# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1505979'
_audit_update_record             
;
2016-11-18 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;
_audit_creation_date             2016-11-15
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.11.07 svn.r3349 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H58 Co4 N12 O14, C4 H10 O'
_chemical_formula_sum            'C78 H68 Co4 N12 O15'
_chemical_formula_weight         1649.16
_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                   14.9882(11)
_cell_length_b                   15.0573(12)
_cell_length_c                   17.6800(13)
_cell_angle_alpha                74.232(2)
_cell_angle_beta                 82.418(2)
_cell_angle_gamma                66.125(2)
_cell_volume                     3510.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.9085
_cell_measurement_theta_min      2.4320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.197
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega 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                8685
_reflns_number_total             12310
_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       'Bruker SAINT'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         12310
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.078
_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)+(0.1611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-H9
 0.85 with sigma of 0.01
 O14-H14A
 0.85 with sigma of 0.01
 C73-H9
 1.852435 with sigma of 0.02
 Co4-H9
 2.449011 with sigma of 0.02
 C74-H14A
 1.900743 with sigma of 0.02
 Co2-H14A
 2.680448 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O1E, C04, C01, H04A, H04B, C03, C02
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C04(H04A,H04B), C01(H01A,H01B)
4.b Me refined with riding coordinates:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C03(H03A,H03B,H03C), C02(H02A,H02B,H02C)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C0AA(H0AA), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59),
 C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C8(H8)
;
_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 0.11571(5) 0.37671(5) 0.27091(4) 0.0154(2) Uani 1 1 d . . . . .
Co2 Co 0.26458(5) 0.07778(5) 0.28174(4) 0.0178(2) Uani 1 1 d D . . . .
Co3 Co 0.52523(5) 0.12822(5) 0.18628(4) 0.0147(2) Uani 1 1 d . . . . .
Co4 Co 0.36921(5) 0.44703(6) 0.17295(5) 0.0263(2) Uani 1 1 d D . . . .
C1 C 0.5565(4) -0.2214(4) 0.1969(3) 0.0245(12) Uani 1 1 d . . . . .
H1 H 0.497579 -0.186342 0.168720 0.029 Uiso 1 1 calc R . . . .
C2 C 0.5884(5) -0.3232(5) 0.2259(4) 0.0378(16) Uani 1 1 d . . . . .
H2 H 0.551460 -0.358212 0.217986 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6755(5) -0.3753(5) 0.2672(4) 0.0437(17) Uani 1 1 d . . . . .
H3 H 0.697721 -0.445476 0.288726 0.052 Uiso 1 1 calc R . . . .
C4 C 0.7300(5) -0.3195(5) 0.2758(4) 0.0458(17) Uani 1 1 d . . . . .
H4 H 0.790901 -0.353877 0.301193 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6971(4) -0.2207(5) 0.2491(4) 0.0345(15) Uani 1 1 d . . . . .
H5 H 0.733129 -0.185142 0.257678 0.041 Uiso 1 1 calc R . . . .
C6 C 0.6100(4) -0.1689(4) 0.2085(3) 0.0216(12) Uani 1 1 d . . . . .
C7 C 0.5714(3) -0.0593(4) 0.1823(3) 0.0165(11) Uani 1 1 d . . . . .
C0AA C 0.4348(4) 0.1467(4) 0.0469(3) 0.0191(11) Uani 1 1 d . . . . .
H0AA H 0.428029 0.116894 0.008156 0.023 Uiso 1 1 calc R . . . .
C9 C 0.3888(4) 0.2550(4) 0.0350(3) 0.0210(12) Uani 1 1 d . . . . .
C10 C 0.3308(4) 0.3057(4) -0.0273(3) 0.0221(12) Uani 1 1 d . . . . .
H10 H 0.328280 0.272207 -0.064894 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2726(4) 0.4109(4) -0.0369(3) 0.0223(12) Uani 1 1 d . . . . .
C12 C 0.2059(4) 0.4691(5) -0.1001(3) 0.0311(14) Uani 1 1 d . . . . .
H12 H 0.202472 0.439628 -0.140223 0.037 Uiso 1 1 calc R . . . .
C13 C 0.1471(4) 0.5672(4) -0.1025(4) 0.0329(14) Uani 1 1 d . . . . .
H13 H 0.102492 0.605435 -0.143908 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1531(4) 0.6106(4) -0.0439(4) 0.0322(14) Uani 1 1 d . . . . .
H14 H 0.113009 0.678976 -0.046929 0.039 Uiso 1 1 calc R . . . .
C15 C 0.2146(4) 0.5581(4) 0.0177(3) 0.0279(13) Uani 1 1 d . . . . .
H15 H 0.216410 0.589641 0.056928 0.034 Uiso 1 1 calc R . . . .
C16 C 0.2758(4) 0.4563(4) 0.0226(3) 0.0206(12) Uani 1 1 d . . . . .
C17 C 0.3932(4) 0.3086(4) 0.0903(3) 0.0183(11) Uani 1 1 d . . . . .
C18 C -0.0310(4) 0.6944(4) 0.3140(3) 0.0271(13) Uani 1 1 d . . . . .
H18 H -0.024375 0.640507 0.358834 0.033 Uiso 1 1 calc R . . . .
C19 C -0.0653(4) 0.7907(4) 0.3232(4) 0.0307(14) Uani 1 1 d . . . . .
H19 H -0.080885 0.802415 0.374371 0.037 Uiso 1 1 calc R . . . .
C20 C -0.0773(4) 0.8699(4) 0.2593(4) 0.0318(14) Uani 1 1 d . . . . .
H20 H -0.103327 0.936331 0.266057 0.038 Uiso 1 1 calc R . . . .
C21 C -0.0513(4) 0.8528(4) 0.1851(3) 0.0289(13) Uani 1 1 d . . . . .
H21 H -0.058404 0.907435 0.140786 0.035 Uiso 1 1 calc R . . . .
C22 C -0.0148(4) 0.7561(4) 0.1754(3) 0.0232(12) Uani 1 1 d . . . . .
H22 H 0.004529 0.744234 0.124490 0.028 Uiso 1 1 calc R . . . .
C23 C -0.0063(4) 0.6755(4) 0.2407(3) 0.0184(11) Uani 1 1 d . . . . .
C24 C 0.0316(3) 0.5706(4) 0.2327(3) 0.0177(11) Uani 1 1 d . . . . .
C25 C 0.0846(3) 0.4226(4) 0.1062(3) 0.0196(11) Uani 1 1 d . . . . .
H25 H 0.058017 0.470150 0.058889 0.023 Uiso 1 1 calc R . . . .
C26 C 0.1288(3) 0.3182(4) 0.1053(3) 0.0151(10) Uani 1 1 d . . . . .
C27 C 0.1313(4) 0.2889(4) 0.0378(3) 0.0182(11) Uani 1 1 d . . . . .
H27 H 0.095735 0.337146 -0.006034 0.022 Uiso 1 1 calc R . . . .
C28 C 0.1846(3) 0.1903(4) 0.0313(3) 0.0191(11) Uani 1 1 d . . . . .
C29 C 0.1955(4) 0.1607(4) -0.0408(3) 0.0228(12) Uani 1 1 d . . . . .
H29 H 0.164826 0.208314 -0.086820 0.027 Uiso 1 1 calc R . . . .
C30 C 0.2506(4) 0.0630(4) -0.0431(3) 0.0242(12) Uani 1 1 d . . . . .
H30 H 0.257401 0.043084 -0.090826 0.029 Uiso 1 1 calc R . . . .
C31 C 0.2958(4) -0.0063(4) 0.0231(3) 0.0231(12) Uani 1 1 d . . . . .
H31 H 0.333786 -0.073397 0.020252 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2873(3) 0.0197(4) 0.0934(3) 0.0178(11) Uani 1 1 d . . . . .
H32 H 0.319273 -0.029430 0.138301 0.021 Uiso 1 1 calc R . . . .
C33 C 0.2319(4) 0.1178(4) 0.0990(3) 0.0202(12) Uani 1 1 d . . . . .
C34 C 0.1774(4) 0.2395(4) 0.1736(3) 0.0180(11) Uani 1 1 d . . . . .
C35 C 0.8109(4) 0.1412(4) 0.0487(3) 0.0258(12) Uani 1 1 d . . . . .
H35 H 0.760038 0.153421 0.015604 0.031 Uiso 1 1 calc R . . . .
C36 C 0.9046(4) 0.1226(5) 0.0184(4) 0.0345(15) Uani 1 1 d . . . . .
H36 H 0.918444 0.117530 -0.034662 0.041 Uiso 1 1 calc R . . . .
C37 C 0.9788(4) 0.1113(4) 0.0638(4) 0.0316(14) Uani 1 1 d . . . . .
H37 H 1.042783 0.100051 0.041994 0.038 Uiso 1 1 calc R . . . .
C38 C 0.9580(4) 0.1169(4) 0.1427(4) 0.0274(13) Uani 1 1 d . . . . .
H38 H 1.008182 0.109689 0.174384 0.033 Uiso 1 1 calc R . . . .
C39 C 0.8650(4) 0.1327(4) 0.1745(3) 0.0253(12) Uani 1 1 d . . . . .
H39 H 0.851337 0.137285 0.227680 0.030 Uiso 1 1 calc R . . . .
C40 C 0.7905(4) 0.1420(4) 0.1283(3) 0.0217(12) Uani 1 1 d . . . . .
C41 C 0.6943(3) 0.1492(4) 0.1630(3) 0.0184(11) Uani 1 1 d . . . . .
N42 N 0.6741(3) 0.1602(3) 0.2362(3) 0.0208(10) Uani 1 1 d . . . . .
C43 C 0.4740(3) 0.1355(4) 0.3692(3) 0.0168(11) Uani 1 1 d . . . . .
C44 C 0.4573(3) 0.1296(4) 0.4474(3) 0.0197(11) Uani 1 1 d . . . . .
H44 H 0.498276 0.143730 0.474996 0.024 Uiso 1 1 calc R . . . .
C45 C 0.3809(4) 0.1030(4) 0.4894(3) 0.0178(11) Uani 1 1 d . . . . .
C46 C 0.3627(4) 0.0944(4) 0.5705(3) 0.0224(12) Uani 1 1 d . . . . .
H46 H 0.401451 0.109051 0.599869 0.027 Uiso 1 1 calc R . . . .
C47 C 0.2896(4) 0.0651(4) 0.6076(3) 0.0244(12) Uani 1 1 d . . . . .
H47 H 0.278579 0.058316 0.662665 0.029 Uiso 1 1 calc R . . . .
C48 C 0.2302(4) 0.0447(4) 0.5641(3) 0.0215(12) Uani 1 1 d . . . . .
H48 H 0.180678 0.022405 0.590115 0.026 Uiso 1 1 calc R . . . .
C49 C 0.2446(4) 0.0575(4) 0.4830(3) 0.0198(11) Uani 1 1 d . . . . .
H49 H 0.203054 0.046630 0.453503 0.024 Uiso 1 1 calc R . . . .
C50 C 0.3198(3) 0.0862(4) 0.4449(3) 0.0155(10) Uani 1 1 d . . . . .
C51 C 0.4093(3) 0.1162(4) 0.3276(3) 0.0144(10) Uani 1 1 d . . . . .
C52 C -0.1003(4) 0.2228(5) 0.4576(3) 0.0320(14) Uani 1 1 d . . . . .
H52 H -0.057740 0.214874 0.496443 0.038 Uiso 1 1 calc R . . . .
C53 C -0.1758(5) 0.1904(5) 0.4800(4) 0.0401(16) Uani 1 1 d . . . . .
H53 H -0.185288 0.160433 0.533462 0.048 Uiso 1 1 calc R . . . .
C54 C -0.2376(4) 0.2024(5) 0.4231(4) 0.0365(15) Uani 1 1 d . . . . .
H54 H -0.290877 0.181797 0.437692 0.044 Uiso 1 1 calc R . . . .
C55 C -0.2225(4) 0.2432(5) 0.3470(4) 0.0337(14) Uani 1 1 d . . . . .
H55 H -0.263700 0.247987 0.308304 0.040 Uiso 1 1 calc R . . . .
C56 C -0.1473(4) 0.2788(5) 0.3237(4) 0.0302(14) Uani 1 1 d . . . . .
H56 H -0.139077 0.310685 0.270492 0.036 Uiso 1 1 calc R . . . .
C57 C -0.0853(4) 0.2658(4) 0.3813(3) 0.0221(12) Uani 1 1 d . . . . .
C58 C -0.0028(4) 0.2991(4) 0.3589(3) 0.0203(11) Uani 1 1 d . . . . .
C59 C 0.1897(4) 0.3143(4) 0.4248(3) 0.0200(11) Uani 1 1 d . . . . .
H59 H 0.182891 0.288224 0.479621 0.024 Uiso 1 1 calc R . . . .
C60 C 0.2662(4) 0.3503(4) 0.3973(3) 0.0199(11) Uani 1 1 d . . . . .
C61 C 0.3257(4) 0.3486(4) 0.4518(4) 0.0278(13) Uani 1 1 d . . . . .
H61 H 0.311359 0.329548 0.506271 0.033 Uiso 1 1 calc R . . . .
C62 C 0.4076(4) 0.3747(5) 0.4276(4) 0.0325(14) Uani 1 1 d . . . . .
C63 C 0.4699(5) 0.3744(5) 0.4829(4) 0.0438(17) Uani 1 1 d . . . . .
H63 H 0.456374 0.357469 0.537737 0.053 Uiso 1 1 calc R . . . .
C64 C 0.5479(5) 0.3982(6) 0.4562(5) 0.057(2) Uani 1 1 d . . . . .
H64 H 0.588180 0.400335 0.492361 0.068 Uiso 1 1 calc R . . . .
C65 C 0.5694(5) 0.4196(6) 0.3765(5) 0.051(2) Uani 1 1 d . . . . .
H65 H 0.625294 0.434952 0.358747 0.062 Uiso 1 1 calc R . . . .
C66 C 0.5120(4) 0.4192(5) 0.3223(4) 0.0414(17) Uani 1 1 d . . . . .
H66 H 0.528715 0.434106 0.267861 0.050 Uiso 1 1 calc R . . . .
C67 C 0.4301(4) 0.3971(4) 0.3462(4) 0.0297(14) Uani 1 1 d . . . . .
C68 C 0.2906(4) 0.3806(4) 0.3147(3) 0.0205(12) Uani 1 1 d . . . . .
C69 C 0.1174(4) -0.0103(4) 0.3328(3) 0.0229(12) Uani 1 1 d . . . . .
C70 C 0.0181(4) -0.0007(5) 0.3659(4) 0.0342(15) Uani 1 1 d . . . . .
H70A H -0.017709 0.066719 0.374308 0.051 Uiso 1 1 calc R . . . .
H70B H -0.017089 -0.012304 0.329090 0.051 Uiso 1 1 calc R . . . .
H70C H 0.023874 -0.050205 0.416167 0.051 Uiso 1 1 calc R . . . .
C71 C 0.2485(6) 0.7585(5) 0.1681(5) 0.059(2) Uani 1 1 d . . . . .
H71A H 0.186900 0.751232 0.187524 0.089 Uiso 1 1 calc R . . . .
H71B H 0.273272 0.777440 0.207265 0.089 Uiso 1 1 calc R . . . .
H71C H 0.237519 0.810449 0.118847 0.089 Uiso 1 1 calc R . . . .
C72 C 0.3201(6) 0.6632(5) 0.1540(4) 0.0414(16) Uani 1 1 d . . . . .
C73 C 0.5747(5) 0.4218(6) 0.0907(5) 0.056(2) Uani 1 1 d D . . . .
H73A H 0.615978 0.460524 0.080941 0.085 Uiso 1 1 calc R . . . .
H73B H 0.609949 0.354484 0.122691 0.085 Uiso 1 1 calc R . . . .
H73C H 0.558303 0.417090 0.040501 0.085 Uiso 1 1 calc R . . . .
C74 C 0.4088(4) -0.1367(5) 0.3501(3) 0.0347(15) Uani 1 1 d D . . . .
H74A H 0.436949 -0.205339 0.343561 0.052 Uiso 1 1 calc R . . . .
H74B H 0.460962 -0.112198 0.347013 0.052 Uiso 1 1 calc R . . . .
H74C H 0.375126 -0.135486 0.401516 0.052 Uiso 1 1 calc R . . . .
N1 N 0.5176(3) -0.0127(3) 0.1180(2) 0.0170(9) Uani 1 1 d . . . . .
N2 N 0.4837(3) 0.0912(3) 0.1074(2) 0.0165(9) Uani 1 1 d . . . . .
N3 N 0.3374(3) 0.4038(3) 0.0840(3) 0.0223(10) Uani 1 1 d . . . . .
N4 N 0.0381(3) 0.5549(3) 0.1618(3) 0.0219(10) Uani 1 1 d . . . . .
N5 N 0.0794(3) 0.4546(3) 0.1678(3) 0.0199(10) Uani 1 1 d . . . . .
N6 N 0.2248(3) 0.1450(3) 0.1682(2) 0.0167(9) Uani 1 1 d . . . . .
N7 N 0.3356(3) 0.0926(3) 0.3657(2) 0.0156(9) Uani 1 1 d . . . . .
C8 C 0.5582(3) 0.1554(4) 0.3324(3) 0.0176(11) Uani 1 1 d . . . . .
H8 H 0.595549 0.170225 0.362983 0.021 Uiso 1 1 calc R . . . .
N9 N 0.5857(3) 0.1541(3) 0.2597(2) 0.0158(9) Uani 1 1 d . . . . .
N10 N 0.0608(3) 0.2772(3) 0.4116(2) 0.0180(9) Uani 1 1 d . . . . .
N11 N 0.1302(3) 0.3163(3) 0.3778(3) 0.0198(10) Uani 1 1 d . . . . .
N12 N 0.3704(3) 0.3993(4) 0.2918(3) 0.0252(11) Uani 1 1 d . . . . .
O1 O 0.5937(2) -0.0107(3) 0.2236(2) 0.0194(8) Uani 1 1 d . . . . .
O2 O 0.4517(2) 0.2673(2) 0.1502(2) 0.0179(8) Uani 1 1 d . . . . .
O3 O 0.0564(2) 0.5000(3) 0.2962(2) 0.0207(8) Uani 1 1 d . . . . .
O4 O 0.1792(2) 0.2523(3) 0.2426(2) 0.0174(8) Uani 1 1 d . . . . .
O5 O 0.4170(2) 0.1175(3) 0.2533(2) 0.0191(8) Uani 1 1 d . . . . .
O6 O 0.6345(2) 0.1368(3) 0.1231(2) 0.0204(8) Uani 1 1 d . . . . .
O7 O 0.0003(2) 0.3528(3) 0.2867(2) 0.0179(8) Uani 1 1 d . . . . .
O8 O 0.2381(2) 0.3921(3) 0.2573(2) 0.0209(8) Uani 1 1 d . . . . .
O9 O 0.4896(3) 0.4692(4) 0.1305(3) 0.0450(12) Uani 1 1 d D . . . .
H9 H 0.478(2) 0.5322(9) 0.115(4) 0.067 Uiso 1 1 d DR . . . .
O10 O 0.2913(3) 0.5920(3) 0.1704(3) 0.0433(12) Uani 1 1 d . . . . .
O11 O 0.1769(3) -0.0913(3) 0.3171(3) 0.0416(11) Uani 1 1 d . . . . .
O12 O 0.1393(3) 0.0661(3) 0.3238(2) 0.0244(9) Uani 1 1 d . . . . .
O14 O 0.3401(3) -0.0732(3) 0.2888(2) 0.0241(9) Uani 1 1 d D . . . .
H14A H 0.309(2) -0.1091(14) 0.284(2) 0.036 Uiso 1 1 d DR . . . .
O13 O 0.4047(4) 0.6538(4) 0.1289(4) 0.0634(15) Uani 1 1 d . . . . .
O1E O -0.2288(6) 0.4153(6) 0.5442(4) 0.112(3) Uani 1 1 d . U . . .
C04 C -0.2333(7) 0.3640(6) 0.6248(5) 0.076(3) Uani 1 1 d . U . . .
H04A H -0.234796 0.405386 0.660351 0.091 Uiso 1 1 calc R U . . .
H04B H -0.176480 0.299569 0.637453 0.091 Uiso 1 1 calc R U . . .
C03 C -0.3273(9) 0.3472(9) 0.6323(6) 0.100(3) Uani 1 1 d . U . . .
H03A H -0.335996 0.312020 0.686379 0.150 Uiso 1 1 calc R . . . .
H03B H -0.382324 0.411830 0.618980 0.150 Uiso 1 1 calc R . . . .
H03C H -0.324406 0.306735 0.596238 0.150 Uiso 1 1 calc R . . . .
C02 C -0.1267(9) 0.5028(8) 0.4397(7) 0.119(5) Uani 1 1 d . U . . .
H02A H -0.063558 0.509401 0.431921 0.179 Uiso 1 1 calc R . . . .
H02B H -0.134513 0.473429 0.399099 0.179 Uiso 1 1 calc R . . . .
H02C H -0.179281 0.568946 0.436102 0.179 Uiso 1 1 calc R . . . .
C01 C -0.1313(9) 0.4348(8) 0.5210(8) 0.130(5) Uani 1 1 d . U . . .
H01A H -0.120825 0.464544 0.560945 0.155 Uiso 1 1 calc R . . . .
H01B H -0.076213 0.369359 0.524071 0.155 Uiso 1 1 calc R . . . .


_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 N5 1.892(4) . y
Co1 N11 1.860(4) . y
Co1 O3 1.856(4) . y
Co1 O4 1.899(3) . y
Co1 O7 1.876(3) . y
Co1 O8 1.917(4) . y
Co2 N6 2.033(4) . y
Co2 N7 2.044(4) . y
Co2 O4 2.354(3) . y
Co2 O12 1.985(4) . y
Co2 O14 2.065(4) . y
Co3 N2 1.892(4) . y
Co3 N9 1.878(4) . y
Co3 O1 1.885(4) . y
Co3 O2 1.897(3) . y
Co3 O5 1.914(3) . y
Co3 O6 1.886(3) . y
Co4 N3 2.032(4) . y
Co4 N12 2.028(5) . y
Co4 O9 1.981(4) . y
Co4 O10 2.007(4) . y
C1 H1 0.9500 . ?
C1 C2 1.373(8) . ?
C1 C6 1.399(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.328(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(8) . ?
C6 C7 1.467(7) . ?
C7 N1 1.336(6) . ?
C7 O1 1.316(6) . ?
C0AA H0AA 0.9500 . ?
C0AA C9 1.456(8) . ?
C0AA N2 1.267(7) . ?
C9 C10 1.345(7) . ?
C9 C17 1.450(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.439(7) . ?
C11 C12 1.439(8) . ?
C11 C16 1.417(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.417(7) . ?
C16 N3 1.365(7) . ?
C17 N3 1.317(7) . ?
C17 O2 1.312(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(8) . ?
C18 C23 1.373(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(7) . ?
C23 C24 1.488(7) . ?
C24 N4 1.321(7) . ?
C24 O3 1.293(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.441(7) . ?
C25 N5 1.288(6) . ?
C26 C27 1.370(7) . ?
C26 C34 1.467(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(7) . ?
C28 C29 1.429(7) . ?
C28 C33 1.420(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(7) . ?
C33 N6 1.370(6) . ?
C34 N6 1.333(6) . ?
C34 O4 1.292(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(8) . ?
C35 C40 1.403(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.409(8) . ?
C40 C41 1.464(7) . ?
C41 N42 1.329(7) . ?
C41 O6 1.308(6) . ?
N42 N9 1.368(6) . ?
C43 C44 1.358(7) . ?
C43 C51 1.448(7) . ?
C43 C8 1.445(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.416(7) . ?
C45 C46 1.403(7) . ?
C45 C50 1.417(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.368(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.417(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(7) . ?
C50 N7 1.373(6) . ?
C51 N7 1.339(6) . ?
C51 O5 1.299(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(8) . ?
C52 C57 1.362(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.350(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.406(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(8) . ?
C57 C58 1.483(7) . ?
C58 N10 1.304(7) . ?
C58 O7 1.319(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.434(7) . ?
C59 N11 1.285(7) . ?
C60 C61 1.386(8) . ?
C60 C68 1.451(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.415(8) . ?
C62 C63 1.436(8) . ?
C62 C67 1.414(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.349(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(8) . ?
C67 N12 1.383(7) . ?
C68 N12 1.324(7) . ?
C68 O8 1.298(6) . ?
C69 C70 1.490(7) . ?
C69 O11 1.263(7) . ?
C69 O12 1.284(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.465(10) . ?
C72 O10 1.261(8) . ?
C72 O13 1.252(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 O9 1.389(8) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 O14 1.444(7) . ?
N1 N2 1.400(6) . ?
N4 N5 1.359(6) . ?
C8 H8 0.9500 . ?
C8 N9 1.300(6) . ?
N10 N11 1.387(6) . ?
O9 H9 0.861(10) . ?
O14 H14A 0.866(10) . ?
O1E C04 1.432(10) . ?
O1E C01 1.587(14) . ?
C04 H04A 0.9900 . ?
C04 H04B 0.9900 . ?
C04 C03 1.513(14) . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C02 C01 1.533(15) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?

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
N5 Co1 O4 95.83(17) . . y
N5 Co1 O8 91.31(17) . . y
N11 Co1 N5 169.66(18) . . y
N11 Co1 O4 92.67(17) . . y
N11 Co1 O7 83.31(17) . . y
N11 Co1 O8 94.72(17) . . y
O3 Co1 N5 83.13(17) . . y
O3 Co1 N11 88.53(17) . . y
O3 Co1 O4 178.09(15) . . y
O3 Co1 O7 93.51(15) . . y
O3 Co1 O8 89.52(15) . . y
O4 Co1 O8 88.90(15) . . y
O7 Co1 N5 91.10(16) . . y
O7 Co1 O4 88.10(15) . . y
O7 Co1 O8 176.34(15) . . y
N6 Co2 N7 138.67(17) . . y
N6 Co2 O4 59.63(14) . . y
N6 Co2 O14 107.28(16) . . y
N7 Co2 O4 91.36(15) . . y
N7 Co2 O14 99.09(16) . . y
O12 Co2 N6 97.69(16) . . y
O12 Co2 N7 111.22(16) . . y
O12 Co2 O4 88.42(13) . . y
O12 Co2 O14 95.17(15) . . y
O14 Co2 O4 166.83(14) . . y
N2 Co3 O2 94.99(17) . . y
N2 Co3 O5 91.04(16) . . y
N9 Co3 N2 171.33(17) . . y
N9 Co3 O1 90.78(17) . . y
N9 Co3 O2 90.17(17) . . y
N9 Co3 O5 96.01(16) . . y
N9 Co3 O6 82.48(16) . . y
O1 Co3 N2 84.32(17) . . y
O1 Co3 O2 177.74(15) . . y
O1 Co3 O5 88.75(15) . . y
O1 Co3 O6 90.19(15) . . y
O2 Co3 O5 89.10(15) . . y
O6 Co3 N2 90.37(16) . . y
O6 Co3 O2 91.97(15) . . y
O6 Co3 O5 178.14(15) . . y
N12 Co4 N3 134.96(19) . . y
O9 Co4 N3 101.07(19) . . y
O9 Co4 N12 111.5(2) . . y
O9 Co4 O10 93.6(2) . . y
O10 Co4 N3 112.91(19) . . y
O10 Co4 N12 95.58(19) . . y
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.5(5) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.9(6) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 119.9(5) . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C7 120.4(5) . . ?
N1 C7 C6 120.2(5) . . ?
O1 C7 C6 117.3(4) . . ?
O1 C7 N1 122.5(4) . . ?
C9 C0AA H0AA 119.1 . . ?
N2 C0AA H0AA 119.1 . . ?
N2 C0AA C9 121.8(5) . . ?
C10 C9 C0AA 116.8(5) . . ?
C10 C9 C17 118.8(5) . . ?
C17 C9 C0AA 124.0(5) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 123.1(5) . . ?
C16 C11 C10 117.8(5) . . ?
C16 C11 C12 118.9(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.3(6) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(6) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 119.3(5) . . ?
N3 C16 C11 121.0(5) . . ?
N3 C16 C15 119.7(5) . . ?
N3 C17 C9 121.8(5) . . ?
O2 C17 C9 123.5(5) . . ?
O2 C17 N3 114.7(5) . . ?
C19 C18 H18 119.7 . . ?
C23 C18 H18 119.7 . . ?
C23 C18 C19 120.6(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 118.8(5) . . ?
C18 C23 C24 119.5(5) . . ?
C22 C23 C24 121.8(5) . . ?
N4 C24 C23 118.6(5) . . ?
O3 C24 C23 117.4(5) . . ?
O3 C24 N4 124.0(5) . . ?
C26 C25 H25 118.3 . . ?
N5 C25 H25 118.3 . . ?
N5 C25 C26 123.4(5) . . ?
C25 C26 C34 122.6(5) . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 C34 116.8(4) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.3(5) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 122.9(5) . . ?
C27 C28 C33 118.1(5) . . ?
C33 C28 C29 119.0(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.3(5) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 119.1(5) . . ?
N6 C33 C28 120.0(5) . . ?
N6 C33 C32 120.9(5) . . ?
N6 C34 C26 120.6(5) . . ?
O4 C34 C26 125.5(4) . . ?
O4 C34 N6 113.8(4) . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C40 120.2(5) . . ?
C40 C35 H35 119.9 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(6) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 118.8(5) . . ?
C35 C40 C41 120.3(5) . . ?
C39 C40 C41 120.9(5) . . ?
N42 C41 C40 118.6(5) . . ?
O6 C41 C40 118.6(4) . . ?
O6 C41 N42 122.5(4) . . ?
C41 N42 N9 108.8(4) . . ?
C44 C43 C51 118.1(4) . . ?
C44 C43 C8 118.6(5) . . ?
C8 C43 C51 123.2(4) . . ?
C43 C44 H44 118.8 . . ?
C43 C44 C45 122.4(5) . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C50 116.4(4) . . ?
C46 C45 C44 124.0(5) . . ?
C46 C45 C50 119.6(5) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(5) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.8(5) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(5) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 119.4(4) . . ?
N7 C50 C45 121.7(4) . . ?
N7 C50 C49 118.9(4) . . ?
N7 C51 C43 120.7(4) . . ?
O5 C51 C43 125.1(4) . . ?
O5 C51 N7 114.2(4) . . ?
C53 C52 H52 119.2 . . ?
C57 C52 H52 119.2 . . ?
C57 C52 C53 121.7(6) . . ?
C52 C53 H53 120.6 . . ?
C52 C53 C54 118.8(6) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(6) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.5(6) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 121.2 . . ?
C57 C56 C55 117.7(5) . . ?
C57 C56 H56 121.2 . . ?
C52 C57 C56 120.1(5) . . ?
C52 C57 C58 120.4(5) . . ?
C56 C57 C58 119.5(5) . . ?
N10 C58 C57 119.0(5) . . ?
N10 C58 O7 123.2(5) . . ?
O7 C58 C57 117.8(5) . . ?
C60 C59 H59 119.0 . . ?
N11 C59 H59 119.0 . . ?
N11 C59 C60 122.1(5) . . ?
C59 C60 C68 123.6(5) . . ?
C61 C60 C59 118.8(5) . . ?
C61 C60 C68 117.4(5) . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.1(6) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C63 122.3(6) . . ?
C67 C62 C61 117.9(5) . . ?
C67 C62 C63 119.7(6) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.4(7) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(7) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 119.1 . . ?
C66 C65 C64 121.7(7) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.5(7) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C62 118.4(6) . . ?
C66 C67 N12 120.9(6) . . ?
N12 C67 C62 120.8(5) . . ?
N12 C68 C60 121.6(5) . . ?
O8 C68 C60 124.3(5) . . ?
O8 C68 N12 114.1(5) . . ?
O11 C69 C70 120.7(5) . . ?
O11 C69 O12 122.7(5) . . ?
O12 C69 C70 116.6(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O10 C72 C71 115.7(7) . . ?
O13 C72 C71 121.4(6) . . ?
O13 C72 O10 122.9(6) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O9 C73 H73A 109.5 . . ?
O9 C73 H73B 109.5 . . ?
O9 C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O14 C74 H74A 109.5 . . ?
O14 C74 H74B 109.5 . . ?
O14 C74 H74C 109.5 . . ?
C7 N1 N2 110.2(4) . . ?
C0AA N2 Co3 128.9(4) . . ?
C0AA N2 N1 118.2(4) . . ?
N1 N2 Co3 112.8(3) . . ?
C16 N3 Co4 131.5(4) . . ?
C17 N3 Co4 108.0(4) . . ?
C17 N3 C16 120.4(5) . . ?
C24 N4 N5 108.6(4) . . ?
C25 N5 Co1 127.2(4) . . ?
C25 N5 N4 118.6(5) . . ?
N4 N5 Co1 114.1(3) . . ?
C33 N6 Co2 138.2(4) . . ?
C34 N6 Co2 99.9(3) . . ?
C34 N6 C33 121.9(5) . . ?
C50 N7 Co2 133.8(3) . . ?
C51 N7 Co2 105.5(3) . . ?
C51 N7 C50 120.7(4) . . ?
C43 C8 H8 118.2 . . ?
N9 C8 C43 123.6(5) . . ?
N9 C8 H8 118.2 . . ?
N42 N9 Co3 115.6(3) . . ?
C8 N9 Co3 127.1(3) . . ?
C8 N9 N42 116.9(4) . . ?
C58 N10 N11 108.8(4) . . ?
C59 N11 Co1 128.5(4) . . ?
C59 N11 N10 116.5(4) . . ?
N10 N11 Co1 114.7(3) . . ?
C67 N12 Co4 131.1(4) . . ?
C68 N12 Co4 107.5(4) . . ?
C68 N12 C67 120.8(5) . . ?
C7 O1 Co3 109.8(3) . . ?
C17 O2 Co3 125.4(3) . . ?
C24 O3 Co1 109.8(3) . . ?
Co1 O4 Co2 148.70(18) . . ?
C34 O4 Co1 124.5(3) . . ?
C34 O4 Co2 86.5(3) . . ?
C51 O5 Co3 124.4(3) . . ?
C41 O6 Co3 110.4(3) . . ?
C58 O7 Co1 109.4(3) . . ?
C68 O8 Co1 124.3(3) . . ?
Co4 O9 H9 110.6(16) . . ?
C73 O9 Co4 137.6(5) . . ?
C73 O9 H9 105.9(17) . . ?
C72 O10 Co4 128.7(5) . . ?
C69 O12 Co2 126.7(4) . . ?
Co2 O14 H14A 119.6(18) . . ?
C74 O14 Co2 121.6(3) . . ?
C74 O14 H14A 104.3(17) . . ?
C04 O1E C01 113.2(9) . . ?
O1E C04 H04A 110.9 . . ?
O1E C04 H04B 110.9 . . ?
O1E C04 C03 104.2(9) . . ?
H04A C04 H04B 108.9 . . ?
C03 C04 H04A 110.9 . . ?
C03 C04 H04B 110.9 . . ?
C04 C03 H03A 109.5 . . ?
C04 C03 H03B 109.5 . . ?
C04 C03 H03C 109.5 . . ?
H03A C03 H03B 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
H02A C02 H02B 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C01 C02 H02A 109.5 . . ?
C01 C02 H02B 109.5 . . ?
C01 C02 H02C 109.5 . . ?
O1E C01 H01A 108.1 . . ?
O1E C01 H01B 108.1 . . ?
C02 C01 O1E 116.7(12) . . ?
C02 C01 H01A 108.1 . . ?
C02 C01 H01B 108.1 . . ?
H01A C01 H01B 107.3 . . ?

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
O9 H9 O13 0.861(10) 1.779(18) 2.540(7) 146(3) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.6(10) . . . . ?
C1 C6 C7 N1 -33.3(7) . . . . ?
C1 C6 C7 O1 148.1(5) . . . . ?
C2 C1 C6 C5 0.8(8) . . . . ?
C2 C1 C6 C7 -175.4(5) . . . . ?
C2 C3 C4 C5 3.2(11) . . . . ?
C3 C4 C5 C6 -2.9(10) . . . . ?
C4 C5 C6 C1 0.9(9) . . . . ?
C4 C5 C6 C7 177.0(6) . . . . ?
C5 C6 C7 N1 150.6(5) . . . . ?
C5 C6 C7 O1 -28.1(7) . . . . ?
C6 C1 C2 C3 -0.3(9) . . . . ?
C6 C7 N1 N2 176.2(4) . . . . ?
C6 C7 O1 Co3 -173.7(3) . . . . ?
C7 N1 N2 Co3 0.0(5) . . . . ?
C7 N1 N2 C0AA 177.0(4) . . . . ?
C0AA C9 C10 C11 171.7(4) . . . . ?
C0AA C9 C17 N3 -168.3(5) . . . . ?
C0AA C9 C17 O2 11.4(7) . . . . ?
C9 C0AA N2 Co3 -9.7(7) . . . . ?
C9 C0AA N2 N1 173.9(4) . . . . ?
C9 C10 C11 C12 -177.3(5) . . . . ?
C9 C10 C11 C16 -2.7(7) . . . . ?
C9 C17 N3 Co4 -179.5(4) . . . . ?
C9 C17 N3 C16 -2.6(7) . . . . ?
C9 C17 O2 Co3 -10.7(6) . . . . ?
C10 C9 C17 N3 4.5(7) . . . . ?
C10 C9 C17 O2 -175.8(5) . . . . ?
C10 C11 C12 C13 175.0(5) . . . . ?
C10 C11 C16 C15 -175.9(5) . . . . ?
C10 C11 C16 N3 4.7(7) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C11 C16 N3 Co4 174.0(4) . . . . ?
C11 C16 N3 C17 -2.0(7) . . . . ?
C12 C11 C16 C15 -1.1(7) . . . . ?
C12 C11 C16 N3 179.5(5) . . . . ?
C12 C13 C14 C15 -1.4(9) . . . . ?
C13 C14 C15 C16 0.7(9) . . . . ?
C14 C15 C16 C11 0.5(8) . . . . ?
C14 C15 C16 N3 179.9(5) . . . . ?
C15 C16 N3 Co4 -5.4(7) . . . . ?
C15 C16 N3 C17 178.6(5) . . . . ?
C16 C11 C12 C13 0.5(8) . . . . ?
C17 C9 C10 C11 -1.6(7) . . . . ?
C18 C19 C20 C21 -2.4(9) . . . . ?
C18 C23 C24 N4 167.8(5) . . . . ?
C18 C23 C24 O3 -12.4(7) . . . . ?
C19 C18 C23 C22 1.3(8) . . . . ?
C19 C18 C23 C24 179.4(5) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C21 C22 C23 1.5(8) . . . . ?
C21 C22 C23 C18 -2.6(8) . . . . ?
C21 C22 C23 C24 179.4(5) . . . . ?
C22 C23 C24 N4 -14.2(7) . . . . ?
C22 C23 C24 O3 165.6(5) . . . . ?
C23 C18 C19 C20 1.2(9) . . . . ?
C23 C24 N4 N5 176.5(4) . . . . ?
C23 C24 O3 Co1 -172.8(3) . . . . ?
C24 N4 N5 Co1 -2.1(5) . . . . ?
C24 N4 N5 C25 173.9(4) . . . . ?
C25 C26 C27 C28 171.3(4) . . . . ?
C25 C26 C34 N6 -174.0(4) . . . . ?
C25 C26 C34 O4 6.3(8) . . . . ?
C26 C25 N5 Co1 -5.9(7) . . . . ?
C26 C25 N5 N4 178.6(4) . . . . ?
C26 C27 C28 C29 -173.9(5) . . . . ?
C26 C27 C28 C33 4.2(7) . . . . ?
C26 C34 N6 Co2 -176.4(4) . . . . ?
C26 C34 N6 C33 1.4(7) . . . . ?
C26 C34 O4 Co1 1.6(7) . . . . ?
C26 C34 O4 Co2 176.9(5) . . . . ?
C27 C26 C34 N6 2.6(7) . . . . ?
C27 C26 C34 O4 -177.1(5) . . . . ?
C27 C28 C29 C30 178.7(5) . . . . ?
C27 C28 C33 C32 -178.5(4) . . . . ?
C27 C28 C33 N6 0.0(7) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C28 C33 N6 Co2 174.1(4) . . . . ?
C28 C33 N6 C34 -2.7(7) . . . . ?
C29 C28 C33 C32 -0.2(7) . . . . ?
C29 C28 C33 N6 178.2(4) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C31 C32 C33 C28 0.0(7) . . . . ?
C31 C32 C33 N6 -178.4(5) . . . . ?
C32 C33 N6 Co2 -7.5(8) . . . . ?
C32 C33 N6 C34 175.7(5) . . . . ?
C33 C28 C29 C30 0.5(7) . . . . ?
C34 C26 C27 C28 -5.4(7) . . . . ?
C35 C36 C37 C38 1.4(9) . . . . ?
C35 C40 C41 N42 -173.1(5) . . . . ?
C35 C40 C41 O6 12.1(8) . . . . ?
C36 C35 C40 C39 5.7(8) . . . . ?
C36 C35 C40 C41 -172.4(5) . . . . ?
C36 C37 C38 C39 0.4(9) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C38 C39 C40 C35 -3.9(8) . . . . ?
C38 C39 C40 C41 174.2(5) . . . . ?
C39 C40 C41 N42 8.8(8) . . . . ?
C39 C40 C41 O6 -166.0(5) . . . . ?
C40 C35 C36 C37 -4.5(9) . . . . ?
C40 C41 N42 N9 -173.3(4) . . . . ?
C40 C41 O6 Co3 170.6(4) . . . . ?
C41 N42 N9 Co3 2.3(5) . . . . ?
C41 N42 N9 C8 174.7(4) . . . . ?
N42 C41 O6 Co3 -3.9(6) . . . . ?
C43 C44 C45 C46 178.8(5) . . . . ?
C43 C44 C45 C50 -2.2(7) . . . . ?
C43 C51 N7 Co2 178.1(4) . . . . ?
C43 C51 N7 C50 0.0(7) . . . . ?
C43 C51 O5 Co3 8.4(7) . . . . ?
C43 C8 N9 Co3 0.5(7) . . . . ?
C43 C8 N9 N42 -170.9(4) . . . . ?
C44 C43 C51 N7 -0.4(7) . . . . ?
C44 C43 C51 O5 -178.9(5) . . . . ?
C44 C43 C8 N9 173.9(5) . . . . ?
C44 C45 C46 C47 -177.7(5) . . . . ?
C44 C45 C50 C49 178.5(4) . . . . ?
C44 C45 C50 N7 1.7(7) . . . . ?
C45 C46 C47 C48 -1.1(8) . . . . ?
C45 C50 N7 Co2 -178.2(4) . . . . ?
C45 C50 N7 C51 -0.7(7) . . . . ?
C46 C45 C50 C49 -2.5(7) . . . . ?
C46 C45 C50 N7 -179.2(5) . . . . ?
C46 C47 C48 C49 -1.9(8) . . . . ?
C47 C48 C49 C50 2.7(8) . . . . ?
C48 C49 C50 C45 -0.5(7) . . . . ?
C48 C49 C50 N7 176.3(5) . . . . ?
C49 C50 N7 Co2 5.1(7) . . . . ?
C49 C50 N7 C51 -177.4(4) . . . . ?
C50 C45 C46 C47 3.3(8) . . . . ?
C51 C43 C44 C45 1.6(7) . . . . ?
C51 C43 C8 N9 -2.7(8) . . . . ?
C52 C53 C54 C55 1.3(10) . . . . ?
C52 C57 C58 N10 7.1(8) . . . . ?
C52 C57 C58 O7 -170.6(5) . . . . ?
C53 C52 C57 C56 0.5(9) . . . . ?
C53 C52 C57 C58 -179.4(5) . . . . ?
C53 C54 C55 C56 -3.0(10) . . . . ?
C54 C55 C56 C57 3.3(9) . . . . ?
C55 C56 C57 C52 -2.1(9) . . . . ?
C55 C56 C57 C58 177.9(5) . . . . ?
C56 C57 C58 N10 -172.8(5) . . . . ?
C56 C57 C58 O7 9.4(7) . . . . ?
C57 C52 C53 C54 -0.1(10) . . . . ?
C57 C58 N10 N11 -179.5(4) . . . . ?
C57 C58 O7 Co1 -175.7(4) . . . . ?
C58 N10 N11 Co1 -4.1(5) . . . . ?
C58 N10 N11 C59 169.9(4) . . . . ?
C59 C60 C61 C62 174.3(5) . . . . ?
C59 C60 C68 N12 -169.9(5) . . . . ?
C59 C60 C68 O8 10.3(8) . . . . ?
C60 C59 N11 Co1 -8.4(7) . . . . ?
C60 C59 N11 N10 178.5(4) . . . . ?
C60 C61 C62 C63 179.5(6) . . . . ?
C60 C61 C62 C67 -3.6(8) . . . . ?
C60 C68 N12 Co4 -176.5(4) . . . . ?
C60 C68 N12 C67 -4.4(7) . . . . ?
C60 C68 O8 Co1 2.8(7) . . . . ?
C61 C60 C68 N12 4.6(7) . . . . ?
C61 C60 C68 O8 -175.3(5) . . . . ?
C61 C62 C63 C64 178.8(6) . . . . ?
C61 C62 C67 C66 -177.7(5) . . . . ?
C61 C62 C67 N12 3.9(8) . . . . ?
C62 C63 C64 C65 -2.1(10) . . . . ?
C62 C67 N12 Co4 170.0(4) . . . . ?
C62 C67 N12 C68 0.1(8) . . . . ?
C63 C62 C67 C66 -0.6(9) . . . . ?
C63 C62 C67 N12 -179.1(5) . . . . ?
C63 C64 C65 C66 1.2(11) . . . . ?
C64 C65 C66 C67 0.0(11) . . . . ?
C65 C66 C67 C62 -0.3(9) . . . . ?
C65 C66 C67 N12 178.2(6) . . . . ?
C66 C67 N12 Co4 -8.4(8) . . . . ?
C66 C67 N12 C68 -178.3(5) . . . . ?
C67 C62 C63 C64 1.8(9) . . . . ?
C68 C60 C61 C62 -0.5(8) . . . . ?
C70 C69 O12 Co2 179.9(4) . . . . ?
C71 C72 O10 Co4 -171.7(5) . . . . ?
N1 C7 O1 Co3 7.7(6) . . . . ?
N2 Co3 O1 C7 -5.5(3) . . . . ?
N2 Co3 O2 C17 1.8(4) . . . . ?
N2 Co3 O6 C41 -171.3(3) . . . . ?
N2 C0AA C9 C10 -173.7(5) . . . . ?
N2 C0AA C9 C17 -0.7(7) . . . . ?
N3 C17 O2 Co3 169.0(3) . . . . ?
N4 C24 O3 Co1 7.0(6) . . . . ?
N5 Co1 N11 C59 -109.4(11) . . . . ?
N5 Co1 N11 N10 63.8(12) . . . . ?
N5 Co1 O3 C24 -5.8(3) . . . . ?
N5 Co1 O4 Co2 -179.0(3) . . . . ?
N5 Co1 O4 C34 -8.1(4) . . . . ?
N5 Co1 O7 C58 -177.9(3) . . . . ?
N5 C25 C26 C27 179.5(5) . . . . ?
N5 C25 C26 C34 -4.0(7) . . . . ?
N6 C34 O4 Co1 -178.1(3) . . . . ?
N6 C34 O4 Co2 -2.8(4) . . . . ?
N7 C51 O5 Co3 -170.1(3) . . . . ?
C8 C43 C44 C45 -175.2(4) . . . . ?
C8 C43 C51 N7 176.2(4) . . . . ?
C8 C43 C51 O5 -2.2(8) . . . . ?
N9 Co3 O1 C7 -178.3(3) . . . . ?
N9 Co3 O2 C17 174.8(4) . . . . ?
N9 Co3 O6 C41 3.8(3) . . . . ?
N10 C58 O7 Co1 6.7(6) . . . . ?
N11 Co1 N5 C25 -134.7(10) . . . . ?
N11 Co1 N5 N4 40.9(12) . . . . ?
N11 Co1 O3 C24 -179.7(3) . . . . ?
N11 Co1 O4 Co2 -4.9(4) . . . . ?
N11 Co1 O4 C34 166.0(4) . . . . ?
N11 Co1 O7 C58 -6.6(3) . . . . ?
N11 C59 C60 C61 178.0(5) . . . . ?
N11 C59 C60 C68 -7.5(8) . . . . ?
N12 C68 O8 Co1 -177.1(3) . . . . ?
O1 Co3 N2 C0AA -173.5(4) . . . . ?
O1 Co3 N2 N1 3.1(3) . . . . ?
O1 Co3 N9 N42 86.6(3) . . . . ?
O1 Co3 N9 C8 -84.9(4) . . . . ?
O1 Co3 O6 C41 -87.0(3) . . . . ?
O1 C7 N1 N2 -5.2(6) . . . . ?
O2 Co3 N2 C0AA 8.6(4) . . . . ?
O2 Co3 N2 N1 -174.8(3) . . . . ?
O2 Co3 N9 N42 -95.4(3) . . . . ?
O2 Co3 N9 C8 93.0(4) . . . . ?
O2 Co3 O6 C41 93.7(3) . . . . ?
O2 C17 N3 Co4 0.7(5) . . . . ?
O2 C17 N3 C16 177.6(4) . . . . ?
O3 Co1 N5 C25 -171.1(4) . . . . ?
O3 Co1 N5 N4 4.6(3) . . . . ?
O3 Co1 N11 C59 -73.3(5) . . . . ?
O3 Co1 N11 N10 99.9(3) . . . . ?
O3 Co1 O7 C58 -94.7(3) . . . . ?
O3 C24 N4 N5 -3.4(7) . . . . ?
O4 Co1 N5 C25 10.5(4) . . . . ?
O4 Co1 N5 N4 -173.8(3) . . . . ?
O4 Co1 N11 C59 105.2(5) . . . . ?
O4 Co1 N11 N10 -81.6(3) . . . . ?
O4 Co1 O7 C58 86.3(3) . . . . ?
O4 C34 N6 Co2 3.3(5) . . . . ?
O4 C34 N6 C33 -178.9(4) . . . . ?
O5 Co3 N2 C0AA 97.8(4) . . . . ?
O5 Co3 N2 N1 -85.6(3) . . . . ?
O5 Co3 N9 N42 175.4(3) . . . . ?
O5 Co3 N9 C8 3.9(4) . . . . ?
O5 Co3 O1 C7 85.7(3) . . . . ?
O5 Co3 O2 C17 -89.2(4) . . . . ?
O5 C51 N7 Co2 -3.3(5) . . . . ?
O5 C51 N7 C50 178.6(4) . . . . ?
O6 Co3 N2 C0AA -83.4(4) . . . . ?
O6 Co3 N2 N1 93.2(3) . . . . ?
O6 Co3 N9 N42 -3.5(3) . . . . ?
O6 Co3 N9 C8 -175.0(4) . . . . ?
O6 Co3 O1 C7 -95.8(3) . . . . ?
O6 Co3 O2 C17 92.4(4) . . . . ?
O6 C41 N42 N9 1.2(7) . . . . ?
O7 Co1 N5 C25 -77.7(4) . . . . ?
O7 Co1 N5 N4 98.0(3) . . . . ?
O7 Co1 N11 C59 -167.0(5) . . . . ?
O7 Co1 N11 N10 6.1(3) . . . . ?
O7 Co1 O3 C24 -96.5(3) . . . . ?
O7 Co1 O4 Co2 -88.1(3) . . . . ?
O7 Co1 O4 C34 82.8(4) . . . . ?
O7 C58 N10 N11 -1.9(7) . . . . ?
O8 Co1 N5 C25 99.6(4) . . . . ?
O8 Co1 N5 N4 -84.8(3) . . . . ?
O8 Co1 N11 C59 16.1(5) . . . . ?
O8 Co1 N11 N10 -170.7(3) . . . . ?
O8 Co1 O3 C24 85.5(3) . . . . ?
O8 Co1 O4 Co2 89.8(3) . . . . ?
O8 Co1 O4 C34 -99.4(4) . . . . ?
O8 C68 N12 Co4 3.4(5) . . . . ?
O8 C68 N12 C67 175.4(5) . . . . ?
O11 C69 O12 Co2 2.1(8) . . . . ?
O13 C72 O10 Co4 6.9(10) . . . . ?
C04 O1E C01 C02 -171.1(10) . . . . ?
C01 O1E C04 C03 -176.2(8) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
