# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1527921'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H51 Co N9 O3, Cl4 Co, C H3 O, C H4 O'
_chemical_formula_sum            'C41 H58 Cl4 Co2 N9 O5'
_chemical_formula_weight         1016.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8899(12)
_cell_length_b                   10.4071(13)
_cell_length_c                   25.652(3)
_cell_angle_alpha                83.322(4)
_cell_angle_beta                 87.485(5)
_cell_angle_gamma                65.134(4)
_cell_volume                     2379.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9669
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.09

_exptl_crystal_description       needles
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             1058
_exptl_transmission_factor_min   0.6485
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.316
_exptl_absorpt_coefficient_mu    0.973
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 The disorder in this structure is evident in one of the cocrystallized methanol
molecules, where it is disordered over two positions. This has been modeled by 
holding the occupancy of both O atoms at 0.5 and PARTing them.
The second WGHT parameter does not converge to 0 after iterative refinements.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59821
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8835
_reflns_number_gt                7443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+6.5670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8835
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.14245(5) 1.14060(5) 0.64622(2) 0.01480(12) Uani 1 1 d . . . . .
Co2 Co 0.83866(6) 0.76383(5) 0.64448(2) 0.02545(14) Uani 1 1 d . . . . .
Cl1 Cl 0.65276(10) 0.98637(9) 0.62174(4) 0.0258(2) Uani 1 1 d . . . . .
Cl2 Cl 0.85254(13) 0.69145(11) 0.73332(4) 0.0361(2) Uani 1 1 d . . . . .
Cl3 Cl 0.78893(9) 0.59042(8) 0.60937(3) 0.01941(18) Uani 1 1 d . . . . .
Cl4 Cl 1.05975(9) 0.77498(8) 0.61452(3) 0.01700(18) Uani 1 1 d . . . . .
N4 N 0.9303(3) 1.2279(3) 0.68861(11) 0.0167(6) Uani 1 1 d . . . . .
N5 N 1.2349(3) 0.9413(3) 0.69556(11) 0.0162(6) Uani 1 1 d . . . . .
O2 O 1.2613(3) 0.6347(3) 0.85045(9) 0.0244(6) Uani 1 1 d . . . . .
N6 N 1.2340(3) 1.2341(3) 0.70066(11) 0.0173(6) Uani 1 1 d . . . . .
N3 N 0.9834(3) 1.1704(3) 0.58901(11) 0.0183(6) Uani 1 1 d . . . . .
C29 C 0.8506(4) 1.2015(4) 0.60506(14) 0.0222(8) Uani 1 1 d . . . . .
H29 H 0.7771 1.2064 0.5825 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8161(4) 1.2298(4) 0.66052(14) 0.0208(7) Uani 1 1 d . . . . .
C34 C 0.8993(4) 1.2755(3) 0.73601(13) 0.0181(7) Uani 1 1 d . . . . .
H34 H 0.9765 1.2763 0.7552 0.022 Uiso 1 1 calc R U . . .
C33 C 0.7570(4) 1.3239(4) 0.75796(13) 0.0190(7) Uani 1 1 d . . . . .
C32 C 0.6435(4) 1.3164(4) 0.72999(14) 0.0239(8) Uani 1 1 d . . . . .
H32 H 0.5488 1.3425 0.7443 0.029 Uiso 1 1 calc R U . . .
C31 C 0.6731(4) 1.2695(4) 0.68034(15) 0.0266(8) Uani 1 1 d . . . . .
H31 H 0.5985 1.2650 0.6608 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7231(4) 1.3778(4) 0.81120(14) 0.0195(7) Uani 1 1 d . . . . .
O1 O 0.6269(3) 1.3580(3) 0.83876(10) 0.0257(6) Uani 1 1 d . . . . .
N8 N 0.8030(3) 1.4469(3) 0.82515(11) 0.0211(6) Uani 1 1 d . . . . .
H43 H 0.8707 1.4516 0.8038 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7830(4) 1.5155(4) 0.87452(13) 0.0213(7) Uani 1 1 d . . . . .
C39 C 0.6276(4) 1.6386(4) 0.87484(15) 0.0282(8) Uani 1 1 d . . . . .
H39A H 0.5533 1.6019 0.8748 0.042 Uiso 1 1 calc R U . . .
H39B H 0.6153 1.7050 0.8442 0.042 Uiso 1 1 calc R U . . .
H39C H 0.6168 1.6860 0.9057 0.042 Uiso 1 1 calc R U . . .
C37 C 0.9024(5) 1.5724(5) 0.87481(16) 0.0314(9) Uani 1 1 d . . . . .
H37A H 0.8887 1.6412 0.8448 0.047 Uiso 1 1 calc R U . . .
H37B H 0.9993 1.4951 0.8734 0.047 Uiso 1 1 calc R U . . .
H37C H 0.8942 1.6167 0.9063 0.047 Uiso 1 1 calc R U . . .
C38 C 0.8058(5) 1.4052(4) 0.92250(15) 0.0277(8) Uani 1 1 d . . . . .
H38A H 0.7310 1.3691 0.9225 0.042 Uiso 1 1 calc R U . . .
H38B H 0.7977 1.4494 0.9540 0.042 Uiso 1 1 calc R U . . .
H38C H 0.9027 1.3281 0.9210 0.042 Uiso 1 1 calc R U . . .
C3 C 1.0156(4) 1.1793(4) 0.53248(13) 0.0200(7) Uani 1 1 d . . . . .
H3 H 0.9289 1.1872 0.5130 0.024 Uiso 1 1 calc R U . . .
C2 C 1.0391(4) 1.3167(4) 0.51862(13) 0.0200(7) Uani 1 1 d . . . . .
H2A H 1.0401 1.3362 0.4807 0.024 Uiso 1 1 calc R U . . .
H2B H 0.9554 1.3956 0.5318 0.024 Uiso 1 1 calc R U . . .
C1 C 1.1837(4) 1.3092(4) 0.54112(13) 0.0184(7) Uani 1 1 d . . . . .
H1 H 1.1977 1.3943 0.5269 0.022 Uiso 1 1 calc R U . . .
C6 C 1.3185(4) 1.1760(4) 0.52604(13) 0.0196(7) Uani 1 1 d . . . . .
H6A H 1.3350 1.1878 0.4886 0.024 Uiso 1 1 calc R U . . .
H6B H 1.4065 1.1685 0.5439 0.024 Uiso 1 1 calc R U . . .
C5 C 1.2995(4) 1.0369(4) 0.53987(13) 0.0214(8) Uani 1 1 d . . . . .
H5 H 1.3827 0.9592 0.5250 0.026 Uiso 1 1 calc R U . . .
C4 C 1.1525(4) 1.0480(4) 0.51801(14) 0.0221(8) Uani 1 1 d . . . . .
H4A H 1.1592 1.0512 0.4801 0.026 Uiso 1 1 calc R U . . .
H4B H 1.1389 0.9631 0.5312 0.026 Uiso 1 1 calc R U . . .
N2 N 1.2975(3) 1.0019(3) 0.59726(11) 0.0182(6) Uani 1 1 d . . . . .
C18 C 1.3855(4) 0.8806(4) 0.61941(14) 0.0217(7) Uani 1 1 d . . . . .
H18 H 1.4632 0.8170 0.6010 0.026 Uiso 1 1 calc R U . . .
C19 C 1.3599(4) 0.8445(4) 0.67499(14) 0.0191(7) Uani 1 1 d . . . . .
C23 C 1.1969(4) 0.9114(4) 0.74469(13) 0.0169(7) Uani 1 1 d . . . . .
H23 H 1.1092 0.9761 0.7583 0.020 Uiso 1 1 calc R U . . .
C22 C 1.2834(4) 0.7873(4) 0.77631(13) 0.0176(7) Uani 1 1 d . . . . .
C21 C 1.4119(4) 0.6882(4) 0.75525(14) 0.0216(7) Uani 1 1 d . . . . .
H21 H 1.4705 0.6036 0.7752 0.026 Uiso 1 1 calc R U . . .
C20 C 1.4514(4) 0.7173(4) 0.70396(14) 0.0232(8) Uani 1 1 d . . . . .
H20 H 1.5374 0.6530 0.6893 0.028 Uiso 1 1 calc R U . . .
C24 C 1.2401(4) 0.7577(4) 0.83223(13) 0.0177(7) Uani 1 1 d . . . . .
N7 N 1.1792(3) 0.8734(3) 0.85848(11) 0.0194(6) Uani 1 1 d . . . . .
H42 H 1.1718 0.9526 0.8416 0.023 Uiso 1 1 calc R U . . .
C25 C 1.1231(4) 0.8802(4) 0.91341(13) 0.0199(7) Uani 1 1 d . . . . .
C28 C 1.0282(4) 0.7961(4) 0.92429(16) 0.0284(8) Uani 1 1 d . . . . .
H28A H 1.0891 0.6968 0.9219 0.043 Uiso 1 1 calc R U . . .
H28B H 0.9489 0.8301 0.8989 0.043 Uiso 1 1 calc R U . . .
H28C H 0.9869 0.8085 0.9589 0.043 Uiso 1 1 calc R U . . .
C27 C 1.2573(4) 0.8229(4) 0.95089(14) 0.0252(8) Uani 1 1 d . . . . .
H27A H 1.3159 0.7237 0.9475 0.038 Uiso 1 1 calc R U . . .
H27B H 1.2227 0.8342 0.9863 0.038 Uiso 1 1 calc R U . . .
H27C H 1.3171 0.8748 0.9423 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0258(4) 1.0381(4) 0.91761(15) 0.0262(8) Uani 1 1 d . . . . .
H26A H 1.0852 1.0911 0.9109 0.039 Uiso 1 1 calc R U . . .
H26B H 0.9847 1.0498 0.9523 0.039 Uiso 1 1 calc R U . . .
H26C H 0.9464 1.0723 0.8923 0.039 Uiso 1 1 calc R U . . .
N1 N 1.1795(3) 1.3020(3) 0.59895(11) 0.0172(6) Uani 1 1 d . . . . .
C7 C 1.1977(4) 1.3951(4) 0.62272(13) 0.0199(7) Uani 1 1 d . . . . .
H7 H 1.1989 1.4772 0.6044 0.024 Uiso 1 1 calc R U . . .
C8 C 1.2169(4) 1.3674(4) 0.68051(13) 0.0180(7) Uani 1 1 d . . . . .
C12 C 1.2645(4) 1.1974(4) 0.75200(13) 0.0168(7) Uani 1 1 d . . . . .
H12 H 1.2820 1.1049 0.7657 0.020 Uiso 1 1 calc R U . . .
C11 C 1.2717(4) 1.2895(4) 0.78648(13) 0.0164(7) Uani 1 1 d . . . . .
C13 C 1.3025(4) 1.2292(4) 0.84384(13) 0.0176(7) Uani 1 1 d . . . . .
O3 O 1.2943(3) 1.1145(3) 0.85843(10) 0.0264(6) Uani 1 1 d . . . . .
N9 N 1.3372(3) 1.3054(3) 0.87523(11) 0.0192(6) Uani 1 1 d . . . . .
H44 H 1.3326 1.3869 0.8619 0.023 Uiso 1 1 calc R U . . .
C16 C 1.3832(4) 1.2600(4) 0.93152(13) 0.0196(7) Uani 1 1 d . . . . .
C15 C 1.4093(4) 1.3814(4) 0.95051(14) 0.0243(8) Uani 1 1 d . . . . .
H15A H 1.4873 1.3947 0.9303 0.036 Uiso 1 1 calc R U . . .
H15B H 1.4377 1.3585 0.9869 0.036 Uiso 1 1 calc R U . . .
H15C H 1.3193 1.4675 0.9463 0.036 Uiso 1 1 calc R U . . .
C17 C 1.2595(5) 1.2387(5) 0.96416(14) 0.0292(9) Uani 1 1 d . . . . .
H17A H 1.2428 1.1623 0.9524 0.044 Uiso 1 1 calc R U . . .
H17B H 1.1694 1.3248 0.9601 0.044 Uiso 1 1 calc R U . . .
H17C H 1.2886 1.2157 1.0005 0.044 Uiso 1 1 calc R U . . .
C14 C 1.5278(4) 1.1230(4) 0.93520(15) 0.0285(9) Uani 1 1 d . . . . .
H14A H 1.5097 1.0476 0.9232 0.043 Uiso 1 1 calc R U . . .
H14B H 1.5617 1.0971 0.9710 0.043 Uiso 1 1 calc R U . . .
H14C H 1.6026 1.1386 0.9137 0.043 Uiso 1 1 calc R U . . .
C10 C 1.2456(4) 1.4277(4) 0.76578(13) 0.0202(7) Uani 1 1 d . . . . .
H10 H 1.2448 1.4936 0.7875 0.024 Uiso 1 1 calc R U . . .
C9 C 1.2207(4) 1.4661(4) 0.71165(13) 0.0207(7) Uani 1 1 d . . . . .
H9 H 1.2068 1.5567 0.6968 0.025 Uiso 1 1 calc R U . . .
C40 C 1.4574(9) 1.5425(8) 0.5684(3) 0.085(2) Uani 1 1 d . . . . .
H40A H 1.4619 1.5590 0.6042 0.128 Uiso 1 1 calc R U . A 1
H40B H 1.4784 1.4442 0.5669 0.128 Uiso 1 1 calc R U . A 1
H40C H 1.3596 1.6016 0.5544 0.128 Uiso 1 1 calc R U . A 1
O5 O 0.8530(4) 0.9632(4) 0.78131(16) 0.0563(9) Uani 1 1 d . . . . .
H45 H 0.8754 0.8945 0.7647 0.084 Uiso 1 1 calc R U . . .
C41 C 0.7071(7) 1.0020(6) 0.8013(2) 0.0584(15) Uani 1 1 d . . . . .
H41A H 0.7058 0.9274 0.8269 0.088 Uiso 1 1 calc R U . . .
H41B H 0.6397 1.0165 0.7732 0.088 Uiso 1 1 calc R U . . .
H41C H 0.6767 1.0885 0.8175 0.088 Uiso 1 1 calc R U . . .
O4B O 1.5562(17) 1.5736(16) 0.5407(6) 0.138(5) Uiso 0.5 1 d . . P B 1
O4A O 1.4866(11) 1.4027(10) 0.5631(4) 0.075(2) Uiso 0.5 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.098(3) . ?
Co1 N3 2.100(3) . ?
Co1 N1 2.105(3) . ?
Co1 N5 2.153(3) . ?
Co1 N4 2.199(3) . ?
Co1 N6 2.210(3) . ?
Co2 Cl1 2.2985(10) . ?
Co2 Cl2 2.3067(11) . ?
Co2 Cl4 2.3303(10) . ?
Co2 Cl3 2.3395(10) . ?
N4 C34 1.341(4) . ?
N4 C30 1.359(5) . ?
N5 C23 1.339(4) . ?
N5 C19 1.357(4) . ?
O2 C24 1.243(4) . ?
N6 C12 1.339(4) . ?
N6 C8 1.365(4) . ?
N3 C29 1.275(5) . ?
N3 C3 1.471(4) . ?
C29 C30 1.482(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(5) . ?
C34 C33 1.397(5) . ?
C34 H34 0.9300 . ?
C33 C32 1.392(5) . ?
C33 C35 1.507(5) . ?
C32 C31 1.392(5) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C35 O1 1.233(4) . ?
C35 N8 1.353(5) . ?
N8 C36 1.491(4) . ?
N8 H43 0.8600 . ?
C36 C37 1.528(5) . ?
C36 C39 1.533(5) . ?
C36 C38 1.537(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C3 C4 1.535(5) . ?
C3 C2 1.543(5) . ?
C3 H3 0.9800 . ?
C2 C1 1.534(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 N1 1.476(4) . ?
C1 C6 1.541(5) . ?
C1 H1 0.9800 . ?
C6 C5 1.537(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 N2 1.476(4) . ?
C5 C4 1.536(5) . ?
C5 H5 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N2 C18 1.276(4) . ?
C18 C19 1.470(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(5) . ?
C23 C22 1.395(5) . ?
C23 H23 0.9300 . ?
C22 C21 1.392(5) . ?
C22 C24 1.513(5) . ?
C21 C20 1.392(5) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C24 N7 1.346(4) . ?
N7 C25 1.490(4) . ?
N7 H42 0.8600 . ?
C25 C28 1.529(5) . ?
C25 C26 1.530(5) . ?
C25 C27 1.534(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 C7 1.280(5) . ?
C7 C8 1.482(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(5) . ?
C12 C11 1.403(5) . ?
C12 H12 0.9300 . ?
C11 C10 1.393(5) . ?
C11 C13 1.522(5) . ?
C13 O3 1.244(4) . ?
C13 N9 1.340(4) . ?
N9 C16 1.495(4) . ?
N9 H44 0.8600 . ?
C16 C15 1.527(5) . ?
C16 C17 1.530(5) . ?
C16 C14 1.534(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 C9 1.402(5) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C40 O4B 1.310(16) . ?
C40 O4A 1.382(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O5 C41 1.416(6) . ?
O5 H45 0.8200 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

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
N2 Co1 N3 85.73(11) . . ?
N2 Co1 N1 85.09(11) . . ?
N3 Co1 N1 84.93(11) . . ?
N2 Co1 N5 76.71(11) . . ?
N3 Co1 N5 119.03(11) . . ?
N1 Co1 N5 148.06(11) . . ?
N2 Co1 N4 154.41(11) . . ?
N3 Co1 N4 76.80(11) . . ?
N1 Co1 N4 111.40(11) . . ?
N5 Co1 N4 95.44(10) . . ?
N2 Co1 N6 115.87(11) . . ?
N3 Co1 N6 148.76(11) . . ?
N1 Co1 N6 75.42(11) . . ?
N5 Co1 N6 89.09(10) . . ?
N4 Co1 N6 87.93(10) . . ?
Cl1 Co2 Cl2 113.72(4) . . ?
Cl1 Co2 Cl4 105.95(4) . . ?
Cl2 Co2 Cl4 110.84(4) . . ?
Cl1 Co2 Cl3 110.33(4) . . ?
Cl2 Co2 Cl3 102.44(4) . . ?
Cl4 Co2 Cl3 113.76(4) . . ?
C34 N4 C30 117.7(3) . . ?
C34 N4 Co1 130.8(2) . . ?
C30 N4 Co1 111.5(2) . . ?
C23 N5 C19 118.6(3) . . ?
C23 N5 Co1 128.3(2) . . ?
C19 N5 Co1 112.4(2) . . ?
C12 N6 C8 117.4(3) . . ?
C12 N6 Co1 129.4(2) . . ?
C8 N6 Co1 110.8(2) . . ?
C29 N3 C3 120.5(3) . . ?
C29 N3 Co1 116.4(2) . . ?
C3 N3 Co1 122.2(2) . . ?
N3 C29 C30 118.4(3) . . ?
N3 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
N4 C30 C31 122.7(3) . . ?
N4 C30 C29 115.2(3) . . ?
C31 C30 C29 121.8(3) . . ?
N4 C34 C33 123.3(3) . . ?
N4 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C32 C33 C34 118.1(3) . . ?
C32 C33 C35 119.0(3) . . ?
C34 C33 C35 122.9(3) . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
O1 C35 N8 124.4(3) . . ?
O1 C35 C33 119.6(3) . . ?
N8 C35 C33 115.9(3) . . ?
C35 N8 C36 125.3(3) . . ?
C35 N8 H43 117.4 . . ?
C36 N8 H43 117.4 . . ?
N8 C36 C37 106.8(3) . . ?
N8 C36 C39 109.5(3) . . ?
C37 C36 C39 110.0(3) . . ?
N8 C36 C38 110.2(3) . . ?
C37 C36 C38 109.2(3) . . ?
C39 C36 C38 111.0(3) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C3 C4 112.0(3) . . ?
N3 C3 C2 106.9(3) . . ?
C4 C3 C2 111.2(3) . . ?
N3 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
C1 C2 C3 113.7(3) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 C6 107.7(3) . . ?
C2 C1 C6 110.7(3) . . ?
N1 C1 H1 108.9 . . ?
C2 C1 H1 108.9 . . ?
C6 C1 H1 108.9 . . ?
C5 C6 C1 113.6(3) . . ?
C5 C6 H6A 108.8 . . ?
C1 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C5 C4 107.1(3) . . ?
N2 C5 C6 111.1(3) . . ?
C4 C5 C6 111.5(3) . . ?
N2 C5 H5 109.0 . . ?
C4 C5 H5 109.0 . . ?
C6 C5 H5 109.0 . . ?
C3 C4 C5 113.6(3) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C18 N2 C5 121.1(3) . . ?
C18 N2 Co1 116.2(2) . . ?
C5 N2 Co1 122.6(2) . . ?
N2 C18 C19 117.8(3) . . ?
N2 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
N5 C19 C20 122.0(3) . . ?
N5 C19 C18 114.8(3) . . ?
C20 C19 C18 123.2(3) . . ?
N5 C23 C22 122.8(3) . . ?
N5 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 C24 119.7(3) . . ?
C23 C22 C24 121.8(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
O2 C24 N7 125.2(3) . . ?
O2 C24 C22 120.4(3) . . ?
N7 C24 C22 114.4(3) . . ?
C24 N7 C25 127.4(3) . . ?
C24 N7 H42 116.3 . . ?
C25 N7 H42 116.3 . . ?
N7 C25 C28 111.2(3) . . ?
N7 C25 C26 105.2(3) . . ?
C28 C25 C26 109.3(3) . . ?
N7 C25 C27 108.5(3) . . ?
C28 C25 C27 111.2(3) . . ?
C26 C25 C27 111.3(3) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C1 121.0(3) . . ?
C7 N1 Co1 116.8(2) . . ?
C1 N1 Co1 122.2(2) . . ?
N1 C7 C8 117.5(3) . . ?
N1 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N6 C8 C9 122.5(3) . . ?
N6 C8 C7 114.1(3) . . ?
C9 C8 C7 123.4(3) . . ?
N6 C12 C11 124.1(3) . . ?
N6 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C13 126.1(3) . . ?
C12 C11 C13 116.2(3) . . ?
O3 C13 N9 124.6(3) . . ?
O3 C13 C11 118.8(3) . . ?
N9 C13 C11 116.6(3) . . ?
C13 N9 C16 125.2(3) . . ?
C13 N9 H44 117.4 . . ?
C16 N9 H44 117.4 . . ?
N9 C16 C15 105.9(3) . . ?
N9 C16 C17 110.8(3) . . ?
C15 C16 C17 109.2(3) . . ?
N9 C16 C14 109.1(3) . . ?
C15 C16 C14 110.4(3) . . ?
C17 C16 C14 111.2(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
O4B C40 H40A 109.5 . . ?
O4B C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4B C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O5 H45 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1527922'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H51 Co N9 Na O4, 3(C24 H20 B)'
_chemical_formula_sum            'C111 H111 B3 Co N9 Na O4'
_chemical_formula_weight         1749.43

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'
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'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, z+1/2'
'-x+y, -x, z'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'

_cell_length_a                   23.7294(15)
_cell_length_b                   23.7294(15)
_cell_length_c                   34.604(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16875(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      21.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_F_000             5550
_exptl_transmission_factor_min   0.694
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.474
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.388
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 This compound crystallizes with solvent disorder which was removed 
using SQUEEZE; removing density associated with 73.81 electrons 
(219.5 cubic angstrom) per asymmetric unit. Attempts to model the 
disorder as two acetonitrile molecules (one at 0.333 occupancy, 
one at 0.666 occupancy) and one diethyl ether molceule (at 0.25 
occupancy) were moderately successful, but this led to a 
disproportionate number of alerts in the checkcif due to 
overparameterization. Three acetonitriles and 0.75 ethers 
corresponds roughly to 97.5 electrons (275 cubic angstrom,assuming 
25 cubic angstrom per atom), so the solvent content in the explicit 
model is too high, but attempts to further refine significantly 
alter the model. While this model has a lower R value (0.0583) 
but is not a statistical enhancement of the one using the SQUEEZE 
protocol.
;

# start Validation Reply Form
_vrf_PLAT606_shelx               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE:  
This compound crystallizes with solvent disorder which was removed 
using SQUEEZE; removing density associated with 73.81 electrons 
(219.5 cubic angstrom) per asymmetric unit. Attempts to model the 
disorder as two acetonitrile molecules (one at 0.333 occupancy, 
one at 0.666 occupancy) and one diethyl ether molceule (at 0.25 
occupancy) were moderately successful, but this led to a 
disproportionate number of alerts in the checkcif due to 
overparameterization. Three acetonitriles and 0.75 ethers 
corresponds roughly to 97.5 electrons (275 cubic angstrom,assuming 
25 cubic angstrom per atom), so the solvent content in the explicit 
model is too high, but attempts to further refine significantly 
alter the model. While this model has a lower R value (0.0583) 
but is not a statistical enhancement of the one using the SQUEEZE 
protocol.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            170785
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         24.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             6429
_reflns_number_gt                5536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.948

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
'Refined as a 2-component inversion twin., Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6429
_refine_ls_number_parameters     395
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C24 C 0.1557(3) 0.8795(3) 0.95255(18) 0.0506(14) Uani 1 1 d . . . . .
H24 H 0.1768 0.8893 0.9288 0.061 Uiso 1 1 calc R U . . .
N2 N 0.59895(19) 1.26363(19) 0.68210(11) 0.0355(9) Uani 1 1 d . . . . .
C21 C 0.0939(3) 0.8558(3) 1.02199(19) 0.0598(17) Uani 1 1 d . . . . .
H21 H 0.0728 0.8470 1.0457 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1188(4) 0.9174(3) 1.00552(19) 0.0621(17) Uani 1 1 d . . . . .
H22 H 0.1151 0.9500 1.0180 0.075 Uiso 1 1 calc R U . . .
C23 C 0.1482(3) 0.9280(3) 0.9714(2) 0.0649(18) Uani 1 1 d . . . . .
H23 H 0.1643 0.9684 0.9597 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5537(2) 1.2014(2) 0.73862(14) 0.0334(11) Uani 1 1 d . . . . .
C25 C 0.6118(2) 1.2374(2) 0.79526(14) 0.0329(11) Uani 1 1 d . . . . .
H25 H 0.6485 1.2681 0.8086 0.040 Uiso 1 1 calc R U . . .
O1 O 0.6084(2) 1.2344(2) 0.87560(11) 0.0553(11) Uani 1 1 d . . . . .
N3 N 0.60785(19) 1.24755(19) 0.75758(12) 0.0324(9) Uani 1 1 d . . . . .
C26 C 0.5654(2) 1.1846(2) 0.81587(15) 0.0379(12) Uani 1 1 d . . . . .
C28 C 0.5048(3) 1.1482(3) 0.75717(17) 0.0449(13) Uani 1 1 d . . . . .
H28 H 0.4683 1.1183 0.7434 0.054 Uiso 1 1 calc R U . . .
C27 C 0.5096(3) 1.1390(3) 0.79580(16) 0.0470(14) Uani 1 1 d . . . . .
H27 H 0.4766 1.1032 0.8085 0.056 Uiso 1 1 calc R U . . .
C30 C 0.5545(2) 1.2116(2) 0.69651(15) 0.0378(12) Uani 1 1 d . . . . .
H30 H 0.5225 1.1799 0.6808 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6053(3) 1.2713(3) 0.63967(15) 0.0441(13) Uani 1 1 d . . . . .
H36 H 0.5682 1.2338 0.6276 0.053 Uiso 1 1 calc R U . . .
N1 N 0.5520(3) 1.1259(3) 0.87537(17) 0.0716(17) Uani 1 1 d . . . . .
H38 H 0.5326 1.0922 0.8607 0.086 Uiso 1 1 calc R U . . .
C31 C 0.5764(3) 1.1837(3) 0.85872(16) 0.0440(13) Uani 1 1 d . . . . .
C37 C 0.6673(3) 1.2727(3) 0.62742(15) 0.0437(13) Uani 1 1 d . . . . .
H37A H 0.6673 1.2688 0.5995 0.052 Uiso 1 1 calc R U . . .
H37B H 0.6677 1.2353 0.6384 0.052 Uiso 1 1 calc R U . . .
Na1 Na 0.6667 1.3333 0.90121(12) 0.0659(12) Uani 1 3 d S T P . .
O2 O 0.640(3) 1.327(7) 0.9657(7) 0.20(3) Uani 0.3333 1 d . . P . .
C32 C 0.5554(5) 1.1146(5) 0.9171(3) 0.106(3) Uani 1 1 d . . . . .
C34 C 0.6276(5) 1.1493(5) 0.9306(2) 0.095(3) Uani 1 1 d . . . . .
H34A H 0.6508 1.1326 0.9164 0.143 Uiso 1 1 calc R U . . .
H34B H 0.6293 1.1416 0.9577 0.143 Uiso 1 1 calc R U . . .
H34C H 0.6472 1.1953 0.9261 0.143 Uiso 1 1 calc R U . . .
C35 C 0.5195(5) 1.1402(8) 0.9401(3) 0.165(7) Uani 1 1 d . . . . .
H35A H 0.4748 1.1187 0.9322 0.248 Uiso 1 1 calc R U . . .
H35B H 0.5389 1.1862 0.9358 0.248 Uiso 1 1 calc R U . . .
H35C H 0.5220 1.1323 0.9671 0.248 Uiso 1 1 calc R U . . .
C33 C 0.5370(8) 1.0379(7) 0.9178(5) 0.208(9) Uani 1 1 d . . . . .
H33A H 0.5666 1.0324 0.9014 0.311 Uiso 1 1 calc R U . . .
H33B H 0.4933 1.0108 0.9087 0.311 Uiso 1 1 calc R U . . .
H33C H 0.5406 1.0256 0.9437 0.311 Uiso 1 1 calc R U . . .
Co1 Co 0.6667 1.3333 0.72094(3) 0.0301(3) Uani 1 3 d S T P . .
C19 C 0.1331(3) 0.8181(3) 0.96771(16) 0.0430(13) Uani 1 1 d . . . . .
C7 C 0.1326(2) 0.7034(3) 0.97301(15) 0.0406(12) Uani 1 1 d . . . . .
C12 C 0.1026(3) 0.6369(3) 0.96198(17) 0.0471(14) Uani 1 1 d . . . . .
H12 H 0.0857 0.6256 0.9371 0.057 Uiso 1 1 calc R U . . .
B1 B 0.1396(3) 0.7611(3) 0.9444(2) 0.0442(15) Uani 1 1 d . . . . .
C11 C 0.0972(3) 0.5886(3) 0.98616(19) 0.0576(16) Uani 1 1 d . . . . .
H11 H 0.0765 0.5457 0.9776 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0809(3) 0.7330(3) 0.91199(17) 0.0462(14) Uani 1 1 d . . . . .
C9 C 0.1543(3) 0.6672(3) 1.03433(17) 0.0509(14) Uani 1 1 d . . . . .
H9 H 0.1732 0.6781 1.0587 0.061 Uiso 1 1 calc R U . . .
C8 C 0.1590(3) 0.7150(3) 1.01107(17) 0.0474(13) Uani 1 1 d . . . . .
H8 H 0.1806 0.7575 1.0203 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1003(3) 0.8075(3) 1.00307(18) 0.0499(14) Uani 1 1 d . . . . .
H20 H 0.0822 0.7665 1.0144 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1226(3) 0.6035(4) 1.02334(18) 0.0581(17) Uani 1 1 d . . . . .
H10 H 0.1182 0.5710 1.0402 0.070 Uiso 1 1 calc R U . . .
C18 C 0.0155(3) 0.6884(3) 0.9228(2) 0.0630(17) Uani 1 1 d . . . . .
H18 H 0.0071 0.6745 0.9484 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2191(4) 0.7519(4) 0.8936(2) 0.0702(19) Uani 1 1 d . . . . .
H6 H 0.1827 0.7155 0.8837 0.084 Uiso 1 1 calc R U . . .
C2 C 0.2690(3) 0.8410(3) 0.9380(2) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.2663 0.8643 0.9588 0.086 Uiso 1 1 calc R U . . .
C1 C 0.2107(3) 0.7881(3) 0.92428(19) 0.0546(16) Uani 1 1 d . . . . .
C3 C 0.3289(4) 0.8606(4) 0.9230(3) 0.087(3) Uani 1 1 d . . . . .
H3 H 0.3655 0.8972 0.9325 0.105 Uiso 1 1 calc R U . . .
C17 C -0.0366(3) 0.6644(3) 0.8969(3) 0.072(2) Uani 1 1 d . . . . .
H17 H -0.0781 0.6333 0.9049 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3342(5) 0.8243(8) 0.8927(4) 0.131(5) Uani 1 1 d . . . . .
H4 H 0.3748 0.8369 0.8820 0.157 Uiso 1 1 calc R U . . .
C14 C 0.0876(3) 0.7547(3) 0.8748(2) 0.0678(18) Uani 1 1 d . . . . .
H14 H 0.1287 0.7860 0.8663 0.081 Uiso 1 1 calc R U . . .
C16 C -0.0258(4) 0.6873(4) 0.8595(3) 0.092(3) Uani 1 1 d . . . . .
H16 H -0.0600 0.6720 0.8419 0.110 Uiso 1 1 calc R U . . .
C15 C 0.0343(5) 0.7315(4) 0.8487(2) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.0415 0.7476 0.8235 0.108 Uiso 1 1 calc R U . . .
C5 C 0.2789(5) 0.7693(6) 0.8785(3) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.2827 0.7446 0.8588 0.117 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C24 C19 1.380(8) . ?
C24 C23 1.409(9) . ?
N2 C30 1.259(6) . ?
N2 C36 1.478(7) . ?
N2 Co1 2.113(4) . ?
C21 C22 1.394(10) . ?
C21 C20 1.394(9) . ?
C22 C23 1.329(9) . ?
C29 N3 1.369(6) . ?
C29 C28 1.374(7) . ?
C29 C30 1.476(7) . ?
C25 N3 1.338(6) . ?
C25 C26 1.383(7) . ?
O1 C31 1.204(7) . ?
O1 Na1 2.229(5) . ?
N3 Co1 2.204(4) . ?
C26 C27 1.405(8) . ?
C26 C31 1.507(7) . ?
C28 C27 1.368(8) . ?
C36 C37 1.514(8) . ?
C36 C37 1.517(8) 4_575 ?
N1 C31 1.325(8) . ?
N1 C32 1.477(10) . ?
C37 C36 1.517(8) 2_775 ?
Na1 O1 2.229(5) 4_575 ?
Na1 O1 2.229(5) 2_775 ?
Na1 O2 2.30(3) . ?
Na1 O2 2.30(3) 2_775 ?
Na1 O2 2.30(3) 4_575 ?
O2 O2 0.97(8) 2_775 ?
O2 O2 0.97(8) 4_575 ?
C32 C35 1.500(16) . ?
C32 C34 1.556(13) . ?
C32 C33 1.65(2) . ?
Co1 N2 2.113(4) 2_775 ?
Co1 N2 2.113(4) 4_575 ?
Co1 N3 2.204(4) 4_575 ?
Co1 N3 2.204(4) 2_775 ?
C19 C20 1.403(8) . ?
C19 B1 1.647(9) . ?
C7 C12 1.421(8) . ?
C7 C8 1.426(7) . ?
C7 B1 1.629(8) . ?
C12 C11 1.374(8) . ?
B1 C1 1.631(9) . ?
B1 C13 1.647(8) . ?
C11 C10 1.389(9) . ?
C13 C14 1.364(9) . ?
C13 C18 1.422(9) . ?
C9 C8 1.349(8) . ?
C9 C10 1.364(9) . ?
C18 C17 1.396(9) . ?
C6 C5 1.368(12) . ?
C6 C1 1.440(11) . ?
C2 C3 1.358(11) . ?
C2 C1 1.406(9) . ?
C3 C4 1.402(16) . ?
C17 C16 1.379(11) . ?
C4 C5 1.399(17) . ?
C14 C15 1.424(10) . ?
C16 C15 1.334(13) . ?

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
C19 C24 C23 123.0(6) . . ?
C30 N2 C36 119.9(4) . . ?
C30 N2 Co1 116.9(3) . . ?
C36 N2 Co1 123.0(3) . . ?
C22 C21 C20 120.4(6) . . ?
C23 C22 C21 118.0(6) . . ?
C22 C23 C24 121.7(7) . . ?
N3 C29 C28 122.4(5) . . ?
N3 C29 C30 114.4(4) . . ?
C28 C29 C30 123.2(5) . . ?
N3 C25 C26 124.7(5) . . ?
C31 O1 Na1 173.9(4) . . ?
C25 N3 C29 116.5(4) . . ?
C25 N3 Co1 131.1(3) . . ?
C29 N3 Co1 111.8(3) . . ?
C25 C26 C27 117.4(5) . . ?
C25 C26 C31 117.1(5) . . ?
C27 C26 C31 125.3(5) . . ?
C27 C28 C29 120.2(5) . . ?
C28 C27 C26 118.8(5) . . ?
N2 C30 C29 119.1(4) . . ?
N2 C36 C37 108.6(4) . . ?
N2 C36 C37 110.3(4) . 4_575 ?
C37 C36 C37 111.4(5) . 4_575 ?
C31 N1 C32 125.3(7) . . ?
O1 C31 N1 123.6(6) . . ?
O1 C31 C26 119.4(5) . . ?
N1 C31 C26 117.0(6) . . ?
C36 C37 C36 113.6(5) . 2_775 ?
O1 Na1 O1 105.23(16) 4_575 . ?
O1 Na1 O1 105.23(16) 4_575 2_775 ?
O1 Na1 O1 105.23(16) . 2_775 ?
O1 Na1 O2 104(3) 4_575 . ?
O1 Na1 O2 108(4) . . ?
O1 Na1 O2 127.3(14) 2_775 . ?
O1 Na1 O2 127.3(15) 4_575 2_775 ?
O1 Na1 O2 104(3) . 2_775 ?
O1 Na1 O2 108(3) 2_775 2_775 ?
O2 Na1 O2 24(2) . 2_775 ?
O1 Na1 O2 108(3) 4_575 4_575 ?
O1 Na1 O2 127.3(15) . 4_575 ?
O1 Na1 O2 104(3) 2_775 4_575 ?
O2 Na1 O2 24(2) . 4_575 ?
O2 Na1 O2 24(2) 2_775 4_575 ?
O2 O2 O2 60.00(10) 2_775 4_575 ?
O2 O2 Na1 77.8(10) 2_775 . ?
O2 O2 Na1 77.8(10) 4_575 . ?
N1 C32 C35 110.6(7) . . ?
N1 C32 C34 110.1(6) . . ?
C35 C32 C34 108.8(10) . . ?
N1 C32 C33 102.0(10) . . ?
C35 C32 C33 123.4(11) . . ?
C34 C32 C33 101.2(8) . . ?
N2 Co1 N2 83.88(17) 2_775 . ?
N2 Co1 N2 83.88(17) 2_775 4_575 ?
N2 Co1 N2 83.88(17) . 4_575 ?
N2 Co1 N3 145.43(16) 2_775 4_575 ?
N2 Co1 N3 120.91(16) . 4_575 ?
N2 Co1 N3 76.14(15) 4_575 4_575 ?
N2 Co1 N3 120.91(16) 2_775 . ?
N2 Co1 N3 76.14(15) . . ?
N2 Co1 N3 145.43(15) 4_575 . ?
N3 Co1 N3 90.21(15) 4_575 . ?
N2 Co1 N3 76.14(15) 2_775 2_775 ?
N2 Co1 N3 145.43(15) . 2_775 ?
N2 Co1 N3 120.90(16) 4_575 2_775 ?
N3 Co1 N3 90.21(15) 4_575 2_775 ?
N3 Co1 N3 90.21(15) . 2_775 ?
C24 C19 C20 114.1(5) . . ?
C24 C19 B1 122.2(5) . . ?
C20 C19 B1 123.5(5) . . ?
C12 C7 C8 112.9(5) . . ?
C12 C7 B1 123.6(5) . . ?
C8 C7 B1 123.4(5) . . ?
C11 C12 C7 123.3(6) . . ?
C7 B1 C1 103.9(5) . . ?
C7 B1 C19 112.2(5) . . ?
C1 B1 C19 113.0(5) . . ?
C7 B1 C13 111.3(5) . . ?
C1 B1 C13 111.7(5) . . ?
C19 B1 C13 104.9(4) . . ?
C12 C11 C10 120.4(6) . . ?
C14 C13 C18 114.1(5) . . ?
C14 C13 B1 124.9(6) . . ?
C18 C13 B1 120.6(6) . . ?
C8 C9 C10 122.3(6) . . ?
C9 C8 C7 123.1(6) . . ?
C21 C20 C19 122.8(6) . . ?
C9 C10 C11 117.9(6) . . ?
C17 C18 C13 123.2(7) . . ?
C5 C6 C1 122.3(9) . . ?
C3 C2 C1 124.7(9) . . ?
C2 C1 C6 114.4(7) . . ?
C2 C1 B1 124.7(6) . . ?
C6 C1 B1 120.3(6) . . ?
C2 C3 C4 118.5(9) . . ?
C16 C17 C18 119.3(7) . . ?
C5 C4 C3 120.3(9) . . ?
C13 C14 C15 122.6(7) . . ?
C15 C16 C17 119.2(7) . . ?
C16 C15 C14 121.3(8) . . ?
C6 C5 C4 119.6(10) . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.087 0.674 0.090 1317 592 ' '
2 -0.010 0.745 0.422 1316 592 ' '
3 0.092 0.408 0.585 1317 592 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1527923'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H51 Co N9 O3, C4 H10 O, 2(I3)'
_chemical_formula_sum            'C43 H61 Co I6 N9 O4'
_chemical_formula_weight         1588.33

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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   23.889(2)
_cell_length_b                   17.3157(15)
_cell_length_c                   13.5491(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.028(3)
_cell_angle_gamma                90
_cell_volume                     5583.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9537
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      23.26

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_F_000             3036
_exptl_transmission_factor_min   0.4971
_exptl_transmission_factor_max   0.7449
_exptl_crystal_size_max          0.845
_exptl_crystal_size_mid          0.518
_exptl_crystal_size_min          0.394
_exptl_absorpt_coefficient_mu    3.670
_shelx_estimated_absorpt_T_min   0.147
_shelx_estimated_absorpt_T_max   0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 During the data collection, an oversight led to less data acquisition (frames set
to 2 deg. rather than 0.5 deg.) Thus, the lower data to parameter ratio in this structure
leads to the B level error. Therefore, only one disagreeable frame is omitted. This is likely
the source of the large second WGHT parameter, which has been iteratively refined.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108194
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_max         23.269
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.792
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.792
_reflns_number_total             8012
_reflns_number_gt                6496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+155.0331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8012
_refine_ls_number_parameters     567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C72 C 0.6762(5) 0.2459(7) 0.8190(8) 0.028(3) Uani 1 1 d . . . . .
H72 H 0.6577 0.2890 0.7912 0.034 Uiso 1 1 calc R U . . .
N2 N 0.6818(4) 0.1079(5) 0.8370(6) 0.022(2) Uani 1 1 d . . . . .
C71 C 0.5990(5) 0.1592(7) 0.7499(8) 0.030(3) Uani 1 1 d . . . . .
H71 H 0.5776 0.1997 0.7221 0.036 Uiso 1 1 calc R U . . .
N4 N 0.5803(4) 0.0905(6) 0.7443(6) 0.025(2) Uani 1 1 d . . . . .
C70 C 0.5152(5) 0.0182(8) 0.6285(9) 0.035(3) Uani 1 1 d . . . . .
H70A H 0.5392 0.0328 0.5774 0.042 Uiso 1 1 calc R U . . .
H70B H 0.4766 0.0191 0.5993 0.042 Uiso 1 1 calc R U . . .
N6 N 0.5903(4) -0.0673(5) 0.6875(6) 0.026(2) Uani 1 1 d . . . . .
Co1 Co 0.63508(6) 0.00197(9) 0.79688(10) 0.0212(3) Uani 1 1 d . . . . .
C73 C 0.7082(5) -0.1362(6) 1.1069(8) 0.028(3) Uani 1 1 d . . . . .
H73 H 0.7190 -0.1621 1.1656 0.034 Uiso 1 1 calc R U . . .
N9 N 0.6757(4) -0.0586(5) 0.9296(6) 0.022(2) Uani 1 1 d . . . . .
O1 O 0.8240(4) -0.1871(5) 1.1093(7) 0.045(2) Uani 1 1 d . . . . .
N11 N 0.8454(4) -0.0676(6) 1.0630(9) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.8313 -0.0243 1.0420 0.051 Uiso 1 1 calc R U . . .
O4 O 0.8364(5) 0.9021(7) 0.4174(9) 0.068(3) Uani 1 1 d . . . . .
O2 O 0.8728(4) -0.0384(6) 0.7811(6) 0.044(2) Uani 1 1 d . . . . .
C75 C 0.9505(6) -0.0899(8) 0.6405(11) 0.046(4) Uani 1 1 d . . . . .
O3 O 0.8355(4) 0.1385(6) 0.9999(7) 0.052(3) Uani 1 1 d . . . . .
C77 C 0.8515(5) 0.2722(8) 1.1329(10) 0.040(3) Uani 1 1 d . . . . .
C6 C 0.7257(5) 0.2542(7) 0.8794(8) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.7411 0.3030 0.8913 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7517(5) 0.1904(6) 0.9214(8) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.7288(4) 0.1182(6) 0.8961(7) 0.018(2) Uani 1 1 d . . . . .
H8 H 0.7475 0.0746 0.9221 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6549(5) 0.1739(7) 0.8009(8) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.5216(5) 0.0769(7) 0.7103(8) 0.030(3) Uani 1 1 d . . . . .
H10 H 0.5052 0.1257 0.6851 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5299(5) -0.0642(7) 0.6625(8) 0.029(3) Uani 1 1 d . . . . .
H13 H 0.5197 -0.1000 0.6079 0.035 Uiso 1 1 calc R U . . .
N22 N 0.5665(4) -0.0326(6) 0.8770(7) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.5077(5) -0.0293(7) 0.8367(8) 0.031(3) Uani 1 1 d . . . . .
H17 H 0.4841 -0.0442 0.8891 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4982(5) -0.0869(7) 0.7519(9) 0.030(3) Uani 1 1 d . . . . .
H18A H 0.4583 -0.0899 0.7315 0.036 Uiso 1 1 calc R U . . .
H18B H 0.5106 -0.1376 0.7750 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4908(5) 0.0518(8) 0.8016(8) 0.032(3) Uani 1 1 d . . . . .
H19A H 0.4995 0.0881 0.8553 0.038 Uiso 1 1 calc R U . . .
H19B H 0.4505 0.0532 0.7843 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5787(5) -0.0696(6) 0.9574(8) 0.026(3) Uani 1 1 d . . . . .
H20 H 0.5503 -0.0875 0.9942 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6379(5) -0.0836(7) 0.9915(8) 0.028(3) Uani 1 1 d . . . . .
C22 C 0.6529(5) -0.1236(6) 1.0790(8) 0.029(3) Uani 1 1 d . . . . .
H22 H 0.6254 -0.1416 1.1178 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7291(5) -0.0731(6) 0.9584(8) 0.025(3) Uani 1 1 d . . . . .
H24 H 0.7557 -0.0577 0.9163 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6204(5) -0.1150(7) 0.6417(8) 0.026(3) Uani 1 1 d . . . . .
H25 H 0.6033 -0.1521 0.5995 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7486(5) -0.1097(6) 1.0468(8) 0.027(3) Uani 1 1 d . . . . .
C27 C 0.8090(5) -0.1251(7) 1.0740(8) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.9066(6) -0.0702(8) 1.0826(11) 0.046(4) Uani 1 1 d . . . . .
C29 C 0.9226(7) -0.0929(15) 1.1900(13) 0.099(8) Uani 1 1 d . . . . .
H29A H 0.9075 -0.0559 1.2333 0.149 Uiso 1 1 calc R U . . .
H29B H 0.9628 -0.0940 1.2022 0.149 Uiso 1 1 calc R U . . .
H29C H 0.9077 -0.1431 1.2023 0.149 Uiso 1 1 calc R U . . .
C30 C 0.9300(8) 0.0078(11) 1.0581(16) 0.086(5) Uani 1 1 d . . . . .
H30A H 0.9150 0.0465 1.0992 0.129 Uiso 1 1 calc R U . . .
H30B H 0.9196 0.0196 0.9898 0.129 Uiso 1 1 calc R U . . .
H30C H 0.9702 0.0069 1.0699 0.129 Uiso 1 1 calc R U . . .
C32 C 0.9309(7) -0.1275(10) 1.0163(12) 0.063(4) Uani 1 1 d . . . . .
H32A H 0.9168 -0.1780 1.0294 0.094 Uiso 1 1 calc R U . . .
H32B H 0.9711 -0.1274 1.0283 0.094 Uiso 1 1 calc R U . . .
H32C H 0.9205 -0.1141 0.9484 0.094 Uiso 1 1 calc R U . . .
C33 C 0.7560(5) -0.0387(7) 0.7252(8) 0.025(3) Uani 1 1 d . . . . .
H33 H 0.7697 0.0030 0.7633 0.030 Uiso 1 1 calc R U . . .
C34 C 0.7950(5) -0.0860(7) 0.6808(8) 0.031(3) Uani 1 1 d . . . . .
C37 C 0.8096(8) 0.9780(12) 0.394(2) 0.139(12) Uani 1 1 d D . . . .
H37A H 0.7922 0.9764 0.3264 0.167 Uiso 1 1 calc R U . . .
H37B H 0.7800 0.9860 0.4373 0.167 Uiso 1 1 calc R U . . .
C38 C 0.8071(8) 0.8438(15) 0.3623(14) 0.095(7) Uani 1 1 d . . . . .
H38A H 0.7700 0.8374 0.3851 0.114 Uiso 1 1 calc R U . . .
H38B H 0.8027 0.8581 0.2928 0.114 Uiso 1 1 calc R U . . .
C40 C 0.8371(9) 0.7749(12) 0.3741(14) 0.087(6) Uani 1 1 d . . . . .
H40A H 0.8173 0.7348 0.3365 0.130 Uiso 1 1 calc R U . . .
H40B H 0.8410 0.7608 0.4429 0.130 Uiso 1 1 calc R U . . .
H40C H 0.8737 0.7815 0.3510 0.130 Uiso 1 1 calc R U . . .
C42 C 0.8557(5) -0.0704(7) 0.7028(9) 0.033(3) Uani 1 1 d . . . . .
N23 N 0.8892(4) -0.0959(6) 0.6355(8) 0.042(3) Uani 1 1 d . . . . .
H23 H 0.8730 -0.1181 0.5839 0.050 Uiso 1 1 calc R U . . .
C44 C 0.9675(6) -0.1313(10) 0.5470(13) 0.066(5) Uani 1 1 d . . . . .
H44A H 1.0076 -0.1296 0.5459 0.099 Uiso 1 1 calc R U . . .
H44B H 0.9502 -0.1060 0.4891 0.099 Uiso 1 1 calc R U . . .
H44C H 0.9553 -0.1842 0.5477 0.099 Uiso 1 1 calc R U . . .
C45 C 0.9683(7) -0.0065(10) 0.6417(13) 0.066(5) Uani 1 1 d . . . . .
H45A H 1.0086 -0.0035 0.6459 0.098 Uiso 1 1 calc R U . . .
H45B H 0.9548 0.0189 0.6979 0.098 Uiso 1 1 calc R U . . .
H45C H 0.9529 0.0183 0.5820 0.098 Uiso 1 1 calc R U . . .
C46 C 0.9753(7) -0.1324(12) 0.7344(15) 0.090(7) Uani 1 1 d . . . . .
H46A H 1.0155 -0.1281 0.7397 0.135 Uiso 1 1 calc R U . . .
H46B H 0.9648 -0.1859 0.7303 0.135 Uiso 1 1 calc R U . . .
H46C H 0.9610 -0.1097 0.7917 0.135 Uiso 1 1 calc R U . . .
C47 C 0.7733(5) -0.1490(7) 0.6249(9) 0.031(3) Uani 1 1 d . . . . .
H47 H 0.7971 -0.1837 0.5970 0.037 Uiso 1 1 calc R U . . .
C48 C 0.7165(5) -0.1583(7) 0.6125(8) 0.028(3) Uani 1 1 d . . . . .
H48 H 0.7015 -0.1985 0.5729 0.034 Uiso 1 1 calc R U . . .
C49 C 0.6811(5) -0.1101(6) 0.6568(8) 0.022(3) Uani 1 1 d . . . . .
N20 N 0.7010(4) -0.0505(5) 0.7156(6) 0.023(2) Uani 1 1 d . . . . .
C51 C 0.8025(5) 0.1923(7) 0.9940(9) 0.030(3) Uani 1 1 d . . . . .
N27 N 0.8069(4) 0.2559(6) 1.0524(7) 0.035(3) Uani 1 1 d . . . . .
H27 H 0.7811 0.2904 1.0418 0.042 Uiso 1 1 calc R U . . .
C53 C 0.8344(7) 0.3499(8) 1.1767(11) 0.060(4) Uani 1 1 d . . . . .
H53A H 0.8616 0.3644 1.2298 0.091 Uiso 1 1 calc R U . . .
H53B H 0.7982 0.3449 1.2015 0.091 Uiso 1 1 calc R U . . .
H53C H 0.8329 0.3888 1.1261 0.091 Uiso 1 1 calc R U . . .
C54 C 0.8526(6) 0.2092(9) 1.2111(11) 0.054(4) Uani 1 1 d . . . . .
H54A H 0.8820 0.2197 1.2622 0.081 Uiso 1 1 calc R U . . .
H54B H 0.8593 0.1602 1.1812 0.081 Uiso 1 1 calc R U . . .
H54C H 0.8171 0.2078 1.2393 0.081 Uiso 1 1 calc R U . . .
C55 C 0.9070(6) 0.2784(11) 1.0883(13) 0.071(5) Uani 1 1 d . . . . .
H55A H 0.9363 0.2882 1.1399 0.107 Uiso 1 1 calc R U . . .
H55B H 0.9054 0.3200 1.0414 0.107 Uiso 1 1 calc R U . . .
H55C H 0.9146 0.2309 1.0555 0.107 Uiso 1 1 calc R U . . .
C36 C 0.8453(8) 1.0398(11) 0.4026(17) 0.092(6) Uani 1 1 d D . . . .
H36A H 0.8247 1.0864 0.3867 0.138 Uiso 1 1 calc R U . . .
H36B H 0.8740 1.0336 0.3579 0.138 Uiso 1 1 calc R U . . .
H36C H 0.8623 1.0427 0.4694 0.138 Uiso 1 1 calc R U . . .
I1 I 0.61566(3) 0.33876(4) 0.56675(6) 0.0305(2) Uani 1 1 d . . . . .
I2 I 0.71089(4) 0.42047(5) 0.66504(6) 0.0406(2) Uani 1 1 d . . . . .
I3 I 0.35465(3) 0.07428(5) 0.60569(6) 0.0360(2) Uani 1 1 d . . . . .
I4 I 0.36894(4) 0.23352(5) 0.67410(6) 0.0460(3) Uani 1 1 d . . . . .
I5 I 0.34344(4) -0.07754(6) 0.51489(8) 0.0539(3) Uani 1 1 d . . . . .
I6 I 0.51862(4) 0.25449(5) 0.47385(8) 0.0485(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C72 C9 1.361(16) . ?
C72 C6 1.384(17) . ?
C72 H72 0.9300 . ?
N2 C8 1.332(14) . ?
N2 C9 1.380(14) . ?
N2 Co1 2.191(9) . ?
C71 N4 1.270(15) . ?
C71 C9 1.470(17) . ?
C71 H71 0.9300 . ?
N4 C10 1.457(15) . ?
N4 Co1 2.098(9) . ?
C70 C10 1.501(16) . ?
C70 C13 1.531(18) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
N6 C25 1.287(14) . ?
N6 C13 1.454(15) . ?
N6 Co1 2.122(9) . ?
Co1 N22 2.128(9) . ?
Co1 N20 2.196(9) . ?
Co1 N9 2.229(9) . ?
C73 C22 1.361(17) . ?
C73 C26 1.394(16) . ?
C73 H73 0.9300 . ?
N9 C24 1.325(14) . ?
N9 C21 1.356(14) . ?
O1 C27 1.218(14) . ?
N11 C27 1.340(16) . ?
N11 C28 1.462(17) . ?
N11 H11 0.8600 . ?
O4 C38 1.41(2) . ?
O4 C37 1.49(2) . ?
O2 C42 1.235(15) . ?
C75 N23 1.463(17) . ?
C75 C45 1.51(2) . ?
C75 C44 1.54(2) . ?
C75 C46 1.54(2) . ?
O3 C51 1.218(14) . ?
C77 N27 1.483(16) . ?
C77 C55 1.509(19) . ?
C77 C54 1.520(19) . ?
C77 C53 1.539(19) . ?
C6 C7 1.368(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(15) . ?
C7 C51 1.494(17) . ?
C8 H8 0.9300 . ?
C10 C19 1.557(15) . ?
C10 H10 0.9800 . ?
C13 C18 1.535(15) . ?
C13 H13 0.9800 . ?
N22 C20 1.276(14) . ?
N22 C17 1.462(15) . ?
C17 C18 1.523(16) . ?
C17 C19 1.525(17) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.468(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(16) . ?
C22 H22 0.9300 . ?
C24 C26 1.399(16) . ?
C24 H24 0.9300 . ?
C25 C49 1.450(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.480(17) . ?
C28 C32 1.49(2) . ?
C28 C30 1.51(2) . ?
C28 C29 1.52(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N20 1.324(14) . ?
C33 C34 1.415(16) . ?
C33 H33 0.9300 . ?
C34 C47 1.402(17) . ?
C34 C42 1.477(17) . ?
C37 C36 1.366(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C40 1.39(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 N23 1.340(16) . ?
N23 H23 0.8600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.363(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.365(15) . ?
C48 H48 0.9300 . ?
C49 N20 1.363(14) . ?
C51 N27 1.356(15) . ?
N27 H27 0.8600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
I1 I2 2.9018(13) . ?
I1 I6 2.9284(13) . ?
I3 I5 2.9048(14) . ?
I3 I4 2.9194(13) . ?

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
C9 C72 C6 119.2(11) . . ?
C9 C72 H72 120.4 . . ?
C6 C72 H72 120.4 . . ?
C8 N2 C9 116.4(9) . . ?
C8 N2 Co1 130.2(7) . . ?
C9 N2 Co1 113.2(7) . . ?
N4 C71 C9 119.4(10) . . ?
N4 C71 H71 120.3 . . ?
C9 C71 H71 120.3 . . ?
C71 N4 C10 119.5(10) . . ?
C71 N4 Co1 117.3(8) . . ?
C10 N4 Co1 123.0(8) . . ?
C10 C70 C13 113.8(10) . . ?
C10 C70 H70A 108.8 . . ?
C13 C70 H70A 108.8 . . ?
C10 C70 H70B 108.8 . . ?
C13 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C25 N6 C13 119.7(10) . . ?
C25 N6 Co1 115.5(8) . . ?
C13 N6 Co1 124.7(7) . . ?
N4 Co1 N6 85.1(4) . . ?
N4 Co1 N22 83.9(4) . . ?
N6 Co1 N22 80.4(3) . . ?
N4 Co1 N2 76.2(4) . . ?
N6 Co1 N2 149.5(3) . . ?
N22 Co1 N2 120.5(3) . . ?
N4 Co1 N20 125.8(3) . . ?
N6 Co1 N20 75.8(3) . . ?
N22 Co1 N20 139.2(4) . . ?
N2 Co1 N20 95.7(3) . . ?
N4 Co1 N9 146.3(3) . . ?
N6 Co1 N9 117.0(3) . . ?
N22 Co1 N9 75.9(3) . . ?
N2 Co1 N9 91.0(3) . . ?
N20 Co1 N9 86.0(3) . . ?
C22 C73 C26 119.4(11) . . ?
C22 C73 H73 120.3 . . ?
C26 C73 H73 120.3 . . ?
C24 N9 C21 115.7(10) . . ?
C24 N9 Co1 131.8(7) . . ?
C21 N9 Co1 112.5(8) . . ?
C27 N11 C28 127.3(11) . . ?
C27 N11 H11 116.4 . . ?
C28 N11 H11 116.4 . . ?
C38 O4 C37 109.6(16) . . ?
N23 C75 C45 110.4(12) . . ?
N23 C75 C44 105.3(12) . . ?
C45 C75 C44 111.1(13) . . ?
N23 C75 C46 108.4(12) . . ?
C45 C75 C46 111.2(14) . . ?
C44 C75 C46 110.2(13) . . ?
N27 C77 C55 108.7(11) . . ?
N27 C77 C54 110.1(11) . . ?
C55 C77 C54 111.6(13) . . ?
N27 C77 C53 104.6(11) . . ?
C55 C77 C53 111.3(13) . . ?
C54 C77 C53 110.3(11) . . ?
C7 C6 C72 119.7(11) . . ?
C7 C6 H6 120.1 . . ?
C72 C6 H6 120.1 . . ?
C6 C7 C8 117.9(11) . . ?
C6 C7 C51 124.8(11) . . ?
C8 C7 C51 117.3(10) . . ?
N2 C8 C7 123.9(10) . . ?
N2 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C72 C9 N2 122.7(11) . . ?
C72 C9 C71 123.6(11) . . ?
N2 C9 C71 113.5(10) . . ?
N4 C10 C70 112.1(9) . . ?
N4 C10 C19 107.6(9) . . ?
C70 C10 C19 111.9(10) . . ?
N4 C10 H10 108.4 . . ?
C70 C10 H10 108.4 . . ?
C19 C10 H10 108.4 . . ?
N6 C13 C70 107.6(9) . . ?
N6 C13 C18 110.8(10) . . ?
C70 C13 C18 111.1(10) . . ?
N6 C13 H13 109.1 . . ?
C70 C13 H13 109.1 . . ?
C18 C13 H13 109.1 . . ?
C20 N22 C17 118.6(9) . . ?
C20 N22 Co1 116.6(8) . . ?
C17 N22 Co1 123.8(7) . . ?
N22 C17 C18 109.3(10) . . ?
N22 C17 C19 111.9(10) . . ?
C18 C17 C19 110.5(10) . . ?
N22 C17 H17 108.4 . . ?
C18 C17 H17 108.4 . . ?
C19 C17 H17 108.4 . . ?
C17 C18 C13 112.0(9) . . ?
C17 C18 H18A 109.2 . . ?
C13 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C13 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17 C19 C10 112.0(9) . . ?
C17 C19 H19A 109.2 . . ?
C10 C19 H19A 109.2 . . ?
C17 C19 H19B 109.2 . . ?
C10 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N22 C20 C21 119.6(10) . . ?
N22 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N9 C21 C22 123.3(11) . . ?
N9 C21 C20 115.3(10) . . ?
C22 C21 C20 121.3(10) . . ?
C73 C22 C21 119.2(11) . . ?
C73 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N9 C24 C26 125.4(10) . . ?
N9 C24 H24 117.3 . . ?
C26 C24 H24 117.3 . . ?
N6 C25 C49 119.2(10) . . ?
N6 C25 H25 120.4 . . ?
C49 C25 H25 120.4 . . ?
C73 C26 C24 116.9(11) . . ?
C73 C26 C27 120.3(10) . . ?
C24 C26 C27 122.7(10) . . ?
O1 C27 N11 121.8(12) . . ?
O1 C27 C26 120.2(11) . . ?
N11 C27 C26 117.8(10) . . ?
N11 C28 C32 110.3(12) . . ?
N11 C28 C30 108.4(12) . . ?
C32 C28 C30 107.0(14) . . ?
N11 C28 C29 110.2(12) . . ?
C32 C28 C29 108.9(14) . . ?
C30 C28 C29 111.9(15) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N20 C33 C34 123.6(11) . . ?
N20 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C47 C34 C33 117.0(11) . . ?
C47 C34 C42 124.1(11) . . ?
C33 C34 C42 118.7(11) . . ?
C36 C37 O4 114.8(17) . . ?
C36 C37 H37A 108.6 . . ?
O4 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
O4 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?
C40 C38 O4 109.1(17) . . ?
C40 C38 H38A 109.9 . . ?
O4 C38 H38A 109.9 . . ?
C40 C38 H38B 109.9 . . ?
O4 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C42 N23 124.0(12) . . ?
O2 C42 C34 120.0(11) . . ?
N23 C42 C34 115.9(11) . . ?
C42 N23 C75 127.0(12) . . ?
C42 N23 H23 116.5 . . ?
C75 N23 H23 116.5 . . ?
C75 C44 H44A 109.5 . . ?
C75 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C75 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C75 C45 H45A 109.5 . . ?
C75 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C75 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C75 C46 H46A 109.5 . . ?
C75 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C75 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C34 118.5(11) . . ?
C48 C47 H47 120.8 . . ?
C34 C47 H47 120.8 . . ?
C47 C48 C49 121.4(11) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
N20 C49 C48 121.5(10) . . ?
N20 C49 C25 114.9(10) . . ?
C48 C49 C25 123.5(10) . . ?
C33 N20 C49 117.8(10) . . ?
C33 N20 Co1 129.4(8) . . ?
C49 N20 Co1 112.1(7) . . ?
O3 C51 N27 124.5(11) . . ?
O3 C51 C7 120.7(11) . . ?
N27 C51 C7 114.7(10) . . ?
C51 N27 C77 126.7(11) . . ?
C51 N27 H27 116.7 . . ?
C77 N27 H27 116.7 . . ?
C77 C53 H53A 109.5 . . ?
C77 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C77 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C77 C54 H54A 109.5 . . ?
C77 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C77 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C77 C55 H55A 109.5 . . ?
C77 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C77 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
I2 I1 I6 178.14(4) . . ?
I5 I3 I4 173.25(4) . . ?

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
C9 C71 N4 C10 169.0(9) . . . . ?
C9 C71 N4 Co1 -5.9(13) . . . . ?
C9 C72 C6 C7 -1.3(17) . . . . ?
C72 C6 C7 C8 4.0(16) . . . . ?
C72 C6 C7 C51 -174.9(10) . . . . ?
C9 N2 C8 C7 -0.8(14) . . . . ?
Co1 N2 C8 C7 -174.7(7) . . . . ?
C6 C7 C8 N2 -3.0(16) . . . . ?
C51 C7 C8 N2 175.9(9) . . . . ?
C6 C72 C9 N2 -2.7(16) . . . . ?
C6 C72 C9 C71 171.0(10) . . . . ?
C8 N2 C9 C72 3.7(15) . . . . ?
Co1 N2 C9 C72 178.6(8) . . . . ?
C8 N2 C9 C71 -170.6(9) . . . . ?
Co1 N2 C9 C71 4.4(11) . . . . ?
N4 C71 C9 C72 -173.4(10) . . . . ?
N4 C71 C9 N2 0.8(14) . . . . ?
C71 N4 C10 C70 128.8(11) . . . . ?
Co1 N4 C10 C70 -56.6(12) . . . . ?
C71 N4 C10 C19 -107.8(12) . . . . ?
Co1 N4 C10 C19 66.9(11) . . . . ?
C13 C70 C10 N4 70.3(13) . . . . ?
C13 C70 C10 C19 -50.7(13) . . . . ?
C25 N6 C13 C70 -120.9(11) . . . . ?
Co1 N6 C13 C70 59.2(11) . . . . ?
C25 N6 C13 C18 117.4(11) . . . . ?
Co1 N6 C13 C18 -62.4(12) . . . . ?
C10 C70 C13 N6 -69.7(12) . . . . ?
C10 C70 C13 C18 51.8(13) . . . . ?
C20 N22 C17 C18 -101.5(12) . . . . ?
Co1 N22 C17 C18 66.5(12) . . . . ?
C20 N22 C17 C19 135.9(10) . . . . ?
Co1 N22 C17 C19 -56.2(11) . . . . ?
N22 C17 C18 C13 -66.8(13) . . . . ?
C19 C17 C18 C13 56.7(13) . . . . ?
N6 C13 C18 C17 65.2(13) . . . . ?
C70 C13 C18 C17 -54.4(14) . . . . ?
N22 C17 C19 C10 66.9(12) . . . . ?
C18 C17 C19 C10 -55.1(13) . . . . ?
N4 C10 C19 C17 -71.1(12) . . . . ?
C70 C10 C19 C17 52.4(13) . . . . ?
C17 N22 C20 C21 171.0(10) . . . . ?
Co1 N22 C20 C21 2.1(13) . . . . ?
C24 N9 C21 C22 -1.5(15) . . . . ?
Co1 N9 C21 C22 179.4(9) . . . . ?
C24 N9 C21 C20 -178.0(9) . . . . ?
Co1 N9 C21 C20 2.9(12) . . . . ?
N22 C20 C21 N9 -3.5(15) . . . . ?
N22 C20 C21 C22 179.9(10) . . . . ?
C26 C73 C22 C21 -0.9(17) . . . . ?
N9 C21 C22 C73 2.7(17) . . . . ?
C20 C21 C22 C73 179.1(10) . . . . ?
C21 N9 C24 C26 -1.6(16) . . . . ?
Co1 N9 C24 C26 177.3(8) . . . . ?
C13 N6 C25 C49 171.2(10) . . . . ?
Co1 N6 C25 C49 -8.9(13) . . . . ?
C22 C73 C26 C24 -1.8(16) . . . . ?
C22 C73 C26 C27 -177.9(10) . . . . ?
N9 C24 C26 C73 3.2(17) . . . . ?
N9 C24 C26 C27 179.2(10) . . . . ?
C28 N11 C27 O1 5(2) . . . . ?
C28 N11 C27 C26 -178.3(12) . . . . ?
C73 C26 C27 O1 39.2(16) . . . . ?
C24 C26 C27 O1 -136.7(12) . . . . ?
C73 C26 C27 N11 -137.6(12) . . . . ?
C24 C26 C27 N11 46.5(16) . . . . ?
C27 N11 C28 C32 62.3(18) . . . . ?
C27 N11 C28 C30 179.2(14) . . . . ?
C27 N11 C28 C29 -58.0(19) . . . . ?
N20 C33 C34 C47 -0.8(16) . . . . ?
N20 C33 C34 C42 -175.6(10) . . . . ?
C38 O4 C37 C36 -151(2) . . . . ?
C37 O4 C38 C40 171.6(17) . . . . ?
C47 C34 C42 O2 -148.7(12) . . . . ?
C33 C34 C42 O2 25.7(17) . . . . ?
C47 C34 C42 N23 28.7(17) . . . . ?
C33 C34 C42 N23 -156.9(11) . . . . ?
O2 C42 N23 C75 -1(2) . . . . ?
C34 C42 N23 C75 -178.3(12) . . . . ?
C45 C75 N23 C42 -62.4(18) . . . . ?
C44 C75 N23 C42 177.6(13) . . . . ?
C46 C75 N23 C42 59.6(18) . . . . ?
C33 C34 C47 C48 3.5(16) . . . . ?
C42 C34 C47 C48 177.9(11) . . . . ?
C34 C47 C48 C49 -3.1(17) . . . . ?
C47 C48 C49 N20 -0.1(17) . . . . ?
C47 C48 C49 C25 176.6(11) . . . . ?
N6 C25 C49 N20 -3.8(15) . . . . ?
N6 C25 C49 C48 179.4(10) . . . . ?
C34 C33 N20 C49 -2.3(15) . . . . ?
C34 C33 N20 Co1 168.2(8) . . . . ?
C48 C49 N20 C33 2.8(15) . . . . ?
C25 C49 N20 C33 -174.2(9) . . . . ?
C48 C49 N20 Co1 -169.3(8) . . . . ?
C25 C49 N20 Co1 13.8(11) . . . . ?
C6 C7 C51 O3 -151.9(12) . . . . ?
C8 C7 C51 O3 29.3(16) . . . . ?
C6 C7 C51 N27 30.4(16) . . . . ?
C8 C7 C51 N27 -148.5(10) . . . . ?
O3 C51 N27 C77 0(2) . . . . ?
C7 C51 N27 C77 177.8(10) . . . . ?
C55 C77 N27 C51 63.2(17) . . . . ?
C54 C77 N27 C51 -59.2(16) . . . . ?
C53 C77 N27 C51 -177.7(12) . . . . ?

_refine_diff_density_max         3.247
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.195

_shelxl_version_number           2013-4

