# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_supramolecule
_audit_block_doi                 10.5517/cc14n6tt
_database_code_depnum_ccdc_archive 'CCDC 1062116'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_audit_creation_date             2015-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H57 Co8 N9 O42'
_chemical_formula_sum            'C75 H57 Co8 N9 O42'
_chemical_formula_weight         2227.73
_chemical_absolute_configuration .
_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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   23.945(2)
_cell_length_b                   23.945(2)
_cell_length_c                   17.1792(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8530.6(18)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.4288
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0852 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.6747.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3366
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.484
_diffrn_reflns_theta_min         2.919
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                8263
_reflns_number_total             10527
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 3351 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     810
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.081
_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)+(0.0902P)²+11.0764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained planarity
 C30, C31, C32, C33, C34, C35
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.001
Uanis(C41) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O17(0.5) O17A(0.5) O18(0.5) O18A(0.5) O21(0.5) H21A(0.5) H21B(0.5)
 O22(0.5) N5(0.5) C30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5) C33(0.5)
 H33(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5) C36A(0.5) C40(0.5) H40(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5)
6.a Rotating group:
 O19(H19A,H19B), O21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C23(H23), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33),
  C35(H35), C37(H37), C40(H40)
6.c Fitted hexagon refined as free rotating group:
 C30(C31,C32,C33,C34,C35)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_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 0.27151(6) 0.41502(6) 0.88882(7) 0.0423(3) Uani 1 1 d . U . . .
Co2 Co 0.38641(5) 0.55617(6) 0.79826(7) 0.0438(3) Uani 1 1 d . U . . .
Co3 Co 0.17430(6) 0.45241(6) 1.00279(7) 0.0468(3) Uani 1 1 d . U . . .
Co4 Co 0.17776(7) 0.31282(7) 0.74049(8) 0.0589(4) Uani 1 1 d . U . . .
O1 O 0.3027(3) 0.5152(3) 0.8849(3) 0.0454(11) Uani 1 1 d . U . . .
O2 O 0.2304(3) 0.5367(3) 0.9396(4) 0.0492(13) Uani 1 1 d . U . . .
O3 O 0.4494(3) 0.6306(3) 0.7231(4) 0.0535(13) Uani 1 1 d . U . . .
O4 O 0.4722(3) 0.7260(3) 0.6739(4) 0.0573(15) Uani 1 1 d . U . . .
O5 O 0.1766(3) 0.3953(3) 0.9002(3) 0.0485(12) Uani 1 1 d . U . . .
O6 O 0.1169(3) 0.3415(3) 0.7952(4) 0.0561(13) Uani 1 1 d . U . . .
O7 O 0.1332(3) 0.4994(3) 1.0641(4) 0.0532(13) Uani 1 1 d . U . . .
O8 O 0.0441(3) 0.5071(4) 1.0710(4) 0.0619(18) Uani 1 1 d . U . . .
O9 O 0.2589(3) 0.4121(3) 0.7667(3) 0.0496(12) Uani 1 1 d . U . . .
O10 O 0.3142(3) 0.5107(3) 0.7128(4) 0.0534(13) Uani 1 1 d . U . . .
O11 O 0.1011(4) 0.2486(4) 0.6655(4) 0.0729(17) Uani 1 1 d . U . . .
O12 O 0.0636(7) 0.2370(6) 0.5476(6) 0.146(5) Uani 1 1 d . U . . .
O13 O 0.2782(3) 0.4099(3) 1.0060(3) 0.0466(12) Uani 1 1 d . U . . .
O14 O 0.2502(3) 0.4727(4) 1.0702(4) 0.0582(14) Uani 1 1 d . U . . .
O15 O 0.4412(3) 0.3665(3) 1.1185(4) 0.0503(14) Uani 1 1 d . U . . .
O16 O 0.4923(3) 0.4163(3) 1.2274(4) 0.0505(14) Uani 1 1 d . U . . .
O17 O 0.3197(11) 0.2419(12) 1.1250(15) 0.057(4) Uani 0.5 1 d . U P A -1
O17A O 0.2525(12) 0.3190(11) 0.8885(14) 0.048(3) Uani 0.5 1 d . U P A -1
O18 O 0.2477(10) 0.1671(9) 1.1801(11) 0.070(5) Uani 0.5 1 d . U P A -1
O18A O 0.1453(9) 0.2469(11) 0.8329(13) 0.059(3) Uani 0.5 1 d . U P A -1
O19 O 0.1227(4) 0.3663(4) 1.0690(4) 0.0760(18) Uani 1 1 d . U . . .
H19A H 0.0831 0.3464 1.0797 0.114 Uiso 1 1 d GR . . . .
H19B H 0.1366 0.3440 1.0902 0.114 Uiso 1 1 d GR . . . .
O20 O 0.4547(3) 0.5959(3) 0.8918(3) 0.0469(12) Uani 1 1 d . U . . .
O21 O 0.2500(9) 0.2966(9) 0.6893(13) 0.074(4) Uani 0.5 1 d . U P A 2
H21A H 0.2404 0.2632 0.6553 0.111 Uiso 0.5 1 d GR . P A 2
H21B H 0.2777 0.2877 0.7172 0.111 Uiso 0.5 1 d GR . P A 2
O22 O 0.2259(9) 0.2757(10) 0.6826(13) 0.075(4) Uani 0.5 1 d . U P A 1
N1 N 0.3591(3) 0.6249(3) 0.8099(4) 0.0449(13) Uani 1 1 d . U . . .
N2 N 0.0904(3) 0.4251(4) 0.9418(4) 0.0494(14) Uani 1 1 d . U . . .
N3 N 0.1860(4) 0.3667(4) 0.6459(5) 0.0585(15) Uani 1 1 d . U . . .
N4 N 0.4801(4) 0.6100(4) 1.0200(4) 0.0546(18) Uani 1 1 d . U . . .
N5 N 0.2971(12) 0.2416(11) 0.6519(15) 0.092(6) Uani 0.5 1 d . U P A 1
C1 C 0.3104(4) 0.6154(5) 0.8561(6) 0.052(2) Uani 1 1 d . U . . .
C2 C 0.2939(5) 0.6623(5) 0.8661(7) 0.063(3) Uani 1 1 d . U . . .
H2 H 0.2617 0.6564 0.9028 0.076 Uiso 1 1 calc R . . . .
C3 C 0.3237(5) 0.7167(5) 0.8233(6) 0.062(2) Uani 1 1 d . U . . .
H3 H 0.3126 0.7494 0.8286 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3723(5) 0.7239(5) 0.7701(6) 0.058(2) Uani 1 1 d . U . . .
H4 H 0.3921 0.7601 0.7362 0.069 Uiso 1 1 calc R . . . .
C5 C 0.3899(4) 0.6781(4) 0.7686(5) 0.0449(16) Uani 1 1 d . U . . .
C6 C 0.2786(4) 0.5507(4) 0.8943(5) 0.0467(18) Uani 1 1 d . U . . .
C7 C 0.4409(4) 0.6789(5) 0.7180(6) 0.0513(19) Uani 1 1 d . U . . .
C8 C 0.0744(4) 0.3858(4) 0.8822(5) 0.0452(16) Uani 1 1 d . U . . .
C9 C 0.0152(4) 0.3640(5) 0.8459(6) 0.056(2) Uani 1 1 d . U . . .
H9 H 0.0038 0.3370 0.8014 0.067 Uiso 1 1 calc R . . . .
C10 C -0.0274(4) 0.3827(5) 0.8763(5) 0.052(2) Uani 1 1 d . U . . .
H10 H -0.0687 0.3672 0.8534 0.063 Uiso 1 1 calc R . . . .
C11 C -0.0096(4) 0.4227(5) 0.9378(5) 0.0491(18) Uani 1 1 d . U . . .
H11 H -0.0381 0.4356 0.9587 0.059 Uiso 1 1 calc R . . . .
C12 C 0.0510(4) 0.4448(5) 0.9706(5) 0.0441(16) Uani 1 1 d . U . . .
C13 C 0.1256(4) 0.3717(4) 0.8563(5) 0.0459(17) Uani 1 1 d . U . . .
C14 C 0.0784(4) 0.4877(5) 1.0407(5) 0.0463(17) Uani 1 1 d . U . . .
C15 C 0.2299(5) 0.4284(5) 0.6407(6) 0.0555(19) Uani 1 1 d . U . . .
C16 C 0.2345(6) 0.4633(6) 0.5758(6) 0.069(3) Uani 1 1 d . U . . .
H16 H 0.2650 0.5081 0.5736 0.082 Uiso 1 1 calc R . . . .
C17 C 0.1947(6) 0.4331(7) 0.5139(7) 0.077(3) Uani 1 1 d . U . . .
H17 H 0.1989 0.4570 0.4681 0.093 Uiso 1 1 calc R . . . .
C18 C 0.1489(6) 0.3688(6) 0.5171(7) 0.076(3) Uani 1 1 d . U . . .
H18 H 0.1217 0.3472 0.4740 0.091 Uiso 1 1 calc R . . . .
C19 C 0.1447(5) 0.3381(6) 0.5836(6) 0.065(2) Uani 1 1 d . U . . .
C20 C 0.2708(5) 0.4530(5) 0.7124(5) 0.0506(17) Uani 1 1 d . U . . .
C21 C 0.0983(8) 0.2679(7) 0.5996(8) 0.092(4) Uani 1 1 d . U . . .
C22 C 0.3230(4) 0.4469(4) 1.1305(5) 0.0448(17) Uani 1 1 d . U . . .
C23 C 0.3644(4) 0.4230(4) 1.1238(5) 0.0488(19) Uani 1 1 d . U . . .
H23 H 0.3653 0.4026 1.0767 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4055(4) 0.4282(4) 1.1853(5) 0.0429(17) Uani 1 1 d . U . . .
C25 C 0.4043(4) 0.4595(4) 1.2525(5) 0.0470(18) Uani 1 1 d . U . . .
H25 H 0.4329 0.4651 1.2940 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3620(5) 0.4828(5) 1.2597(5) 0.051(2) Uani 1 1 d . U . . .
H26 H 0.3604 0.5025 1.3070 0.061 Uiso 1 1 calc R . . . .
C27 C 0.3224(5) 0.4777(5) 1.1991(6) 0.053(2) Uani 1 1 d . U . . .
H27 H 0.2946 0.4952 1.2038 0.064 Uiso 1 1 calc R . . . .
C28 C 0.2800(4) 0.4421(4) 1.0636(5) 0.0474(18) Uani 1 1 d . U . . .
C29 C 0.4503(4) 0.4018(4) 1.1758(5) 0.0464(18) Uani 1 1 d . U . . .
C30 C 0.1795(8) 0.2230(10) 0.9478(10) 0.082(7) Uani 0.5 1 d . U P A -1
C31 C 0.1153(7) 0.1816(12) 0.9674(11) 0.145(13) Uani 0.5 1 d G U P A -1
H31 H 0.0822 0.1731 0.9309 0.174 Uiso 0.5 1 calc R . P A -1
C32 C 0.0997(5) 0.1526(13) 1.0403(12) 0.158(15) Uani 0.5 1 d G U P A -1
H32 H 0.0558 0.1243 1.0536 0.189 Uiso 0.5 1 calc R . P A -1
C33 C 0.1481(8) 0.1650(14) 1.0937(10) 0.140(13) Uani 0.5 1 d G U P A -1
H33 H 0.1374 0.1452 1.1435 0.168 Uiso 0.5 1 calc R . P A -1
C34 C 0.2123(7) 0.2064(13) 1.0741(12) 0.113(10) Uani 0.5 1 d G U P A -1
C35 C 0.2280(6) 0.2354(10) 1.0012(13) 0.094(8) Uani 0.5 1 d G U P A -1
H35 H 0.2718 0.2637 0.9879 0.113 Uiso 0.5 1 calc R . P A -1
C36 C 0.2655(16) 0.2096(16) 1.125(2) 0.077(11) Uani 0.5 1 d . U P A -1
C36A C 0.1910(14) 0.2670(14) 0.882(2) 0.055(4) Uani 0.5 1 d . U P A -1
C37 C 0.4418(5) 0.5911(6) 0.9620(6) 0.066(3) Uani 1 1 d . U . . .
H37 H 0.3972 0.5706 0.9744 0.079 Uiso 1 1 calc R . . . .
C38 C 0.5494(5) 0.6428(6) 1.0077(6) 0.072(3) Uani 1 1 d . U . . .
H38A H 0.5655 0.6135 1.0203 0.108 Uiso 1 1 calc GR . . . .
H38B H 0.5704 0.6809 1.0413 0.108 Uiso 1 1 calc GR . . . .
H38C H 0.5590 0.6562 0.9531 0.108 Uiso 1 1 calc GR . . . .
C39 C 0.4601(6) 0.6033(9) 1.1000(7) 0.117(6) Uani 1 1 d . U . . .
H39A H 0.4737 0.6460 1.1220 0.176 Uiso 1 1 calc GR . . . .
H39B H 0.4799 0.5827 1.1296 0.176 Uiso 1 1 calc GR . . . .
H39C H 0.4130 0.5767 1.1030 0.176 Uiso 1 1 calc GR . . . .
C40 C 0.2707(16) 0.2706(17) 0.704(2) 0.105(8) Uani 0.5 1 d . U P A 1
H40 H 0.2888 0.2853 0.7544 0.126 Uiso 0.5 1 calc R . P A 1
C41 C 0.2687(18) 0.2162(18) 0.596(2) 0.114(7) Uani 0.5 1 d . U P A 1
H41A H 0.2405 0.2334 0.5821 0.172 Uiso 0.5 1 calc GR . P A 1
H41B H 0.2425 0.1698 0.6060 0.172 Uiso 0.5 1 calc GR . P A 1
H41C H 0.2989 0.2239 0.5538 0.172 Uiso 0.5 1 calc GR . P A 1
C42 C 0.3430(15) 0.2228(15) 0.6871(17) 0.097(5) Uani 0.5 1 d . U P A 1
H42A H 0.3857 0.2612 0.6927 0.146 Uiso 0.5 1 calc GR . P A 1
H42B H 0.3460 0.1916 0.6531 0.146 Uiso 0.5 1 calc GR . P A 1
H42C H 0.3270 0.2034 0.7384 0.146 Uiso 0.5 1 calc GR . P A 1


_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 2.128(6) . ?
Co1 O5 2.086(6) . ?
Co1 O9 2.116(6) . ?
Co1 O13 2.029(6) . ?
Co1 O15 2.038(6) 6_557 ?
Co1 O17A 2.11(2) . ?
Co2 O1 2.286(6) . ?
Co2 O3 2.106(6) . ?
Co2 O10 2.109(7) . ?
Co2 O16 2.035(6) 6_557 ?
Co2 O20 2.146(6) . ?
Co2 N1 2.063(7) . ?
Co3 O2 2.085(6) . ?
Co3 O5 2.248(6) . ?
Co3 O7 2.111(6) . ?
Co3 O14 1.999(6) . ?
Co3 O19 2.128(8) . ?
Co3 N2 2.062(7) . ?
Co4 O6 2.118(7) . ?
Co4 O9 2.238(7) . ?
Co4 O11 2.138(8) . ?
Co4 O18A 2.09(2) . ?
Co4 O21 2.14(2) . ?
Co4 O22 2.03(2) . ?
Co4 N3 2.022(9) . ?
O1 C6 1.255(10) . ?
O2 C6 1.290(10) . ?
O3 C7 1.275(11) . ?
O4 C7 1.249(11) . ?
O5 C13 1.301(11) . ?
O6 C13 1.231(11) . ?
O7 C14 1.262(10) . ?
O8 C14 1.241(11) . ?
O9 C20 1.276(11) . ?
O10 C20 1.247(12) . ?
O11 C21 1.236(14) . ?
O12 C21 1.193(16) . ?
O13 C28 1.242(10) . ?
O14 C28 1.258(10) . ?
O15 Co1 2.038(6) 6_557 ?
O15 C29 1.245(10) . ?
O16 Co2 2.035(6) 6_557 ?
O16 C29 1.252(11) . ?
O17 C36 1.13(4) . ?
O17A C36A 1.38(4) . ?
O18 C36 1.30(4) . ?
O18A C36A 1.27(3) . ?
O19 H19A 0.8403 . ?
O19 H19B 0.8404 . ?
O20 C37 1.236(11) . ?
O21 H21A 0.9217 . ?
O21 H21B 0.9264 . ?
O22 C40 1.20(4) . ?
N1 C1 1.333(11) . ?
N1 C5 1.316(11) . ?
N2 C8 1.312(12) . ?
N2 C12 1.342(11) . ?
N3 C15 1.321(14) . ?
N3 C19 1.385(13) . ?
N4 C37 1.275(13) . ?
N4 C38 1.454(13) . ?
N4 C39 1.438(14) . ?
N5 C40 1.46(4) . ?
N5 C41 1.15(3) . ?
N5 C42 1.51(4) . ?
C1 C2 1.374(13) . ?
C1 C6 1.494(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.348(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.420(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(13) . ?
C5 C7 1.490(13) . ?
C8 C9 1.389(12) . ?
C8 C13 1.492(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.344(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(12) . ?
C12 C14 1.503(13) . ?
C15 C16 1.363(14) . ?
C15 C20 1.498(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.334(15) . ?
C19 C21 1.506(18) . ?
C22 C23 1.375(12) . ?
C22 C27 1.395(13) . ?
C22 C28 1.508(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(12) . ?
C24 C25 1.385(12) . ?
C24 C29 1.500(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(13) . ?
C27 H27 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C36A 1.47(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C36 1.51(3) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O5 Co1 O1 89.2(2) . . ?
O5 Co1 O9 88.0(2) . . ?
O5 Co1 O17A 97.8(8) . . ?
O9 Co1 O1 88.3(2) . . ?
O13 Co1 O1 96.1(2) . . ?
O13 Co1 O5 90.2(2) . . ?
O13 Co1 O9 175.2(3) . . ?
O13 Co1 O15 88.3(2) . 6_557 ?
O13 Co1 O17A 85.2(6) . . ?
O15 Co1 O1 86.7(2) 6_557 . ?
O15 Co1 O5 175.5(3) 6_557 . ?
O15 Co1 O9 93.9(2) 6_557 . ?
O15 Co1 O17A 86.3(7) 6_557 . ?
O17A Co1 O1 172.8(8) . . ?
O17A Co1 O9 90.7(6) . . ?
O3 Co2 O1 150.0(2) . . ?
O3 Co2 O10 93.8(3) . . ?
O3 Co2 O20 91.1(3) . . ?
O10 Co2 O1 85.1(2) . . ?
O10 Co2 O20 175.1(2) . . ?
O16 Co2 O1 112.4(2) 6_557 . ?
O16 Co2 O3 97.6(3) 6_557 . ?
O16 Co2 O10 88.1(3) 6_557 . ?
O16 Co2 O20 91.1(2) 6_557 . ?
O16 Co2 N1 172.8(3) 6_557 . ?
O20 Co2 O1 90.8(2) . . ?
N1 Co2 O1 73.7(2) . . ?
N1 Co2 O3 76.3(3) . . ?
N1 Co2 O10 88.5(3) . . ?
N1 Co2 O20 92.8(3) . . ?
O2 Co3 O5 88.9(2) . . ?
O2 Co3 O7 89.4(3) . . ?
O2 Co3 O19 176.3(3) . . ?
O7 Co3 O5 151.1(2) . . ?
O7 Co3 O19 92.9(3) . . ?
O14 Co3 O2 90.0(3) . . ?
O14 Co3 O5 107.8(2) . . ?
O14 Co3 O7 101.0(2) . . ?
O14 Co3 O19 86.7(3) . . ?
O14 Co3 N2 174.3(3) . . ?
O19 Co3 O5 90.5(3) . . ?
N2 Co3 O2 95.5(3) . . ?
N2 Co3 O5 74.1(3) . . ?
N2 Co3 O7 77.4(3) . . ?
N2 Co3 O19 87.9(3) . . ?
O6 Co4 O9 86.5(2) . . ?
O6 Co4 O11 91.0(3) . . ?
O6 Co4 O21 172.2(5) . . ?
O11 Co4 O9 149.6(3) . . ?
O11 Co4 O21 95.9(6) . . ?
O18A Co4 O6 81.5(6) . . ?
O18A Co4 O9 116.5(6) . . ?
O18A Co4 O11 93.1(6) . . ?
O21 Co4 O9 85.7(5) . . ?
O22 Co4 O6 172.8(6) . . ?
O22 Co4 O9 100.5(6) . . ?
O22 Co4 O11 82.1(6) . . ?
O22 Co4 O18A 96.8(9) . . ?
N3 Co4 O6 90.8(3) . . ?
N3 Co4 O9 74.2(3) . . ?
N3 Co4 O11 75.5(3) . . ?
N3 Co4 O18A 166.1(6) . . ?
N3 Co4 O21 87.5(7) . . ?
N3 Co4 O22 89.4(7) . . ?
Co1 O1 Co2 104.0(2) . . ?
C6 O1 Co1 137.6(6) . . ?
C6 O1 Co2 113.3(5) . . ?
C6 O2 Co3 128.7(6) . . ?
C7 O3 Co2 116.0(6) . . ?
Co1 O5 Co3 106.9(3) . . ?
C13 O5 Co1 136.4(6) . . ?
C13 O5 Co3 114.6(5) . . ?
C13 O6 Co4 128.8(6) . . ?
C14 O7 Co3 115.6(6) . . ?
Co1 O9 Co4 105.6(3) . . ?
C20 O9 Co1 136.5(6) . . ?
C20 O9 Co4 114.2(6) . . ?
C20 O10 Co2 126.2(6) . . ?
C21 O11 Co4 118.0(8) . . ?
C28 O13 Co1 137.0(6) . . ?
C28 O14 Co3 121.2(6) . . ?
C29 O15 Co1 131.3(6) . 6_557 ?
C29 O16 Co2 113.0(5) . 6_557 ?
C36A O17A Co1 122(2) . . ?
C36A O18A Co4 107.2(18) . . ?
Co3 O19 H19A 127.5 . . ?
Co3 O19 H19B 128.7 . . ?
H19A O19 H19B 103.8 . . ?
C37 O20 Co2 126.1(6) . . ?
Co4 O21 H21A 122.9 . . ?
Co4 O21 H21B 124.4 . . ?
H21A O21 H21B 91.5 . . ?
C40 O22 Co4 129(2) . . ?
C1 N1 Co2 121.4(6) . . ?
C5 N1 Co2 118.1(6) . . ?
C5 N1 C1 120.4(8) . . ?
C8 N2 Co3 120.8(6) . . ?
C8 N2 C12 122.4(8) . . ?
C12 N2 Co3 116.5(6) . . ?
C15 N3 Co4 122.5(7) . . ?
C15 N3 C19 118.2(9) . . ?
C19 N3 Co4 119.2(7) . . ?
C37 N4 C38 120.1(8) . . ?
C37 N4 C39 124.6(9) . . ?
C39 N4 C38 115.3(9) . . ?
C40 N5 C42 117(2) . . ?
C41 N5 C40 119(3) . . ?
C41 N5 C42 120(3) . . ?
N1 C1 C2 121.3(9) . . ?
N1 C1 C6 112.8(8) . . ?
C2 C1 C6 125.9(9) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(10) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(9) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.4(9) . . ?
N1 C5 C7 112.8(8) . . ?
C4 C5 C7 125.6(8) . . ?
O1 C6 O2 123.9(8) . . ?
O1 C6 C1 118.5(8) . . ?
O2 C6 C1 117.4(8) . . ?
O3 C7 C5 116.7(8) . . ?
O4 C7 O3 124.3(9) . . ?
O4 C7 C5 119.0(8) . . ?
N2 C8 C9 119.7(8) . . ?
N2 C8 C13 114.7(8) . . ?
C9 C8 C13 125.5(8) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.8(9) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(9) . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 119.9(8) . . ?
N2 C12 C14 113.0(7) . . ?
C11 C12 C14 127.0(8) . . ?
O5 C13 C8 115.4(8) . . ?
O6 C13 O5 126.6(8) . . ?
O6 C13 C8 118.0(8) . . ?
O7 C14 C12 117.3(8) . . ?
O8 C14 O7 126.1(9) . . ?
O8 C14 C12 116.5(8) . . ?
N3 C15 C16 121.0(10) . . ?
N3 C15 C20 112.4(8) . . ?
C16 C15 C20 126.6(10) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(12) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(11) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 121.6 . . ?
C19 C18 C17 116.7(12) . . ?
C19 C18 H18 121.6 . . ?
N3 C19 C21 110.9(10) . . ?
C18 C19 N3 123.4(11) . . ?
C18 C19 C21 125.6(11) . . ?
O9 C20 C15 116.7(9) . . ?
O10 C20 O9 126.1(9) . . ?
O10 C20 C15 117.2(8) . . ?
O11 C21 C19 115.9(11) . . ?
O12 C21 O11 127.2(14) . . ?
O12 C21 C19 116.9(12) . . ?
C23 C22 C27 119.4(8) . . ?
C23 C22 C28 120.7(8) . . ?
C27 C22 C28 119.8(8) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C29 119.8(8) . . ?
C25 C24 C23 118.1(8) . . ?
C25 C24 C29 122.0(8) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 119.9(8) . . ?
C26 C27 H27 120.0 . . ?
O13 C28 O14 125.5(8) . . ?
O13 C28 C22 117.7(7) . . ?
O14 C28 C22 116.8(8) . . ?
O15 C29 O16 126.2(8) . . ?
O15 C29 C24 117.0(8) . . ?
O16 C29 C24 116.8(8) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C36A 116.1(16) . . ?
C35 C30 C36A 121.0(16) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C36 120.0(17) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C36 118.8(18) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
O17 C36 O18 110(3) . . ?
O17 C36 C34 133(3) . . ?
O18 C36 C34 116(3) . . ?
O17A C36A C30 109(2) . . ?
O18A C36A O17A 136(3) . . ?
O18A C36A C30 115(2) . . ?
O20 C37 N4 128.9(10) . . ?
O20 C37 H37 115.5 . . ?
N4 C37 H37 115.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O22 C40 N5 119(3) . . ?
O22 C40 H40 120.6 . . ?
N5 C40 H40 120.6 . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C6 O2 29.3(14) . . . . ?
Co1 O1 C6 C1 -155.9(7) . . . . ?
Co1 O5 C13 O6 15.5(15) . . . . ?
Co1 O5 C13 C8 -161.7(6) . . . . ?
Co1 O9 C20 O10 27.1(14) . . . . ?
Co1 O9 C20 C15 -155.0(6) . . . . ?
Co1 O13 C28 O14 34.9(15) . . . . ?
Co1 O13 C28 C22 -143.3(7) . . . . ?
Co1 O15 C29 O16 62.4(13) 6_557 . . . ?
Co1 O15 C29 C24 -115.7(8) 6_557 . . . ?
Co1 O17A C36A O18A 59(6) . . . . ?
Co1 O17A C36A C30 -126(2) . . . . ?
Co2 O1 C6 O2 179.0(7) . . . . ?
Co2 O1 C6 C1 -6.2(10) . . . . ?
Co2 O3 C7 O4 -177.1(8) . . . . ?
Co2 O3 C7 C5 3.0(11) . . . . ?
Co2 O10 C20 O9 6.1(13) . . . . ?
Co2 O10 C20 C15 -171.8(6) . . . . ?
Co2 O16 C29 O15 8.4(12) 6_557 . . . ?
Co2 O16 C29 C24 -173.4(6) 6_557 . . . ?
Co2 O20 C37 N4 175.1(9) . . . . ?
Co2 N1 C1 C2 177.5(8) . . . . ?
Co2 N1 C1 C6 -1.8(11) . . . . ?
Co2 N1 C5 C4 176.4(7) . . . . ?
Co2 N1 C5 C7 0.5(10) . . . . ?
Co3 O2 C6 O1 -5.0(13) . . . . ?
Co3 O2 C6 C1 -179.8(6) . . . . ?
Co3 O5 C13 O6 176.4(7) . . . . ?
Co3 O5 C13 C8 -0.8(9) . . . . ?
Co3 O7 C14 O8 175.5(8) . . . . ?
Co3 O7 C14 C12 -2.8(10) . . . . ?
Co3 O14 C28 O13 19.1(14) . . . . ?
Co3 O14 C28 C22 -162.7(6) . . . . ?
Co3 N2 C8 C9 174.9(7) . . . . ?
Co3 N2 C8 C13 -8.9(10) . . . . ?
Co3 N2 C12 C11 -173.0(6) . . . . ?
Co3 N2 C12 C14 3.9(10) . . . . ?
Co4 O6 C13 O5 2.8(14) . . . . ?
Co4 O6 C13 C8 180.0(6) . . . . ?
Co4 O9 C20 O10 -178.6(7) . . . . ?
Co4 O9 C20 C15 -0.7(9) . . . . ?
Co4 O11 C21 O12 171.4(17) . . . . ?
Co4 O11 C21 C19 -7.9(18) . . . . ?
Co4 O18A C36A O17A 1(5) . . . . ?
Co4 O18A C36A C30 -174(2) . . . . ?
Co4 O22 C40 N5 179.5(19) . . . . ?
Co4 N3 C15 C16 179.5(8) . . . . ?
Co4 N3 C15 C20 -1.1(11) . . . . ?
Co4 N3 C19 C18 -175.9(9) . . . . ?
Co4 N3 C19 C21 0.4(13) . . . . ?
N1 C1 C2 C3 5.8(17) . . . . ?
N1 C1 C6 O1 5.5(13) . . . . ?
N1 C1 C6 O2 -179.3(8) . . . . ?
N1 C5 C7 O3 -2.3(12) . . . . ?
N1 C5 C7 O4 177.7(8) . . . . ?
N2 C8 C9 C10 -2.7(14) . . . . ?
N2 C8 C13 O5 6.0(11) . . . . ?
N2 C8 C13 O6 -171.5(8) . . . . ?
N2 C12 C14 O7 -0.6(12) . . . . ?
N2 C12 C14 O8 -179.1(8) . . . . ?
N3 C15 C16 C17 -2.8(17) . . . . ?
N3 C15 C20 O9 1.2(12) . . . . ?
N3 C15 C20 O10 179.3(8) . . . . ?
N3 C19 C21 O11 5.0(18) . . . . ?
N3 C19 C21 O12 -174.4(15) . . . . ?
C1 N1 C5 C4 -1.6(14) . . . . ?
C1 N1 C5 C7 -177.5(8) . . . . ?
C1 C2 C3 C4 -1.1(17) . . . . ?
C2 C1 C6 O1 -173.7(10) . . . . ?
C2 C1 C6 O2 1.4(16) . . . . ?
C2 C3 C4 C5 -4.7(16) . . . . ?
C3 C4 C5 N1 6.2(15) . . . . ?
C3 C4 C5 C7 -178.4(9) . . . . ?
C4 C5 C7 O3 -178.1(10) . . . . ?
C4 C5 C7 O4 2.0(15) . . . . ?
C5 N1 C1 C2 -4.6(15) . . . . ?
C5 N1 C1 C6 176.2(8) . . . . ?
C6 C1 C2 C3 -175.0(10) . . . . ?
C8 N2 C12 C11 1.0(13) . . . . ?
C8 N2 C12 C14 177.8(8) . . . . ?
C8 C9 C10 C11 2.2(15) . . . . ?
C9 C8 C13 O5 -178.0(9) . . . . ?
C9 C8 C13 O6 4.6(14) . . . . ?
C9 C10 C11 C12 -0.1(14) . . . . ?
C10 C11 C12 N2 -1.5(14) . . . . ?
C10 C11 C12 C14 -177.8(9) . . . . ?
C11 C12 C14 O7 176.0(9) . . . . ?
C11 C12 C14 O8 -2.5(14) . . . . ?
C12 N2 C8 C9 1.1(13) . . . . ?
C12 N2 C8 C13 177.4(8) . . . . ?
C13 C8 C9 C10 -178.5(9) . . . . ?
C15 N3 C19 C18 3.4(16) . . . . ?
C15 N3 C19 C21 179.7(10) . . . . ?
C15 C16 C17 C18 2.1(19) . . . . ?
C16 C15 C20 O9 -179.5(10) . . . . ?
C16 C15 C20 O10 -1.4(15) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 N3 -4.0(18) . . . . ?
C17 C18 C19 C21 -179.8(13) . . . . ?
C18 C19 C21 O11 -178.8(13) . . . . ?
C18 C19 C21 O12 2(2) . . . . ?
C19 N3 C15 C16 0.2(15) . . . . ?
C19 N3 C15 C20 179.6(8) . . . . ?
C20 C15 C16 C17 177.9(10) . . . . ?
C22 C23 C24 C25 -1.6(14) . . . . ?
C22 C23 C24 C29 -179.7(9) . . . . ?
C23 C22 C27 C26 -1.3(15) . . . . ?
C23 C22 C28 O13 7.8(13) . . . . ?
C23 C22 C28 O14 -170.5(9) . . . . ?
C23 C24 C25 C26 2.5(13) . . . . ?
C23 C24 C29 O15 -12.2(13) . . . . ?
C23 C24 C29 O16 169.5(8) . . . . ?
C24 C25 C26 C27 -2.9(15) . . . . ?
C25 C24 C29 O15 169.8(8) . . . . ?
C25 C24 C29 O16 -8.5(13) . . . . ?
C25 C26 C27 C22 2.3(15) . . . . ?
C27 C22 C23 C24 1.0(14) . . . . ?
C27 C22 C28 O13 -174.4(9) . . . . ?
C27 C22 C28 O14 7.3(13) . . . . ?
C28 C22 C23 C24 178.9(9) . . . . ?
C28 C22 C27 C26 -179.2(9) . . . . ?
C29 C24 C25 C26 -179.4(9) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C31 C30 C36A O17A 157(2) . . . . ?
C31 C30 C36A O18A -27(4) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C36 -168(3) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C33 C34 C36 O17 -173(4) . . . . ?
C33 C34 C36 O18 8(4) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C35 C30 C36A O17A -3(4) . . . . ?
C35 C30 C36A O18A 173(2) . . . . ?
C35 C34 C36 O17 20(6) . . . . ?
C35 C34 C36 O18 -160(3) . . . . ?
C36 C34 C35 C30 168(3) . . . . ?
C36A C30 C31 C32 -161(3) . . . . ?
C36A C30 C35 C34 160(3) . . . . ?
C38 N4 C37 O20 0.8(19) . . . . ?
C39 N4 C37 O20 178.6(14) . . . . ?
C41 N5 C40 O22 -11(5) . . . . ?
C42 N5 C40 O22 -167(3) . . . . ?

_smtbx_masks_special_details     
;
The voids contained disordered
DMF with the partial occupancy. A satisfactory disorder model for
the solvent was not found, and therefore the Olex2 Solvent Mask routine
was used to mask out disordered density. The masked electron density of
156.3 e- per unit cell could be interpreted as 4 DMF (160 e-).'
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.954 2315.6 143.4 ?
2 0.000 0.300 0.667 12.0 2.0 ?
3 0.000 0.505 0.667 25.5 2.3 ?
4 0.300 0.000 0.333 12.0 2.0 ?
5 0.495 0.495 0.000 25.5 2.3 ?
6 0.505 0.000 0.333 25.5 2.3 ?
7 0.700 0.700 0.000 12.0 2.0 ?

_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_alpha-helix
_audit_block_doi                 10.5517/cc14n6xx
_database_code_depnum_ccdc_archive 'CCDC 1062119'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_audit_creation_date             2015-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.33(C216 H156 Co25.54 N24 O129.08), 1.43(C3 H7 N O)'
_chemical_formula_sum            'C76.28 H62 Co8.51 N9.43 O44.45'
_chemical_formula_weight         2323.66
_chemical_absolute_configuration .
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   23.9077(5)
_cell_length_b                   23.9077(5)
_cell_length_c                   17.2642(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8545.8(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.45
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.158
_exptl_absorpt_correction_T_max  0.7405
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1432 before and 0.1008 after correction.
The Ratio of minimum to maximum transmission is 0.7535.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3514
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            147932
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.574
_diffrn_reflns_theta_min         3.333
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9450
_reflns_number_total             11216
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 3646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.099
_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)+(0.1512P)²+2.2425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O20-H20B
 0.84 with sigma of 0.02
 O20-H20A
 0.84 with sigma of 0.02
 O20A-H20D
 0.84 with sigma of 0.02
 O20A-H20C
 0.84 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C40) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(C39) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.001
5. Others
 Sof(Co5)=0.5*FVAR(2)
 Sof(O22)=FVAR(1)
 Sof(O23)=Sof(N5)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(O20A)=Sof(H20C)=Sof(H20D)=1-FVAR(3)
 Sof(O20)=Sof(H20A)=Sof(H20B)=FVAR(3)
6.a Riding coordinates:
 O20(H20A,H20B), O20A(H20C,H20D)
6.b Rotating group:
 O19(H19A,H19B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C23(H23), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33),
  C35(H35), C38(H38)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C)
;
_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 0.58717(6) 0.73142(6) 0.11098(8) 0.0209(3) Uani 1 1 d . U . . .
Co2 Co 0.44569(6) 0.61545(6) 0.20103(8) 0.0205(3) Uani 1 1 d . U . . .
Co3 Co 0.69003(7) 0.82862(8) 0.25836(9) 0.0342(4) Uani 1 1 d . U . . .
Co4 Co 0.54723(7) 0.82730(6) -0.00274(8) 0.0249(3) Uani 1 1 d . U . . .
Co5 Co 0.84454(18) 1.0000 0.3333 0.0442(15) Uani 0.513(10) 2 d S TU P . .
O1 O 0.4862(3) 0.6993(3) 0.1156(4) 0.0270(8) Uani 1 1 d . U . . .
O2 O 0.4643(3) 0.7710(3) 0.0611(4) 0.0309(10) Uani 1 1 d . U . . .
O3 O 0.3700(3) 0.5507(3) 0.2740(4) 0.0271(9) Uani 1 1 d . U . . .
O4 O 0.2751(3) 0.5274(3) 0.3243(4) 0.0358(14) Uani 1 1 d . U . . .
O5 O 0.5919(3) 0.7449(3) 0.2347(4) 0.0322(9) Uani 1 1 d . U . . .
O6 O 0.4918(3) 0.6883(3) 0.2861(4) 0.0296(9) Uani 1 1 d . U . . .
O7 O 0.7544(4) 0.9106(4) 0.3323(4) 0.0484(13) Uani 1 1 d . U . . .
O8 O 0.7599(6) 0.9565(8) 0.4467(7) 0.120(7) Uani 1 1 d . U . . .
O9 O 0.6054(3) 0.8266(3) 0.0989(4) 0.0283(9) Uani 1 1 d . U . . .
O10 O 0.6587(4) 0.8859(3) 0.2034(4) 0.0380(11) Uani 1 1 d . U . . .
O11 O 0.4991(4) 0.8675(3) -0.0634(4) 0.0343(12) Uani 1 1 d . U . . .
O12 O 0.4875(5) 0.9550(4) -0.0709(4) 0.0458(18) Uani 1 1 d . U . . .
O13 O 0.5598(3) 0.6356(3) 0.1188(4) 0.0263(9) Uani 1 1 d . U . . .
O14 O 0.5092(3) 0.5856(3) 0.2256(4) 0.0283(9) Uani 1 1 d . U . . .
O15 O 0.5912(3) 0.7238(3) -0.0065(3) 0.0288(10) Uani 1 1 d . U . . .
O16 O 0.5269(3) 0.7517(3) -0.0703(4) 0.0369(13) Uani 1 1 d . U . . .
O17 O 0.6824(3) 0.7556(3) 0.1143(4) 0.0331(10) Uani 1 1 d . U . . .
O18 O 0.7528(4) 0.8464(5) 0.1722(5) 0.0561(14) Uani 1 1 d . U . . .
O19 O 0.7194(5) 0.7712(5) 0.3125(6) 0.0605(15) Uani 1 1 d . U . A 1
H19A H 0.7468 0.7802 0.3470 0.091 Uiso 1 1 d GR . . A 1
H19B H 0.7041 0.7319 0.3055 0.091 Uiso 1 1 d GR . . A 1
O20 O 0.6237(14) 0.8792(11) -0.0825(16) 0.043(2) Uani 0.47(5) 1 d D U . B 1
H20A H 0.6582 0.9138 -0.0775 0.065 Uiso 0.47(5) 1 d DR . . B 1
H20B H 0.6262 0.8725 -0.1292 0.065 Uiso 0.47(5) 1 d DR . . B 1
O20A O 0.6421(12) 0.8869(8) -0.0573(17) 0.039(2) Uani 0.53(5) 1 d D U . B 2
H20C H 0.6760 0.8858 -0.0508 0.059 Uiso 0.53(5) 1 d DR . . B 2
H20D H 0.6509 0.9140 -0.0921 0.059 Uiso 0.53(5) 1 d DR . . B 2
O21 O 0.4078(3) 0.5484(3) 0.1075(4) 0.0274(10) Uani 1 1 d . U . . .
O22 O 0.9003(8) 0.9917(8) 0.4118(9) 0.047(2) Uani 0.513(10) 1 d . U . . .
N1 N 0.3768(3) 0.6423(3) 0.1893(4) 0.0254(10) Uani 1 1 d . U . . .
N2 N 0.6359(4) 0.8195(4) 0.3547(4) 0.0347(11) Uani 1 1 d . U . . .
N3 N 0.5731(4) 0.9109(3) 0.0568(4) 0.0278(10) Uani 1 1 d . U . . .
N4 N 0.3920(5) 0.5205(4) -0.0200(5) 0.0415(19) Uani 1 1 d . U . . .
C1 C 0.3859(4) 0.6902(4) 0.1410(6) 0.0292(16) Uani 1 1 d . U . . .
C2 C 0.3382(5) 0.7060(5) 0.1307(7) 0.037(2) Uani 1 1 d . U . . .
H2 H 0.3426 0.7366 0.0926 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2839(5) 0.6763(6) 0.1771(8) 0.049(3) Uani 1 1 d . U . . .
H3 H 0.2520 0.6889 0.1738 0.059 Uiso 1 1 calc R . . . .
C4 C 0.2757(5) 0.6280(5) 0.2286(7) 0.038(2) Uani 1 1 d . U . . .
H4 H 0.2383 0.6069 0.2603 0.046 Uiso 1 1 calc R . . . .
C5 C 0.3236(4) 0.6118(4) 0.2323(5) 0.0268(14) Uani 1 1 d . U . . .
C6 C 0.4510(4) 0.7236(4) 0.1014(5) 0.0235(13) Uani 1 1 d . U . . .
C7 C 0.3224(4) 0.5586(4) 0.2838(5) 0.0261(14) Uani 1 1 d . U . . .
C8 C 0.5740(5) 0.7737(5) 0.3583(5) 0.0303(15) Uani 1 1 d . U . . .
C9 C 0.5377(6) 0.7658(5) 0.4242(6) 0.041(2) Uani 1 1 d . U . . .
H9 H 0.4938 0.7325 0.4271 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5667(6) 0.8072(6) 0.4855(7) 0.050(3) Uani 1 1 d . U . . .
H10 H 0.5427 0.8025 0.5312 0.060 Uiso 1 1 calc R . . . .
C11 C 0.6286(5) 0.8541(5) 0.4810(6) 0.039(2) Uani 1 1 d . U . . .
H11 H 0.6485 0.8824 0.5236 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6638(5) 0.8613(5) 0.4133(6) 0.0348(16) Uani 1 1 d . U . . .
C13 C 0.5491(4) 0.7310(4) 0.2865(5) 0.0238(12) Uani 1 1 d . U . . .
C14 C 0.7320(6) 0.9141(6) 0.3971(7) 0.056(3) Uani 1 1 d . U . . .
C15 C 0.6129(4) 0.9281(4) 0.1164(6) 0.0305(14) Uani 1 1 d . U . . .
C16 C 0.6343(5) 0.9866(4) 0.1534(6) 0.0354(18) Uani 1 1 d . U . . .
H16 H 0.6611 0.9977 0.1979 0.042 Uiso 1 1 calc R . . . .
C17 C 0.6156(5) 1.0288(4) 0.1237(6) 0.0341(18) Uani 1 1 d . U . . .
H17 H 0.6313 1.0701 0.1465 0.041 Uiso 1 1 calc R . . . .
C18 C 0.5729(5) 1.0101(4) 0.0593(6) 0.0366(18) Uani 1 1 d . U . . .
H18 H 0.5581 1.0374 0.0391 0.044 Uiso 1 1 calc R . . . .
C19 C 0.5541(5) 0.9503(4) 0.0277(5) 0.0313(15) Uani 1 1 d . U . . .
C20 C 0.6271(4) 0.8764(4) 0.1418(5) 0.0274(13) Uani 1 1 d . U . . .
C21 C 0.5086(5) 0.9228(4) -0.0412(5) 0.0271(14) Uani 1 1 d . U . . .
C22 C 0.5972(4) 0.5721(4) 0.1853(5) 0.0249(14) Uani 1 1 d . U . . .
C23 C 0.6388(4) 0.5798(5) 0.1224(5) 0.0275(16) Uani 1 1 d . U . . .
H23 H 0.6388 0.6015 0.0764 0.033 Uiso 1 1 calc R . . . .
C24 C 0.6803(4) 0.5540(4) 0.1306(5) 0.0242(15) Uani 1 1 d . U . . .
C25 C 0.6803(4) 0.5255(5) 0.1998(5) 0.0281(16) Uani 1 1 d . U . . .
H25 H 0.7096 0.5100 0.2065 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6395(5) 0.5186(5) 0.2593(6) 0.0351(19) Uani 1 1 d . U . . .
H26 H 0.6397 0.4972 0.3056 0.042 Uiso 1 1 calc R . . . .
C27 C 0.5982(4) 0.5428(4) 0.2519(5) 0.0277(16) Uani 1 1 d . U . . .
H27 H 0.5704 0.5389 0.2935 0.033 Uiso 1 1 calc R . . . .
C28 C 0.5525(4) 0.6001(4) 0.1736(5) 0.0239(14) Uani 1 1 d . U . . .
C29 C 0.7214(4) 0.5576(5) 0.0631(6) 0.0318(18) Uani 1 1 d . U . . .
C30 C 0.7860(6) 0.8164(11) 0.0597(10) 0.099(7) Uani 1 1 d . U . . .
C31 C 0.7731(10) 0.7731(10) 0.0000 0.065(5) Uani 1 2 d S TU P . .
H31 H 0.7334 0.7334 0.0000 0.077 Uiso 1 2 calc RS T P . .
C32 C 0.8910(9) 0.8910(9) 0.0000 0.081(6) Uani 1 2 d S TU P . .
H32 H 0.9307 0.9307 0.0000 0.098 Uiso 1 2 calc RS T P . .
C33 C 0.8430(9) 0.8789(10) 0.0570(12) 0.099(6) Uani 1 1 d . U . . .
H33 H 0.8487 0.9117 0.0925 0.119 Uiso 1 1 calc R . . . .
C34 C 0.7349(5) 0.8065(7) 0.1195(7) 0.051(3) Uani 1 1 d . U . . .
C35 C 0.4145(7) 0.5642(5) 0.0365(6) 0.051(3) Uani 1 1 d . U . . .
H35 H 0.4364 0.6087 0.0232 0.061 Uiso 1 1 calc R . . . .
C36 C 0.3593(8) 0.4527(6) -0.0064(8) 0.058(3) Uani 1 1 d . U . . .
H36A H 0.3656 0.4444 0.0477 0.087 Uiso 1 1 calc GR . . . .
H36B H 0.3766 0.4325 -0.0408 0.087 Uiso 1 1 calc GR . . . .
H36C H 0.3130 0.4344 -0.0165 0.087 Uiso 1 1 calc GR . . . .
C37 C 0.3974(12) 0.5406(9) -0.1020(8) 0.107(9) Uani 1 1 d . U . . .
H37A H 0.3557 0.5341 -0.1198 0.161 Uiso 1 1 calc GR . . . .
H37B H 0.4099 0.5146 -0.1336 0.161 Uiso 1 1 calc GR . . . .
H37C H 0.4302 0.5863 -0.1067 0.161 Uiso 1 1 calc GR . . . .
O23 O 0.6171(15) 0.6734(15) 0.434(2) 0.171(15) Uani 0.71(2) 1 d . U . . .
N5 N 0.5259(13) 0.6273(12) 0.4574(13) 0.089(6) Uani 0.71(2) 1 d . U . . .
C38 C 0.5700(12) 0.6329(14) 0.4249(17) 0.086(8) Uani 0.71(2) 1 d . U . C .
H38 H 0.5645 0.6006 0.3888 0.103 Uiso 0.71(2) 1 calc R . . . .
C39 C 0.4548(10) 0.5810(10) 0.4301(13) 0.063(4) Uani 0.71(2) 1 d . U . C 2
H39A H 0.4521 0.5845 0.3739 0.095 Uiso 0.71(2) 1 calc GR . . C 2
H39B H 0.4258 0.5932 0.4557 0.095 Uiso 0.71(2) 1 calc GR . . C 2
H39C H 0.4420 0.5364 0.4438 0.095 Uiso 0.71(2) 1 calc GR . . C 2
C40 C 0.5279(14) 0.6479(13) 0.5301(15) 0.083(6) Uani 0.71(2) 1 d . U . C .
H40A H 0.5098 0.6109 0.5655 0.125 Uiso 0.71(2) 1 calc GR . . . .
H40B H 0.5026 0.6698 0.5335 0.125 Uiso 0.71(2) 1 calc GR . . . .
H40C H 0.5728 0.6781 0.5445 0.125 Uiso 0.71(2) 1 calc GR . . . .


_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 2.138(6) . ?
Co1 O5 2.154(6) . ?
Co1 O9 2.102(6) . ?
Co1 O13 2.049(6) . ?
Co1 O15 2.043(6) . ?
Co1 O17 2.050(6) . ?
Co2 O1 2.278(6) . ?
Co2 O3 2.111(6) . ?
Co2 O6 2.118(6) . ?
Co2 O14 2.020(6) . ?
Co2 O21 2.131(6) . ?
Co2 N1 2.055(7) . ?
Co3 O5 2.232(7) . ?
Co3 O7 2.197(8) . ?
Co3 O10 2.088(8) . ?
Co3 O18 2.002(8) . ?
Co3 O19 2.052(10) . ?
Co3 N2 2.051(8) . ?
Co4 O2 2.071(6) . ?
Co4 O9 2.244(6) . ?
Co4 O11 2.109(7) . ?
Co4 O16 1.997(6) . ?
Co4 O20 2.124(17) . ?
Co4 O20A 2.199(16) . ?
Co4 N3 2.050(7) . ?
Co5 O7 2.146(8) 4_675 ?
Co5 O7 2.146(8) . ?
Co5 O22 1.980(16) 4_675 ?
Co5 O22 1.980(16) . ?
O1 C6 1.261(10) . ?
O2 C6 1.228(10) . ?
O3 C7 1.256(11) . ?
O4 C7 1.216(11) . ?
O5 C13 1.274(11) . ?
O6 C13 1.233(11) . ?
O7 C14 1.261(14) . ?
O8 C14 1.236(16) . ?
O9 C20 1.271(11) . ?
O10 C20 1.256(12) . ?
O11 C21 1.284(10) . ?
O12 C21 1.223(12) . ?
O13 C28 1.223(11) . ?
O14 C28 1.279(10) . ?
O15 C29 1.248(12) 6 ?
O16 C29 1.267(11) 6 ?
O17 C34 1.240(14) . ?
O18 C34 1.230(14) . ?
O19 H19A 0.8309 . ?
O19 H19B 0.8305 . ?
O20 H20A 0.8299 . ?
O20 H20B 0.8300 . ?
O20A H20C 0.8302 . ?
O20A H20D 0.8299 . ?
O21 C35 1.270(13) . ?
N1 C1 1.344(11) . ?
N1 C5 1.332(11) . ?
N2 C8 1.331(13) . ?
N2 C12 1.343(12) . ?
N3 C15 1.320(13) . ?
N3 C19 1.331(12) . ?
N4 C35 1.330(14) . ?
N4 C36 1.425(14) . ?
N4 C37 1.479(16) . ?
C1 C2 1.381(12) . ?
C1 C6 1.512(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(13) . ?
C5 C7 1.541(12) . ?
C8 C9 1.385(13) . ?
C8 C13 1.524(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.339(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(14) . ?
C12 C14 1.507(15) . ?
C15 C16 1.381(12) . ?
C15 C20 1.504(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.422(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(12) . ?
C19 C21 1.521(14) . ?
C22 C23 1.422(12) . ?
C22 C27 1.352(12) . ?
C22 C28 1.532(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(11) . ?
C24 C25 1.375(13) . ?
C24 C29 1.501(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(12) . ?
C27 H27 0.9500 . ?
C29 O15 1.248(12) 6 ?
C29 O16 1.267(11) 6 ?
C30 C31 1.383(19) . ?
C30 C33 1.43(2) . ?
C30 C34 1.523(16) . ?
C31 C30 1.383(19) 6 ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.427(18) . ?
C32 C33 1.427(18) 6 ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O23 C38 1.07(3) . ?
N5 C38 1.14(3) . ?
N5 C39 1.57(3) . ?
N5 C40 1.34(3) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O1 Co1 O5 89.0(3) . . ?
O9 Co1 O1 88.8(2) . . ?
O9 Co1 O5 88.3(2) . . ?
O13 Co1 O1 85.7(2) . . ?
O13 Co1 O5 93.8(2) . . ?
O13 Co1 O9 174.0(3) . . ?
O13 Co1 O17 90.1(3) . . ?
O15 Co1 O1 95.7(2) . . ?
O15 Co1 O5 175.0(3) . . ?
O15 Co1 O9 90.2(3) . . ?
O15 Co1 O13 88.2(3) . . ?
O15 Co1 O17 87.6(3) . . ?
O17 Co1 O1 174.5(3) . . ?
O17 Co1 O5 87.8(3) . . ?
O17 Co1 O9 95.6(3) . . ?
O3 Co2 O1 149.7(2) . . ?
O3 Co2 O6 95.3(3) . . ?
O3 Co2 O21 90.8(2) . . ?
O6 Co2 O1 84.7(2) . . ?
O6 Co2 O21 173.9(3) . . ?
O14 Co2 O1 112.5(2) . . ?
O14 Co2 O3 97.8(2) . . ?
O14 Co2 O6 88.4(3) . . ?
O14 Co2 O21 90.3(2) . . ?
O14 Co2 N1 173.1(3) . . ?
O21 Co2 O1 90.3(2) . . ?
N1 Co2 O1 73.5(2) . . ?
N1 Co2 O3 76.2(3) . . ?
N1 Co2 O6 88.9(3) . . ?
N1 Co2 O21 93.1(3) . . ?
O7 Co3 O5 149.3(3) . . ?
O10 Co3 O5 86.8(3) . . ?
O10 Co3 O7 90.0(3) . . ?
O18 Co3 O5 113.2(3) . . ?
O18 Co3 O7 97.3(3) . . ?
O18 Co3 O10 90.0(4) . . ?
O18 Co3 O19 90.6(4) . . ?
O18 Co3 N2 172.5(3) . . ?
O19 Co3 O5 92.4(3) . . ?
O19 Co3 O7 90.6(4) . . ?
O19 Co3 O10 179.1(4) . . ?
N2 Co3 O5 74.2(3) . . ?
N2 Co3 O7 75.4(3) . . ?
N2 Co3 O10 91.4(3) . . ?
N2 Co3 O19 88.2(4) . . ?
O2 Co4 O9 88.5(3) . . ?
O2 Co4 O11 89.9(3) . . ?
O2 Co4 O20 171.8(10) . . ?
O2 Co4 O20A 172.6(10) . . ?
O11 Co4 O9 150.8(2) . . ?
O11 Co4 O20 85.3(9) . . ?
O11 Co4 O20A 96.5(8) . . ?
O16 Co4 O2 90.1(3) . . ?
O16 Co4 O9 108.7(3) . . ?
O16 Co4 O11 100.4(3) . . ?
O16 Co4 O20 84.2(7) . . ?
O16 Co4 O20A 92.4(6) . . ?
O16 Co4 N3 174.0(3) . . ?
O20 Co4 O9 98.9(10) . . ?
O20A Co4 O9 84.1(10) . . ?
N3 Co4 O2 95.2(3) . . ?
N3 Co4 O9 74.3(3) . . ?
N3 Co4 O11 76.8(3) . . ?
N3 Co4 O20 90.2(7) . . ?
N3 Co4 O20A 82.7(6) . . ?
O7 Co5 O7 119.1(6) . 4_675 ?
O22 Co5 O7 107.3(5) 4_675 4_675 ?
O22 Co5 O7 107.3(5) . . ?
O22 Co5 O7 115.9(5) 4_675 . ?
O22 Co5 O7 115.9(5) . 4_675 ?
O22 Co5 O22 87.3(10) 4_675 . ?
Co1 O1 Co2 104.3(3) . . ?
C6 O1 Co1 136.0(5) . . ?
C6 O1 Co2 116.3(5) . . ?
C6 O2 Co4 128.5(6) . . ?
C7 O3 Co2 118.6(6) . . ?
Co1 O5 Co3 105.6(3) . . ?
C13 O5 Co1 133.0(6) . . ?
C13 O5 Co3 116.9(5) . . ?
C13 O6 Co2 126.2(6) . . ?
Co5 O7 Co3 143.1(4) . . ?
C14 O7 Co3 116.3(7) . . ?
C14 O7 Co5 100.1(7) . . ?
Co1 O9 Co4 107.0(3) . . ?
C20 O9 Co1 136.2(6) . . ?
C20 O9 Co4 114.4(6) . . ?
C20 O10 Co3 130.2(6) . . ?
C21 O11 Co4 117.8(6) . . ?
C28 O13 Co1 132.9(6) . . ?
C28 O14 Co2 113.9(5) . . ?
C29 O15 Co1 136.3(6) 6 . ?
C29 O16 Co4 120.7(6) 6 . ?
C34 O17 Co1 135.7(8) . . ?
C34 O18 Co3 116.9(8) . . ?
Co3 O19 H19A 130.1 . . ?
Co3 O19 H19B 126.0 . . ?
H19A O19 H19B 103.9 . . ?
Co4 O20 H20A 130.5 . . ?
Co4 O20 H20B 129.8 . . ?
H20A O20 H20B 99.4 . . ?
Co4 O20A H20C 129.0 . . ?
Co4 O20A H20D 126.2 . . ?
H20C O20A H20D 104.6 . . ?
C35 O21 Co2 124.4(6) . . ?
C1 N1 Co2 120.9(6) . . ?
C5 N1 Co2 118.1(6) . . ?
C5 N1 C1 121.0(7) . . ?
C8 N2 Co3 120.6(6) . . ?
C8 N2 C12 120.7(8) . . ?
C12 N2 Co3 118.6(7) . . ?
C15 N3 Co4 120.9(6) . . ?
C15 N3 C19 121.5(8) . . ?
C19 N3 Co4 117.2(6) . . ?
C35 N4 C36 123.3(9) . . ?
C35 N4 C37 120.7(10) . . ?
C36 N4 C37 115.9(11) . . ?
N1 C1 C2 120.6(8) . . ?
N1 C1 C6 114.6(7) . . ?
C2 C1 C6 124.8(8) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(9) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.1(9) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.3(8) . . ?
N1 C5 C7 113.0(7) . . ?
C4 C5 C7 125.7(8) . . ?
O1 C6 C1 114.6(7) . . ?
O2 C6 O1 127.7(8) . . ?
O2 C6 C1 117.7(7) . . ?
O3 C7 C5 113.8(7) . . ?
O4 C7 O3 128.3(9) . . ?
O4 C7 C5 117.7(8) . . ?
N2 C8 C9 120.9(9) . . ?
N2 C8 C13 114.4(8) . . ?
C9 C8 C13 124.6(9) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(10) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(10) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(10) . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 119.6(10) . . ?
N2 C12 C14 114.2(9) . . ?
C11 C12 C14 126.1(9) . . ?
O5 C13 C8 113.8(8) . . ?
O6 C13 O5 128.8(8) . . ?
O6 C13 C8 117.4(8) . . ?
O7 C14 C12 115.3(9) . . ?
O8 C14 O7 126.5(11) . . ?
O8 C14 C12 118.2(11) . . ?
N3 C15 C16 121.3(9) . . ?
N3 C15 C20 113.3(7) . . ?
C16 C15 C20 125.2(9) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.3(10) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 121.7 . . ?
C19 C18 C17 116.5(9) . . ?
C19 C18 H18 121.7 . . ?
N3 C19 C18 122.2(9) . . ?
N3 C19 C21 114.5(7) . . ?
C18 C19 C21 123.3(9) . . ?
O9 C20 C15 116.5(8) . . ?
O10 C20 O9 126.1(8) . . ?
O10 C20 C15 117.4(8) . . ?
O11 C21 C19 113.4(8) . . ?
O12 C21 O11 127.4(9) . . ?
O12 C21 C19 119.2(8) . . ?
C23 C22 C28 116.1(7) . . ?
C27 C22 C23 121.5(8) . . ?
C27 C22 C28 122.4(8) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 C22 117.8(8) . . ?
C24 C23 H23 121.1 . . ?
C23 C24 C29 118.8(8) . . ?
C25 C24 C23 118.5(8) . . ?
C25 C24 C29 122.7(7) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(8) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(8) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 119.9(8) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O13 C28 O14 123.2(7) . . ?
O13 C28 C22 121.0(7) . . ?
O14 C28 C22 115.8(7) . . ?
O15 C29 O16 126.4(8) 6 6 ?
O15 C29 C24 117.5(8) 6 . ?
O16 C29 C24 116.0(8) 6 . ?
C31 C30 C33 119.7(15) . . ?
C31 C30 C34 121.8(14) . . ?
C33 C30 C34 117.1(14) . . ?
C30 C31 C30 122(2) 6 . ?
C30 C31 H31 119.1 6 . ?
C30 C31 H31 119.1 . . ?
C33 C32 H32 120.2 6 . ?
C33 C32 H32 120.2 . . ?
C33 C32 C33 120(2) . 6 ?
C30 C33 H33 120.5 . . ?
C32 C33 C30 118.9(16) . . ?
C32 C33 H33 120.5 . . ?
O17 C34 C30 116.3(10) . . ?
O18 C34 O17 127.1(10) . . ?
O18 C34 C30 116.1(11) . . ?
O21 C35 N4 122.2(9) . . ?
O21 C35 H35 118.9 . . ?
N4 C35 H35 118.9 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 N5 C39 123(2) . . ?
C38 N5 C40 124(3) . . ?
C40 N5 C39 112(2) . . ?
O23 C38 N5 122(3) . . ?
O23 C38 H38 119.0 . . ?
N5 C38 H38 119.0 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C6 O2 19.9(15) . . . . ?
Co1 O1 C6 C1 -158.4(6) . . . . ?
Co1 O5 C13 O6 25.9(14) . . . . ?
Co1 O5 C13 C8 -154.7(6) . . . . ?
Co1 O9 C20 O10 17.7(14) . . . . ?
Co1 O9 C20 C15 -161.7(6) . . . . ?
Co1 O13 C28 O14 64.8(11) . . . . ?
Co1 O13 C28 C22 -113.0(8) . . . . ?
Co1 O17 C34 O18 59(2) . . . . ?
Co1 O17 C34 C30 -129.5(14) . . . . ?
Co2 O1 C6 O2 175.4(7) . . . . ?
Co2 O1 C6 C1 -2.8(9) . . . . ?
Co2 O3 C7 O4 -178.6(8) . . . . ?
Co2 O3 C7 C5 6.4(10) . . . . ?
Co2 O6 C13 O5 6.5(13) . . . . ?
Co2 O6 C13 C8 -172.9(6) . . . . ?
Co2 O14 C28 O13 8.6(11) . . . . ?
Co2 O14 C28 C22 -173.5(5) . . . . ?
Co2 O21 C35 N4 177.5(9) . . . . ?
Co2 N1 C1 C2 177.0(8) . . . . ?
Co2 N1 C1 C6 -3.2(11) . . . . ?
Co2 N1 C5 C4 178.8(8) . . . . ?
Co2 N1 C5 C7 -1.5(10) . . . . ?
Co3 O5 C13 O6 178.4(7) . . . . ?
Co3 O5 C13 C8 -2.2(9) . . . . ?
Co3 O7 C14 O8 -179.2(17) . . . . ?
Co3 O7 C14 C12 -0.6(17) . . . . ?
Co3 O10 C20 O9 1.6(14) . . . . ?
Co3 O10 C20 C15 -178.9(6) . . . . ?
Co3 O18 C34 O17 -1(2) . . . . ?
Co3 O18 C34 C30 -172.7(13) . . . . ?
Co3 N2 C8 C9 177.7(8) . . . . ?
Co3 N2 C8 C13 -0.1(11) . . . . ?
Co3 N2 C12 C11 -177.1(8) . . . . ?
Co3 N2 C12 C14 4.5(13) . . . . ?
Co4 O2 C6 O1 2.9(14) . . . . ?
Co4 O2 C6 C1 -178.9(6) . . . . ?
Co4 O9 C20 O10 177.1(7) . . . . ?
Co4 O9 C20 C15 -2.3(9) . . . . ?
Co4 O11 C21 O12 176.6(8) . . . . ?
Co4 O11 C21 C19 -0.4(10) . . . . ?
Co4 N3 C15 C16 175.2(7) . . . . ?
Co4 N3 C15 C20 -9.2(10) . . . . ?
Co4 N3 C19 C18 -174.8(8) . . . . ?
Co4 N3 C19 C21 7.1(10) . . . . ?
Co5 O7 C14 O8 -5(2) . . . . ?
Co5 O7 C14 C12 173.5(10) . . . . ?
N1 C1 C2 C3 6.9(17) . . . . ?
N1 C1 C6 O1 3.9(12) . . . . ?
N1 C1 C6 O2 -174.6(8) . . . . ?
N1 C5 C7 O3 -3.3(11) . . . . ?
N1 C5 C7 O4 -178.9(8) . . . . ?
N2 C8 C9 C10 1.3(17) . . . . ?
N2 C8 C13 O5 1.6(12) . . . . ?
N2 C8 C13 O6 -179.0(8) . . . . ?
N2 C12 C14 O7 -2.4(18) . . . . ?
N2 C12 C14 O8 176.3(16) . . . . ?
N3 C15 C16 C17 -3.3(15) . . . . ?
N3 C15 C20 O9 7.3(12) . . . . ?
N3 C15 C20 O10 -172.2(8) . . . . ?
N3 C19 C21 O11 -4.3(12) . . . . ?
N3 C19 C21 O12 178.5(9) . . . . ?
C1 N1 C5 C4 0.4(14) . . . . ?
C1 N1 C5 C7 -179.8(8) . . . . ?
C1 C2 C3 C4 -4.9(19) . . . . ?
C2 C1 C6 O1 -176.2(10) . . . . ?
C2 C1 C6 O2 5.3(15) . . . . ?
C2 C3 C4 C5 0.8(19) . . . . ?
C3 C4 C5 N1 1.5(16) . . . . ?
C3 C4 C5 C7 -178.2(10) . . . . ?
C4 C5 C7 O3 176.5(9) . . . . ?
C4 C5 C7 O4 0.9(14) . . . . ?
C5 N1 C1 C2 -4.7(14) . . . . ?
C5 N1 C1 C6 175.1(8) . . . . ?
C6 C1 C2 C3 -173.0(11) . . . . ?
C8 N2 C12 C11 4.1(15) . . . . ?
C8 N2 C12 C14 -174.3(10) . . . . ?
C8 C9 C10 C11 0.1(19) . . . . ?
C9 C8 C13 O5 -176.2(9) . . . . ?
C9 C8 C13 O6 3.3(14) . . . . ?
C9 C10 C11 C12 0.5(19) . . . . ?
C10 C11 C12 N2 -2.6(17) . . . . ?
C10 C11 C12 C14 175.6(13) . . . . ?
C11 C12 C14 O7 179.3(12) . . . . ?
C11 C12 C14 O8 -2(2) . . . . ?
C12 N2 C8 C9 -3.5(15) . . . . ?
C12 N2 C8 C13 178.7(9) . . . . ?
C13 C8 C9 C10 178.9(10) . . . . ?
C15 N3 C19 C18 -2.2(14) . . . . ?
C15 N3 C19 C21 179.6(8) . . . . ?
C15 C16 C17 C18 3.0(15) . . . . ?
C16 C15 C20 O9 -177.3(9) . . . . ?
C16 C15 C20 O10 3.2(14) . . . . ?
C16 C17 C18 C19 -2.3(15) . . . . ?
C17 C18 C19 N3 1.9(15) . . . . ?
C17 C18 C19 C21 179.9(9) . . . . ?
C18 C19 C21 O11 177.6(9) . . . . ?
C18 C19 C21 O12 0.3(15) . . . . ?
C19 N3 C15 C16 2.9(14) . . . . ?
C19 N3 C15 C20 178.5(8) . . . . ?
C20 C15 C16 C17 -178.4(9) . . . . ?
C22 C23 C24 C25 -2.8(13) . . . . ?
C22 C23 C24 C29 176.0(8) . . . . ?
C23 C22 C27 C26 -1.1(14) . . . . ?
C23 C22 C28 O13 -11.2(12) . . . . ?
C23 C22 C28 O14 170.9(8) . . . . ?
C23 C24 C25 C26 3.2(14) . . . . ?
C23 C24 C29 O15 9.8(13) . . . 6 ?
C23 C24 C29 O16 -171.7(9) . . . 6 ?
C24 C25 C26 C27 -2.4(16) . . . . ?
C25 C24 C29 O15 -171.5(9) . . . 6 ?
C25 C24 C29 O16 7.0(14) . . . 6 ?
C25 C26 C27 C22 1.3(15) . . . . ?
C27 C22 C23 C24 1.8(14) . . . . ?
C27 C22 C28 O13 167.7(9) . . . . ?
C27 C22 C28 O14 -10.3(12) . . . . ?
C28 C22 C23 C24 -179.3(8) . . . . ?
C28 C22 C27 C26 -179.8(9) . . . . ?
C29 C24 C25 C26 -175.6(9) . . . . ?
C31 C30 C33 C32 -11(3) . . . . ?
C31 C30 C34 O17 4(3) . . . . ?
C31 C30 C34 O18 176.4(17) . . . . ?
C33 C30 C31 C30 5.6(17) . . . 6 ?
C33 C30 C34 O17 170.5(19) . . . . ?
C33 C30 C34 O18 -17(3) . . . . ?
C33 C32 C33 C30 5.4(17) 6 . . . ?
C34 C30 C31 C30 172(3) . . . 6 ?
C34 C30 C33 C32 -177.7(17) . . . . ?
C36 N4 C35 O21 -1(2) . . . . ?
C37 N4 C35 O21 176.4(17) . . . . ?
C39 N5 C38 O23 162(3) . . . . ?
C40 N5 C38 O23 -33(5) . . . . ?

_smtbx_masks_special_details     
;A satisfactory disorder model for
the solvent was not found, and therefore the Olex2 Solvent Mask routine
was used to mask out disordered density. The masked electron density of
436.9 e- per unit cell could be interpreted as 8 DMF (329 e-).'  
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.006 2225.2 329.5 ?
2 0.000 0.494 0.667 28.7 0.0 ?
3 0.494 0.000 0.333 28.7 0.0 ?
4 0.506 0.506 0.000 28.7 0.0 ?

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