109(2) . . ?
C36 O11 Co2 137.3(2) . . ?
C29 O13 Co3 119.24(16) . . ?
C29 O14 Co4 135.83(17) . 2_667 ?
Co2 O19 H19A 112.4 . . ?
Co2 O19 H19B 111.5 . . ?
H19A O19 H19B 106.8 . . ?
Co4 O20 H20A 113.1 . . ?
Co4 O20 H20B 113.1 . . ?
H20A O20 H20B 105.5 . . ?
Co1 O21 H21A 111.1 . . ?
Co1 O21 H21B 110.6 . . ?
H21A O21 H21B 107.8 . . ?
N2 N1 Co1 120.44(15) . 1_644 ?
C1 N1 Co1 130.54(19) . 1_644 ?
C1 N1 N2 107.3(2) . . ?
N1 N2 Co2 119.54(16) . 2_767 ?
C2 N2 Co2 133.16(18) . 2_767 ?
C2 N2 N1 107.0(2) . . ?
C1 N3 C2 105.3(2) . . ?
C1 N3 C3 127.1(2) . . ?
C2 N3 C3 127.7(3) . . ?
C11 N4 C10 127.0(2) . . ?
C12 N4 C10 127.3(2) . . ?
C12 N4 C11 105.4(2) . . ?
N6 N5 Co3 120.27(15) . . ?
C11 N5 Co3 131.41(18) . . ?
C11 N5 N6 107.3(2) . . ?
N5 N6 Co4 118.68(15) . . ?
C12 N6 Co4 133.77(19) . . ?
C12 N6 N5 106.9(2) . . ?
O15 N7 O16A 128.6(14) . . ?
O15 N7 C32 118.5(2) . . ?
O16 N7 O15 119.9(5) . . ?
O16 N7 C32 121.2(5) . . ?
O16A N7 C32 110.3(12) . . ?
O22 N8 O23 119.6(5) . . ?
O22 N8 O23A 118.9(4) . . ?
O22 N8 C18 120.0(3) . . ?
O23 N8 C18 114.9(4) . . ?
O23A N8 C18 115.0(4) . . ?
O17 N9 C26 117.3(5) . . ?
O17A N9 O18A 127.5(15) . . ?
O17A N9 C26 118.3(13) . . ?
O18 N9 O17 123.6(7) . . ?
O18 N9 C26 119.0(6) . . ?
O18A N9 C26 113.9(9) . . ?
O18B N9 C26 113.5(14) . . ?
N1 C1 N3 110.1(2) . . ?
N1 C1 H1 125.0 . . ?
N3 C1 H1 125.0 . . ?
N2 C2 N3 110.4(2) . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N3 C3 C4 111.7(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 C9 118.6(3) . . ?
C9 C4 C3 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C10 120.3(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C10 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
N4 C10 C7 110.9(2) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
N4 C11 H11 125.0 . . ?
N5 C11 N4 110.1(2) . . ?
N5 C11 H11 125.0 . . ?
N4 C12 H12 124.8 . . ?
N6 C12 N4 110.3(2) . . ?
N6 C12 H12 124.8 . . ?
O1 C13 C14 115.6(2) . . ?
O2 C13 O1 126.1(2) . . ?
O2 C13 C14 118.3(2) . . ?
C15 C14 C13 120.3(2) . . ?
C19 C14 C13 120.6(2) . . ?
C19 C14 C15 119.1(2) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C20 120.1(2) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 C20 119.6(2) . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.1(3) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 N8 118.6(3) . . ?
C19 C18 N8 118.4(3) . . ?
C19 C18 C17 122.9(3) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 119.0(2) . . ?
C18 C19 H19 120.5 . . ?
O3 C20 Co3 63.53(13) . . ?
O3 C20 C16 119.2(2) . . ?
O4 C20 Co3 60.12(13) . . ?
O4 C20 O3 121.6(2) . . ?
O4 C20 C16 119.2(2) . . ?
C16 C20 Co3 162.37(19) . . ?
O8 C21 C22 116.5(2) . . ?
O9 C21 O8 125.3(2) . . ?
O9 C21 C22 118.1(2) . . ?
C23 C22 C21 120.8(2) . . ?
C27 C22 C21 120.1(2) . . ?
C27 C22 C23 119.1(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C28 120.2(2) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 C28 119.8(2) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 N9 119.0(3) . . ?
C27 C26 N9 118.0(2) . . ?
C27 C26 C25 122.9(2) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 C22 119.2(2) . . ?
C26 C27 H27 120.4 . . ?
O5 C28 C24 117.6(2) . . ?
O6 C28 O5 120.9(2) . . ?
O6 C28 C24 121.4(2) . . ?
O13 C29 O14 126.8(2) . . ?
O13 C29 C30 117.9(2) . . ?
O14 C29 C30 115.4(2) . . ?
C31 C30 C29 121.0(2) . . ?
C35 C30 C29 119.3(2) . . ?
C35 C30 C31 119.7(2) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.4(2) . . ?
C32 C31 H31 120.8 . . ?
C31 C32 N7 117.9(2) . . ?
C31 C32 C33 122.7(2) . . ?
C33 C32 N7 119.4(2) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.5(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C36 121.1(2) . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 C36 119.8(2) . . ?
C30 C35 C34 121.5(2) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
O11 C36 C34 117.7(2) . . ?
O12 C36 O11 125.6(3) . . ?
O12 C36 C34 116.6(3) . . ?

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
O19 H19A O5 0.91 1.91 2.717(3) 147.2 2_677
O20 H20B O17 0.93 2.11 2.921(8) 145.8 1_655
O20 H20B O17A 0.93 2.57 3.32(2) 137.6 1_655
O21 H21B O12 0.89 1.77 2.628(3) 161.4 .
C1 H1 O1 0.94 2.57 3.373(3) 144.0 1_545
C1 H1 O6 0.94 2.64 3.243(3) 122.3 2_666
C3 H3A O6 0.98 2.61 3.391(4) 136.4 2_666
C11 H11 O4 0.94 2.39 3.006(3) 123.0 2_767
C11 H11 O8 0.94 2.53 3.416(3) 157.0 1_655

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 C13 O2 -2.9(3) 2_677 . . . ?
Co1 O1 C13 C14 177.93(15) 2_677 . . . ?
Co1 O5 C28 O6 -5.2(3) 1_554 . . . ?
Co1 O5 C28 C24 172.9(2) 1_554 . . . ?
Co1 O6 C28 O5 4.9(2) 1_554 . . . ?
Co1 O6 C28 C24 -173.1(2) 1_554 . . . ?
Co1 N1 N2 Co2 -6.9(2) 1_644 . . 2_767 ?
Co1 N1 N2 C2 167.35(17) 1_644 . . . ?
Co1 N1 C1 N3 -165.36(17) 1_644 . . . ?
Co2 O2 C13 O1 -57.8(3) 2_677 . . . ?
Co2 O2 C13 C14 121.4(2) 2_677 . . . ?
Co2 O11 C36 O12 49.5(5) . . . . ?
Co2 O11 C36 C34 -127.5(2) . . . . ?
Co2 N2 C2 N3 172.44(17) 2_767 . . . ?
Co3 O3 C20 O4 16.4(3) . . . . ?
Co3 O3 C20 C16 -160.3(2) . . . . ?
Co3 O4 C20 O3 -17.0(3) . . . . ?
Co3 O4 C20 C16 159.7(2) . . . . ?
Co3 O8 C21 O9 13.2(3) 2_667 . . . ?
Co3 O8 C21 C22 -167.95(16) 2_667 . . . ?
Co3 O13 C29 O14 -12.8(4) . . . . ?
Co3 O13 C29 C30 167.81(17) . . . . ?
Co3 N5 N6 Co4 18.1(2) . . . . ?
Co3 N5 N6 C12 -170.08(17) . . . . ?
Co3 N5 C11 N4 167.94(17) . . . . ?
Co4 O9 C21 O8 37.7(4) . . . . ?
Co4 O9 C21 C22 -141.13(19) . . . . ?
Co4 O14 C29 O13 -18.9(4) 2_667 . . . ?
Co4 O14 C29 C30 160.48(18) 2_667 . . . ?
Co4 N6 C12 N4 170.88(17) . . . . ?
O1 C13 C14 C15 170.4(2) . . . . ?
O1 C13 C14 C19 -6.4(3) . . . . ?
O2 C13 C14 C15 -8.8(4) . . . . ?
O2 C13 C14 C19 174.3(2) . . . . ?
O8 C21 C22 C23 174.4(2) . . . . ?
O8 C21 C22 C27 -6.6(4) . . . . ?
O9 C21 C22 C23 -6.7(4) . . . . ?
O9 C21 C22 C27 172.3(2) . . . . ?
O13 C29 C30 C31 12.3(4) . . . . ?
O13 C29 C30 C35 -169.9(2) . . . . ?
O14 C29 C30 C31 -167.2(2) . . . . ?
O14 C29 C30 C35 10.7(4) . . . . ?
O15 N7 C32 C31 160.6(3) . . . . ?
O15 N7 C32 C33 -18.3(4) . . . . ?
O16 N7 C32 C31 -11.5(6) . . . . ?
O16 N7 C32 C33 169.6(5) . . . . ?
O16A N7 C32 C31 -36.2(13) . . . . ?
O16A N7 C32 C33 144.8(13) . . . . ?
O17 N9 C26 C25 -176.8(4) . . . . ?
O17 N9 C26 C27 2.6(6) . . . . ?
O17A N9 C26 C25 152.8(10) . . . . ?
O17A N9 C26 C27 -27.8(11) . . . . ?
O18 N9 C26 C25 0.0(7) . . . . ?
O18 N9 C26 C27 179.4(6) . . . . ?
O18A N9 C26 C25 -33.6(8) . . . . ?
O18A N9 C26 C27 145.8(8) . . . . ?
O18B N9 C26 C25 28.9(13) . . . . ?
O18B N9 C26 C27 -151.7(12) . . . . ?
O22 N8 C18 C17 175.2(4) . . . . ?
O22 N8 C18 C19 -7.8(6) . . . . ?
O23 N8 C18 C17 21.4(8) . . . . ?
O23 N8 C18 C19 -161.6(7) . . . . ?
O23A N8 C18 C17 -32.4(7) . . . . ?
O23A N8 C18 C19 144.6(5) . . . . ?
N1 N2 C2 N3 -0.7(3) . . . . ?
N2 N1 C1 N3 -0.7(3) . . . . ?
N3 C3 C4 C5 87.2(3) . . . . ?
N3 C3 C4 C9 -92.5(3) . . . . ?
N5 N6 C12 N4 0.9(3) . . . . ?
N6 N5 C11 N4 -0.1(3) . . . . ?
N7 C32 C33 C34 177.7(2) . . . . ?
N8 C18 C19 C14 -178.7(3) . . . . ?
N9 C26 C27 C22 -179.1(3) . . . . ?
C1 N1 N2 Co2 -173.36(16) . . . 2_767 ?
C1 N1 N2 C2 0.9(3) . . . . ?
C1 N3 C2 N2 0.2(3) . . . . ?
C1 N3 C3 C4 111.2(3) . . . . ?
C2 N3 C1 N1 0.3(3) . . . . ?
C2 N3 C3 C4 -68.7(4) . . . . ?
C3 N3 C1 N1 -179.6(2) . . . . ?
C3 N3 C2 N2 -179.9(2) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C3 C4 C9 C8 179.2(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C4 C9 C8 -0.5(4) . . . . ?
C5 C6 C7 C8 -0.7(4) . . . . ?
C5 C6 C7 C10 -177.3(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C10 N4 93.0(3) . . . . ?
C7 C8 C9 C4 0.1(5) . . . . ?
C8 C7 C10 N4 -83.6(3) . . . . ?
C9 C4 C5 C6 0.3(4) . . . . ?
C10 N4 C11 N5 174.5(2) . . . . ?
C10 N4 C12 N6 -174.8(2) . . . . ?
C10 C7 C8 C9 177.0(3) . . . . ?
C11 N4 C10 C7 -93.4(3) . . . . ?
C11 N4 C12 N6 -0.9(3) . . . . ?
C11 N5 N6 Co4 -172.29(16) . . . . ?
C11 N5 N6 C12 -0.5(3) . . . . ?
C12 N4 C10 C7 79.3(3) . . . . ?
C12 N4 C11 N5 0.6(3) . . . . ?
C13 C14 C15 C16 -176.9(2) . . . . ?
C13 C14 C19 C18 178.1(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C16 C20 175.2(2) . . . . ?
C15 C14 C19 C18 1.1(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C15 C16 C20 Co3 -94.9(7) . . . . ?
C15 C16 C20 O3 -0.9(4) . . . . ?
C15 C16 C20 O4 -177.6(2) . . . . ?
C16 C17 C18 N8 178.1(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C16 C20 Co3 80.8(7) . . . . ?
C17 C16 C20 O3 174.9(3) . . . . ?
C17 C16 C20 O4 -1.9(4) . . . . ?
C17 C18 C19 C14 -1.8(5) . . . . ?
C19 C14 C15 C16 0.0(4) . . . . ?
C20 C16 C17 C18 -175.8(3) . . . . ?
C21 C22 C23 C24 -179.9(2) . . . . ?
C21 C22 C27 C26 -180.0(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C22 C23 C24 C28 -177.7(2) . . . . ?
C23 C22 C27 C26 -1.0(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C23 C24 C28 O5 13.0(4) . . . . ?
C23 C24 C28 O6 -168.9(2) . . . . ?
C24 C25 C26 N9 179.7(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C24 C28 O5 -164.1(2) . . . . ?
C25 C24 C28 O6 14.0(4) . . . . ?
C25 C26 C27 C22 0.3(5) . . . . ?
C27 C22 C23 C24 1.1(4) . . . . ?
C28 C24 C25 C26 177.0(2) . . . . ?
C29 C30 C31 C32 174.7(2) . . . . ?
C29 C30 C35 C34 -177.5(2) . . . . ?
C30 C31 C32 N7 -175.3(2) . . . . ?
C30 C31 C32 C33 3.6(4) . . . . ?
C31 C30 C35 C34 0.4(4) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C32 C33 C34 C36 176.8(3) . . . . ?
C33 C34 C35 C30 2.0(4) . . . . ?
C33 C34 C36 O11 2.2(4) . . . . ?
C33 C34 C36 O12 -175.1(3) . . . . ?
C35 C30 C31 C32 -3.1(4) . . . . ?
C35 C34 C36 O11 -179.3(3) . . . . ?
C35 C34 C36 O12 3.4(4) . . . . ?
C36 C34 C35 C30 -176.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1483797'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H48 Co8 N12 O32)'
_chemical_formula_sum            'C30 H24 Co4 N6 O16'
_chemical_formula_weight         960.27
_chemical_melting_point          ?
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1845(4)
_cell_length_b                   20.8747(8)
_cell_length_c                   10.7070(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.876(5)
_cell_angle_gamma                90
_cell_volume                     2227.56(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3279
_cell_measurement_temperature    223.01(10)
_cell_measurement_theta_max      28.4120
_cell_measurement_theta_min      3.5220
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.599
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      223.01(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514   19.0000  150.0000 116

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   88.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       13.6514   57.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00  -13.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -37.0000 -150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0091647000
_diffrn_orient_matrix_UB_12      0.0078026000
_diffrn_orient_matrix_UB_13      -0.0621156000
_diffrn_orient_matrix_UB_21      -0.0669523000
_diffrn_orient_matrix_UB_22      0.0114327000
_diffrn_orient_matrix_UB_23      -0.0160906000
_diffrn_orient_matrix_UB_31      0.0223681000
_diffrn_orient_matrix_UB_32      0.0310225000
_diffrn_orient_matrix_UB_33      0.0215768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3519
_reflns_number_total             4668
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    ?
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H7-O7
 0.9 with sigma of 0.02
 H8A-O8
 0.9 with sigma of 0.02
 H8B-O8
 0.9 with sigma of 0.02
 H8A-H8B
 1.4 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co1 Co -0.08538(3) 0.44935(2) 0.55978(4) 0.01705(11) Uani 1 1 d . . . . .
Co2 Co 0.07706(3) 0.38594(2) 0.36418(4) 0.01811(12) Uani 1 1 d . . . . .
O1 O -0.05291(17) 0.35448(9) 0.6131(2) 0.0250(5) Uani 1 1 d . . . . .
O2 O 0.10913(17) 0.31866(9) 0.5149(2) 0.0258(5) Uani 1 1 d . . . . .
O3 O -0.31655(17) 0.16720(10) 0.7483(2) 0.0281(5) Uani 1 1 d . . . . .
O4 O -0.19461(18) 0.09967(10) 0.8776(2) 0.0347(6) Uani 1 1 d . . . . .
O5 O 0.29205(17) 0.07902(9) 0.8823(2) 0.0248(5) Uani 1 1 d . . . . .
O6 O 0.39639(16) 0.15909(9) 0.8050(2) 0.0261(5) Uani 1 1 d . . . . .
O7 O 0.09379(16) 0.45603(8) 0.49290(19) 0.0160(4) Uani 1 1 d D . . . .
H7 H 0.161(2) 0.4538(13) 0.558(2) 0.019 Uiso 1 1 d DR . . . .
O8 O -0.26765(19) 0.45750(12) 0.6282(2) 0.0362(6) Uani 1 1 d D . . . .
H8A H -0.327(3) 0.4240(10) 0.622(3) 0.043 Uiso 1 1 d DR . . . .
H8B H -0.315(3) 0.4918(9) 0.615(4) 0.043 Uiso 1 1 d DR . . . .
N1 N 0.0106(2) 0.48016(11) 0.7454(2) 0.0227(6) Uani 1 1 d . . . . .
N2 N -0.0012(2) 0.54360(11) 0.7797(2) 0.0215(5) Uani 1 1 d . . . . .
N3 N 0.1339(2) 0.49484(13) 0.9355(3) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.3742(3) 0.49194(18) 1.0290(3) 0.0349(8) Uani 1 1 d . . . . .
C2 C 0.4269(3) 0.55221(19) 1.0237(4) 0.0428(9) Uani 1 1 d . . . . .
H2 H 0.3773 0.5881 1.0400 0.051 Uiso 1 1 calc R . . . .
C3 C 0.4481(3) 0.43930(18) 1.0054(4) 0.0435(10) Uani 1 1 d . . . . .
H3 H 0.4134 0.3978 1.0091 0.052 Uiso 1 1 calc R . . . .
C4 C 0.2349(3) 0.4834(2) 1.0539(3) 0.0416(9) Uani 1 1 d . . . . .
H4A H 0.2248 0.4399 1.0847 0.050 Uiso 1 1 calc R . . . .
H4B H 0.2207 0.5136 1.1200 0.050 Uiso 1 1 calc R . . . .
C5 C 0.0915(3) 0.45251(15) 0.8404(3) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.1168 0.4092 0.8423 0.035 Uiso 1 1 calc R . . . .
C6 C 0.0744(3) 0.55083(15) 0.8936(3) 0.0272(7) Uani 1 1 d . . . . .
H6 H 0.0857 0.5895 0.9395 0.033 Uiso 1 1 calc R . . . .
C7 C 0.0326(2) 0.25089(13) 0.6611(3) 0.0192(6) Uani 1 1 d . . . . .
C8 C -0.0835(2) 0.22638(13) 0.6931(3) 0.0209(6) Uani 1 1 d . . . . .
H8 H -0.1654 0.2482 0.6677 0.025 Uiso 1 1 calc R . . . .
C9 C -0.0785(2) 0.17001(13) 0.7623(3) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.0427(2) 0.13911(13) 0.8031(3) 0.0209(6) Uani 1 1 d . . . . .
H10 H 0.0463 0.1017 0.8526 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1602(2) 0.16287(13) 0.7718(3) 0.0202(6) Uani 1 1 d . . . . .
C12 C 0.1533(2) 0.21792(13) 0.6986(3) 0.0214(7) Uani 1 1 d . . . . .
H12 H 0.2309 0.2332 0.6738 0.026 Uiso 1 1 calc R . . . .
C13 C 0.0295(2) 0.31279(13) 0.5896(3) 0.0212(7) Uani 1 1 d . . . . .
C14 C -0.2036(3) 0.14396(13) 0.7982(3) 0.0214(7) Uani 1 1 d . . . . .
C15 C 0.2922(2) 0.13113(13) 0.8233(3) 0.0208(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0685(19) . ?
Co1 O5 2.1312(19) 4_565 ?
Co1 O7 2.0511(18) 3_566 ?
Co1 O7 2.0975(18) . ?
Co1 O8 2.138(2) . ?
Co1 N1 2.126(3) . ?
Co2 O2 2.113(2) . ?
Co2 O3 2.121(2) 4_665 ?
Co2 O4 2.3196(19) 4_665 ?
Co2 O6 2.0472(17) 4_565 ?
Co2 O7 1.9931(19) . ?
Co2 N2 2.155(2) 3_566 ?
O1 C13 1.270(3) . ?
O2 C13 1.257(3) . ?
O3 Co2 2.121(2) 4_566 ?
O3 C14 1.261(3) . ?
O4 Co2 2.3196(19) 4_566 ?
O4 C14 1.247(4) . ?
O5 Co1 2.1312(19) 4_666 ?
O5 C15 1.259(3) . ?
O6 Co2 2.0472(17) 4_666 ?
O6 C15 1.261(3) . ?
O7 Co1 2.0511(18) 3_566 ?
O7 H7 0.867(17) . ?
O8 H8A 0.921(17) . ?
O8 H8B 0.858(17) . ?
N1 N2 1.386(3) . ?
N1 C5 1.304(4) . ?
N2 Co2 2.155(2) 3_566 ?
N2 C6 1.310(4) . ?
N3 C4 1.478(4) . ?
N3 C5 1.350(4) . ?
N3 C6 1.350(4) . ?
C1 C2 1.374(5) . ?
C1 C3 1.385(5) . ?
C1 C4 1.507(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.383(5) 3_667 ?
C3 C2 1.383(5) 3_667 ?
C3 H3 0.9400 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.394(4) . ?
C7 C12 1.394(4) . ?
C7 C13 1.499(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.386(4) . ?
C9 C10 1.382(4) . ?
C9 C14 1.506(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.398(4) . ?
C11 C12 1.385(4) . ?
C11 C15 1.499(4) . ?
C12 H12 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 90.63(8) . 4_565 ?
O1 Co1 O7 93.26(7) . . ?
O1 Co1 O8 94.73(8) . . ?
O1 Co1 N1 90.86(9) . . ?
O5 Co1 O8 86.38(8) 4_565 . ?
O7 Co1 O1 173.23(7) 3_566 . ?
O7 Co1 O5 92.22(8) 3_566 4_565 ?
O7 Co1 O5 96.04(8) . 4_565 ?
O7 Co1 O7 80.34(7) 3_566 . ?
O7 Co1 O8 91.58(8) 3_566 . ?
O7 Co1 O8 171.62(8) . . ?
O7 Co1 N1 91.96(8) . . ?
O7 Co1 N1 87.19(8) 3_566 . ?
N1 Co1 O5 171.76(8) . 4_565 ?
N1 Co1 O8 85.41(9) . . ?
O2 Co2 O3 94.70(8) . 4_665 ?
O2 Co2 O4 92.48(8) . 4_665 ?
O2 Co2 N2 167.38(8) . 3_566 ?
O3 Co2 O4 58.52(7) 4_665 4_665 ?
O3 Co2 N2 95.15(9) 4_665 3_566 ?
O6 Co2 O2 85.35(8) 4_565 . ?
O6 Co2 O3 96.53(8) 4_565 4_665 ?
O6 Co2 O4 154.75(8) 4_565 4_665 ?
O6 Co2 N2 85.70(8) 4_565 3_566 ?
O7 Co2 O2 88.97(8) . . ?
O7 Co2 O3 143.84(7) . 4_665 ?
O7 Co2 O4 85.42(7) . 4_665 ?
O7 Co2 O6 119.63(8) . 4_565 ?
O7 Co2 N2 87.73(8) . 3_566 ?
N2 Co2 O4 99.40(8) 3_566 4_665 ?
C13 O1 Co1 132.55(18) . . ?
C13 O2 Co2 122.17(17) . . ?
C14 O3 Co2 94.70(17) . 4_566 ?
C14 O4 Co2 85.97(16) . 4_566 ?
C15 O5 Co1 128.82(18) . 4_666 ?
C15 O6 Co2 118.09(17) . 4_666 ?
Co1 O7 Co1 99.66(7) 3_566 . ?
Co1 O7 H7 108.7(19) . . ?
Co1 O7 H7 104.6(18) 3_566 . ?
Co2 O7 Co1 121.60(10) . 3_566 ?
Co2 O7 Co1 103.34(8) . . ?
Co2 O7 H7 117.0(19) . . ?
Co1 O8 H8A 121(2) . . ?
Co1 O8 H8B 121(2) . . ?
H8A O8 H8B 106(2) . . ?
N2 N1 Co1 119.23(17) . . ?
C5 N1 Co1 133.6(2) . . ?
C5 N1 N2 107.0(2) . . ?
N1 N2 Co2 120.05(18) . 3_566 ?
C6 N2 Co2 130.0(2) . 3_566 ?
C6 N2 N1 106.9(2) . . ?
C5 N3 C4 126.8(3) . . ?
C5 N3 C6 105.3(3) . . ?
C6 N3 C4 127.6(3) . . ?
C2 C1 C3 119.2(3) . . ?
C2 C1 C4 120.4(3) . . ?
C3 C1 C4 120.4(3) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(3) . 3_667 ?
C3 C2 H2 119.6 3_667 . ?
C1 C3 H3 120.0 . . ?
C2 C3 C1 120.0(3) 3_667 . ?
C2 C3 H3 120.0 3_667 . ?
N3 C4 C1 110.1(3) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C1 C4 H4A 109.6 . . ?
C1 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N1 C5 N3 110.5(3) . . ?
N1 C5 H5 124.7 . . ?
N3 C5 H5 124.7 . . ?
N2 C6 N3 110.3(3) . . ?
N2 C6 H6 124.8 . . ?
N3 C6 H6 124.8 . . ?
C8 C7 C13 120.8(2) . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 C13 119.8(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C14 120.2(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 C14 119.9(2) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C15 120.1(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C15 120.8(2) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
O1 C13 C7 115.8(2) . . ?
O2 C13 O1 126.8(3) . . ?
O2 C13 C7 117.4(2) . . ?
O3 C14 C9 119.9(3) . . ?
O4 C14 O3 120.5(2) . . ?
O4 C14 C9 119.7(2) . . ?
O5 C15 O6 124.5(2) . . ?
O5 C15 C11 118.2(2) . . ?
O6 C15 C11 117.3(2) . . ?

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
O7 H7 O5 0.867(17) 2.71(3) 3.015(3) 102(2) 2_556
O8 H8B O4 0.858(17) 2.254(19) 2.992(3) 144(3) 2_456

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 C13 O2 -6.5(4) . . . . ?
Co1 O1 C13 C7 172.31(18) . . . . ?
Co1 O5 C15 O6 46.1(4) 4_666 . . . ?
Co1 O5 C15 C11 -133.3(2) 4_666 . . . ?
Co1 N1 N2 Co2 -13.5(2) . . . 3_566 ?
Co1 N1 N2 C6 -175.39(18) . . . . ?
Co1 N1 C5 N3 174.85(19) . . . . ?
Co2 O2 C13 O1 -22.2(4) . . . . ?
Co2 O2 C13 C7 158.97(18) . . . . ?
Co2 O3 C14 O4 6.3(3) 4_566 . . . ?
Co2 O3 C14 C9 -173.4(2) 4_566 . . . ?
Co2 O4 C14 O3 -5.8(3) 4_566 . . . ?
Co2 O4 C14 C9 173.9(2) 4_566 . . . ?
Co2 O6 C15 O5 4.5(4) 4_666 . . . ?
Co2 O6 C15 C11 -176.14(19) 4_666 . . . ?
Co2 N2 C6 N3 -160.10(19) 3_566 . . . ?
N1 N2 C6 N3 -0.6(3) . . . . ?
N2 N1 C5 N3 -0.2(3) . . . . ?
C2 C1 C3 C2 -0.3(6) . . . 3_667 ?
C2 C1 C4 N3 79.5(4) . . . . ?
C3 C1 C2 C3 0.3(6) . . . 3_667 ?
C3 C1 C4 N3 -97.5(4) . . . . ?
C4 N3 C5 N1 -174.4(3) . . . . ?
C4 N3 C6 N2 174.7(3) . . . . ?
C4 C1 C2 C3 -176.7(3) . . . 3_667 ?
C4 C1 C3 C2 176.7(3) . . . 3_667 ?
C5 N1 N2 Co2 162.41(19) . . . 3_566 ?
C5 N1 N2 C6 0.5(3) . . . . ?
C5 N3 C4 C1 82.7(4) . . . . ?
C5 N3 C6 N2 0.5(3) . . . . ?
C6 N3 C4 C1 -90.3(4) . . . . ?
C6 N3 C5 N1 -0.2(3) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C7 C8 C9 C14 179.3(3) . . . . ?
C8 C7 C12 C11 -2.9(4) . . . . ?
C8 C7 C13 O1 33.0(4) . . . . ?
C8 C7 C13 O2 -148.1(3) . . . . ?
C8 C9 C10 C11 -2.2(5) . . . . ?
C8 C9 C14 O3 11.7(4) . . . . ?
C8 C9 C14 O4 -168.1(3) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C10 C11 C15 176.3(3) . . . . ?
C10 C9 C14 O3 -171.2(3) . . . . ?
C10 C9 C14 O4 9.1(4) . . . . ?
C10 C11 C12 C7 2.8(5) . . . . ?
C10 C11 C15 O5 8.0(4) . . . . ?
C10 C11 C15 O6 -171.4(3) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
C12 C7 C13 O1 -145.7(3) . . . . ?
C12 C7 C13 O2 33.3(4) . . . . ?
C12 C11 C15 O5 -175.5(3) . . . . ?
C12 C11 C15 O6 5.0(4) . . . . ?
C13 C7 C8 C9 -178.2(3) . . . . ?
C13 C7 C12 C11 175.8(3) . . . . ?
C14 C9 C10 C11 -179.4(3) . . . . ?
C15 C11 C12 C7 -173.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
