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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_jfig1024
_database_code_depnum_ccdc_archive 'CCDC 1482910'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2014-07-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H52 Co N'
_chemical_formula_sum            'C41 H53 Co N'
_chemical_formula_weight         618.77
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3600(4)
_cell_length_b                   14.5680(4)
_cell_length_c                   19.8481(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.9218(15)
_cell_angle_gamma                90
_cell_volume                     3539.75(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0544 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.9206.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.989
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.123
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.504
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX Mo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7106
_reflns_number_total             8774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.013
_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)+(0.0360P)²+2.2965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C4(H4), C5(H5), C8(H8), C29(H29), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C3(H3), C22(H22), C15(H15), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C9(H9A,H9B,
 H9C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C31(H31A,H31B,H31C), C12(H12A,
 H12B,H12C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C),
 C38(H38A,H38B,H38C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.42154(2) 0.68787(2) 0.65410(2) 0.01029(6) Uani 1 1 d . . . . .
N1 N 0.26381(11) 0.70153(8) 0.82102(6) 0.0124(3) Uani 1 1 d . . . . .
C20 C 0.05634(12) 0.79566(10) 0.85090(7) 0.0120(3) Uani 1 1 d . . . . .
C14 C 0.19457(12) 0.69338(10) 0.70555(7) 0.0111(3) Uani 1 1 d . . . . .
C6 C 0.33426(13) 0.57558(10) 0.67216(7) 0.0118(3) Uani 1 1 d . . . . .
C11 C 0.24708(13) 0.51746(10) 0.63038(8) 0.0145(3) Uani 1 1 d . . . . .
H11 H 0.1888 0.5595 0.6081 0.017 Uiso 1 1 calc R . . . .
C7 C 0.30440(12) 0.65137(10) 0.71490(7) 0.0112(3) Uani 1 1 d . . . . .
C18 C 0.07913(12) 0.76688(10) 0.78169(7) 0.0114(3) Uani 1 1 d . . . . .
C1 C 0.33840(12) 0.66176(10) 0.78933(7) 0.0113(3) Uani 1 1 d . . . . .
C25 C 0.08778(13) 0.88357(11) 0.87575(8) 0.0150(3) Uani 1 1 d . . . . .
C35 C 0.54569(13) 0.75453(11) 0.61564(8) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.52590(13) 0.60863(10) 0.71856(7) 0.0131(3) Uani 1 1 d . . . . .
H4 H 0.6006 0.6050 0.7047 0.016 Uiso 1 1 calc R . . . .
C21 C -0.00101(13) 0.73556(11) 0.88883(8) 0.0163(3) Uani 1 1 d . . . . .
C17 C 0.00182(13) 0.78359(10) 0.72455(8) 0.0143(3) Uani 1 1 d . . . . .
H17 H -0.0645 0.8138 0.7300 0.017 Uiso 1 1 calc R . . . .
C2 C 0.44474(13) 0.63668(10) 0.82664(7) 0.0129(3) Uani 1 1 d . . . . .
C5 C 0.44635(13) 0.55597(10) 0.67478(7) 0.0131(3) Uani 1 1 d . . . . .
H5 H 0.4712 0.5148 0.6396 0.016 Uiso 1 1 calc R . . . .
C32 C 0.36686(13) 0.75989(10) 0.56264(7) 0.0149(3) Uani 1 1 d . . . . .
C19 C 0.17555(12) 0.72251(10) 0.77097(7) 0.0110(3) Uani 1 1 d . . . . .
C34 C 0.48784(14) 0.81655(11) 0.65382(8) 0.0177(3) Uani 1 1 d . . . . .
C16 C 0.02062(13) 0.75648(10) 0.65963(8) 0.0148(3) Uani 1 1 d . . . . .
H16 H -0.0328 0.7693 0.6216 0.018 Uiso 1 1 calc R . . . .
C3 C 0.52856(13) 0.61776(10) 0.79234(7) 0.0135(3) Uani 1 1 d . . . . .
H3 H 0.5977 0.6093 0.8191 0.016 Uiso 1 1 calc R . . . .
C36 C 0.47053(14) 0.71879(11) 0.56033(8) 0.0166(3) Uani 1 1 d . . . . .
C22 C -0.02845(14) 0.76570(12) 0.95128(8) 0.0202(3) Uani 1 1 d . . . . .
H22 H -0.0679 0.7262 0.9772 0.024 Uiso 1 1 calc R . . . .
C15 C 0.11618(13) 0.71111(10) 0.64974(7) 0.0136(3) Uani 1 1 d . . . . .
H15 H 0.1278 0.6925 0.6054 0.016 Uiso 1 1 calc R . . . .
C23 C 0.00115(14) 0.85214(12) 0.97572(8) 0.0211(4) Uani 1 1 d . . . . .
H23 H -0.0187 0.8718 1.0180 0.025 Uiso 1 1 calc R . . . .
C41 C 0.49867(17) 0.64999(13) 0.50896(9) 0.0289(4) Uani 1 1 d . . . . .
H41A H 0.5403 0.5994 0.5325 0.043 Uiso 1 1 calc GR . . . .
H41B H 0.5427 0.6798 0.4778 0.043 Uiso 1 1 calc GR . . . .
H41C H 0.4313 0.6260 0.4831 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.45585(13) 0.63756(11) 0.90396(7) 0.0169(3) Uani 1 1 d . . . . .
H8 H 0.4221 0.6958 0.9177 0.020 Uiso 1 1 calc R . . . .
C33 C 0.37743(13) 0.82000(10) 0.62076(8) 0.0153(3) Uani 1 1 d . . . . .
C10 C 0.39162(16) 0.55778(13) 0.92959(8) 0.0254(4) Uani 1 1 d . . . . .
H10A H 0.3157 0.5601 0.9076 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.3935 0.5628 0.9790 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.4246 0.4994 0.9186 0.038 Uiso 1 1 calc GR . . . .
C13 C 0.19616(15) 0.45462(12) 0.67976(9) 0.0235(4) Uani 1 1 d . . . . .
H13A H 0.2524 0.4137 0.7028 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.1378 0.4180 0.6543 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.1659 0.4922 0.7136 0.035 Uiso 1 1 calc GR . . . .
C9 C 0.57391(14) 0.63583(13) 0.93888(8) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.6081 0.5776 0.9288 0.036 Uiso 1 1 calc GR . . . .
H9B H 0.5751 0.6419 0.9882 0.036 Uiso 1 1 calc GR . . . .
H9C H 0.6144 0.6869 0.9221 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.05956(14) 0.91029(12) 0.93895(8) 0.0204(3) Uani 1 1 d . . . . .
H24 H 0.0808 0.9691 0.9568 0.025 Uiso 1 1 calc R . . . .
C29 C 0.15289(14) 0.94724(11) 0.83588(8) 0.0192(3) Uani 1 1 d . . . . .
H29 H 0.1417 0.9260 0.7875 0.023 Uiso 1 1 calc R . . . .
C26 C -0.03379(15) 0.63980(12) 0.86328(9) 0.0238(4) Uani 1 1 d . . . . .
H26 H -0.0033 0.6306 0.8196 0.029 Uiso 1 1 calc R . . . .
C30 C 0.11486(16) 1.04716(12) 0.83629(10) 0.0303(4) Uani 1 1 d . . . . .
H30A H 0.0360 1.0501 0.8215 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.1530 1.0833 0.8052 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.1313 1.0721 0.8824 0.045 Uiso 1 1 calc GR . . . .
C40 C 0.66617(15) 0.73642(15) 0.62711(11) 0.0346(5) Uani 1 1 d . . . . .
H40A H 0.6942 0.7462 0.6752 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.7030 0.7784 0.5990 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.6801 0.6729 0.6146 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.27493(15) 0.93938(13) 0.86168(10) 0.0288(4) Uani 1 1 d . . . . .
H31A H 0.2895 0.9636 0.9081 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.3165 0.9747 0.8319 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.2970 0.8748 0.8615 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.28969(16) 0.46061(13) 0.57502(9) 0.0279(4) Uani 1 1 d . . . . .
H12A H 0.3267 0.5010 0.5460 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.2284 0.4299 0.5474 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.3413 0.4145 0.5961 0.042 Uiso 1 1 calc GR . . . .
C37 C 0.26688(14) 0.74675(14) 0.51151(8) 0.0255(4) Uani 1 1 d . . . . .
H37A H 0.2499 0.6812 0.5069 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.2802 0.7713 0.4674 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.2052 0.7792 0.5267 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.53462(18) 0.86963(13) 0.71563(9) 0.0326(5) Uani 1 1 d . . . . .
H39A H 0.4760 0.8860 0.7420 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.5693 0.9257 0.7017 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.5891 0.8320 0.7436 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.0152(3) 0.56580(15) 0.91258(14) 0.0617(8) Uani 1 1 d . . . . .
H27A H 0.0949 0.5723 0.9202 0.093 Uiso 1 1 calc GR . . . .
H27B H -0.0041 0.5051 0.8933 0.093 Uiso 1 1 calc GR . . . .
H27C H -0.0136 0.5724 0.9559 0.093 Uiso 1 1 calc GR . . . .
C38 C 0.29155(16) 0.88328(12) 0.64082(10) 0.0268(4) Uani 1 1 d . . . . .
H38A H 0.2192 0.8614 0.6210 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.3033 0.9453 0.6241 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.2961 0.8845 0.6905 0.040 Uiso 1 1 calc GR . . . .
C28 C -0.15754(19) 0.63050(18) 0.84755(14) 0.0513(6) Uani 1 1 d . . . . .
H28A H -0.1900 0.6376 0.8896 0.077 Uiso 1 1 calc GR . . . .
H28B H -0.1760 0.5698 0.8279 0.077 Uiso 1 1 calc GR . . . .
H28C H -0.1862 0.6781 0.8150 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C6 2.0187(15) . ?
Co1 C7 2.0778(15) . ?
Co1 C35 2.0501(16) . ?
Co1 C4 2.0441(15) . ?
Co1 C5 1.9800(15) . ?
Co1 C32 2.1247(15) . ?
Co1 C34 2.0462(16) . ?
Co1 C36 2.0842(15) . ?
Co1 C33 2.0835(15) . ?
N1 C1 1.3196(19) . ?
N1 C19 1.4042(19) . ?
C20 C18 1.4997(19) . ?
C20 C25 1.408(2) . ?
C20 C21 1.408(2) . ?
C14 C7 1.477(2) . ?
C14 C19 1.4162(19) . ?
C14 C15 1.392(2) . ?
C6 C11 1.523(2) . ?
C6 C7 1.470(2) . ?
C6 C5 1.409(2) . ?
C11 C13 1.538(2) . ?
C11 C12 1.527(2) . ?
C7 C1 1.4869(19) . ?
C18 C17 1.400(2) . ?
C18 C19 1.398(2) . ?
C1 C2 1.463(2) . ?
C25 C24 1.403(2) . ?
C25 C29 1.520(2) . ?
C35 C34 1.432(2) . ?
C35 C36 1.435(2) . ?
C35 C40 1.499(2) . ?
C4 C5 1.441(2) . ?
C4 C3 1.466(2) . ?
C21 C22 1.400(2) . ?
C21 C26 1.520(2) . ?
C17 C16 1.398(2) . ?
C2 C3 1.344(2) . ?
C2 C8 1.522(2) . ?
C32 C36 1.421(2) . ?
C32 C33 1.440(2) . ?
C32 C37 1.499(2) . ?
C34 C33 1.431(2) . ?
C34 C39 1.497(2) . ?
C16 C15 1.391(2) . ?
C36 C41 1.504(2) . ?
C22 C23 1.380(3) . ?
C23 C24 1.384(2) . ?
C8 C10 1.533(2) . ?
C8 C9 1.527(2) . ?
C33 C38 1.501(2) . ?
C29 C30 1.530(2) . ?
C29 C31 1.529(3) . ?
C26 C27 1.524(3) . ?
C26 C28 1.524(3) . ?

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
C6 Co1 C7 42.03(6) . . ?
C6 Co1 C35 153.60(6) . . ?
C6 Co1 C4 74.80(6) . . ?
C6 Co1 C32 115.92(6) . . ?
C6 Co1 C34 165.21(6) . . ?
C6 Co1 C36 124.19(6) . . ?
C6 Co1 C33 133.01(6) . . ?
C7 Co1 C32 117.22(6) . . ?
C7 Co1 C36 152.30(6) . . ?
C7 Co1 C33 104.36(6) . . ?
C35 Co1 C7 162.69(6) . . ?
C35 Co1 C32 67.31(6) . . ?
C35 Co1 C36 40.60(6) . . ?
C35 Co1 C33 67.71(6) . . ?
C4 Co1 C7 85.53(6) . . ?
C4 Co1 C35 93.47(6) . . ?
C4 Co1 C32 155.87(6) . . ?
C4 Co1 C34 107.50(6) . . ?
C4 Co1 C36 116.43(6) . . ?
C4 Co1 C33 146.67(6) . . ?
C5 Co1 C6 41.24(6) . . ?
C5 Co1 C7 74.43(6) . . ?
C5 Co1 C35 115.75(6) . . ?
C5 Co1 C4 41.91(6) . . ?
C5 Co1 C32 132.71(6) . . ?
C5 Co1 C34 147.04(7) . . ?
C5 Co1 C36 109.83(6) . . ?
C5 Co1 C33 171.40(6) . . ?
C34 Co1 C7 123.19(6) . . ?
C34 Co1 C35 40.93(7) . . ?
C34 Co1 C32 68.02(6) . . ?
C34 Co1 C36 68.52(6) . . ?
C34 Co1 C33 40.55(6) . . ?
C36 Co1 C32 39.44(6) . . ?
C33 Co1 C32 40.00(6) . . ?
C33 Co1 C36 67.18(6) . . ?
C1 N1 C19 106.50(12) . . ?
C25 C20 C18 119.84(13) . . ?
C25 C20 C21 120.90(13) . . ?
C21 C20 C18 119.20(13) . . ?
C19 C14 C7 105.95(12) . . ?
C15 C14 C7 134.73(13) . . ?
C15 C14 C19 119.26(14) . . ?
C11 C6 Co1 135.17(10) . . ?
C7 C6 Co1 71.14(8) . . ?
C7 C6 C11 121.11(13) . . ?
C5 C6 Co1 67.91(8) . . ?
C5 C6 C11 121.72(13) . . ?
C5 C6 C7 117.06(13) . . ?
C6 C11 C13 107.75(12) . . ?
C6 C11 C12 113.90(13) . . ?
C12 C11 C13 110.36(14) . . ?
C14 C7 Co1 121.53(10) . . ?
C14 C7 C1 102.22(12) . . ?
C6 C7 Co1 66.84(8) . . ?
C6 C7 C14 122.56(13) . . ?
C6 C7 C1 126.20(13) . . ?
C1 C7 Co1 115.27(10) . . ?
C17 C18 C20 120.00(13) . . ?
C19 C18 C20 122.72(13) . . ?
C19 C18 C17 117.28(13) . . ?
N1 C1 C7 113.45(13) . . ?
N1 C1 C2 120.40(13) . . ?
C2 C1 C7 126.07(13) . . ?
C20 C25 C29 120.89(13) . . ?
C24 C25 C20 118.36(15) . . ?
C24 C25 C29 120.73(14) . . ?
C34 C35 Co1 69.39(9) . . ?
C34 C35 C36 108.42(14) . . ?
C34 C35 C40 126.07(16) . . ?
C36 C35 Co1 70.98(9) . . ?
C36 C35 C40 125.27(16) . . ?
C40 C35 Co1 129.73(12) . . ?
C5 C4 Co1 66.66(8) . . ?
C5 C4 C3 124.77(14) . . ?
C3 C4 Co1 119.95(11) . . ?
C20 C21 C26 121.53(14) . . ?
C22 C21 C20 118.65(15) . . ?
C22 C21 C26 119.81(15) . . ?
C16 C17 C18 121.07(14) . . ?
C1 C2 C8 117.27(13) . . ?
C3 C2 C1 119.73(13) . . ?
C3 C2 C8 122.94(14) . . ?
C6 C5 Co1 70.86(9) . . ?
C6 C5 C4 120.02(13) . . ?
C4 C5 Co1 71.43(8) . . ?
C36 C32 Co1 68.74(8) . . ?
C36 C32 C33 107.43(14) . . ?
C36 C32 C37 125.96(15) . . ?
C33 C32 Co1 68.46(8) . . ?
C33 C32 C37 126.53(15) . . ?
C37 C32 Co1 130.59(11) . . ?
N1 C19 C14 111.87(13) . . ?
C18 C19 N1 126.06(13) . . ?
C18 C19 C14 122.07(13) . . ?
C35 C34 Co1 69.68(9) . . ?
C35 C34 C39 126.50(16) . . ?
C33 C34 Co1 71.12(9) . . ?
C33 C34 C35 107.06(14) . . ?
C33 C34 C39 126.42(16) . . ?
C39 C34 Co1 125.49(12) . . ?
C15 C16 C17 121.12(14) . . ?
C2 C3 C4 127.71(14) . . ?
C35 C36 Co1 68.42(9) . . ?
C35 C36 C41 125.07(16) . . ?
C32 C36 Co1 71.82(8) . . ?
C32 C36 C35 108.31(14) . . ?
C32 C36 C41 126.62(16) . . ?
C41 C36 Co1 125.73(11) . . ?
C23 C22 C21 120.82(15) . . ?
C16 C15 C14 119.19(14) . . ?
C22 C23 C24 120.34(15) . . ?
C2 C8 C10 110.44(13) . . ?
C2 C8 C9 113.92(13) . . ?
C9 C8 C10 110.06(14) . . ?
C32 C33 Co1 71.54(8) . . ?
C32 C33 C38 126.65(15) . . ?
C34 C33 Co1 68.33(9) . . ?
C34 C33 C32 108.75(14) . . ?
C34 C33 C38 124.37(15) . . ?
C38 C33 Co1 130.32(11) . . ?
C23 C24 C25 120.91(15) . . ?
C25 C29 C30 113.13(14) . . ?
C25 C29 C31 110.41(13) . . ?
C31 C29 C30 111.04(14) . . ?
C21 C26 C27 111.77(16) . . ?
C21 C26 C28 111.33(16) . . ?
C27 C26 C28 111.56(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jfig1038
_database_code_depnum_ccdc_archive 'CCDC 1482911'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 Co N P4'
_chemical_formula_sum            'C41 H52 Co N P4'
_chemical_formula_weight         741.64
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5024(5)
_cell_length_b                   11.2267(5)
_cell_length_c                   17.5316(7)
_cell_angle_alpha                91.4990(10)
_cell_angle_beta                 90.424(2)
_cell_angle_gamma                110.691(2)
_cell_volume                     1932.81(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1395 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.9219.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull orangish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.978
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30775
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.364
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         1.940
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6279
_reflns_number_total             7084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.4572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C22(H22), C17(H17), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C27(H27), C6(H6), C4(H4), C25(H25), C26(H26), C15(H15), C13(H13),
 C14(H14)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C24(H24A,H24B,H24C), C23(H23A,H23B,
 H23C), C19(H19A,H19B,H19C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C39(H39A,
 H39B,H39C), C12(H12A,H12B,H12C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C),
 C18(H18A,H18B,H18C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.85595(2) 0.60543(2) 0.25569(2) 0.01207(7) Uani 1 1 d . . . . .
P1 P 0.87272(5) 0.61913(4) 0.12832(3) 0.01746(11) Uani 1 1 d . . . . .
P2 P 0.67485(5) 0.64398(4) 0.20828(3) 0.01881(11) Uani 1 1 d . . . . .
P4 P 0.65624(5) 0.55444(5) 0.09234(3) 0.02201(11) Uani 1 1 d . . . . .
P3 P 0.76989(5) 0.75846(5) 0.10896(3) 0.02462(12) Uani 1 1 d . . . . .
N1 N 0.72039(14) 0.32515(13) 0.25522(7) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.66252(16) 0.19240(15) 0.25234(9) 0.0112(3) Uani 1 1 d . . . . .
C3 C 0.61056(16) 0.12740(16) 0.31901(9) 0.0135(3) Uani 1 1 d . . . . .
C7 C 0.65308(16) 0.12846(16) 0.18129(9) 0.0118(3) Uani 1 1 d . . . . .
C20 C 0.67642(16) 0.19859(15) 0.10828(9) 0.0119(3) Uani 1 1 d . . . . .
C5 C 0.55606(17) -0.07092(16) 0.24540(10) 0.0156(4) Uani 1 1 d . . . . .
H5 H 0.5247 -0.1595 0.2437 0.019 Uiso 1 1 calc R . . . .
C21 C 0.80706(17) 0.25411(16) 0.07800(10) 0.0153(4) Uani 1 1 d . . . . .
C28 C 0.56027(17) 0.20406(15) 0.06998(9) 0.0126(3) Uani 1 1 d . . . . .
C29 C 0.41908(16) 0.15157(16) 0.10393(10) 0.0149(4) Uani 1 1 d . . . . .
H29 H 0.4283 0.1172 0.1536 0.018 Uiso 1 1 calc R . . . .
C27 C 0.57724(18) 0.26315(16) -0.00027(9) 0.0165(4) Uani 1 1 d . . . . .
H27 H 0.5016 0.2665 -0.0268 0.020 Uiso 1 1 calc R . . . .
C6 C 0.60238(16) -0.00401(16) 0.17967(10) 0.0144(3) Uani 1 1 d . . . . .
H6 H 0.5995 -0.0485 0.1338 0.017 Uiso 1 1 calc R . . . .
C8 C 0.60602(18) 0.19360(16) 0.39381(9) 0.0155(4) Uani 1 1 d . . . . .
C4 C 0.55664(17) -0.00550(16) 0.31357(10) 0.0157(4) Uani 1 1 d . . . . .
H4 H 0.5203 -0.0511 0.3567 0.019 Uiso 1 1 calc R . . . .
C1 C 0.77327(16) 0.43581(16) 0.25285(9) 0.0127(3) Uani 1 1 d . . . . .
C34 C 0.96666(18) 0.79215(16) 0.29517(10) 0.0194(4) Uani 1 1 d . . . . .
C25 C 0.81891(18) 0.31309(17) 0.00815(10) 0.0189(4) Uani 1 1 d . . . . .
H25 H 0.9045 0.3507 -0.0127 0.023 Uiso 1 1 calc R . . . .
C35 C 0.88227(18) 0.72532(17) 0.35514(10) 0.0195(4) Uani 1 1 d . . . . .
C33 C 1.06222(18) 0.72999(18) 0.27788(10) 0.0220(4) Uani 1 1 d . . . . .
C16 C 0.68275(19) 0.17831(16) 0.45670(10) 0.0183(4) Uani 1 1 d . . . . .
C22 C 0.93136(17) 0.24514(17) 0.11886(10) 0.0196(4) Uani 1 1 d . . . . .
H22 H 0.9079 0.2273 0.1724 0.024 Uiso 1 1 calc R . . . .
C36 C 0.91857(19) 0.61944(17) 0.37125(10) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.7829(2) 0.10810(17) 0.44839(10) 0.0213(4) Uani 1 1 d . . . . .
H17 H 0.7396 0.0334 0.4147 0.026 Uiso 1 1 calc R . . . .
C32 C 1.03092(19) 0.62236(17) 0.32326(10) 0.0217(4) Uani 1 1 d . . . . .
C26 C 0.70504(19) 0.31656(17) -0.03077(10) 0.0191(4) Uani 1 1 d . . . . .
H26 H 0.7148 0.3551 -0.0778 0.023 Uiso 1 1 calc R . . . .
C31 C 0.36113(18) 0.25764(17) 0.11771(11) 0.0207(4) Uani 1 1 d . . . . .
H31A H 0.4236 0.3243 0.1492 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.2754 0.2237 0.1429 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.3480 0.2913 0.0697 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.51822(18) 0.26367(16) 0.40166(10) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.43170(18) 0.28082(17) 0.33537(10) 0.0197(4) Uani 1 1 d . . . . .
H10 H 0.4763 0.2703 0.2881 0.024 Uiso 1 1 calc R . . . .
C15 C 0.6681(2) 0.23224(18) 0.52734(10) 0.0242(4) Uani 1 1 d . . . . .
H15 H 0.7184 0.2235 0.5693 0.029 Uiso 1 1 calc R . . . .
C13 C 0.5069(2) 0.31432(18) 0.47358(11) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.4489 0.3600 0.4799 0.030 Uiso 1 1 calc R . . . .
C30 C 0.32192(18) 0.04254(17) 0.05454(11) 0.0215(4) Uani 1 1 d . . . . .
H30A H 0.3095 0.0738 0.0056 0.032 Uiso 1 1 calc GR . . . .
H30B H 0.2357 0.0088 0.0791 0.032 Uiso 1 1 calc GR . . . .
H30C H 0.3596 -0.0234 0.0479 0.032 Uiso 1 1 calc GR . . . .
C14 C 0.5801(2) 0.29822(19) 0.53585(11) 0.0282(5) Uani 1 1 d . . . . .
H14 H 0.5701 0.3319 0.5835 0.034 Uiso 1 1 calc R . . . .
C24 C 1.05489(19) 0.36860(18) 0.11726(12) 0.0270(4) Uani 1 1 d . . . . .
H24A H 1.0865 0.3834 0.0659 0.041 Uiso 1 1 calc GR . . . .
H24B H 1.1262 0.3615 0.1494 0.041 Uiso 1 1 calc GR . . . .
H24C H 1.0296 0.4384 0.1355 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.9658(2) 0.13354(19) 0.08493(14) 0.0328(5) Uani 1 1 d . . . . .
H23A H 0.8881 0.0565 0.0881 0.049 Uiso 1 1 calc GR . . . .
H23B H 1.0410 0.1252 0.1129 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.9900 0.1489 0.0325 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.9128(2) 0.1903(2) 0.40998(13) 0.0349(5) Uani 1 1 d . . . . .
H19A H 0.8902 0.2165 0.3616 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.9713 0.1420 0.4023 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.9587 0.2642 0.4419 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.8581(2) 0.5251(2) 0.43213(11) 0.0347(5) Uani 1 1 d . . . . .
H41A H 0.7662 0.5200 0.4410 0.052 Uiso 1 1 calc GR . . . .
H41B H 0.9110 0.5522 0.4784 0.052 Uiso 1 1 calc GR . . . .
H41C H 0.8583 0.4429 0.4158 0.052 Uiso 1 1 calc GR . . . .
C40 C 0.7738(2) 0.7626(2) 0.39292(12) 0.0352(5) Uani 1 1 d . . . . .
H40A H 0.7350 0.8037 0.3569 0.053 Uiso 1 1 calc GR . . . .
H40B H 0.8128 0.8201 0.4353 0.053 Uiso 1 1 calc GR . . . .
H40C H 0.7039 0.6879 0.4107 0.053 Uiso 1 1 calc GR . . . .
C39 C 0.9691(2) 0.91577(18) 0.26361(13) 0.0343(5) Uani 1 1 d . . . . .
H39A H 1.0051 0.9242 0.2131 0.051 Uiso 1 1 calc GR . . . .
H39B H 1.0254 0.9852 0.2958 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.8782 0.9171 0.2618 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.4222(3) 0.4133(2) 0.33556(13) 0.0373(5) Uani 1 1 d . . . . .
H12A H 0.3697 0.4232 0.3782 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.3789 0.4236 0.2890 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.5120 0.4765 0.3395 0.056 Uiso 1 1 calc GR . . . .
C38 C 1.1749(2) 0.7749(2) 0.22164(13) 0.0390(6) Uani 1 1 d . . . . .
H38A H 1.2123 0.7093 0.2123 0.058 Uiso 1 1 calc GR . . . .
H38B H 1.2449 0.8501 0.2419 0.058 Uiso 1 1 calc GR . . . .
H38C H 1.1397 0.7939 0.1747 0.058 Uiso 1 1 calc GR . . . .
C37 C 1.1040(2) 0.5290(2) 0.32654(13) 0.0364(5) Uani 1 1 d . . . . .
H37A H 1.0386 0.4438 0.3252 0.055 Uiso 1 1 calc GR . . . .
H37B H 1.1572 0.5438 0.3729 0.055 Uiso 1 1 calc GR . . . .
H37C H 1.1628 0.5399 0.2836 0.055 Uiso 1 1 calc GR . . . .
C18 C 0.8166(3) 0.0598(2) 0.52364(12) 0.0391(6) Uani 1 1 d . . . . .
H18A H 0.8656 0.1310 0.5568 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.8717 0.0088 0.5140 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.7338 0.0093 0.5475 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.2904(2) 0.1792(2) 0.33368(14) 0.0441(6) Uani 1 1 d . . . . .
H11A H 0.2980 0.0965 0.3299 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.2398 0.1906 0.2904 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.2442 0.1861 0.3797 0.066 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.2462(5) . ?
Co1 P2 2.2523(5) . ?
Co1 C1 1.7913(17) . ?
Co1 C34 2.1012(17) . ?
Co1 C35 2.1296(17) . ?
Co1 C33 2.1489(18) . ?
Co1 C36 2.1100(17) . ?
Co1 C32 2.1272(17) . ?
P1 P2 2.6065(6) . ?
P1 P4 2.2096(7) . ?
P1 P3 2.2235(7) . ?
P2 P4 2.2201(7) . ?
P2 P3 2.2174(7) . ?
P4 P3 2.1872(7) . ?
N1 C2 1.396(2) . ?
N1 C1 1.170(2) . ?
C2 C3 1.403(2) . ?
C2 C7 1.406(2) . ?
C3 C8 1.500(2) . ?
C3 C4 1.397(2) . ?
C7 C20 1.496(2) . ?
C7 C6 1.391(2) . ?
C20 C21 1.406(2) . ?
C20 C28 1.409(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(2) . ?
C5 C4 1.385(2) . ?
C21 C25 1.393(2) . ?
C21 C22 1.520(2) . ?
C28 C29 1.521(2) . ?
C28 C27 1.397(2) . ?
C29 H29 0.9800 . ?
C29 C31 1.532(2) . ?
C29 C30 1.529(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.380(2) . ?
C6 H6 0.9300 . ?
C8 C16 1.410(2) . ?
C8 C9 1.413(2) . ?
C4 H4 0.9300 . ?
C34 C35 1.428(3) . ?
C34 C33 1.440(3) . ?
C34 C39 1.499(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(3) . ?
C35 C36 1.405(3) . ?
C35 C40 1.499(3) . ?
C33 C32 1.405(3) . ?
C33 C38 1.499(3) . ?
C16 C17 1.527(2) . ?
C16 C15 1.398(2) . ?
C22 H22 0.9800 . ?
C22 C24 1.529(2) . ?
C22 C23 1.530(3) . ?
C36 C32 1.446(3) . ?
C36 C41 1.502(3) . ?
C17 H17 0.9800 . ?
C17 C19 1.524(3) . ?
C17 C18 1.525(3) . ?
C32 C37 1.504(3) . ?
C26 H26 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C9 C10 1.528(2) . ?
C9 C13 1.393(3) . ?
C10 H10 0.9800 . ?
C10 C12 1.526(3) . ?
C10 C11 1.519(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C14 H14 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
P1 Co1 P2 70.817(18) . . ?
C1 Co1 P1 94.19(5) . . ?
C1 Co1 P2 94.62(5) . . ?
C1 Co1 C34 161.46(7) . . ?
C1 Co1 C35 125.06(7) . . ?
C1 Co1 C33 133.55(7) . . ?
C1 Co1 C36 95.56(7) . . ?
C1 Co1 C32 99.89(7) . . ?
C34 Co1 P1 103.15(5) . . ?
C34 Co1 P2 97.21(5) . . ?
C34 Co1 C35 39.45(7) . . ?
C34 Co1 C33 39.60(7) . . ?
C34 Co1 C36 65.91(7) . . ?
C34 Co1 C32 65.87(7) . . ?
C35 Co1 P1 139.96(5) . . ?
C35 Co1 P2 95.92(5) . . ?
C35 Co1 C33 65.66(7) . . ?
C33 Co1 P1 94.30(5) . . ?
C33 Co1 P2 131.16(5) . . ?
C36 Co1 P1 158.85(6) . . ?
C36 Co1 P2 126.83(5) . . ?
C36 Co1 C35 38.71(7) . . ?
C36 Co1 C33 65.54(7) . . ?
C36 Co1 C32 39.89(7) . . ?
C32 Co1 P1 119.72(5) . . ?
C32 Co1 P2 161.07(5) . . ?
C32 Co1 C35 65.76(7) . . ?
C32 Co1 C33 38.36(7) . . ?
Co1 P1 P2 54.700(15) . . ?
P4 P1 Co1 101.49(2) . . ?
P4 P1 P2 54.14(2) . . ?
P4 P1 P3 59.12(2) . . ?
P3 P1 Co1 99.74(2) . . ?
P3 P1 P2 53.95(2) . . ?
Co1 P2 P1 54.483(15) . . ?
P4 P2 Co1 100.97(2) . . ?
P4 P2 P1 53.771(19) . . ?
P3 P2 Co1 99.74(2) . . ?
P3 P2 P1 54.17(2) . . ?
P3 P2 P4 59.06(2) . . ?
P1 P4 P2 72.09(2) . . ?
P3 P4 P1 60.76(2) . . ?
P3 P4 P2 60.41(2) . . ?
P2 P3 P1 71.88(2) . . ?
P4 P3 P1 60.12(2) . . ?
P4 P3 P2 60.53(2) . . ?
C1 N1 C2 175.24(16) . . ?
N1 C2 C3 119.54(14) . . ?
N1 C2 C7 118.32(14) . . ?
C3 C2 C7 122.07(15) . . ?
C2 C3 C8 123.30(15) . . ?
C4 C3 C2 117.37(15) . . ?
C4 C3 C8 119.29(15) . . ?
C2 C7 C20 121.44(14) . . ?
C6 C7 C2 117.88(15) . . ?
C6 C7 C20 120.06(15) . . ?
C21 C20 C7 122.06(14) . . ?
C21 C20 C28 121.20(15) . . ?
C28 C20 C7 116.73(14) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.85(15) . . ?
C20 C21 C22 120.80(15) . . ?
C25 C21 C20 118.26(15) . . ?
C25 C21 C22 120.89(15) . . ?
C20 C28 C29 122.06(14) . . ?
C27 C28 C20 118.39(15) . . ?
C27 C28 C29 119.52(14) . . ?
C28 C29 H29 107.5 . . ?
C28 C29 C31 110.93(14) . . ?
C28 C29 C30 111.86(14) . . ?
C31 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C30 C29 C31 111.20(14) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.71(16) . . ?
C26 C27 H27 119.6 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.06(15) . . ?
C5 C6 H6 119.5 . . ?
C16 C8 C3 119.53(15) . . ?
C16 C8 C9 120.84(16) . . ?
C9 C8 C3 119.51(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.45(15) . . ?
C5 C4 H4 119.3 . . ?
N1 C1 Co1 176.34(14) . . ?
C35 C34 Co1 71.35(10) . . ?
C35 C34 C33 107.94(16) . . ?
C35 C34 C39 125.96(18) . . ?
C33 C34 Co1 71.99(10) . . ?
C33 C34 C39 125.57(18) . . ?
C39 C34 Co1 128.86(13) . . ?
C21 C25 H25 119.5 . . ?
C26 C25 C21 120.99(16) . . ?
C26 C25 H25 119.5 . . ?
C34 C35 Co1 69.21(10) . . ?
C34 C35 C40 125.27(17) . . ?
C36 C35 Co1 69.90(10) . . ?
C36 C35 C34 107.91(16) . . ?
C36 C35 C40 126.82(18) . . ?
C40 C35 Co1 125.98(13) . . ?
C34 C33 Co1 68.41(10) . . ?
C34 C33 C38 125.17(18) . . ?
C32 C33 Co1 69.98(10) . . ?
C32 C33 C34 107.78(16) . . ?
C32 C33 C38 127.05(18) . . ?
C38 C33 Co1 127.41(13) . . ?
C8 C16 C17 121.50(15) . . ?
C15 C16 C8 118.39(17) . . ?
C15 C16 C17 120.09(16) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C24 113.00(15) . . ?
C21 C22 C23 109.85(15) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 110.71(15) . . ?
C23 C22 H22 107.7 . . ?
C35 C36 Co1 71.40(10) . . ?
C35 C36 C32 108.30(16) . . ?
C35 C36 C41 125.72(18) . . ?
C32 C36 Co1 70.69(10) . . ?
C32 C36 C41 125.82(17) . . ?
C41 C36 Co1 127.17(13) . . ?
C16 C17 H17 107.2 . . ?
C19 C17 C16 111.13(15) . . ?
C19 C17 H17 107.2 . . ?
C19 C17 C18 110.47(17) . . ?
C18 C17 C16 113.35(16) . . ?
C18 C17 H17 107.2 . . ?
C33 C32 Co1 71.65(10) . . ?
C33 C32 C36 107.94(16) . . ?
C33 C32 C37 127.45(18) . . ?
C36 C32 Co1 69.41(10) . . ?
C36 C32 C37 124.52(18) . . ?
C37 C32 Co1 127.17(13) . . ?
C27 C26 C25 120.43(16) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C9 C10 122.53(15) . . ?
C13 C9 C8 118.18(17) . . ?
C13 C9 C10 119.24(16) . . ?
C9 C10 H10 107.3 . . ?
C12 C10 C9 112.77(16) . . ?
C12 C10 H10 107.3 . . ?
C11 C10 C9 111.49(15) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 110.43(17) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.10(18) . . ?
C14 C15 H15 119.4 . . ?
C9 C13 H13 119.3 . . ?
C14 C13 C9 121.42(18) . . ?
C14 C13 H13 119.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C14 C13 120.04(17) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C34 C35 C36 59.39(12) . . . . ?
Co1 C34 C35 C40 -120.07(18) . . . . ?
Co1 C34 C33 C32 -59.11(12) . . . . ?
Co1 C34 C33 C38 121.36(18) . . . . ?
Co1 C35 C36 C32 61.40(12) . . . . ?
Co1 C35 C36 C41 -122.90(18) . . . . ?
Co1 C33 C32 C36 -60.21(12) . . . . ?
Co1 C33 C32 C37 123.22(19) . . . . ?
Co1 C36 C32 C33 61.64(12) . . . . ?
Co1 C36 C32 C37 -121.67(18) . . . . ?
N1 C2 C3 C8 3.7(2) . . . . ?
N1 C2 C3 C4 -178.52(14) . . . . ?
N1 C2 C7 C20 -12.6(2) . . . . ?
N1 C2 C7 C6 176.44(14) . . . . ?
C2 C3 C8 C16 -116.27(18) . . . . ?
C2 C3 C8 C9 67.8(2) . . . . ?
C2 C3 C4 C5 0.9(2) . . . . ?
C2 C7 C20 C21 86.9(2) . . . . ?
C2 C7 C20 C28 -94.51(19) . . . . ?
C2 C7 C6 C5 3.2(2) . . . . ?
C3 C2 C7 C20 164.59(15) . . . . ?
C3 C2 C7 C6 -6.4(2) . . . . ?
C3 C8 C16 C17 7.0(2) . . . . ?
C3 C8 C16 C15 -174.76(16) . . . . ?
C3 C8 C9 C10 -3.2(2) . . . . ?
C3 C8 C9 C13 174.23(16) . . . . ?
C7 C2 C3 C8 -173.45(15) . . . . ?
C7 C2 C3 C4 4.3(2) . . . . ?
C7 C20 C21 C25 177.39(15) . . . . ?
C7 C20 C21 C22 -0.1(2) . . . . ?
C7 C20 C28 C29 5.1(2) . . . . ?
C7 C20 C28 C27 -176.83(14) . . . . ?
C20 C7 C6 C5 -167.83(15) . . . . ?
C20 C21 C25 C26 -0.3(3) . . . . ?
C20 C21 C22 C24 -139.71(17) . . . . ?
C20 C21 C22 C23 96.11(19) . . . . ?
C20 C28 C29 C31 117.56(17) . . . . ?
C20 C28 C29 C30 -117.66(17) . . . . ?
C20 C28 C27 C26 -1.0(2) . . . . ?
C21 C20 C28 C29 -176.31(15) . . . . ?
C21 C20 C28 C27 1.8(2) . . . . ?
C21 C25 C26 C27 1.1(3) . . . . ?
C28 C20 C21 C25 -1.1(2) . . . . ?
C28 C20 C21 C22 -178.63(15) . . . . ?
C28 C27 C26 C25 -0.4(3) . . . . ?
C29 C28 C27 C26 177.13(15) . . . . ?
C27 C28 C29 C31 -60.5(2) . . . . ?
C27 C28 C29 C30 64.3(2) . . . . ?
C6 C7 C20 C21 -102.34(19) . . . . ?
C6 C7 C20 C28 76.24(19) . . . . ?
C6 C5 C4 C3 -3.9(2) . . . . ?
C8 C3 C4 C5 178.74(15) . . . . ?
C8 C16 C17 C19 75.7(2) . . . . ?
C8 C16 C17 C18 -159.22(18) . . . . ?
C8 C16 C15 C14 0.4(3) . . . . ?
C8 C9 C10 C12 -142.03(18) . . . . ?
C8 C9 C10 C11 93.1(2) . . . . ?
C8 C9 C13 C14 0.6(3) . . . . ?
C4 C3 C8 C16 66.0(2) . . . . ?
C4 C3 C8 C9 -109.92(18) . . . . ?
C4 C5 C6 C7 1.7(2) . . . . ?
C34 C35 C36 Co1 -58.96(12) . . . . ?
C34 C35 C36 C32 2.4(2) . . . . ?
C34 C35 C36 C41 178.14(17) . . . . ?
C34 C33 C32 Co1 58.13(12) . . . . ?
C34 C33 C32 C36 -2.1(2) . . . . ?
C34 C33 C32 C37 -178.65(17) . . . . ?
C25 C21 C22 C24 42.9(2) . . . . ?
C25 C21 C22 C23 -81.3(2) . . . . ?
C35 C34 C33 Co1 62.70(12) . . . . ?
C35 C34 C33 C32 3.6(2) . . . . ?
C35 C34 C33 C38 -175.94(17) . . . . ?
C35 C36 C32 Co1 -61.84(12) . . . . ?
C35 C36 C32 C33 -0.2(2) . . . . ?
C35 C36 C32 C37 176.49(17) . . . . ?
C33 C34 C35 Co1 -63.11(12) . . . . ?
C33 C34 C35 C36 -3.7(2) . . . . ?
C33 C34 C35 C40 176.82(17) . . . . ?
C16 C8 C9 C10 -179.04(16) . . . . ?
C16 C8 C9 C13 -1.6(3) . . . . ?
C16 C15 C14 C13 -1.4(3) . . . . ?
C22 C21 C25 C26 177.19(16) . . . . ?
C17 C16 C15 C14 178.74(17) . . . . ?
C9 C8 C16 C17 -177.17(16) . . . . ?
C9 C8 C16 C15 1.1(3) . . . . ?
C9 C13 C14 C15 0.9(3) . . . . ?
C10 C9 C13 C14 178.14(17) . . . . ?
C15 C16 C17 C19 -102.6(2) . . . . ?
C15 C16 C17 C18 22.5(3) . . . . ?
C13 C9 C10 C12 40.6(2) . . . . ?
C13 C9 C10 C11 -84.3(2) . . . . ?
C41 C36 C32 Co1 122.45(18) . . . . ?
C41 C36 C32 C33 -175.90(17) . . . . ?
C41 C36 C32 C37 0.8(3) . . . . ?
C40 C35 C36 Co1 120.50(19) . . . . ?
C40 C35 C36 C32 -178.11(17) . . . . ?
C40 C35 C36 C41 -2.4(3) . . . . ?
C39 C34 C35 Co1 124.98(18) . . . . ?
C39 C34 C35 C36 -175.63(17) . . . . ?
C39 C34 C35 C40 4.9(3) . . . . ?
C39 C34 C33 Co1 -125.35(18) . . . . ?
C39 C34 C33 C32 175.55(17) . . . . ?
C39 C34 C33 C38 -4.0(3) . . . . ?
C38 C33 C32 Co1 -122.35(19) . . . . ?
C38 C33 C32 C36 177.44(18) . . . . ?
C38 C33 C32 C37 0.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jfig1002
_database_code_depnum_ccdc_archive 'CCDC 1482912'

_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2016-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 Co N3'
_chemical_formula_sum            'C41 H52 Co N3'
_chemical_formula_weight         645.78
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1976(8)
_cell_length_b                   10.5931(5)
_cell_length_c                   18.9124(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.5640(19)
_cell_angle_gamma                90
_cell_volume                     3642.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7986
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.8662.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31850
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.027
_diffrn_reflns_theta_min         2.225
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5317
_reflns_number_total             7156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.022
_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)+(0.0246P)²+2.4327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C26(H26), C17(H17), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C5(H5), C24(H24), C4(H4), C12(H12), C11(H11), C22(H22), C6(H6),
 C10(H10)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C28(H28A,H28B,
 H28C), C31(H31A,H31B,H31C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C),
 C27(H27A,H27B,H27C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73398(2) 0.50742(3) 0.31227(2) 0.01491(8) Uani 1 1 d . . . . .
C23 C 1.01627(11) 0.4880(2) 0.14115(12) 0.0218(5) Uani 1 1 d . . . . .
H23 H 1.0646 0.4992 0.1613 0.026 Uiso 1 1 calc R . . . .
C2 C 0.73766(11) 0.43296(19) 0.08855(10) 0.0120(4) Uani 1 1 d . . . . .
N1 N 0.74601(9) 0.44567(17) 0.16143(9) 0.0141(4) Uani 1 1 d . . . . .
C5 C 0.71924(12) 0.4111(2) -0.05664(11) 0.0180(5) Uani 1 1 d . . . . .
H5 H 0.7129 0.4036 -0.1066 0.022 Uiso 1 1 calc R . . . .
C24 C 0.98049(12) 0.3744(2) 0.14899(11) 0.0198(5) Uani 1 1 d . . . . .
H24 H 1.0045 0.3083 0.1749 0.024 Uiso 1 1 calc R . . . .
C35 C 0.77120(12) 0.5150(2) 0.41816(10) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.61961(13) 0.1752(2) 0.11979(12) 0.0215(5) Uani 1 1 d . . . . .
H14 H 0.6613 0.1953 0.0889 0.026 Uiso 1 1 calc R . . . .
C8 C 0.60079(11) 0.4131(2) 0.10378(10) 0.0134(5) Uani 1 1 d . . . . .
C26 C 0.87326(12) 0.2265(2) 0.12887(11) 0.0170(5) Uani 1 1 d . . . . .
H26 H 0.8223 0.2318 0.1070 0.020 Uiso 1 1 calc R . . . .
C13 C 0.56406(11) 0.52539(19) 0.11914(10) 0.0142(5) Uani 1 1 d . . . . .
C9 C 0.57671(12) 0.2964(2) 0.13011(11) 0.0165(5) Uani 1 1 d . . . . .
N2 N 0.64566(11) 0.4394(2) 0.32302(10) 0.0315(5) Uani 1 1 d . . . . .
C4 C 0.78914(12) 0.4251(2) -0.02526(11) 0.0157(5) Uani 1 1 d . . . . .
H4 H 0.8304 0.4274 -0.0542 0.019 Uiso 1 1 calc R . . . .
C7 C 0.66617(11) 0.41744(19) 0.05846(10) 0.0125(4) Uani 1 1 d . . . . .
C20 C 0.87535(11) 0.4542(2) 0.08143(10) 0.0136(5) Uani 1 1 d . . . . .
C12 C 0.50035(11) 0.5188(2) 0.15768(11) 0.0183(5) Uani 1 1 d . . . . .
H12 H 0.4744 0.5940 0.1678 0.022 Uiso 1 1 calc R . . . .
C34 C 0.74061(12) 0.6363(2) 0.39650(11) 0.0184(5) Uani 1 1 d . . . . .
C36 C 0.83068(11) 0.4876(2) 0.37592(10) 0.0169(5) Uani 1 1 d . . . . .
C11 C 0.47467(12) 0.4041(2) 0.18130(11) 0.0209(5) Uani 1 1 d . . . . .
H11 H 0.4307 0.4007 0.2064 0.025 Uiso 1 1 calc R . . . .
C22 C 0.98176(11) 0.5856(2) 0.10396(11) 0.0193(5) Uani 1 1 d . . . . .
H22 H 1.0067 0.6636 0.0988 0.023 Uiso 1 1 calc R . . . .
C6 C 0.65851(12) 0.4081(2) -0.01471(11) 0.0160(5) Uani 1 1 d . . . . .
H6 H 0.6107 0.3995 -0.0366 0.019 Uiso 1 1 calc R . . . .
C25 C 0.90977(11) 0.3548(2) 0.11964(11) 0.0158(5) Uani 1 1 d . . . . .
C19 C 0.61144(13) 0.7367(2) 0.16093(12) 0.0265(6) Uani 1 1 d . . . . .
H19A H 0.5662 0.7617 0.1834 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.6374 0.8123 0.1456 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.6430 0.6896 0.1949 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.79995(11) 0.43586(19) 0.04752(10) 0.0120(4) Uani 1 1 d . . . . .
C10 C 0.51298(12) 0.2943(2) 0.16833(11) 0.0207(5) Uani 1 1 d . . . . .
H10 H 0.4956 0.2162 0.1858 0.025 Uiso 1 1 calc R . . . .
C30 C 0.92285(13) 0.7748(2) 0.00289(12) 0.0254(6) Uani 1 1 d . . . . .
H30A H 0.9522 0.8203 0.0394 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.8937 0.8352 -0.0259 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.9556 0.7281 -0.0274 0.038 Uiso 1 1 calc GR . . . .
C32 C 0.83519(11) 0.5881(2) 0.32561(11) 0.0163(5) Uani 1 1 d . . . . .
C17 C 0.59218(11) 0.6531(2) 0.09649(11) 0.0163(5) Uani 1 1 d . . . . .
H17 H 0.6384 0.6388 0.0710 0.020 Uiso 1 1 calc R . . . .
C40 C 0.74314(13) 0.4359(2) 0.47731(11) 0.0255(6) Uani 1 1 d . . . . .
H40A H 0.6895 0.4287 0.4718 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.7565 0.4759 0.5228 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.7652 0.3516 0.4758 0.038 Uiso 1 1 calc GR . . . .
N3 N 0.59094(14) 0.3969(3) 0.33275(12) 0.0598(8) Uani 1 1 d . . . . .
C21 C 0.91098(11) 0.5711(2) 0.07399(11) 0.0151(5) Uani 1 1 d . . . . .
C28 C 0.91392(13) 0.1220(2) 0.09039(12) 0.0232(5) Uani 1 1 d . . . . .
H28A H 0.9151 0.1426 0.0399 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.8883 0.0415 0.0962 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.9643 0.1151 0.1105 0.035 Uiso 1 1 calc GR . . . .
C33 C 0.78132(12) 0.6831(2) 0.34083(11) 0.0182(5) Uani 1 1 d . . . . .
C31 C 0.82527(13) 0.7522(2) 0.09128(13) 0.0262(6) Uani 1 1 d . . . . .
H31A H 0.8577 0.7885 0.1287 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.7911 0.6927 0.1121 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.7974 0.8199 0.0671 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.65276(13) 0.1270(2) 0.19060(13) 0.0316(6) Uani 1 1 d . . . . .
H15A H 0.6825 0.1938 0.2135 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.6839 0.0535 0.1823 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.6131 0.1027 0.2213 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.57307(14) 0.0730(2) 0.08273(13) 0.0327(6) Uani 1 1 d . . . . .
H16A H 0.5320 0.0505 0.1121 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.6035 -0.0018 0.0754 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.5538 0.1046 0.0369 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.89273(12) 0.5983(2) 0.27137(12) 0.0250(6) Uani 1 1 d . . . . .
H37A H 0.8932 0.5206 0.2433 0.037 Uiso 1 1 calc GR . . . .
H37B H 0.9411 0.6107 0.2953 0.037 Uiso 1 1 calc GR . . . .
H37C H 0.8814 0.6703 0.2402 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.87154(12) 0.6827(2) 0.03795(11) 0.0183(5) Uani 1 1 d . . . . .
H29 H 0.8370 0.6480 0.0002 0.022 Uiso 1 1 calc R . . . .
C38 C 0.77251(14) 0.8093(2) 0.30511(13) 0.0313(6) Uani 1 1 d . . . . .
H38A H 0.7839 0.8012 0.2552 0.047 Uiso 1 1 calc GR . . . .
H38B H 0.8061 0.8703 0.3283 0.047 Uiso 1 1 calc GR . . . .
H38C H 0.7217 0.8385 0.3086 0.047 Uiso 1 1 calc GR . . . .
C41 C 0.88360(13) 0.3788(2) 0.38274(12) 0.0259(6) Uani 1 1 d . . . . .
H41A H 0.8593 0.3067 0.4042 0.039 Uiso 1 1 calc GR . . . .
H41B H 0.9265 0.4038 0.4127 0.039 Uiso 1 1 calc GR . . . .
H41C H 0.8996 0.3552 0.3357 0.039 Uiso 1 1 calc GR . . . .
C39 C 0.67769(13) 0.7001(2) 0.43077(12) 0.0291(6) Uani 1 1 d . . . . .
H39A H 0.6569 0.7652 0.3990 0.044 Uiso 1 1 calc GR . . . .
H39B H 0.6954 0.7392 0.4753 0.044 Uiso 1 1 calc GR . . . .
H39C H 0.6397 0.6376 0.4404 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.86689(13) 0.1920(2) 0.20712(11) 0.0241(5) Uani 1 1 d . . . . .
H27A H 0.9162 0.1848 0.2298 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.8411 0.1113 0.2108 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.8393 0.2580 0.2308 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.53745(12) 0.7191(2) 0.04534(11) 0.0209(5) Uani 1 1 d . . . . .
H18A H 0.5272 0.6650 0.0040 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.5584 0.7992 0.0300 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.4917 0.7354 0.0692 0.031 Uiso 1 1 calc GR . . . .
C1 C 0.73966(11) 0.47035(19) 0.22163(11) 0.0148(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C35 2.0867(19) . ?
Co1 N2 1.781(2) . ?
Co1 C34 2.098(2) . ?
Co1 C36 2.098(2) . ?
Co1 C32 2.036(2) . ?
Co1 C33 2.111(2) . ?
Co1 C1 1.766(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C23 C22 1.385(3) . ?
C2 N1 1.386(2) . ?
C2 C7 1.406(3) . ?
C2 C3 1.402(3) . ?
N1 C1 1.179(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(3) . ?
C5 C6 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C35 C34 1.453(3) . ?
C35 C36 1.404(3) . ?
C35 C40 1.505(3) . ?
C14 H14 1.0000 . ?
C14 C9 1.520(3) . ?
C14 C15 1.532(3) . ?
C14 C16 1.526(3) . ?
C8 C13 1.401(3) . ?
C8 C9 1.409(3) . ?
C8 C7 1.498(3) . ?
C26 H26 1.0000 . ?
C26 C25 1.527(3) . ?
C26 C28 1.533(3) . ?
C26 C27 1.534(3) . ?
C13 C12 1.399(3) . ?
C13 C17 1.515(3) . ?
C9 C10 1.394(3) . ?
N2 N3 1.116(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(3) . ?
C7 C6 1.388(3) . ?
C20 C25 1.408(3) . ?
C20 C3 1.501(3) . ?
C20 C21 1.408(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C34 C33 1.404(3) . ?
C34 C39 1.501(3) . ?
C36 C32 1.433(3) . ?
C36 C41 1.503(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(3) . ?
C6 H6 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.534(3) . ?
C10 H10 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.522(3) . ?
C32 C33 1.443(3) . ?
C32 C37 1.502(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C21 C29 1.528(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 C38 1.502(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.531(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C29 H29 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 Co1 C34 40.63(8) . . ?
C35 Co1 C36 39.21(8) . . ?
C35 Co1 C33 67.01(8) . . ?
N2 Co1 C35 99.31(9) . . ?
N2 Co1 C34 101.44(9) . . ?
N2 Co1 C36 129.19(9) . . ?
N2 Co1 C32 166.31(8) . . ?
N2 Co1 C33 133.43(9) . . ?
C34 Co1 C36 67.12(8) . . ?
C34 Co1 C33 38.98(8) . . ?
C36 Co1 C33 67.63(8) . . ?
C32 Co1 C35 67.17(8) . . ?
C32 Co1 C34 67.14(8) . . ?
C32 Co1 C36 40.53(8) . . ?
C32 Co1 C33 40.68(8) . . ?
C1 Co1 C35 155.43(9) . . ?
C1 Co1 N2 96.49(9) . . ?
C1 Co1 C34 151.40(9) . . ?
C1 Co1 C36 116.78(9) . . ?
C1 Co1 C32 96.99(9) . . ?
C1 Co1 C33 113.79(9) . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
N1 C2 C7 118.16(18) . . ?
N1 C2 C3 119.51(18) . . ?
C3 C2 C7 122.32(18) . . ?
C1 N1 C2 166.1(2) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.73(19) . . ?
C6 C5 H5 120.1 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C34 C35 Co1 70.09(11) . . ?
C34 C35 C40 124.32(19) . . ?
C36 C35 Co1 70.82(11) . . ?
C36 C35 C34 108.54(19) . . ?
C36 C35 C40 127.1(2) . . ?
C40 C35 Co1 125.85(15) . . ?
C9 C14 H14 107.6 . . ?
C9 C14 C15 110.74(19) . . ?
C9 C14 C16 112.39(19) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 110.71(19) . . ?
C13 C8 C9 120.81(19) . . ?
C13 C8 C7 119.41(18) . . ?
C9 C8 C7 119.77(19) . . ?
C25 C26 H26 107.6 . . ?
C25 C26 C28 111.52(18) . . ?
C25 C26 C27 111.98(18) . . ?
C28 C26 H26 107.6 . . ?
C28 C26 C27 110.19(18) . . ?
C27 C26 H26 107.6 . . ?
C8 C13 C17 121.95(18) . . ?
C12 C13 C8 118.67(19) . . ?
C12 C13 C17 119.38(19) . . ?
C8 C9 C14 121.72(19) . . ?
C10 C9 C14 119.80(19) . . ?
C10 C9 C8 118.5(2) . . ?
N3 N2 Co1 177.1(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H4 119.3 . . ?
C2 C7 C8 121.08(18) . . ?
C6 C7 C2 117.49(19) . . ?
C6 C7 C8 121.42(18) . . ?
C25 C20 C3 120.00(18) . . ?
C21 C20 C25 120.84(19) . . ?
C21 C20 C3 119.16(18) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C35 C34 Co1 69.28(11) . . ?
C35 C34 C39 124.5(2) . . ?
C33 C34 Co1 71.03(12) . . ?
C33 C34 C35 108.40(19) . . ?
C33 C34 C39 127.1(2) . . ?
C39 C34 Co1 126.99(16) . . ?
C35 C36 Co1 69.97(11) . . ?
C35 C36 C32 107.01(19) . . ?
C35 C36 C41 128.1(2) . . ?
C32 C36 Co1 67.41(11) . . ?
C32 C36 C41 124.82(19) . . ?
C41 C36 Co1 130.09(15) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 120.9(2) . . ?
C21 C22 H22 119.5 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.37(19) . . ?
C7 C6 H6 119.3 . . ?
C24 C25 C26 119.06(19) . . ?
C24 C25 C20 118.3(2) . . ?
C20 C25 C26 122.59(18) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C2 C3 C20 120.84(18) . . ?
C4 C3 C2 117.73(18) . . ?
C4 C3 C20 121.41(18) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C36 C32 Co1 72.06(12) . . ?
C36 C32 C33 109.06(18) . . ?
C36 C32 C37 124.7(2) . . ?
C33 C32 Co1 72.47(12) . . ?
C33 C32 C37 125.9(2) . . ?
C37 C32 Co1 126.87(15) . . ?
C13 C17 C19 111.03(18) . . ?
C13 C17 H17 107.6 . . ?
C13 C17 C18 111.64(17) . . ?
C19 C17 H17 107.6 . . ?
C18 C17 C19 111.01(18) . . ?
C18 C17 H17 107.6 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C21 C29 121.08(18) . . ?
C22 C21 C20 118.6(2) . . ?
C22 C21 C29 120.23(19) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C33 Co1 69.98(12) . . ?
C34 C33 C32 106.79(19) . . ?
C34 C33 C38 127.0(2) . . ?
C32 C33 Co1 66.85(12) . . ?
C32 C33 C38 126.2(2) . . ?
C38 C33 Co1 129.41(15) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C29 C21 113.90(18) . . ?
C30 C29 C31 110.19(19) . . ?
C30 C29 H29 107.6 . . ?
C21 C29 C31 109.85(18) . . ?
C21 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C1 Co1 177.73(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C35 C34 C33 -60.53(15) . . . . ?
Co1 C35 C34 C39 121.4(2) . . . . ?
Co1 C35 C36 C32 57.38(14) . . . . ?
Co1 C35 C36 C41 -125.8(2) . . . . ?
Co1 C34 C33 C32 -56.84(14) . . . . ?
Co1 C34 C33 C38 124.9(2) . . . . ?
Co1 C36 C32 C33 63.46(14) . . . . ?
Co1 C36 C32 C37 -122.9(2) . . . . ?
Co1 C32 C33 C34 58.81(15) . . . . ?
Co1 C32 C33 C38 -122.9(2) . . . . ?
C23 C24 C25 C26 179.0(2) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C23 C22 C21 C20 -0.8(3) . . . . ?
C23 C22 C21 C29 175.4(2) . . . . ?
C2 C7 C6 C5 1.4(3) . . . . ?
N1 C2 C7 C8 -0.7(3) . . . . ?
N1 C2 C7 C6 178.38(18) . . . . ?
N1 C2 C3 C4 -178.86(19) . . . . ?
N1 C2 C3 C20 -0.8(3) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C5 C4 C3 C20 -178.5(2) . . . . ?
C24 C23 C22 C21 -0.1(3) . . . . ?
C35 C34 C33 Co1 59.43(14) . . . . ?
C35 C34 C33 C32 2.6(2) . . . . ?
C35 C34 C33 C38 -175.7(2) . . . . ?
C35 C36 C32 Co1 -58.99(14) . . . . ?
C35 C36 C32 C33 4.5(2) . . . . ?
C35 C36 C32 C37 178.13(19) . . . . ?
C14 C9 C10 C11 177.1(2) . . . . ?
C8 C13 C12 C11 1.1(3) . . . . ?
C8 C13 C17 C19 -117.9(2) . . . . ?
C8 C13 C17 C18 117.6(2) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C8 C7 C6 C5 -179.5(2) . . . . ?
C13 C8 C9 C14 -174.36(19) . . . . ?
C13 C8 C9 C10 3.7(3) . . . . ?
C13 C8 C7 C2 90.4(2) . . . . ?
C13 C8 C7 C6 -88.7(2) . . . . ?
C13 C12 C11 C10 1.5(3) . . . . ?
C9 C8 C13 C12 -3.7(3) . . . . ?
C9 C8 C13 C17 175.06(19) . . . . ?
C9 C8 C7 C2 -90.0(2) . . . . ?
C9 C8 C7 C6 90.9(3) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C7 C2 N1 C1 -36.8(9) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C7 C2 C3 C20 179.26(19) . . . . ?
C7 C8 C13 C12 175.93(18) . . . . ?
C7 C8 C13 C17 -5.3(3) . . . . ?
C7 C8 C9 C14 6.0(3) . . . . ?
C7 C8 C9 C10 -175.96(18) . . . . ?
C20 C21 C29 C30 -152.1(2) . . . . ?
C20 C21 C29 C31 83.8(2) . . . . ?
C12 C13 C17 C19 60.9(2) . . . . ?
C12 C13 C17 C18 -63.6(3) . . . . ?
C12 C11 C10 C9 -1.5(3) . . . . ?
C34 C35 C36 Co1 -60.20(14) . . . . ?
C34 C35 C36 C32 -2.8(2) . . . . ?
C34 C35 C36 C41 174.0(2) . . . . ?
C36 C35 C34 Co1 60.66(14) . . . . ?
C36 C35 C34 C33 0.1(2) . . . . ?
C36 C35 C34 C39 -178.0(2) . . . . ?
C36 C32 C33 Co1 -63.20(14) . . . . ?
C36 C32 C33 C34 -4.4(2) . . . . ?
C36 C32 C33 C38 173.9(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C22 C21 C29 C30 31.8(3) . . . . ?
C22 C21 C29 C31 -92.4(2) . . . . ?
C6 C5 C4 C3 0.2(3) . . . . ?
C25 C20 C3 C2 74.0(3) . . . . ?
C25 C20 C3 C4 -108.0(2) . . . . ?
C25 C20 C21 C22 1.4(3) . . . . ?
C25 C20 C21 C29 -174.82(19) . . . . ?
C3 C2 N1 C1 143.2(8) . . . . ?
C3 C2 C7 C8 179.22(19) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C3 C20 C25 C24 178.54(18) . . . . ?
C3 C20 C25 C26 -0.3(3) . . . . ?
C3 C20 C21 C22 -178.17(19) . . . . ?
C3 C20 C21 C29 5.6(3) . . . . ?
C17 C13 C12 C11 -177.71(19) . . . . ?
C40 C35 C34 Co1 -120.5(2) . . . . ?
C40 C35 C34 C33 179.01(19) . . . . ?
C40 C35 C34 C39 0.9(3) . . . . ?
C40 C35 C36 Co1 121.0(2) . . . . ?
C40 C35 C36 C32 178.3(2) . . . . ?
C40 C35 C36 C41 -4.9(4) . . . . ?
C21 C20 C25 C24 -1.0(3) . . . . ?
C21 C20 C25 C26 -179.84(19) . . . . ?
C21 C20 C3 C2 -106.4(2) . . . . ?
C21 C20 C3 C4 71.6(3) . . . . ?
C28 C26 C25 C24 -65.4(3) . . . . ?
C28 C26 C25 C20 113.4(2) . . . . ?
C15 C14 C9 C8 112.1(2) . . . . ?
C15 C14 C9 C10 -66.0(3) . . . . ?
C16 C14 C9 C8 -123.5(2) . . . . ?
C16 C14 C9 C10 58.4(3) . . . . ?
C37 C32 C33 Co1 123.2(2) . . . . ?
C37 C32 C33 C34 -177.95(19) . . . . ?
C37 C32 C33 C38 0.4(3) . . . . ?
C41 C36 C32 Co1 124.1(2) . . . . ?
C41 C36 C32 C33 -172.47(19) . . . . ?
C41 C36 C32 C37 1.2(3) . . . . ?
C39 C34 C33 Co1 -122.5(2) . . . . ?
C39 C34 C33 C32 -179.4(2) . . . . ?
C39 C34 C33 C38 2.3(4) . . . . ?
C27 C26 C25 C24 58.6(3) . . . . ?
C27 C26 C25 C20 -122.6(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jfig1031
_database_code_depnum_ccdc_archive 'CCDC 1482913'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H52 Co I2 N'
_chemical_formula_sum            'C41 H52 Co I2 N'
_chemical_formula_weight         871.56
_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'
I I -0.4742 1.8119 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1747(2)
_cell_length_b                   21.3662(5)
_cell_length_c                   17.6111(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.1823(13)
_cell_angle_gamma                90
_cell_volume                     3806.29(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.7932.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27176
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.501
_diffrn_reflns_theta_max         25.501
_diffrn_reflns_theta_min         2.922
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5424
_reflns_number_total             7028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.053
_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)+(0.0169P)²+7.0580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4(0.019) H28A(0.034) H28B(0.034) H28C(0.034) H22(0.023)
 H17(0.03) H26(0.018) H14(0.027) H10(0.026) H6(0.02) H19A(0.051) H19B(0.051)
 H19C(0.051) H39A(0.068) H39B(0.068) H39C(0.068) H11(0.03) H12(0.032)
 H23(0.024) H24(0.023) H5(0.021) H27A(0.039) H27B(0.039) H27C(0.039)
 H18A(0.058) H18B(0.058) H18C(0.058) H38A(0.093) H38B(0.093) H38C(0.093)
 H15A(0.065) H15B(0.065) H15C(0.065) H16A(0.05) H16B(0.05) H16C(0.05)
 H41A(0.061) H41B(0.061) H41C(0.061) H40A(0.055) H40B(0.055) H40C(0.055)
 H37A(0.088) H37B(0.088) H37C(0.088) H1A(0.022) H1B(0.022) H2A(0.055)
 H2B(0.055) H2C(0.055) H3A(0.063) H3B(0.063) H3C(0.063) H2AA(0.055) H2AB(0.055)
 H2AC(0.055) H3AA(0.063) H3AB(0.063) H3AC(0.063)
 Fixed X: H4(0.4301) H28A(0.1808) H28B(0.0613) H28C(0.0959) H22(0.6584)
 H17(0.2768) H26(0.2561) H14(0.7233) H10(0.3668) H6(0.4906) H19A(0.1806)
 H19B(0.2422) H19C(0.1069) H39A(0.7584) H39B(0.7729) H39C(0.6449) H11(0.5785)
 H12(0.7501) H23(0.4763) H24(0.2853) H5(0.4437) H27A(0.074) H27B(0.2092)
 H27C(0.1245) H18A(0.1126) H18B(0.2524) H18C(0.191) H38A(0.8006) H38B(0.8787)
 H38C(0.8458) H15A(0.7709) H15B(0.9012) H15C(0.8759) H16A(0.8922) H16B(0.9254)
 H16C(0.8065) H41A(0.3121) H41B(0.4192) H41C(0.3571) H40A(0.4627) H40B(0.4618)
 H40C(0.3468) H37A(0.5243) H37B(0.6724) H37C(0.644) H1A(0.6672) H1B(0.6816)
 H2A(0.8309) H2B(0.883) H2C(0.7726) H3A(0.6862) H3B(0.8291) H3C(0.7866)
 H2AA(0.8397) H2AB(0.8994) H2AC(0.8232) H3AA(0.6305) H3AB(0.7882) H3AC(0.7132)
 Fixed Y: H4(0.5157) H28A(0.2644) H28B(0.2995) H28C(0.3156) H22(0.3717)
 H17(0.4409) H26(0.3449) H14(0.3933) H10(0.3783) H6(0.5226) H19A(0.4282)
 H19B(0.4913) H19C(0.4643) H39A(0.2674) H39B(0.2275) H39C(0.2702) H11(0.349)
 H12(0.3495) H23(0.3163) H24(0.3103) H5(0.5728) H27A(0.4121) H27B(0.4498)
 H27C(0.4288) H18A(0.3634) H18B(0.3315) H18C(0.3279) H38A(0.1611) H38B(0.1363)
 H38C(0.2093) H15A(0.2898) H15B(0.3249) H15C(0.3161) H16A(0.4327) H16B(0.4392)
 H16C(0.4786) H41A(0.082) H41B(0.0271) H41C(0.0458) H40A(0.2205) H40B(0.1486)
 H40C(0.175) H37A(0.0382) H37B(0.0257) H37C(0.0774) H1A(0.4673) H1B(0.4511)
 H2A(0.3652) H2B(0.4227) H2C(0.3766) H3A(0.5086) H3B(0.5052) H3C(0.4538)
 H2AA(0.3851) H2AB(0.4314) H2AC(0.3692) H3AA(0.5237) H3AB(0.5202) H3AC(0.4873)
 Fixed Z: H4(0.3653) H28A(0.3858) H28B(0.3368) H28C(0.4254) H22(0.5532)
 H17(0.1166) H26(0.3063) H14(0.21) H10(-0.0597) H6(0.1432) H19A(-0.0407) H19B(-
 0.0032) H19C(0.0221) H39A(0.3412) H39B(0.4185) H39C(0.3974) H11(-0.0829)
 H12(0.0153) H23(0.585) H24(0.4994) H5(0.254) H27A(0.3126) H27B(0.3324)
 H27C(0.3995) H18A(0.1006) H18B(0.1268) H18C(0.0393) H38A(0.1837) H38B(0.2616)
 H38C(0.251) H15A(0.1741) H15B(0.2113) H15C(0.1207) H16A(0.1007) H16B(0.1912)
 H16C(0.1477) H41A(0.3279) H41B(0.3398) H41C(0.2555) H40A(0.4323) H40B(0.4579)
 H40C(0.3972) H37A(0.1764) H37B(0.2136) H37C(0.1482) H1A(0.3865) H1B(0.3748)
 H2A(0.4421) H2B(0.3953) H2C(0.3551) H3A(0.5125) H3B(0.4826) H3C(0.5414)
 H2AA(0.4909) H2AB(0.4319) H2AC(0.4016) H3AA(0.461) H3AB(0.4651) H3AC(0.5298)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.24121(3) 0.19595(2) 0.22183(2) 0.02073(8) Uani 1 1 d . . . . .
I2 I 0.51692(4) 0.20320(2) 0.09724(2) 0.03297(10) Uani 1 1 d . . . . .
Co1 Co 0.49779(6) 0.19492(3) 0.24144(3) 0.01618(13) Uani 1 1 d . . . . .
C8 C 0.5187(4) 0.40412(19) 0.1113(2) 0.0162(9) Uani 1 1 d . . . . .
C1AA C 0.4828(4) 0.40036(19) 0.2530(2) 0.0116(9) Uani 1 1 d . . . . .
C4 C 0.4469(4) 0.4945(2) 0.3199(2) 0.0162(9) Uani 1 1 d . . . . .
H4 H 0.4301 0.5157 0.3653 0.019 Uiso 1 1 calc R . . . .
C32 C 0.6409(4) 0.1887(2) 0.3346(2) 0.0228(10) Uani 1 1 d . . . . .
C28 C 0.1330(4) 0.3041(2) 0.3782(2) 0.0227(10) Uani 1 1 d . . . . .
H28A H 0.1808 0.2644 0.3858 0.034 Uiso 1 1 calc GR . . . .
H28B H 0.0613 0.2995 0.3368 0.034 Uiso 1 1 calc GR . . . .
H28C H 0.0959 0.3156 0.4254 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.5810(4) 0.3697(2) 0.5179(2) 0.0195(10) Uani 1 1 d . . . . .
H22 H 0.6584 0.3717 0.5532 0.023 Uiso 1 1 calc R . . . .
C17 C 0.2707(4) 0.4152(2) 0.0689(2) 0.0247(11) Uani 1 1 d . . . . .
H17 H 0.2768 0.4409 0.1166 0.030 Uiso 1 1 calc R . . . .
C34 C 0.4948(4) 0.1084(2) 0.3018(2) 0.0208(10) Uani 1 1 d . . . . .
N1 N 0.4944(3) 0.33479(17) 0.25069(16) 0.0123(7) Uani 1 1 d . . . . .
C7 C 0.4943(4) 0.43414(19) 0.18502(19) 0.0110(9) Uani 1 1 d . . . . .
C0AA C 0.4963(4) 0.2806(2) 0.2461(2) 0.0139(9) Uani 1 1 d . . . . .
C33 C 0.5203(4) 0.1609(2) 0.3520(2) 0.0191(10) Uani 1 1 d . . . . .
C26 C 0.2282(4) 0.3554(2) 0.3575(2) 0.0148(9) Uani 1 1 d . . . . .
H26 H 0.2561 0.3449 0.3063 0.018 Uiso 1 1 calc R . . . .
C14 C 0.7602(4) 0.3858(2) 0.1605(2) 0.0224(11) Uani 1 1 d . . . . .
H14 H 0.7233 0.3933 0.2100 0.027 Uiso 1 1 calc R . . . .
C36 C 0.6850(5) 0.1570(2) 0.2716(3) 0.0283(12) Uani 1 1 d . . . . .
C10 C 0.4369(5) 0.3801(2) -0.0195(2) 0.0215(10) Uani 1 1 d . . . . .
H10 H 0.3668 0.3783 -0.0597 0.026 Uiso 1 1 calc R . . . .
C2AA C 0.4623(4) 0.42969(19) 0.3215(2) 0.0110(8) Uani 1 1 d . . . . .
C25 C 0.3533(4) 0.36077(19) 0.4136(2) 0.0132(9) Uani 1 1 d . . . . .
C6 C 0.4814(4) 0.49864(19) 0.1878(2) 0.0165(9) Uani 1 1 d . . . . .
H6 H 0.4906 0.5226 0.1432 0.020 Uiso 1 1 calc R . . . .
C19 C 0.1932(5) 0.4531(2) 0.0062(3) 0.0341(13) Uani 1 1 d . . . . .
H19A H 0.1806 0.4282 -0.0407 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.2422 0.4913 -0.0032 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.1069 0.4643 0.0221 0.051 Uiso 1 1 calc GR . . . .
C39 C 0.7104(5) 0.2433(2) 0.3766(3) 0.0452(15) Uani 1 1 d . . . . .
H39A H 0.7584 0.2674 0.3412 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.7729 0.2275 0.4185 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.6449 0.2702 0.3974 0.068 Uiso 1 1 calc GR . . . .
C11 C 0.5624(5) 0.3621(2) -0.0332(2) 0.0254(11) Uani 1 1 d . . . . .
H11 H 0.5785 0.3490 -0.0829 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6647(5) 0.3632(2) 0.0250(2) 0.0265(11) Uani 1 1 d . . . . .
H12 H 0.7501 0.3495 0.0153 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4732(4) 0.3365(2) 0.5368(2) 0.0204(10) Uani 1 1 d . . . . .
H23 H 0.4763 0.3163 0.5850 0.024 Uiso 1 1 calc R . . . .
C20 C 0.4636(4) 0.39470(19) 0.39520(19) 0.0127(9) Uani 1 1 d . . . . .
C24 C 0.3598(4) 0.3326(2) 0.4854(2) 0.0188(10) Uani 1 1 d . . . . .
H24 H 0.2853 0.3103 0.4994 0.023 Uiso 1 1 calc R . . . .
C5 C 0.4556(4) 0.5287(2) 0.2538(2) 0.0178(9) Uani 1 1 d . . . . .
H5 H 0.4437 0.5728 0.2540 0.021 Uiso 1 1 calc R . . . .
C13 C 0.6443(4) 0.3842(2) 0.0980(2) 0.0176(10) Uani 1 1 d . . . . .
C27 C 0.1522(4) 0.4170(2) 0.3498(2) 0.0258(11) Uani 1 1 d . . . . .
H27A H 0.0740 0.4121 0.3126 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.2092 0.4498 0.3324 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.1245 0.4288 0.3995 0.039 Uiso 1 1 calc GR . . . .
C35 C 0.5936(5) 0.1065(2) 0.2520(2) 0.0293(12) Uani 1 1 d . . . . .
C21 C 0.5785(4) 0.4006(2) 0.4479(2) 0.0167(9) Uani 1 1 d . . . . .
C18 C 0.2003(5) 0.3540(3) 0.0854(3) 0.0387(14) Uani 1 1 d . . . . .
H18A H 0.1126 0.3634 0.1006 0.058 Uiso 1 1 calc GR . . . .
H18B H 0.2524 0.3315 0.1268 0.058 Uiso 1 1 calc GR . . . .
H18C H 0.1910 0.3279 0.0393 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.8136(6) 0.1668(3) 0.2392(4) 0.062(2) Uani 1 1 d . . . . .
H38A H 0.8006 0.1611 0.1837 0.093 Uiso 1 1 calc GR . . . .
H38B H 0.8787 0.1363 0.2616 0.093 Uiso 1 1 calc GR . . . .
H38C H 0.8458 0.2093 0.2510 0.093 Uiso 1 1 calc GR . . . .
C15 C 0.8336(5) 0.3236(2) 0.1672(3) 0.0437(15) Uani 1 1 d . . . . .
H15A H 0.7709 0.2898 0.1741 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.9012 0.3249 0.2113 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.8759 0.3161 0.1207 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.8543(5) 0.4387(2) 0.1490(3) 0.0333(12) Uani 1 1 d . . . . .
H16A H 0.8922 0.4327 0.1007 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.9254 0.4392 0.1912 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.8065 0.4786 0.1477 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.3865(5) 0.0618(2) 0.3067(3) 0.0406(14) Uani 1 1 d . . . . .
H41A H 0.3121 0.0820 0.3279 0.061 Uiso 1 1 calc GR . . . .
H41B H 0.4192 0.0271 0.3398 0.061 Uiso 1 1 calc GR . . . .
H41C H 0.3571 0.0458 0.2555 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.4117(4) 0.40081(19) 0.0523(2) 0.0170(9) Uani 1 1 d . . . . .
C40 C 0.4411(5) 0.1777(3) 0.4153(2) 0.0364(14) Uani 1 1 d . . . . .
H40A H 0.4627 0.2205 0.4323 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.4618 0.1486 0.4579 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.3468 0.1750 0.3972 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.6100(7) 0.0577(2) 0.1924(3) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.5243 0.0382 0.1764 0.088 Uiso 1 1 calc GR . . . .
H37B H 0.6724 0.0257 0.2136 0.088 Uiso 1 1 calc GR . . . .
H37C H 0.6440 0.0774 0.1482 0.088 Uiso 1 1 calc GR . . . .
C1 C 0.6977(4) 0.4387(2) 0.4298(2) 0.0187(10) Uani 1 1 d . . . . .
H1A H 0.6672 0.4673 0.3865 0.022 Uiso 0.608(16) 1 calc R . P A 1
H1B H 0.6816 0.4511 0.3748 0.022 Uiso 0.392(16) 1 calc R . P A 2
C2 C 0.8057(13) 0.3971(6) 0.4032(8) 0.037(3) Uani 0.608(16) 1 d . . P A 1
H2A H 0.8309 0.3652 0.4421 0.055 Uiso 0.608(16) 1 calc GR . P A 1
H2B H 0.8830 0.4227 0.3953 0.055 Uiso 0.608(16) 1 calc GR . P A 1
H2C H 0.7726 0.3766 0.3551 0.055 Uiso 0.608(16) 1 calc GR . P A 1
C3 C 0.7552(16) 0.4804(8) 0.4979(7) 0.042(4) Uani 0.608(16) 1 d . . P A 1
H3A H 0.6862 0.5086 0.5125 0.063 Uiso 0.608(16) 1 calc GR . P A 1
H3B H 0.8291 0.5052 0.4826 0.063 Uiso 0.608(16) 1 calc GR . P A 1
H3C H 0.7866 0.4538 0.5414 0.063 Uiso 0.608(16) 1 calc GR . P A 1
C2A C 0.826(2) 0.4030(11) 0.4394(12) 0.037(3) Uani 0.392(16) 1 d . . P A 2
H2AA H 0.8397 0.3851 0.4909 0.055 Uiso 0.392(16) 1 calc GR . P A 2
H2AB H 0.8994 0.4314 0.4319 0.055 Uiso 0.392(16) 1 calc GR . P A 2
H2AC H 0.8232 0.3692 0.4016 0.055 Uiso 0.392(16) 1 calc GR . P A 2
C3A C 0.708(3) 0.4975(13) 0.4753(12) 0.042(4) Uani 0.392(16) 1 d . . P A 2
H3AA H 0.6305 0.5237 0.4610 0.063 Uiso 0.392(16) 1 calc GR . P A 2
H3AB H 0.7882 0.5202 0.4651 0.063 Uiso 0.392(16) 1 calc GR . P A 2
H3AC H 0.7132 0.4873 0.5298 0.063 Uiso 0.392(16) 1 calc GR . P A 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
I1 Co1 2.5963(6) . ?
I2 Co1 2.5739(6) . ?
Co1 C32 2.077(4) . ?
Co1 C34 2.134(4) . ?
Co1 C0AA 1.832(5) . ?
Co1 C33 2.068(4) . ?
Co1 C36 2.086(5) . ?
Co1 C35 2.124(4) . ?
C8 C7 1.493(5) . ?
C8 C13 1.390(6) . ?
C8 C9 1.424(6) . ?
C1AA N1 1.407(5) . ?
C1AA C7 1.414(5) . ?
C1AA C2AA 1.395(5) . ?
C4 H4 0.9500 . ?
C4 C2AA 1.393(6) . ?
C4 C5 1.386(5) . ?
C32 C33 1.426(6) . ?
C32 C36 1.413(6) . ?
C32 C39 1.515(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.532(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C22 C21 1.396(5) . ?
C17 H17 1.0000 . ?
C17 C19 1.519(6) . ?
C17 C18 1.534(7) . ?
C17 C9 1.526(6) . ?
C34 C33 1.435(6) . ?
C34 C35 1.403(6) . ?
C34 C41 1.494(6) . ?
N1 C0AA 1.161(5) . ?
C7 C6 1.386(6) . ?
C33 C40 1.487(6) . ?
C26 H26 1.0000 . ?
C26 C25 1.530(5) . ?
C26 C27 1.527(6) . ?
C14 H14 1.0000 . ?
C14 C13 1.524(6) . ?
C14 C15 1.523(6) . ?
C14 C16 1.509(6) . ?
C36 C35 1.441(7) . ?
C36 C38 1.498(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(6) . ?
C10 C9 1.389(5) . ?
C2AA C20 1.497(5) . ?
C25 C20 1.403(6) . ?
C25 C24 1.394(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(6) . ?
C20 C21 1.418(5) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 C37 1.503(6) . ?
C21 C1 1.523(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C1 H1A 1.0000 . ?
C1 H1B 1.0000 . ?
C1 C2 1.525(14) . ?
C1 C3 1.558(14) . ?
C1 C2A 1.51(2) . ?
C1 C3A 1.49(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Co1 I1 92.87(2) . . ?
C32 Co1 I1 135.63(13) . . ?
C32 Co1 I2 131.50(13) . . ?
C32 Co1 C34 66.27(17) . . ?
C32 Co1 C36 39.68(17) . . ?
C32 Co1 C35 66.27(18) . . ?
C34 Co1 I1 90.32(12) . . ?
C34 Co1 I2 123.87(12) . . ?
C0AA Co1 I1 89.10(13) . . ?
C0AA Co1 I2 88.72(11) . . ?
C0AA Co1 C32 92.13(17) . . ?
C0AA Co1 C34 147.39(16) . . ?
C0AA Co1 C33 108.01(17) . . ?
C0AA Co1 C36 112.86(19) . . ?
C0AA Co1 C35 152.9(2) . . ?
C33 Co1 I1 97.81(12) . . ?
C33 Co1 I2 160.19(12) . . ?
C33 Co1 C32 40.24(17) . . ?
C33 Co1 C34 39.91(16) . . ?
C33 Co1 C36 67.54(17) . . ?
C33 Co1 C35 66.53(16) . . ?
C36 Co1 I1 156.19(13) . . ?
C36 Co1 I2 96.56(12) . . ?
C36 Co1 C34 66.30(17) . . ?
C36 Co1 C35 40.03(19) . . ?
C35 Co1 I1 117.68(15) . . ?
C35 Co1 I2 93.73(11) . . ?
C35 Co1 C34 38.47(16) . . ?
C13 C8 C7 121.3(4) . . ?
C13 C8 C9 120.5(4) . . ?
C9 C8 C7 118.1(4) . . ?
N1 C1AA C7 118.0(3) . . ?
C2AA C1AA N1 119.6(3) . . ?
C2AA C1AA C7 122.5(4) . . ?
C2AA C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C2AA 121.7(4) . . ?
C33 C32 Co1 69.5(2) . . ?
C33 C32 C39 125.6(4) . . ?
C36 C32 Co1 70.5(3) . . ?
C36 C32 C33 108.8(4) . . ?
C36 C32 C39 125.5(5) . . ?
C39 C32 Co1 126.0(3) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C19 C17 H17 107.3 . . ?
C19 C17 C18 112.1(4) . . ?
C19 C17 C9 113.1(4) . . ?
C18 C17 H17 107.3 . . ?
C9 C17 H17 107.3 . . ?
C9 C17 C18 109.4(4) . . ?
C33 C34 Co1 67.5(2) . . ?
C33 C34 C41 124.8(4) . . ?
C35 C34 Co1 70.4(2) . . ?
C35 C34 C33 108.2(4) . . ?
C35 C34 C41 126.9(4) . . ?
C41 C34 Co1 131.0(3) . . ?
C0AA N1 C1AA 175.7(4) . . ?
C1AA C7 C8 123.7(4) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 C1AA 117.5(3) . . ?
N1 C0AA Co1 178.5(3) . . ?
C32 C33 Co1 70.3(2) . . ?
C32 C33 C34 107.2(4) . . ?
C32 C33 C40 127.5(4) . . ?
C34 C33 Co1 72.5(2) . . ?
C34 C33 C40 125.0(4) . . ?
C40 C33 Co1 127.4(3) . . ?
C28 C26 H26 107.6 . . ?
C25 C26 C28 113.8(3) . . ?
C25 C26 H26 107.6 . . ?
C27 C26 C28 108.1(3) . . ?
C27 C26 H26 107.6 . . ?
C27 C26 C25 111.7(3) . . ?
C13 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C13 111.8(4) . . ?
C16 C14 H14 107.4 . . ?
C16 C14 C13 111.9(3) . . ?
C16 C14 C15 110.6(4) . . ?
C32 C36 Co1 69.8(3) . . ?
C32 C36 C35 107.2(4) . . ?
C32 C36 C38 126.7(5) . . ?
C35 C36 Co1 71.4(3) . . ?
C35 C36 C38 125.5(5) . . ?
C38 C36 Co1 131.3(3) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C1AA C2AA C20 122.5(4) . . ?
C4 C2AA C1AA 117.1(3) . . ?
C4 C2AA C20 120.3(3) . . ?
C20 C25 C26 121.3(3) . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 C20 118.1(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C25 C20 C2AA 121.8(3) . . ?
C25 C20 C21 121.2(3) . . ?
C21 C20 C2AA 116.9(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.4 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C8 C13 C14 121.8(4) . . ?
C8 C13 C12 118.9(4) . . ?
C12 C13 C14 119.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C35 Co1 71.2(3) . . ?
C34 C35 C36 108.5(4) . . ?
C34 C35 C37 126.7(5) . . ?
C36 C35 Co1 68.5(3) . . ?
C36 C35 C37 124.7(5) . . ?
C37 C35 Co1 129.8(3) . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 C1 119.9(4) . . ?
C20 C21 C1 122.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C8 C9 C17 120.7(3) . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 C17 120.6(4) . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C1 H1A 107.3 . . ?
C21 C1 H1B 107.0 . . ?
C21 C1 C2 111.7(6) . . ?
C21 C1 C3 112.8(6) . . ?
C2 C1 H1A 107.3 . . ?
C2 C1 C3 110.3(7) . . ?
C3 C1 H1A 107.3 . . ?
C2A C1 C21 114.0(10) . . ?
C2A C1 H1B 107.0 . . ?
C3A C1 C21 110.6(10) . . ?
C3A C1 H1B 107.0 . . ?
C3A C1 C2A 110.8(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C32 C33 C34 63.6(3) . . . . ?
Co1 C32 C33 C40 -122.5(4) . . . . ?
Co1 C32 C36 C35 -62.1(3) . . . . ?
Co1 C32 C36 C38 127.1(5) . . . . ?
Co1 C34 C33 C32 -62.1(3) . . . . ?
Co1 C34 C33 C40 123.8(4) . . . . ?
Co1 C34 C35 C36 58.6(3) . . . . ?
Co1 C34 C35 C37 -126.1(5) . . . . ?
Co1 C36 C35 C34 -60.2(3) . . . . ?
Co1 C36 C35 C37 124.4(5) . . . . ?
C8 C7 C6 C5 178.4(4) . . . . ?
C1AA C7 C6 C5 -1.4(6) . . . . ?
C1AA C2AA C20 C25 -80.6(5) . . . . ?
C1AA C2AA C20 C21 103.2(4) . . . . ?
C4 C2AA C20 C25 102.7(5) . . . . ?
C4 C2AA C20 C21 -73.4(5) . . . . ?
C32 C36 C35 Co1 61.0(3) . . . . ?
C32 C36 C35 C34 0.8(5) . . . . ?
C32 C36 C35 C37 -174.6(4) . . . . ?
C28 C26 C25 C20 165.5(4) . . . . ?
C28 C26 C25 C24 -15.4(5) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C22 C21 C1 C2 80.5(7) . . . . ?
C22 C21 C1 C3 -44.3(9) . . . . ?
C22 C21 C1 C2A 53.3(10) . . . . ?
C22 C21 C1 C3A -72.3(11) . . . . ?
N1 C1AA C7 C8 -0.3(6) . . . . ?
N1 C1AA C7 C6 179.4(4) . . . . ?
N1 C1AA C2AA C4 -177.8(4) . . . . ?
N1 C1AA C2AA C20 5.4(6) . . . . ?
C7 C8 C13 C14 6.3(6) . . . . ?
C7 C8 C13 C12 -172.5(4) . . . . ?
C7 C8 C9 C17 -12.1(6) . . . . ?
C7 C8 C9 C10 172.2(4) . . . . ?
C7 C1AA C2AA C4 3.0(6) . . . . ?
C7 C1AA C2AA C20 -173.7(4) . . . . ?
C7 C6 C5 C4 2.4(6) . . . . ?
C33 C32 C36 Co1 59.1(3) . . . . ?
C33 C32 C36 C35 -3.0(5) . . . . ?
C33 C32 C36 C38 -173.8(4) . . . . ?
C33 C34 C35 Co1 -57.0(3) . . . . ?
C33 C34 C35 C36 1.6(5) . . . . ?
C33 C34 C35 C37 176.9(5) . . . . ?
C26 C25 C20 C2AA 2.9(6) . . . . ?
C26 C25 C20 C21 178.9(4) . . . . ?
C26 C25 C24 C23 179.3(4) . . . . ?
C36 C32 C33 Co1 -59.7(3) . . . . ?
C36 C32 C33 C34 3.9(5) . . . . ?
C36 C32 C33 C40 177.8(4) . . . . ?
C10 C11 C12 C13 -1.9(7) . . . . ?
C2AA C1AA C7 C8 178.8(4) . . . . ?
C2AA C1AA C7 C6 -1.4(6) . . . . ?
C2AA C4 C5 C6 -0.7(6) . . . . ?
C2AA C20 C21 C22 178.3(4) . . . . ?
C2AA C20 C21 C1 -2.1(6) . . . . ?
C25 C20 C21 C22 2.2(6) . . . . ?
C25 C20 C21 C1 -178.3(4) . . . . ?
C19 C17 C9 C8 139.3(4) . . . . ?
C19 C17 C9 C10 -45.1(6) . . . . ?
C39 C32 C33 Co1 120.2(4) . . . . ?
C39 C32 C33 C34 -176.2(4) . . . . ?
C39 C32 C33 C40 -2.3(7) . . . . ?
C39 C32 C36 Co1 -120.8(4) . . . . ?
C39 C32 C36 C35 177.1(4) . . . . ?
C39 C32 C36 C38 6.3(7) . . . . ?
C11 C10 C9 C8 1.0(6) . . . . ?
C11 C10 C9 C17 -174.7(4) . . . . ?
C11 C12 C13 C8 -0.1(7) . . . . ?
C11 C12 C13 C14 -178.9(4) . . . . ?
C23 C22 C21 C20 -2.4(6) . . . . ?
C23 C22 C21 C1 178.0(4) . . . . ?
C20 C25 C24 C23 -1.6(6) . . . . ?
C20 C21 C1 C2 -99.0(7) . . . . ?
C20 C21 C1 C3 136.2(8) . . . . ?
C20 C21 C1 C2A -126.2(10) . . . . ?
C20 C21 C1 C3A 108.2(10) . . . . ?
C24 C25 C20 C2AA -176.2(4) . . . . ?
C24 C25 C20 C21 -0.2(6) . . . . ?
C5 C4 C2AA C1AA -1.9(6) . . . . ?
C5 C4 C2AA C20 174.9(4) . . . . ?
C13 C8 C7 C1AA -78.5(5) . . . . ?
C13 C8 C7 C6 101.7(5) . . . . ?
C13 C8 C9 C17 172.7(4) . . . . ?
C13 C8 C9 C10 -3.0(6) . . . . ?
C27 C26 C25 C20 -71.7(5) . . . . ?
C27 C26 C25 C24 107.4(4) . . . . ?
C35 C34 C33 Co1 58.8(3) . . . . ?
C35 C34 C33 C32 -3.4(5) . . . . ?
C35 C34 C33 C40 -177.4(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C18 C17 C9 C8 -95.0(5) . . . . ?
C18 C17 C9 C10 80.6(5) . . . . ?
C38 C36 C35 Co1 -128.0(5) . . . . ?
C38 C36 C35 C34 171.8(4) . . . . ?
C38 C36 C35 C37 -3.6(8) . . . . ?
C15 C14 C13 C8 130.3(4) . . . . ?
C15 C14 C13 C12 -50.9(5) . . . . ?
C16 C14 C13 C8 -105.0(5) . . . . ?
C16 C14 C13 C12 73.8(5) . . . . ?
C41 C34 C33 Co1 -125.2(4) . . . . ?
C41 C34 C33 C32 172.7(4) . . . . ?
C41 C34 C33 C40 -1.4(7) . . . . ?
C41 C34 C35 Co1 127.1(4) . . . . ?
C41 C34 C35 C36 -174.4(4) . . . . ?
C41 C34 C35 C37 1.0(8) . . . . ?
C9 C8 C7 C1AA 106.3(5) . . . . ?
C9 C8 C7 C6 -73.5(5) . . . . ?
C9 C8 C13 C14 -178.7(4) . . . . ?
C9 C8 C13 C12 2.5(6) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_jfig1031            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          11 Note  
RESPONSE: Reflections omitted after scaling of data due to beam stop.  Attempts to re-integrate data to account for scaling does not result in the incorporation of missing low angle unique reflections.
;
####################################################################### 
# 
# 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 
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data_jfigcu73
_database_code_depnum_ccdc_archive 'CCDC 1482914'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H84 Co2 N2'
_chemical_formula_sum            'C72 H84 Co2 N2'
_chemical_formula_weight         1095.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.1006(17)
_cell_length_b                   10.4530(7)
_cell_length_c                   21.8596(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.775(4)
_cell_angle_gamma                90
_cell_volume                     6484.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.63
_cell_measurement_theta_min      4.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.6728.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11261
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        50.431
_diffrn_reflns_theta_max         50.431
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2234
_reflns_number_total             3378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.070
_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)+(0.1249P)²+5.3137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C33, C32, C36, C35, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C9(H9), C22(H22), C17(H17), C29(H29)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C13(H13), C6(H6), C26(H26), C36(H36), C15(H15), C27(H27), C33(H33),
 C35(H35), C14(H14), C4(H4), C34(H34), C5(H5), C32(H32)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C30(H30A,H30B,
 H30C), C23(H23A,H23B,H23C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74410(4) 0.16126(10) 0.46730(5) 0.0444(5) Uani 1 1 d . . . . .
N1 N 0.6684(2) 0.3525(5) 0.4399(3) 0.0454(16) Uani 1 1 d . . . . .
C20 C 0.5956(2) 0.3919(6) 0.5065(3) 0.0335(17) Uani 1 1 d . . . . .
C7 C 0.5864(2) 0.3723(6) 0.4372(3) 0.0373(18) Uani 1 1 d . . . . .
C2 C 0.6226(2) 0.3596(6) 0.4044(3) 0.0347(17) Uani 1 1 d . . . . .
C8 C 0.6490(3) 0.3593(7) 0.3002(3) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.6038(2) 0.2879(7) 0.5501(3) 0.0431(19) Uani 1 1 d . . . . .
C3 C 0.6129(3) 0.3666(7) 0.3381(3) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.6830(3) 0.5727(7) 0.3449(3) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.6629 0.5532 0.3754 0.065 Uiso 1 1 calc R . . . .
C28 C 0.5934(3) 0.5179(7) 0.5281(3) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.6817(3) 0.4555(7) 0.3031(3) 0.052(2) Uani 1 1 d . . . . .
C1 C 0.7053(3) 0.3025(6) 0.4667(3) 0.0365(18) Uani 1 1 d . . . . .
C16 C 0.6471(4) 0.2574(7) 0.2556(3) 0.068(3) Uani 1 1 d . . . . .
C22 C 0.6073(3) 0.1532(6) 0.5289(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.6124 0.1555 0.4852 0.064 Uiso 1 1 calc R . . . .
C25 C 0.6083(3) 0.3187(9) 0.6138(4) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.6136 0.2525 0.6443 0.076 Uiso 1 1 calc R . . . .
C13 C 0.7146(3) 0.4518(8) 0.2638(4) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.7380 0.5162 0.2668 0.081 Uiso 1 1 calc R . . . .
C6 C 0.5408(3) 0.3836(10) 0.4034(4) 0.077(3) Uani 1 1 d . . . . .
H6 H 0.5158 0.3917 0.4247 0.092 Uiso 1 1 calc R . . . .
C26 C 0.6050(3) 0.4453(11) 0.6327(4) 0.074(3) Uani 1 1 d . . . . .
H26 H 0.6075 0.4639 0.6759 0.089 Uiso 1 1 calc R . . . .
C11 C 0.7325(3) 0.6081(8) 0.3836(4) 0.078(3) Uani 1 1 d . . . . .
H11A H 0.7465 0.5336 0.4080 0.116 Uiso 1 1 calc GR . . . .
H11B H 0.7299 0.6787 0.4121 0.116 Uiso 1 1 calc GR . . . .
H11C H 0.7525 0.6344 0.3552 0.116 Uiso 1 1 calc GR . . . .
C17 C 0.6132(4) 0.1503(8) 0.2479(4) 0.085(3) Uani 1 1 d . . . . .
H17 H 0.5965 0.1513 0.2832 0.102 Uiso 1 1 calc R . . . .
C36 C 0.7594(3) -0.0284(8) 0.4532(4) 0.070(2) Uani 1 1 d . U . . .
H36 H 0.7786 -0.0845 0.4823 0.084 Uiso 1 1 calc R . . . .
C15 C 0.6798(4) 0.2603(9) 0.2169(4) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.6792 0.1943 0.1869 0.096 Uiso 1 1 calc R . . . .
C27 C 0.5986(3) 0.5390(9) 0.5917(5) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.5975 0.6244 0.6063 0.082 Uiso 1 1 calc R . . . .
C33 C 0.6972(3) 0.0633(9) 0.3998(4) 0.073(2) Uani 1 1 d . U . . .
H33 H 0.6649 0.0842 0.3847 0.087 Uiso 1 1 calc R . . . .
C24 C 0.6485(3) 0.0828(8) 0.5696(4) 0.080(3) Uani 1 1 d . . . . .
H24A H 0.6778 0.1291 0.5694 0.120 Uiso 1 1 calc GR . . . .
H24B H 0.6504 -0.0037 0.5531 0.120 Uiso 1 1 calc GR . . . .
H24C H 0.6440 0.0776 0.6126 0.120 Uiso 1 1 calc GR . . . .
C29 C 0.5863(3) 0.6294(7) 0.4831(5) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.5862 0.5969 0.4401 0.079 Uiso 1 1 calc R . . . .
C35 C 0.7763(3) 0.0479(8) 0.4116(4) 0.065(2) Uani 1 1 d . U . . .
H35 H 0.8081 0.0576 0.4081 0.079 Uiso 1 1 calc R . . . .
C14 C 0.7120(5) 0.3542(10) 0.2216(4) 0.094(4) Uani 1 1 d . . . . .
H14 H 0.7336 0.3527 0.1948 0.113 Uiso 1 1 calc R . . . .
C4 C 0.5679(4) 0.3823(10) 0.3073(4) 0.085(3) Uani 1 1 d . . . . .
H4 H 0.5609 0.3928 0.2630 0.103 Uiso 1 1 calc R . . . .
C18 C 0.5778(4) 0.1536(9) 0.1867(4) 0.099(4) Uani 1 1 d . . . . .
H18A H 0.5605 0.2347 0.1830 0.149 Uiso 1 1 calc GR . . . .
H18B H 0.5556 0.0824 0.1850 0.149 Uiso 1 1 calc GR . . . .
H18C H 0.5940 0.1460 0.1521 0.149 Uiso 1 1 calc GR . . . .
C34 C 0.7341(3) 0.1111(8) 0.3737(4) 0.071(2) Uani 1 1 d . U . . .
H34 H 0.7322 0.1695 0.3399 0.085 Uiso 1 1 calc R . . . .
C30 C 0.5388(3) 0.6956(8) 0.4819(6) 0.098(4) Uani 1 1 d . . . . .
H30A H 0.5131 0.6340 0.4688 0.148 Uiso 1 1 calc GR . . . .
H30B H 0.5346 0.7671 0.4523 0.148 Uiso 1 1 calc GR . . . .
H30C H 0.5384 0.7276 0.5239 0.148 Uiso 1 1 calc GR . . . .
C23 C 0.5612(3) 0.0816(8) 0.5276(6) 0.101(4) Uani 1 1 d . . . . .
H23A H 0.5511 0.0973 0.5668 0.151 Uiso 1 1 calc GR . . . .
H23B H 0.5661 -0.0103 0.5230 0.151 Uiso 1 1 calc GR . . . .
H23C H 0.5368 0.1120 0.4922 0.151 Uiso 1 1 calc GR . . . .
C10 C 0.6608(4) 0.6879(8) 0.3057(4) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.6775 0.7036 0.2721 0.130 Uiso 1 1 calc GR . . . .
H10B H 0.6632 0.7636 0.3327 0.130 Uiso 1 1 calc GR . . . .
H10C H 0.6276 0.6700 0.2874 0.130 Uiso 1 1 calc GR . . . .
C5 C 0.5312(3) 0.3834(12) 0.3393(5) 0.111(4) Uani 1 1 d . . . . .
H5 H 0.4994 0.3840 0.3163 0.133 Uiso 1 1 calc R . . . .
C32 C 0.7132(4) -0.0148(9) 0.4483(5) 0.084(3) Uani 1 1 d . U . . .
H32 H 0.6950 -0.0534 0.4743 0.101 Uiso 1 1 calc R . . . .
C19 C 0.6387(4) 0.0153(9) 0.2465(4) 0.101(4) Uani 1 1 d . . . . .
H19A H 0.6501 0.0078 0.2077 0.152 Uiso 1 1 calc GR . . . .
H19B H 0.6163 -0.0537 0.2484 0.152 Uiso 1 1 calc GR . . . .
H19C H 0.6654 0.0090 0.2827 0.152 Uiso 1 1 calc GR . . . .
C31 C 0.6265(3) 0.7291(9) 0.5018(7) 0.131(5) Uani 1 1 d . . . . .
H31A H 0.6288 0.7560 0.5453 0.196 Uiso 1 1 calc GR . . . .
H31B H 0.6198 0.8037 0.4741 0.196 Uiso 1 1 calc GR . . . .
H31C H 0.6564 0.6906 0.4978 0.196 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C1 1.857(7) . ?
Co1 C1 1.860(7) 7_656 ?
Co1 C36 2.069(8) . ?
Co1 C33 2.050(8) . ?
Co1 C35 2.067(7) . ?
Co1 C34 2.070(8) . ?
Co1 C32 2.050(9) . ?
N1 C2 1.386(9) . ?
N1 C1 1.222(9) . ?
C20 C7 1.493(9) . ?
C20 C21 1.430(9) . ?
C20 C28 1.405(9) . ?
C7 C2 1.406(9) . ?
C7 C6 1.373(10) . ?
C2 C3 1.417(9) . ?
C8 C3 1.476(11) . ?
C8 C12 1.378(10) . ?
C8 C16 1.436(10) . ?
C21 C22 1.493(10) . ?
C21 C25 1.407(10) . ?
C3 C4 1.343(11) . ?
C9 H9 1.0000 . ?
C9 C12 1.523(10) . ?
C9 C11 1.547(11) . ?
C9 C10 1.534(11) . ?
C28 C27 1.384(11) . ?
C28 C29 1.509(10) . ?
C12 C13 1.419(11) . ?
C1 Co1 1.860(7) 7_656 ?
C16 C17 1.476(12) . ?
C16 C15 1.406(13) . ?
C22 H22 1.0000 . ?
C22 C24 1.515(11) . ?
C22 C23 1.532(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.367(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.313(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.498(13) . ?
C17 C19 1.597(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(11) . ?
C36 C32 1.331(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.345(14) . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.414(12) . ?
C33 C32 1.337(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.540(11) . ?
C29 C31 1.554(12) . ?
C35 H35 0.9500 . ?
C35 C34 1.478(12) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.402(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C34 H34 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C5 H5 0.9500 . ?
C32 H32 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 C1 102.7(3) . 7_656 ?
C1 Co1 C36 98.7(3) 7_656 . ?
C1 Co1 C36 155.6(4) . . ?
C1 Co1 C33 161.5(3) 7_656 . ?
C1 Co1 C33 94.8(4) . . ?
C1 Co1 C35 143.7(3) . . ?
C1 Co1 C35 100.9(3) 7_656 . ?
C1 Co1 C34 104.0(3) . . ?
C1 Co1 C34 137.2(3) 7_656 . ?
C1 Co1 C32 125.3(4) 7_656 . ?
C1 Co1 C32 118.2(4) . . ?
C36 Co1 C34 66.3(3) . . ?
C33 Co1 C36 62.9(4) . . ?
C33 Co1 C35 66.8(4) . . ?
C33 Co1 C34 40.2(3) . . ?
C33 Co1 C32 38.1(3) . . ?
C35 Co1 C36 39.0(3) . . ?
C35 Co1 C34 41.9(3) . . ?
C32 Co1 C36 37.7(3) . . ?
C32 Co1 C35 66.5(4) . . ?
C32 Co1 C34 67.2(4) . . ?
C1 N1 C2 157.6(7) . . ?
C21 C20 C7 122.5(6) . . ?
C28 C20 C7 117.2(6) . . ?
C28 C20 C21 120.2(6) . . ?
C2 C7 C20 122.9(6) . . ?
C6 C7 C20 118.0(6) . . ?
C6 C7 C2 118.5(6) . . ?
N1 C2 C7 117.1(5) . . ?
N1 C2 C3 121.7(6) . . ?
C7 C2 C3 120.9(6) . . ?
C12 C8 C3 120.4(6) . . ?
C12 C8 C16 119.7(7) . . ?
C16 C8 C3 119.6(7) . . ?
C20 C21 C22 121.6(6) . . ?
C25 C21 C20 116.8(7) . . ?
C25 C21 C22 121.6(7) . . ?
C2 C3 C8 124.5(7) . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 C8 117.4(7) . . ?
C12 C9 H9 107.2 . . ?
C12 C9 C11 114.6(7) . . ?
C12 C9 C10 110.2(6) . . ?
C11 C9 H9 107.2 . . ?
C10 C9 H9 107.2 . . ?
C10 C9 C11 110.1(7) . . ?
C20 C28 C29 121.1(7) . . ?
C27 C28 C20 118.9(7) . . ?
C27 C28 C29 120.0(7) . . ?
C8 C12 C9 122.7(7) . . ?
C8 C12 C13 120.2(7) . . ?
C13 C12 C9 117.1(7) . . ?
Co1 C1 Co1 77.3(3) . 7_656 ?
N1 C1 Co1 138.3(6) . 7_656 ?
N1 C1 Co1 144.4(6) . . ?
C8 C16 C17 124.3(8) . . ?
C15 C16 C8 117.6(8) . . ?
C15 C16 C17 118.1(8) . . ?
C21 C22 H22 107.9 . . ?
C21 C22 C24 112.0(7) . . ?
C21 C22 C23 110.3(6) . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 110.5(7) . . ?
C23 C22 H22 107.9 . . ?
C21 C25 H25 119.6 . . ?
C26 C25 C21 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(9) . . ?
C14 C13 H13 120.5 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.5(8) . . ?
C5 C6 H6 119.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C17 H17 109.3 . . ?
C16 C17 C18 113.3(7) . . ?
C16 C17 C19 111.8(9) . . ?
C18 C17 H17 109.3 . . ?
C18 C17 C19 103.6(7) . . ?
C19 C17 H17 109.3 . . ?
Co1 C36 H36 127.3 . . ?
C35 C36 Co1 70.4(5) . . ?
C35 C36 H36 123.6 . . ?
C32 C36 Co1 70.4(5) . . ?
C32 C36 H36 123.6 . . ?
C32 C36 C35 112.7(9) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.5(8) . . ?
C14 C15 H15 119.3 . . ?
C28 C27 H27 118.8 . . ?
C26 C27 C28 122.3(8) . . ?
C26 C27 H27 118.8 . . ?
Co1 C33 H33 125.9 . . ?
C34 C33 Co1 70.7(5) . . ?
C34 C33 H33 124.1 . . ?
C32 C33 Co1 71.0(5) . . ?
C32 C33 H33 124.1 . . ?
C32 C33 C34 111.8(9) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C29 H29 108.7 . . ?
C28 C29 C30 110.6(7) . . ?
C28 C29 C31 111.0(8) . . ?
C30 C29 H29 108.7 . . ?
C30 C29 C31 109.0(7) . . ?
C31 C29 H29 108.7 . . ?
Co1 C35 H35 124.2 . . ?
C36 C35 Co1 70.6(5) . . ?
C36 C35 H35 127.7 . . ?
C36 C35 C34 104.7(9) . . ?
C34 C35 Co1 69.2(4) . . ?
C34 C35 H35 127.7 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(9) . . ?
C15 C14 H14 119.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(7) . . ?
C5 C4 H4 119.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Co1 C34 H34 125.1 . . ?
C33 C34 Co1 69.1(5) . . ?
C33 C34 C35 103.2(8) . . ?
C33 C34 H34 128.4 . . ?
C35 C34 Co1 68.9(4) . . ?
C35 C34 H34 128.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 C4 120.3(8) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
Co1 C32 H32 122.5 . . ?
C36 C32 Co1 71.9(5) . . ?
C36 C32 C33 107.4(9) . . ?
C36 C32 H32 126.3 . . ?
C33 C32 Co1 71.0(6) . . ?
C33 C32 H32 126.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C36 C35 C34 -61.2(5) . . . . ?
Co1 C36 C32 C33 62.5(6) . . . . ?
Co1 C33 C34 C35 61.0(5) . . . . ?
Co1 C33 C32 C36 -63.1(6) . . . . ?
Co1 C35 C34 C33 -61.2(5) . . . . ?
N1 C2 C3 C8 3.9(10) . . . . ?
N1 C2 C3 C4 -175.4(8) . . . . ?
C20 C7 C2 N1 6.6(9) . . . . ?
C20 C7 C2 C3 -167.3(6) . . . . ?
C20 C7 C6 C5 171.4(9) . . . . ?
C20 C21 C22 C24 134.8(7) . . . . ?
C20 C21 C22 C23 -101.5(8) . . . . ?
C20 C21 C25 C26 -0.4(11) . . . . ?
C20 C28 C27 C26 -0.8(12) . . . . ?
C20 C28 C29 C30 115.2(9) . . . . ?
C20 C28 C29 C31 -123.7(8) . . . . ?
C7 C20 C21 C22 4.7(10) . . . . ?
C7 C20 C21 C25 -175.0(6) . . . . ?
C7 C20 C28 C27 175.7(7) . . . . ?
C7 C20 C28 C29 -5.2(9) . . . . ?
C7 C2 C3 C8 177.5(6) . . . . ?
C7 C2 C3 C4 -1.8(10) . . . . ?
C7 C6 C5 C4 -5.3(17) . . . . ?
C2 N1 C1 Co1 27(2) . . . . ?
C2 N1 C1 Co1 -155.6(12) . . . 7_656 ?
C2 C7 C6 C5 -0.4(13) . . . . ?
C2 C3 C4 C5 -4.1(14) . . . . ?
C8 C3 C4 C5 176.6(9) . . . . ?
C8 C12 C13 C14 2.4(12) . . . . ?
C8 C16 C17 C18 111.7(10) . . . . ?
C8 C16 C17 C19 -131.7(9) . . . . ?
C8 C16 C15 C14 0.4(13) . . . . ?
C21 C20 C7 C2 -85.3(8) . . . . ?
C21 C20 C7 C6 103.3(8) . . . . ?
C21 C20 C28 C27 -0.9(10) . . . . ?
C21 C20 C28 C29 178.1(6) . . . . ?
C21 C25 C26 C27 -1.3(13) . . . . ?
C3 C8 C12 C9 0.2(11) . . . . ?
C3 C8 C12 C13 -176.3(7) . . . . ?
C3 C8 C16 C17 -5.3(12) . . . . ?
C3 C8 C16 C15 174.9(7) . . . . ?
C3 C4 C5 C6 7.7(18) . . . . ?
C9 C12 C13 C14 -174.3(7) . . . . ?
C28 C20 C7 C2 98.1(8) . . . . ?
C28 C20 C7 C6 -73.3(9) . . . . ?
C28 C20 C21 C22 -178.8(7) . . . . ?
C28 C20 C21 C25 1.4(9) . . . . ?
C12 C8 C3 C2 -67.1(10) . . . . ?
C12 C8 C3 C4 112.2(9) . . . . ?
C12 C8 C16 C17 -179.4(8) . . . . ?
C12 C8 C16 C15 0.8(12) . . . . ?
C12 C13 C14 C15 -1.2(14) . . . . ?
C1 Co1 C1 Co1 -0.001(1) 7_656 . . 7_656 ?
C1 Co1 C1 N1 178.3(11) 7_656 . . . ?
C1 N1 C2 C7 99.0(16) . . . . ?
C1 N1 C2 C3 -87.1(17) . . . . ?
C16 C8 C3 C2 118.8(8) . . . . ?
C16 C8 C3 C4 -61.9(10) . . . . ?
C16 C8 C12 C9 174.3(7) . . . . ?
C16 C8 C12 C13 -2.2(11) . . . . ?
C16 C15 C14 C13 -0.2(15) . . . . ?
C22 C21 C25 C26 179.9(8) . . . . ?
C25 C21 C22 C24 -45.4(9) . . . . ?
C25 C21 C22 C23 78.2(10) . . . . ?
C25 C26 C27 C28 1.9(14) . . . . ?
C6 C7 C2 N1 178.0(7) . . . . ?
C6 C7 C2 C3 4.1(10) . . . . ?
C11 C9 C12 C8 133.6(8) . . . . ?
C11 C9 C12 C13 -49.8(9) . . . . ?
C17 C16 C15 C14 -179.4(9) . . . . ?
C36 Co1 C1 Co1 150.8(7) . . . 7_656 ?
C36 Co1 C1 N1 -30.9(14) . . . . ?
C36 C35 C34 Co1 62.2(5) . . . . ?
C36 C35 C34 C33 1.0(8) . . . . ?
C15 C16 C17 C18 -68.4(12) . . . . ?
C15 C16 C17 C19 48.2(10) . . . . ?
C27 C28 C29 C30 -65.8(10) . . . . ?
C27 C28 C29 C31 55.3(10) . . . . ?
C33 Co1 C1 Co1 174.1(3) . . . 7_656 ?
C33 Co1 C1 N1 -7.6(10) . . . . ?
C29 C28 C27 C26 -179.8(8) . . . . ?
C35 Co1 C1 Co1 -129.4(5) . . . 7_656 ?
C35 Co1 C1 N1 48.9(12) . . . . ?
C35 C36 C32 Co1 -57.6(6) . . . . ?
C35 C36 C32 C33 4.9(10) . . . . ?
C34 Co1 C1 Co1 -146.2(3) . . . 7_656 ?
C34 Co1 C1 N1 32.1(10) . . . . ?
C34 C33 C32 Co1 59.0(6) . . . . ?
C34 C33 C32 C36 -4.1(10) . . . . ?
C10 C9 C12 C8 -101.6(9) . . . . ?
C10 C9 C12 C13 74.9(9) . . . . ?
C32 Co1 C1 Co1 142.5(4) . . . 7_656 ?
C32 Co1 C1 N1 -39.2(10) . . . . ?
C32 C36 C35 Co1 57.6(6) . . . . ?
C32 C36 C35 C34 -3.6(9) . . . . ?
C32 C33 C34 Co1 -59.2(7) . . . . ?
C32 C33 C34 C35 1.9(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.130 0.250 250.5 43.5 ?
2 0.000 0.130 0.750 250.5 43.6 ?
3 0.500 0.370 0.250 250.5 43.5 ?
4 0.500 0.630 0.750 250.5 43.6 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_jfigcu73            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weakly diffracting crystal.  60 second exposure using rotating Cu Anode.  Data at resolutions greater then 1.0 Angstroms display a meanI/sigma less than 1.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jfig1026
_database_code_depnum_ccdc_archive 'CCDC 1482915'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H89 Co N2, C2 H3.5 O0.5'
_chemical_formula_sum            'C74 H92 Co N2 O0.5'
_chemical_formula_weight         1077.5
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.222(3)
_cell_length_b                   14.0788(17)
_cell_length_c                   21.829(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.131(7)
_cell_angle_gamma                90
_cell_volume                     6484.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.4854.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46172
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.384
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8566
_reflns_number_total             11825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.032
_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)+(0.0518P)²+2.0755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1302
_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
2. Others
 Fixed Sof: H72A(0.5) H72B(0.5) H72C(0.5) C73A(0.5) H73A(0.5) H73B(0.5)
 C73B(0.5) H73C(0.5) H73D(0.5)
3.a Ternary CH refined with riding coordinates:
 C48(H48), C53(H53), C30(H30), C18(H18), C41(H41), C60(H60), C11(H11), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C73A(H73A,H73B), C73B(H73C,H73D)
3.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C6(H6), C36(H36), C16(H16), C7(H7), C58(H58), C5(H5), C28(H28),
 C35(H35), C56(H56), C26(H26), C14(H14), C57(H57), C15(H15), C27(H27), C46(H46),
  C45(H45), C44(H44)
3.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C65(H65A,H65B,
 H65C), C42(H42A,H42B,H42C), C31(H31A,H31B,H31C), C13(H13A,H13B,H13C), C19(H19A,
 H19B,H19C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C),
 C50(H50A,H50B,H50C), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C43(H43A,H43B,
 H43C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C25(H25A,H25B,H25C), C49(H49A,
 H49B,H49C), C61(H61A,H61B,H61C), C12(H12A,H12B,H12C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16819(2) 0.51832(2) 0.30340(2) 0.01644(10) Uani 1 1 d . . . . .
N2 N 0.17890(9) 0.66527(13) 0.40121(8) 0.0155(4) Uani 1 1 d . . . . .
N1 N 0.30375(10) 0.46380(13) 0.30837(8) 0.0189(5) Uani 1 1 d . . . . .
C38 C 0.19507(11) 0.83554(15) 0.41163(10) 0.0164(5) Uani 1 1 d . . . . .
C33 C 0.19443(11) 0.74411(15) 0.43794(10) 0.0157(5) Uani 1 1 d . . . . .
C34 C 0.20819(11) 0.73135(15) 0.50215(10) 0.0165(5) Uani 1 1 d . . . . .
C47 C 0.24355(12) 0.58204(16) 0.55985(10) 0.0217(6) Uani 1 1 d . . . . .
C37 C 0.21831(12) 0.91014(16) 0.44904(10) 0.0210(6) Uani 1 1 d . . . . .
H37 H 0.2209 0.9703 0.4319 0.025 Uiso 1 1 calc R . . . .
C21 C 0.42478(11) 0.56481(15) 0.30339(10) 0.0178(5) Uani 1 1 d . . . . .
C22 C 0.42047(11) 0.57264(16) 0.23845(10) 0.0199(5) Uani 1 1 d . . . . .
C70 C 0.12779(12) 0.41786(16) 0.24163(11) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.30380(12) 0.25811(15) 0.33927(10) 0.0191(5) Uani 1 1 d . . . . .
C17 C 0.30195(12) 0.19811(15) 0.28665(10) 0.0202(5) Uani 1 1 d . . . . .
C00E C 0.12815(12) 0.50850(17) 0.21096(10) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.41817(11) 0.46876(15) 0.33236(10) 0.0165(5) Uani 1 1 d . . . . .
C10 C 0.25851(12) 0.24866(16) 0.38108(10) 0.0233(6) Uani 1 1 d . . . . .
C59 C 0.10311(12) 0.89527(15) 0.34187(10) 0.0194(5) Uani 1 1 d . . . . .
C39 C 0.19387(12) 0.63928(16) 0.53303(10) 0.0187(5) Uani 1 1 d . . . . .
C51 C 0.16490(11) 0.85722(15) 0.34796(10) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.24828(12) 0.48246(15) 0.30879(10) 0.0173(5) Uani 1 1 d . . . . .
C29 C 0.44220(11) 0.64415(16) 0.34002(11) 0.0198(5) Uani 1 1 d . . . . .
C64 C 0.09259(12) 0.57187(16) 0.24312(11) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.47246(12) 0.33509(17) 0.38384(11) 0.0252(6) Uani 1 1 d . . . . .
H6 H 0.5093 0.3086 0.4037 0.030 Uiso 1 1 calc R . . . .
C48 C 0.31284(12) 0.60466(17) 0.55410(11) 0.0248(6) Uani 1 1 d . . . . .
H48 H 0.3139 0.6600 0.5270 0.030 Uiso 1 1 calc R . . . .
C4 C 0.35987(12) 0.32322(15) 0.35135(10) 0.0189(5) Uani 1 1 d . . . . .
C36 C 0.23768(12) 0.89749(16) 0.51096(11) 0.0230(6) Uani 1 1 d . . . . .
H36 H 0.2553 0.9477 0.5346 0.028 Uiso 1 1 calc R . . . .
C16 C 0.25404(12) 0.13045(16) 0.27804(11) 0.0238(6) Uani 1 1 d . . . . .
H16 H 0.2519 0.0913 0.2436 0.029 Uiso 1 1 calc R . . . .
C2 C 0.17755(11) 0.60688(15) 0.36189(10) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.47326(12) 0.42576(16) 0.35909(10) 0.0213(6) Uani 1 1 d . . . . .
H7 H 0.5115 0.4584 0.3604 0.026 Uiso 1 1 calc R . . . .
C66 C 0.06967(12) 0.51994(17) 0.29345(11) 0.0250(6) Uani 1 1 d . . . . .
C58 C 0.07636(12) 0.92438(16) 0.28386(11) 0.0227(6) Uani 1 1 d . . . . .
H58 H 0.0355 0.9493 0.2790 0.027 Uiso 1 1 calc R . . . .
C53 C 0.26599(12) 0.80702(15) 0.30215(11) 0.0231(6) Uani 1 1 d . . . . .
H53 H 0.2740 0.7782 0.3431 0.028 Uiso 1 1 calc R . . . .
C68 C 0.08928(12) 0.42480(17) 0.29081(11) 0.0256(6) Uani 1 1 d . . . . .
C5 C 0.41633(12) 0.28461(17) 0.37863(11) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.4163 0.2229 0.3938 0.029 Uiso 1 1 calc R . . . .
C28 C 0.45709(12) 0.72924(16) 0.31202(11) 0.0244(6) Uani 1 1 d . . . . .
H28 H 0.4690 0.7817 0.3364 0.029 Uiso 1 1 calc R . . . .
C35 C 0.23054(12) 0.80902(16) 0.53745(10) 0.0211(6) Uani 1 1 d . . . . .
H35 H 0.2409 0.8015 0.5797 0.025 Uiso 1 1 calc R . . . .
C52 C 0.19916(12) 0.84685(15) 0.29629(11) 0.0202(6) Uani 1 1 d . . . . .
C3 C 0.36018(11) 0.41862(16) 0.33124(10) 0.0173(5) Uani 1 1 d . . . . .
C56 C 0.17064(12) 0.87820(16) 0.23940(11) 0.0227(6) Uani 1 1 d . . . . .
H56 H 0.1927 0.8732 0.2049 0.027 Uiso 1 1 calc R . . . .
C26 C 0.43570(12) 0.65949(16) 0.21245(11) 0.0242(6) Uani 1 1 d . . . . .
H26 H 0.4332 0.6652 0.1698 0.029 Uiso 1 1 calc R . . . .
C30 C 0.44718(12) 0.64142(17) 0.41013(11) 0.0251(6) Uani 1 1 d . . . . .
H30 H 0.4356 0.5773 0.4224 0.030 Uiso 1 1 calc R . . . .
C14 C 0.21212(13) 0.17870(16) 0.37046(11) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.1822 0.1714 0.3983 0.030 Uiso 1 1 calc R . . . .
C40 C 0.12967(12) 0.61636(16) 0.53846(10) 0.0223(6) Uani 1 1 d . . . . .
C57 C 0.11063(13) 0.91631(16) 0.23313(11) 0.0255(6) Uani 1 1 d . . . . .
H57 H 0.0928 0.9369 0.1947 0.031 Uiso 1 1 calc R . . . .
C18 C 0.35178(12) 0.20509(16) 0.24057(11) 0.0247(6) Uani 1 1 d . . . . .
H18 H 0.3826 0.2536 0.2559 0.030 Uiso 1 1 calc R . . . .
C41 C 0.07553(12) 0.68119(17) 0.51362(11) 0.0271(6) Uani 1 1 d . . . . .
H41 H 0.0873 0.7099 0.4755 0.032 Uiso 1 1 calc R . . . .
C60 C 0.06405(11) 0.90713(16) 0.39653(11) 0.0225(6) Uani 1 1 d . . . . .
H60 H 0.0879 0.8783 0.4328 0.027 Uiso 1 1 calc R . . . .
C15 C 0.20954(12) 0.11983(15) 0.31936(11) 0.0238(6) Uani 1 1 d . . . . .
H15 H 0.1782 0.0737 0.3129 0.029 Uiso 1 1 calc R . . . .
C11 C 0.26103(13) 0.30943(18) 0.43852(11) 0.0292(7) Uani 1 1 d . . . . .
H11 H 0.2889 0.3632 0.4323 0.035 Uiso 1 1 calc R . . . .
C27 C 0.45439(12) 0.73671(17) 0.24884(11) 0.0261(6) Uani 1 1 d . . . . .
H27 H 0.4651 0.7935 0.2308 0.031 Uiso 1 1 calc R . . . .
C54 C 0.27431(13) 0.72945(16) 0.25482(12) 0.0295(7) Uani 1 1 d . . . . .
H54A H 0.2432 0.6807 0.2579 0.044 Uiso 1 1 calc GR . . . .
H54B H 0.3160 0.7026 0.2626 0.044 Uiso 1 1 calc GR . . . .
H54C H 0.2690 0.7563 0.2142 0.044 Uiso 1 1 calc GR . . . .
C46 C 0.22862(14) 0.50157(16) 0.59295(11) 0.0275(6) Uani 1 1 d . . . . .
H46 H 0.2610 0.4636 0.6117 0.033 Uiso 1 1 calc R . . . .
C23 C 0.40207(13) 0.48976(17) 0.19558(11) 0.0252(6) Uani 1 1 d . . . . .
H23 H 0.3914 0.4357 0.2208 0.030 Uiso 1 1 calc R . . . .
C55 C 0.31418(13) 0.88692(17) 0.29866(13) 0.0342(7) Uani 1 1 d . . . . .
H55A H 0.3077 0.9166 0.2589 0.051 Uiso 1 1 calc GR . . . .
H55B H 0.3563 0.8612 0.3049 0.051 Uiso 1 1 calc GR . . . .
H55C H 0.3088 0.9332 0.3300 0.051 Uiso 1 1 calc GR . . . .
C45 C 0.16597(14) 0.47800(17) 0.59794(11) 0.0303(7) Uani 1 1 d . . . . .
H45 H 0.1566 0.4240 0.6198 0.036 Uiso 1 1 calc R . . . .
C62 C -0.00011(13) 0.85641(19) 0.38532(13) 0.0338(7) Uani 1 1 d . . . . .
H62A H -0.0250 0.8852 0.3510 0.051 Uiso 1 1 calc GR . . . .
H62B H -0.0221 0.8617 0.4214 0.051 Uiso 1 1 calc GR . . . .
H62C H 0.0066 0.7906 0.3765 0.051 Uiso 1 1 calc GR . . . .
C65 C 0.07655(14) 0.67338(17) 0.22793(13) 0.0353(7) Uani 1 1 d . . . . .
H65A H 0.0782 0.7097 0.2653 0.053 Uiso 1 1 calc GR . . . .
H65B H 0.0347 0.6769 0.2065 0.053 Uiso 1 1 calc GR . . . .
H65C H 0.1065 0.6986 0.2022 0.053 Uiso 1 1 calc GR . . . .
C44 C 0.11756(14) 0.53392(18) 0.57080(11) 0.0299(7) Uani 1 1 d . . . . .
H44 H 0.0758 0.5164 0.5741 0.036 Uiso 1 1 calc R . . . .
C42 C 0.01164(13) 0.6313(2) 0.49799(12) 0.0374(7) Uani 1 1 d . . . . .
H42A H 0.0171 0.5773 0.4722 0.056 Uiso 1 1 calc GR . . . .
H42B H -0.0180 0.6747 0.4767 0.056 Uiso 1 1 calc GR . . . .
H42C H -0.0043 0.6105 0.5353 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.40020(15) 0.71136(19) 0.43428(13) 0.0400(8) Uani 1 1 d . . . . .
H31A H 0.4091 0.7745 0.4210 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.4043 0.7092 0.4785 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.3578 0.6941 0.4185 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.19757(14) 0.3507(2) 0.45086(12) 0.0374(7) Uani 1 1 d . . . . .
H13A H 0.1793 0.3845 0.4151 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.2036 0.3935 0.4852 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.1697 0.3003 0.4601 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.32166(14) 0.2372(2) 0.17765(12) 0.0383(7) Uani 1 1 d . . . . .
H19A H 0.2896 0.1925 0.1623 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.3535 0.2407 0.1497 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.3028 0.2987 0.1812 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.51510(14) 0.6610(2) 0.43880(13) 0.0404(7) Uani 1 1 d . . . . .
H32A H 0.5435 0.6166 0.4228 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.5173 0.6543 0.4827 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.5270 0.7245 0.4288 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.38767(14) 0.11141(18) 0.23652(14) 0.0405(8) Uani 1 1 d . . . . .
H20A H 0.4054 0.0926 0.2770 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.4211 0.1197 0.2106 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.3590 0.0632 0.2194 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.34385(15) 0.5136(2) 0.15087(13) 0.0400(7) Uani 1 1 d . . . . .
H24A H 0.3093 0.5307 0.1737 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.3321 0.4592 0.1257 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.3535 0.5657 0.1251 0.060 Uiso 1 1 calc GR . . . .
C50 C 0.34790(14) 0.6311(2) 0.61614(13) 0.0421(8) Uani 1 1 d . . . . .
H50A H 0.3270 0.6838 0.6333 0.063 Uiso 1 1 calc GR . . . .
H50B H 0.3907 0.6485 0.6108 0.063 Uiso 1 1 calc GR . . . .
H50C H 0.3482 0.5778 0.6436 0.063 Uiso 1 1 calc GR . . . .
C67 C 0.02706(13) 0.5613(2) 0.33806(13) 0.0401(8) Uani 1 1 d . . . . .
H67A H 0.0243 0.5177 0.3715 0.060 Uiso 1 1 calc GR . . . .
H67B H -0.0145 0.5717 0.3171 0.060 Uiso 1 1 calc GR . . . .
H67C H 0.0443 0.6205 0.3538 0.060 Uiso 1 1 calc GR . . . .
C71 C 0.15834(14) 0.32835(18) 0.22061(13) 0.0391(7) Uani 1 1 d . . . . .
H71A H 0.1945 0.3447 0.1999 0.059 Uiso 1 1 calc GR . . . .
H71B H 0.1284 0.2941 0.1929 0.059 Uiso 1 1 calc GR . . . .
H71C H 0.1715 0.2893 0.2557 0.059 Uiso 1 1 calc GR . . . .
C43 C 0.06704(15) 0.7618(2) 0.55867(13) 0.0423(8) Uani 1 1 d . . . . .
H43A H 0.0558 0.7360 0.5967 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.0340 0.8035 0.5414 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.1060 0.7967 0.5663 0.063 Uiso 1 1 calc GR . . . .
C63 C 0.15869(13) 0.5302(2) 0.15373(12) 0.0367(7) Uani 1 1 d . . . . .
H63A H 0.1760 0.5932 0.1564 0.055 Uiso 1 1 calc GR . . . .
H63B H 0.1276 0.5258 0.1185 0.055 Uiso 1 1 calc GR . . . .
H63C H 0.1920 0.4853 0.1496 0.055 Uiso 1 1 calc GR . . . .
C69 C 0.06937(15) 0.3431(2) 0.32922(14) 0.0445(8) Uani 1 1 d . . . . .
H69A H 0.1006 0.2936 0.3303 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.0292 0.3189 0.3114 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.0656 0.3647 0.3704 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.45778(15) 0.4608(2) 0.16042(14) 0.0435(8) Uani 1 1 d . . . . .
H25A H 0.4685 0.5125 0.1348 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.4461 0.4065 0.1351 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.4937 0.4452 0.1892 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.34661(16) 0.52290(18) 0.52452(15) 0.0453(9) Uani 1 1 d . . . . .
H49A H 0.3468 0.4677 0.5503 0.068 Uiso 1 1 calc GR . . . .
H49B H 0.3895 0.5411 0.5200 0.068 Uiso 1 1 calc GR . . . .
H49C H 0.3248 0.5088 0.4848 0.068 Uiso 1 1 calc GR . . . .
C61 C 0.05431(15) 1.01225(18) 0.41064(14) 0.0427(8) Uani 1 1 d . . . . .
H61A H 0.0948 1.0422 0.4204 0.064 Uiso 1 1 calc GR . . . .
H61B H 0.0300 1.0179 0.4451 0.064 Uiso 1 1 calc GR . . . .
H61C H 0.0321 1.0425 0.3753 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.29223(17) 0.2535(2) 0.49461(13) 0.0548(9) Uani 1 1 d . . . . .
H12A H 0.2666 0.1994 0.5019 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.2959 0.2938 0.5303 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.3336 0.2327 0.4865 0.082 Uiso 1 1 calc GR . . . .
O1 O 0.5000 1.0000 0.5000 0.0690(11) Uani 1 2 d S T P . .
C72 C 0.3930(3) 1.0147(4) 0.4533(3) 0.1110(18) Uani 1 1 d . . . . .
H72A H 0.3818 1.0624 0.4817 0.167 Uiso 0.5 1 calc GR . . A 1
H72B H 0.3571 0.9744 0.4421 0.167 Uiso 0.5 1 calc GR . . A 1
H72C H 0.4055 1.0448 0.4170 0.167 Uiso 0.5 1 calc GR . . A 1
C73A C 0.4445(4) 0.9590(6) 0.4817(3) 0.066(2) Uani 0.5 1 d . . . B 1
H73A H 0.4299 0.9285 0.5175 0.079 Uiso 0.5 1 calc R . . B 1
H73B H 0.4525 0.9089 0.4530 0.079 Uiso 0.5 1 calc R . . B 1
C73B C 0.4509(5) 1.0565(5) 0.4777(4) 0.076(3) Uani 0.5 1 d . . . B 2
H73C H 0.4656 1.0958 0.4456 0.091 Uiso 0.5 1 calc R . . B 2
H73D H 0.4417 1.0987 0.5107 0.091 Uiso 0.5 1 calc R . . 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 C70 2.075(2) . ?
Co1 C00E 2.109(2) . ?
Co1 C1 1.765(3) . ?
Co1 C64 2.103(3) . ?
Co1 C2 1.780(2) . ?
Co1 C66 2.079(3) . ?
Co1 C68 2.125(2) . ?
N2 C33 1.388(3) . ?
N2 C2 1.187(3) . ?
N1 C1 1.207(3) . ?
N1 C3 1.400(3) . ?
C38 C33 1.410(3) . ?
C38 C37 1.388(3) . ?
C38 C51 1.498(3) . ?
C33 C34 1.412(3) . ?
C34 C39 1.507(3) . ?
C34 C35 1.392(3) . ?
C47 C39 1.404(3) . ?
C47 C48 1.523(3) . ?
C47 C46 1.398(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.382(3) . ?
C21 C22 1.415(3) . ?
C21 C8 1.506(3) . ?
C21 C29 1.400(3) . ?
C22 C26 1.400(3) . ?
C22 C23 1.520(3) . ?
C70 C00E 1.441(3) . ?
C70 C68 1.420(3) . ?
C70 C71 1.511(3) . ?
C9 C17 1.423(3) . ?
C9 C10 1.401(3) . ?
C9 C4 1.503(3) . ?
C17 C16 1.391(3) . ?
C17 C18 1.538(3) . ?
C00E C64 1.404(3) . ?
C00E C63 1.499(3) . ?
C8 C7 1.389(3) . ?
C8 C3 1.417(3) . ?
C10 C14 1.394(3) . ?
C10 C11 1.514(3) . ?
C59 C51 1.410(3) . ?
C59 C58 1.393(3) . ?
C59 C60 1.533(3) . ?
C39 C40 1.417(3) . ?
C51 C52 1.413(3) . ?
C29 C28 1.396(3) . ?
C29 C30 1.523(3) . ?
C64 C66 1.446(3) . ?
C64 C65 1.498(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C6 C5 1.381(3) . ?
C48 H48 0.9800 . ?
C48 C50 1.520(4) . ?
C48 C49 1.535(3) . ?
C4 C5 1.390(3) . ?
C4 C3 1.413(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(3) . ?
C7 H7 0.9300 . ?
C66 C68 1.406(3) . ?
C66 C67 1.514(3) . ?
C58 H58 0.9300 . ?
C58 C57 1.393(3) . ?
C53 H53 0.9800 . ?
C53 C52 1.518(3) . ?
C53 C54 1.527(3) . ?
C53 C55 1.528(3) . ?
C68 C69 1.511(3) . ?
C5 H5 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.378(3) . ?
C35 H35 0.9300 . ?
C52 C56 1.394(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(3) . ?
C30 H30 0.9800 . ?
C30 C31 1.534(3) . ?
C30 C32 1.534(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C40 C41 1.521(4) . ?
C40 C44 1.397(3) . ?
C57 H57 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.521(4) . ?
C18 C20 1.530(3) . ?
C41 H41 0.9800 . ?
C41 C42 1.533(4) . ?
C41 C43 1.525(4) . ?
C60 H60 0.9800 . ?
C60 C62 1.534(4) . ?
C60 C61 1.530(3) . ?
C15 H15 0.9300 . ?
C11 H11 0.9800 . ?
C11 C13 1.517(4) . ?
C11 C12 1.544(4) . ?
C27 H27 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.386(4) . ?
C23 H23 0.9800 . ?
C23 C24 1.528(4) . ?
C23 C25 1.532(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C45 H45 0.9300 . ?
C45 C44 1.377(4) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C44 H44 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O1 C73A 1.335(9) 3_676 ?
O1 C73A 1.335(9) . ?
O1 C73B 1.359(8) . ?
O1 C73B 1.359(8) 3_676 ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C73A 1.432(10) . ?
C72 C73B 1.414(10) . ?
C73A H73A 0.9700 . ?
C73A H73B 0.9700 . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?

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
C70 Co1 C00E 40.29(9) . . ?
C70 Co1 C64 66.62(9) . . ?
C70 Co1 C66 66.33(9) . . ?
C70 Co1 C68 39.51(9) . . ?
C00E Co1 C68 66.68(9) . . ?
C1 Co1 C70 100.16(10) . . ?
C1 Co1 C00E 109.37(9) . . ?
C1 Co1 C64 144.01(9) . . ?
C1 Co1 C2 96.87(10) . . ?
C1 Co1 C66 163.88(10) . . ?
C1 Co1 C68 124.85(10) . . ?
C64 Co1 C00E 38.95(9) . . ?
C64 Co1 C68 66.62(9) . . ?
C2 Co1 C70 161.80(10) . . ?
C2 Co1 C00E 137.29(10) . . ?
C2 Co1 C64 102.53(10) . . ?
C2 Co1 C66 95.82(10) . . ?
C2 Co1 C68 123.56(9) . . ?
C66 Co1 C00E 66.59(9) . . ?
C66 Co1 C64 40.47(9) . . ?
C66 Co1 C68 39.05(9) . . ?
C2 N2 C33 163.26(19) . . ?
C1 N1 C3 153.4(2) . . ?
C33 C38 C51 122.8(2) . . ?
C37 C38 C33 118.0(2) . . ?
C37 C38 C51 118.77(19) . . ?
N2 C33 C38 120.4(2) . . ?
N2 C33 C34 118.86(19) . . ?
C38 C33 C34 120.7(2) . . ?
C33 C34 C39 121.5(2) . . ?
C35 C34 C33 118.14(19) . . ?
C35 C34 C39 120.10(19) . . ?
C39 C47 C48 122.3(2) . . ?
C46 C47 C39 118.6(2) . . ?
C46 C47 C48 119.1(2) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 H37 119.1 . . ?
C22 C21 C8 119.46(19) . . ?
C29 C21 C22 119.66(19) . . ?
C29 C21 C8 120.5(2) . . ?
C21 C22 C23 122.80(19) . . ?
C26 C22 C21 118.7(2) . . ?
C26 C22 C23 118.4(2) . . ?
C00E C70 Co1 71.10(13) . . ?
C00E C70 C71 125.0(2) . . ?
C68 C70 Co1 72.13(14) . . ?
C68 C70 C00E 108.80(19) . . ?
C68 C70 C71 126.0(2) . . ?
C71 C70 Co1 127.23(19) . . ?
C17 C9 C4 117.18(19) . . ?
C10 C9 C17 120.5(2) . . ?
C10 C9 C4 121.9(2) . . ?
C9 C17 C18 121.9(2) . . ?
C16 C17 C9 118.2(2) . . ?
C16 C17 C18 119.9(2) . . ?
C70 C00E Co1 68.60(13) . . ?
C70 C00E C63 126.3(2) . . ?
C64 C00E Co1 70.30(14) . . ?
C64 C00E C70 107.49(19) . . ?
C64 C00E C63 126.2(2) . . ?
C63 C00E Co1 128.20(18) . . ?
C7 C8 C21 117.1(2) . . ?
C7 C8 C3 118.7(2) . . ?
C3 C8 C21 124.1(2) . . ?
C9 C10 C11 121.3(2) . . ?
C14 C10 C9 118.7(2) . . ?
C14 C10 C11 119.9(2) . . ?
C51 C59 C60 122.9(2) . . ?
C58 C59 C51 118.83(19) . . ?
C58 C59 C60 118.3(2) . . ?
C47 C39 C34 120.1(2) . . ?
C47 C39 C40 121.3(2) . . ?
C40 C39 C34 118.3(2) . . ?
C59 C51 C38 117.78(18) . . ?
C59 C51 C52 121.1(2) . . ?
C52 C51 C38 120.9(2) . . ?
N1 C1 Co1 174.11(19) . . ?
C21 C29 C30 122.65(19) . . ?
C28 C29 C21 119.5(2) . . ?
C28 C29 C30 117.8(2) . . ?
C00E C64 Co1 70.75(15) . . ?
C00E C64 C66 107.5(2) . . ?
C00E C64 C65 128.1(2) . . ?
C66 C64 Co1 68.87(15) . . ?
C66 C64 C65 124.3(2) . . ?
C65 C64 Co1 128.36(19) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(2) . . ?
C47 C48 H48 107.5 . . ?
C47 C48 C49 112.1(2) . . ?
C50 C48 C47 111.29(19) . . ?
C50 C48 H48 107.5 . . ?
C50 C48 C49 110.6(2) . . ?
C49 C48 H48 107.5 . . ?
C5 C4 C9 117.8(2) . . ?
C5 C4 C3 118.2(2) . . ?
C3 C4 C9 123.7(2) . . ?
C37 C36 H36 120.4 . . ?
C37 C36 C35 119.3(2) . . ?
C35 C36 H36 120.4 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
N2 C2 Co1 174.9(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.3(2) . . ?
C6 C7 H7 119.3 . . ?
C64 C66 Co1 70.66(14) . . ?
C64 C66 C67 124.5(2) . . ?
C68 C66 Co1 72.24(15) . . ?
C68 C66 C64 109.00(19) . . ?
C68 C66 C67 126.3(2) . . ?
C67 C66 Co1 126.87(19) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 C59 120.1(2) . . ?
C57 C58 H58 119.9 . . ?
C52 C53 H53 107.4 . . ?
C52 C53 C54 112.4(2) . . ?
C52 C53 C55 110.38(19) . . ?
C54 C53 H53 107.4 . . ?
C54 C53 C55 111.51(18) . . ?
C55 C53 H53 107.4 . . ?
C70 C68 Co1 68.37(13) . . ?
C70 C68 C69 125.8(2) . . ?
C66 C68 Co1 68.71(14) . . ?
C66 C68 C70 107.05(19) . . ?
C66 C68 C69 127.0(2) . . ?
C69 C68 Co1 131.6(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.1(2) . . ?
C27 C28 H28 119.5 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C51 C52 C53 121.8(2) . . ?
C56 C52 C51 117.8(2) . . ?
C56 C52 C53 120.33(19) . . ?
N1 C3 C8 119.21(19) . . ?
N1 C3 C4 120.7(2) . . ?
C4 C3 C8 120.1(2) . . ?
C52 C56 H56 119.3 . . ?
C57 C56 C52 121.4(2) . . ?
C57 C56 H56 119.3 . . ?
C22 C26 H26 119.4 . . ?
C27 C26 C22 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
C29 C30 H30 107.8 . . ?
C29 C30 C31 110.6(2) . . ?
C29 C30 C32 111.51(19) . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C32 C30 C31 111.2(2) . . ?
C10 C14 H14 119.2 . . ?
C15 C14 C10 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C39 C40 C41 122.0(2) . . ?
C44 C40 C39 117.5(2) . . ?
C44 C40 C41 120.4(2) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(2) . . ?
C56 C57 H57 119.7 . . ?
C17 C18 H18 107.6 . . ?
C19 C18 C17 111.0(2) . . ?
C19 C18 H18 107.6 . . ?
C19 C18 C20 111.6(2) . . ?
C20 C18 C17 111.33(19) . . ?
C20 C18 H18 107.6 . . ?
C40 C41 H41 107.4 . . ?
C40 C41 C42 114.9(2) . . ?
C40 C41 C43 110.7(2) . . ?
C42 C41 H41 107.4 . . ?
C43 C41 H41 107.4 . . ?
C43 C41 C42 108.8(2) . . ?
C59 C60 H60 107.9 . . ?
C59 C60 C62 111.7(2) . . ?
C62 C60 H60 107.9 . . ?
C61 C60 C59 110.97(18) . . ?
C61 C60 H60 107.9 . . ?
C61 C60 C62 110.2(2) . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C10 C11 H11 106.9 . . ?
C10 C11 C13 114.2(2) . . ?
C10 C11 C12 110.1(2) . . ?
C13 C11 H11 106.9 . . ?
C13 C11 C12 111.6(2) . . ?
C12 C11 H11 106.9 . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.8 . . ?
C22 C23 H23 108.1 . . ?
C22 C23 C24 111.2(2) . . ?
C22 C23 C25 110.6(2) . . ?
C24 C23 H23 108.1 . . ?
C24 C23 C25 110.7(2) . . ?
C25 C23 H23 108.1 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C40 C44 H44 119.2 . . ?
C45 C44 C40 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C00E C63 H63A 109.5 . . ?
C00E C63 H63B 109.5 . . ?
C00E C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C73A O1 C73A 180.0 3_676 . ?
C73B O1 C73B 180.0 . 3_676 ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73A C72 H72A 109.5 . . ?
C73A C72 H72B 109.5 . . ?
C73A C72 H72C 109.5 . . ?
O1 C73A C72 120.0(6) . . ?
O1 C73A H73A 107.3 . . ?
O1 C73A H73B 107.3 . . ?
C72 C73A H73A 107.3 . . ?
C72 C73A H73B 107.3 . . ?
H73A C73A H73B 106.9 . . ?
O1 C73B C72 119.6(6) . . ?
O1 C73B H73C 107.4 . . ?
O1 C73B H73D 107.4 . . ?
C72 C73B H73C 107.4 . . ?
C72 C73B H73D 107.4 . . ?
H73C C73B H73D 106.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C70 C00E C64 -59.80(18) . . . . ?
Co1 C70 C00E C63 122.4(3) . . . . ?
Co1 C70 C68 C66 57.98(18) . . . . ?
Co1 C70 C68 C69 -126.5(3) . . . . ?
Co1 C00E C64 C66 -59.30(18) . . . . ?
Co1 C00E C64 C65 124.2(3) . . . . ?
Co1 C64 C66 C68 -62.44(19) . . . . ?
Co1 C64 C66 C67 122.0(3) . . . . ?
Co1 C66 C68 C70 -57.76(18) . . . . ?
Co1 C66 C68 C69 126.7(3) . . . . ?
N2 C33 C34 C39 -12.5(3) . . . . ?
N2 C33 C34 C35 172.9(2) . . . . ?
C38 C33 C34 C39 166.1(2) . . . . ?
C38 C33 C34 C35 -8.5(3) . . . . ?
C38 C37 C36 C35 -3.6(4) . . . . ?
C38 C51 C52 C53 4.4(3) . . . . ?
C38 C51 C52 C56 -173.0(2) . . . . ?
C33 C38 C37 C36 -3.0(3) . . . . ?
C33 C38 C51 C59 96.4(3) . . . . ?
C33 C38 C51 C52 -88.4(3) . . . . ?
C33 C34 C39 C47 113.2(3) . . . . ?
C33 C34 C39 C40 -71.7(3) . . . . ?
C33 C34 C35 C36 1.7(3) . . . . ?
C34 C39 C40 C41 0.6(3) . . . . ?
C34 C39 C40 C44 -175.83(19) . . . . ?
C47 C39 C40 C41 175.6(2) . . . . ?
C47 C39 C40 C44 -0.9(3) . . . . ?
C47 C46 C45 C44 -0.5(4) . . . . ?
C37 C38 C33 N2 -172.29(19) . . . . ?
C37 C38 C33 C34 9.1(3) . . . . ?
C37 C38 C51 C59 -76.0(3) . . . . ?
C37 C38 C51 C52 99.1(2) . . . . ?
C37 C36 C35 C34 4.3(4) . . . . ?
C21 C22 C26 C27 -0.3(4) . . . . ?
C21 C22 C23 C24 122.6(3) . . . . ?
C21 C22 C23 C25 -114.0(3) . . . . ?
C21 C8 C7 C6 -176.34(19) . . . . ?
C21 C8 C3 N1 -7.7(3) . . . . ?
C21 C8 C3 C4 170.47(19) . . . . ?
C21 C29 C28 C27 0.6(4) . . . . ?
C21 C29 C30 C31 -118.6(2) . . . . ?
C21 C29 C30 C32 117.2(3) . . . . ?
C22 C21 C8 C7 104.4(3) . . . . ?
C22 C21 C8 C3 -72.5(3) . . . . ?
C22 C21 C29 C28 -2.0(3) . . . . ?
C22 C21 C29 C30 179.4(2) . . . . ?
C22 C26 C27 C28 -1.2(4) . . . . ?
C70 C00E C64 Co1 58.73(18) . . . . ?
C70 C00E C64 C66 -0.6(3) . . . . ?
C70 C00E C64 C65 -177.1(3) . . . . ?
C9 C17 C16 C15 -0.9(4) . . . . ?
C9 C17 C18 C19 -115.1(3) . . . . ?
C9 C17 C18 C20 120.0(3) . . . . ?
C9 C10 C14 C15 -0.9(4) . . . . ?
C9 C10 C11 C13 134.9(2) . . . . ?
C9 C10 C11 C12 -98.7(3) . . . . ?
C9 C4 C5 C6 170.9(2) . . . . ?
C9 C4 C3 N1 12.0(3) . . . . ?
C9 C4 C3 C8 -166.13(19) . . . . ?
C17 C9 C10 C14 0.7(4) . . . . ?
C17 C9 C10 C11 177.8(2) . . . . ?
C17 C9 C4 C5 -78.9(3) . . . . ?
C17 C9 C4 C3 94.7(3) . . . . ?
C17 C16 C15 C14 0.7(4) . . . . ?
C00E C70 C68 Co1 -62.02(18) . . . . ?
C00E C70 C68 C66 -4.0(3) . . . . ?
C00E C70 C68 C69 171.5(3) . . . . ?
C00E C64 C66 Co1 60.49(18) . . . . ?
C00E C64 C66 C68 -1.9(3) . . . . ?
C00E C64 C66 C67 -177.5(2) . . . . ?
C8 C21 C22 C26 -170.9(2) . . . . ?
C8 C21 C22 C23 7.0(3) . . . . ?
C8 C21 C29 C28 170.7(2) . . . . ?
C8 C21 C29 C30 -7.9(3) . . . . ?
C10 C9 C17 C16 0.1(3) . . . . ?
C10 C9 C17 C18 -178.6(2) . . . . ?
C10 C9 C4 C5 94.3(3) . . . . ?
C10 C9 C4 C3 -92.1(3) . . . . ?
C10 C14 C15 C16 0.2(4) . . . . ?
C59 C51 C52 C53 179.3(2) . . . . ?
C59 C51 C52 C56 2.0(3) . . . . ?
C59 C58 C57 C56 1.1(4) . . . . ?
C39 C34 C35 C36 -173.0(2) . . . . ?
C39 C47 C48 C50 113.3(3) . . . . ?
C39 C47 C48 C49 -122.2(2) . . . . ?
C39 C47 C46 C45 1.3(3) . . . . ?
C39 C40 C41 C42 155.1(2) . . . . ?
C39 C40 C41 C43 -81.2(3) . . . . ?
C39 C40 C44 C45 1.7(3) . . . . ?
C51 C38 C33 N2 15.2(3) . . . . ?
C51 C38 C33 C34 -163.4(2) . . . . ?
C51 C38 C37 C36 169.8(2) . . . . ?
C51 C59 C58 C57 -0.4(3) . . . . ?
C51 C59 C60 C62 -124.2(2) . . . . ?
C51 C59 C60 C61 112.4(3) . . . . ?
C51 C52 C56 C57 -1.3(4) . . . . ?
C1 N1 C3 C8 -140.3(4) . . . . ?
C1 N1 C3 C4 41.5(6) . . . . ?
C29 C21 C22 C26 1.9(3) . . . . ?
C29 C21 C22 C23 179.8(2) . . . . ?
C29 C21 C8 C7 -68.4(3) . . . . ?
C29 C21 C8 C3 114.8(3) . . . . ?
C29 C28 C27 C26 1.1(4) . . . . ?
C64 C66 C68 Co1 61.45(18) . . . . ?
C64 C66 C68 C70 3.7(3) . . . . ?
C64 C66 C68 C69 -171.8(3) . . . . ?
C48 C47 C39 C34 -5.7(3) . . . . ?
C48 C47 C39 C40 179.4(2) . . . . ?
C48 C47 C46 C45 -178.7(2) . . . . ?
C4 C9 C17 C16 173.5(2) . . . . ?
C4 C9 C17 C18 -5.3(3) . . . . ?
C4 C9 C10 C14 -172.3(2) . . . . ?
C4 C9 C10 C11 4.8(4) . . . . ?
C16 C17 C18 C19 66.1(3) . . . . ?
C16 C17 C18 C20 -58.8(3) . . . . ?
C2 N2 C33 C38 53.7(9) . . . . ?
C2 N2 C33 C34 -127.6(7) . . . . ?
C7 C8 C3 N1 175.52(18) . . . . ?
C7 C8 C3 C4 -6.3(3) . . . . ?
C7 C6 C5 C4 -2.5(3) . . . . ?
C58 C59 C51 C38 174.0(2) . . . . ?
C58 C59 C51 C52 -1.1(3) . . . . ?
C58 C59 C60 C62 56.5(3) . . . . ?
C58 C59 C60 C61 -67.0(3) . . . . ?
C53 C52 C56 C57 -178.7(2) . . . . ?
C68 C70 C00E Co1 62.67(18) . . . . ?
C68 C70 C00E C64 2.9(3) . . . . ?
C68 C70 C00E C63 -174.9(3) . . . . ?
C5 C6 C7 C8 3.7(3) . . . . ?
C5 C4 C3 N1 -174.42(19) . . . . ?
C5 C4 C3 C8 7.5(3) . . . . ?
C28 C29 C30 C31 62.8(3) . . . . ?
C28 C29 C30 C32 -61.4(3) . . . . ?
C35 C34 C39 C47 -72.3(3) . . . . ?
C35 C34 C39 C40 102.8(3) . . . . ?
C52 C56 C57 C58 -0.2(4) . . . . ?
C3 C8 C7 C6 0.7(3) . . . . ?
C3 C4 C5 C6 -3.0(3) . . . . ?
C26 C22 C23 C24 -59.5(3) . . . . ?
C26 C22 C23 C25 63.9(3) . . . . ?
C30 C29 C28 C27 179.2(2) . . . . ?
C14 C10 C11 C13 -48.0(3) . . . . ?
C14 C10 C11 C12 78.4(3) . . . . ?
C18 C17 C16 C15 177.9(2) . . . . ?
C41 C40 C44 C45 -174.8(2) . . . . ?
C60 C59 C51 C38 -5.3(3) . . . . ?
C60 C59 C51 C52 179.5(2) . . . . ?
C60 C59 C58 C57 178.9(2) . . . . ?
C11 C10 C14 C15 -178.0(2) . . . . ?
C54 C53 C52 C51 131.4(2) . . . . ?
C54 C53 C52 C56 -51.3(3) . . . . ?
C46 C47 C39 C34 174.25(19) . . . . ?
C46 C47 C39 C40 -0.6(3) . . . . ?
C46 C47 C48 C50 -66.7(3) . . . . ?
C46 C47 C48 C49 57.8(3) . . . . ?
C46 C45 C44 C40 -1.0(4) . . . . ?
C23 C22 C26 C27 -178.3(2) . . . . ?
C55 C53 C52 C51 -103.4(2) . . . . ?
C55 C53 C52 C56 73.9(3) . . . . ?
C65 C64 C66 Co1 -122.8(3) . . . . ?
C65 C64 C66 C68 174.8(3) . . . . ?
C65 C64 C66 C67 -0.8(4) . . . . ?
C44 C40 C41 C42 -28.5(3) . . . . ?
C44 C40 C41 C43 95.2(3) . . . . ?
C67 C66 C68 Co1 -123.1(3) . . . . ?
C67 C66 C68 C70 179.1(3) . . . . ?
C67 C66 C68 C69 3.6(5) . . . . ?
C71 C70 C00E Co1 -122.7(3) . . . . ?
C71 C70 C00E C64 177.4(2) . . . . ?
C71 C70 C00E C63 -0.3(4) . . . . ?
C71 C70 C68 Co1 123.5(3) . . . . ?
C71 C70 C68 C66 -178.6(2) . . . . ?
C71 C70 C68 C69 -3.0(4) . . . . ?
C63 C00E C64 Co1 -123.5(3) . . . . ?
C63 C00E C64 C66 177.2(2) . . . . ?
C63 C00E C64 C65 0.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jfig1330
_database_code_depnum_ccdc_archive 'CCDC 1482916'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C67 H79 Co N2'
_chemical_formula_sum            'C67 H79 Co N2'
_chemical_formula_weight         971.25
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.741(9)
_cell_length_b                   14.267(3)
_cell_length_c                   19.742(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.180(5)
_cell_angle_gamma                90
_cell_volume                     11225(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1558
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.79
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8104.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.011
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 0.621
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20413
_diffrn_reflns_point_group_measured_fraction_full 0.621
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.516
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.621
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3980
_reflns_number_total             6850
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.036
_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)+(0.0341P)²+69.2852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C28)
Uanis(C8) = Uanis(C3) = Uanis(C7) = Uanis(C6) = Uanis(C4) = Uanis(C5)
Uanis(C9) = Uanis(C10) = Uanis(C17)
3.a Ternary CH refined with riding coordinates:
 C18(H18), C60(H60), C23(H23), C53(H53), C29(H29), C48(H48), C41(H41), C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C5(H5), C58(H58), C57(H57), C66(H66), C26(H26), C27(H27),
 C15(H15), C16(H16), C35(H35), C67(H67), C46(H46), C56(H56), C44(H44), C63(H63),
  C32(H32), C36(H36), C37(H37), C65(H65), C14(H14), C45(H45), C64(H64)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C30(H30A,H30B,H30C), C55(H55A,H55B,H55C), C25(H25A,H25B,
 H25C), C12(H12A,H12B,H12C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C), C54(H54A,
 H54B,H54C), C42(H42A,H42B,H42C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C),
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C43(H43A,H43B,H43C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.32463(2) 0.30868(6) 0.41535(5) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.38744(14) 0.1997(4) 0.4694(3) 0.0180(14) Uani 1 1 d . . . . .
N1 N 0.34417(13) 0.5020(4) 0.3978(3) 0.0187(14) Uani 1 1 d . . . . .
C3 C 0.34683(16) 0.5922(5) 0.3739(3) 0.0167(7) Uani 1 1 d . . . . .
C8 C 0.31797(17) 0.6359(5) 0.3254(3) 0.0167(7) Uani 1 1 d . . . . .
C6 C 0.35104(15) 0.7729(5) 0.3270(3) 0.0167(7) Uani 1 1 d . . . . .
H6 H 0.3525 0.8350 0.3111 0.020 Uiso 1 1 calc R . . . .
C9 C 0.40805(16) 0.5912(5) 0.4513(3) 0.0189(10) Uani 1 1 d . . . . .
C17 C 0.41782(17) 0.6091(5) 0.5261(3) 0.0189(10) Uani 1 1 d . . . . .
C7 C 0.32076(17) 0.7260(4) 0.3019(3) 0.0167(7) Uani 1 1 d . . . . .
H7 H 0.3016 0.7559 0.2682 0.020 Uiso 1 1 calc R . . . .
C21 C 0.28500(16) 0.5851(4) 0.2962(3) 0.0142(16) Uani 1 1 d . . . . .
C51 C 0.37349(16) 0.1019(5) 0.5851(3) 0.0170(17) Uani 1 1 d . . . . .
C33 C 0.40950(16) 0.1293(5) 0.5085(3) 0.0185(17) Uani 1 1 d . . . . .
C34 C 0.40326(17) 0.0827(5) 0.5641(3) 0.0160(17) Uani 1 1 d . . . . .
C22 C 0.27770(17) 0.5298(5) 0.2339(3) 0.0177(17) Uani 1 1 d . . . . .
C40 C 0.47535(18) 0.2183(5) 0.4562(4) 0.0260(19) Uani 1 1 d . . . . .
C4 C 0.37752(16) 0.6392(5) 0.3990(3) 0.0167(7) Uani 1 1 d . . . . .
C52 C 0.37140(17) 0.1858(5) 0.6207(3) 0.0201(17) Uani 1 1 d . . . . .
C5 C 0.37924(17) 0.7296(4) 0.3751(3) 0.0167(7) Uani 1 1 d . . . . .
H5 H 0.4000 0.7622 0.3919 0.020 Uiso 1 1 calc R . . . .
C59 C 0.34789(18) 0.0327(5) 0.5705(3) 0.0212(18) Uani 1 1 d . . . . .
C10 C 0.42579(17) 0.5267(5) 0.4240(3) 0.0189(10) Uani 1 1 d . . . . .
C18 C 0.39787(17) 0.6748(5) 0.5558(3) 0.0230(18) Uani 1 1 d . . . . .
H18 H 0.3825 0.7118 0.5140 0.028 Uiso 1 1 calc R . . . .
C47 C 0.43024(18) 0.1412(5) 0.3601(4) 0.0234(18) Uani 1 1 d . . . . .
C60 C 0.34850(18) -0.0541(5) 0.5264(3) 0.0223(18) Uani 1 1 d . . . . .
H60 H 0.3724 -0.0746 0.5405 0.027 Uiso 1 1 calc R . . . .
C28 C 0.26234(17) 0.5940(5) 0.3319(3) 0.0186(12) Uani 1 1 d . . . . .
C58 C 0.32153(18) 0.0505(5) 0.5930(4) 0.0260(19) Uani 1 1 d . . . . .
H58 H 0.3042 0.0051 0.5837 0.031 Uiso 1 1 calc R . . . .
C57 C 0.31951(19) 0.1321(5) 0.6285(3) 0.0266(19) Uani 1 1 d . . . . .
H57 H 0.3012 0.1415 0.6442 0.032 Uiso 1 1 calc R . . . .
C23 C 0.30231(16) 0.5229(5) 0.1942(3) 0.0177(17) Uani 1 1 d . . . . .
H23 H 0.3231 0.5573 0.2241 0.021 Uiso 1 1 calc R . . . .
C66 C 0.29241(18) 0.1992(5) 0.3638(4) 0.0297(19) Uani 1 1 d . . . . .
H66 H 0.2985 0.1470 0.3412 0.036 Uiso 1 1 calc R . . . .
C39 C 0.44679(17) 0.1596(4) 0.4339(3) 0.0178(18) Uani 1 1 d . . . . .
C26 C 0.24752(17) 0.4832(5) 0.2083(3) 0.0193(17) Uani 1 1 d . . . . .
H26 H 0.2424 0.4445 0.1665 0.023 Uiso 1 1 calc R . . . .
C27 C 0.22480(16) 0.4919(4) 0.2421(3) 0.0185(17) Uani 1 1 d . . . . .
H27 H 0.2040 0.4593 0.2234 0.022 Uiso 1 1 calc R . . . .
C15 C 0.46330(18) 0.5005(5) 0.5465(4) 0.0253(19) Uani 1 1 d . . . . .
H15 H 0.4825 0.4700 0.5795 0.030 Uiso 1 1 calc R . . . .
C16 C 0.44593(18) 0.5614(5) 0.5724(3) 0.0230(18) Uani 1 1 d . . . . .
H16 H 0.4531 0.5718 0.6233 0.028 Uiso 1 1 calc R . . . .
C35 C 0.42581(17) 0.0140(5) 0.6020(3) 0.0209(18) Uani 1 1 d . . . . .
H35 H 0.4225 -0.0162 0.6419 0.025 Uiso 1 1 calc R . . . .
C38 C 0.43772(18) 0.1087(5) 0.4902(3) 0.0224(18) Uani 1 1 d . . . . .
C67 C 0.29568(17) 0.2049(5) 0.4378(4) 0.0286(19) Uani 1 1 d . . . . .
H67 H 0.3046 0.1576 0.4735 0.034 Uiso 1 1 calc R . . . .
C1 C 0.33792(16) 0.4232(5) 0.4065(3) 0.0167(17) Uani 1 1 d . . . . .
C46 C 0.44222(19) 0.1797(5) 0.3101(4) 0.031(2) Uani 1 1 d . . . . .
H46 H 0.4306 0.1680 0.2599 0.037 Uiso 1 1 calc R . . . .
C53 C 0.39952(18) 0.2574(5) 0.6409(3) 0.0250(19) Uani 1 1 d . . . . .
H53 H 0.4119 0.2480 0.6071 0.030 Uiso 1 1 calc R . . . .
C29 C 0.27147(18) 0.6508(5) 0.4023(3) 0.0252(19) Uani 1 1 d . . . . .
H29 H 0.2937 0.6813 0.4113 0.030 Uiso 1 1 calc R . . . .
C56 C 0.34385(18) 0.2001(6) 0.6416(3) 0.0289(19) Uani 1 1 d . . . . .
H56 H 0.3419 0.2569 0.6649 0.035 Uiso 1 1 calc R . . . .
C44 C 0.48645(18) 0.2543(5) 0.4038(4) 0.0280(19) Uani 1 1 d . . . . .
H44 H 0.5056 0.2938 0.4185 0.034 Uiso 1 1 calc R . . . .
C63 C 0.28363(18) 0.2916(6) 0.4492(4) 0.031(2) Uani 1 1 d . . . . .
H63 H 0.2820 0.3135 0.4932 0.037 Uiso 1 1 calc R . . . .
C32 C 0.23158(17) 0.5474(5) 0.3031(3) 0.0186(12) Uani 1 1 d . . . . .
H32 H 0.2154 0.5538 0.3255 0.022 Uiso 1 1 calc R . . . .
C36 C 0.45298(18) -0.0121(5) 0.5835(4) 0.0269(19) Uani 1 1 d . . . . .
H36 H 0.4677 -0.0607 0.6091 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3634(2) 0.2489(5) 0.4495(4) 0.0225(18) Uani 1 1 d . . . . .
C37 C 0.45805(19) 0.0348(5) 0.5265(4) 0.0275(19) Uani 1 1 d . . . . .
H37 H 0.4760 0.0156 0.5120 0.033 Uiso 1 1 calc R . . . .
C65 C 0.27906(18) 0.2816(6) 0.3306(4) 0.034(2) Uani 1 1 d . . . . .
H65 H 0.2739 0.2966 0.2808 0.040 Uiso 1 1 calc R . . . .
C13 C 0.44445(18) 0.5196(5) 0.3162(4) 0.032(2) Uani 1 1 d . . . . .
H13A H 0.4523 0.5845 0.3261 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.4365 0.5080 0.2637 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.4630 0.4768 0.3411 0.049 Uiso 1 1 calc GR . . . .
C48 C 0.39892(19) 0.0800(5) 0.3328(3) 0.029(2) Uani 1 1 d . . . . .
H48 H 0.3936 0.0605 0.3761 0.035 Uiso 1 1 calc R . . . .
C14 C 0.45367(17) 0.4822(5) 0.4742(4) 0.0262(19) Uani 1 1 d . . . . .
H14 H 0.4661 0.4386 0.4576 0.031 Uiso 1 1 calc R . . . .
C41 C 0.49602(18) 0.2475(5) 0.5347(3) 0.032(2) Uani 1 1 d . . . . .
H41 H 0.5049 0.3111 0.5302 0.038 Uiso 1 1 calc R . . . .
C30 C 0.27503(18) 0.5877(5) 0.4669(3) 0.030(2) Uani 1 1 d . . . . .
H30A H 0.2535 0.5574 0.4595 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.2818 0.6254 0.5113 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.2921 0.5398 0.4713 0.044 Uiso 1 1 calc GR . . . .
C45 C 0.4705(2) 0.2346(5) 0.3310(4) 0.034(2) Uani 1 1 d . . . . .
H45 H 0.4789 0.2585 0.2961 0.041 Uiso 1 1 calc R . . . .
C11 C 0.41557(18) 0.5034(5) 0.3440(4) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.3967 0.5460 0.3164 0.035 Uiso 1 1 calc R . . . .
C55 C 0.38674(19) 0.3597(5) 0.6314(4) 0.036(2) Uani 1 1 d . . . . .
H55A H 0.3691 0.3671 0.5834 0.054 Uiso 1 1 calc GR . . . .
H55B H 0.4054 0.4022 0.6357 0.054 Uiso 1 1 calc GR . . . .
H55C H 0.3776 0.3747 0.6691 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.28789(19) 0.5734(5) 0.1206(4) 0.036(2) Uani 1 1 d . . . . .
H25A H 0.2679 0.5399 0.0890 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.3048 0.5747 0.0978 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.2818 0.6377 0.1281 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.40290(18) 0.4025(5) 0.3286(4) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.4212 0.3591 0.3537 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.3950 0.3908 0.2762 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.3844 0.3930 0.3461 0.053 Uiso 1 1 calc GR . . . .
C62 C 0.33567(19) -0.0298(5) 0.4463(3) 0.034(2) Uani 1 1 d . . . . .
H62A H 0.3120 -0.0112 0.4307 0.051 Uiso 1 1 calc GR . . . .
H62B H 0.3378 -0.0845 0.4183 0.051 Uiso 1 1 calc GR . . . .
H62C H 0.3489 0.0222 0.4381 0.051 Uiso 1 1 calc GR . . . .
C64 C 0.27441(17) 0.3405(5) 0.3838(4) 0.032(2) Uani 1 1 d . . . . .
H64 H 0.2663 0.4031 0.3762 0.038 Uiso 1 1 calc R . . . .
C61 C 0.32844(19) -0.1364(5) 0.5393(4) 0.035(2) Uani 1 1 d . . . . .
H61A H 0.3353 -0.1479 0.5916 0.052 Uiso 1 1 calc GR . . . .
H61B H 0.3328 -0.1925 0.5155 0.052 Uiso 1 1 calc GR . . . .
H61C H 0.3044 -0.1215 0.5192 0.052 Uiso 1 1 calc GR . . . .
C54 C 0.42450(18) 0.2399(5) 0.7180(3) 0.034(2) Uani 1 1 d . . . . .
H54A H 0.4130 0.2461 0.7527 0.051 Uiso 1 1 calc GR . . . .
H54B H 0.4427 0.2858 0.7297 0.051 Uiso 1 1 calc GR . . . .
H54C H 0.4338 0.1765 0.7211 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.47699(18) 0.2615(5) 0.5874(4) 0.035(2) Uani 1 1 d . . . . .
H42A H 0.4561 0.2958 0.5626 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.4910 0.2973 0.6299 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.4717 0.2002 0.6031 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.2456(2) 0.7285(5) 0.3935(4) 0.041(2) Uani 1 1 d . . . . .
H31A H 0.2441 0.7677 0.3517 0.062 Uiso 1 1 calc GR . . . .
H31B H 0.2525 0.7671 0.4376 0.062 Uiso 1 1 calc GR . . . .
H31C H 0.2236 0.7004 0.3857 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.31260(19) 0.4224(5) 0.1862(4) 0.038(2) Uani 1 1 d . . . . .
H24A H 0.3207 0.3919 0.2339 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.3305 0.4228 0.1662 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.2932 0.3879 0.1533 0.056 Uiso 1 1 calc GR . . . .
C50 C 0.4052(2) -0.0089(5) 0.2969(4) 0.044(2) Uani 1 1 d . . . . .
H50A H 0.4120 0.0079 0.2560 0.066 Uiso 1 1 calc GR . . . .
H50B H 0.3846 -0.0464 0.2791 0.066 Uiso 1 1 calc GR . . . .
H50C H 0.4231 -0.0455 0.3324 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.36849(19) 0.1339(6) 0.2819(4) 0.045(2) Uani 1 1 d . . . . .
H49A H 0.3646 0.1896 0.3070 0.068 Uiso 1 1 calc GR . . . .
H49B H 0.3486 0.0935 0.2679 0.068 Uiso 1 1 calc GR . . . .
H49C H 0.3727 0.1532 0.2384 0.068 Uiso 1 1 calc GR . . . .
C43 C 0.52681(17) 0.1878(6) 0.5686(4) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.5201 0.1239 0.5756 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.5406 0.2143 0.6157 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.5398 0.1862 0.5366 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.4198(2) 0.7440(6) 0.6103(5) 0.059(3) Uani 1 1 d . . . . .
H20A H 0.4353 0.7100 0.6521 0.089 Uiso 1 1 calc GR . . . .
H20B H 0.4058 0.7859 0.6265 0.089 Uiso 1 1 calc GR . . . .
H20C H 0.4327 0.7809 0.5875 0.089 Uiso 1 1 calc GR . . . .
C19 C 0.3763(2) 0.6207(5) 0.5874(5) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.3614 0.5787 0.5503 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.3627 0.6643 0.6036 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.3905 0.5836 0.6288 0.086 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C66 2.088(7) . ?
Co1 C67 2.078(7) . ?
Co1 C1 1.758(8) . ?
Co1 C63 2.103(7) . ?
Co1 C2 1.765(8) . ?
Co1 C65 2.095(7) . ?
Co1 C64 2.058(7) . ?
N2 C33 1.403(8) . ?
N2 C2 1.189(8) . ?
N1 C3 1.390(9) . ?
N1 C1 1.183(8) . ?
C3 C8 1.405(9) . ?
C3 C4 1.394(9) . ?
C8 C7 1.386(8) . ?
C8 C21 1.502(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(8) . ?
C6 C5 1.382(8) . ?
C9 C17 1.405(8) . ?
C9 C4 1.505(9) . ?
C9 C10 1.417(9) . ?
C17 C18 1.521(9) . ?
C17 C16 1.396(9) . ?
C7 H7 0.9500 . ?
C21 C22 1.398(8) . ?
C21 C28 1.395(9) . ?
C51 C34 1.498(9) . ?
C51 C52 1.408(9) . ?
C51 C59 1.423(9) . ?
C33 C34 1.389(8) . ?
C33 C38 1.411(9) . ?
C34 C35 1.390(9) . ?
C22 C23 1.526(9) . ?
C22 C26 1.375(9) . ?
C40 C39 1.413(9) . ?
C40 C44 1.383(9) . ?
C40 C41 1.539(9) . ?
C4 C5 1.385(8) . ?
C52 C53 1.517(9) . ?
C52 C56 1.397(9) . ?
C5 H5 0.9500 . ?
C59 C60 1.520(9) . ?
C59 C58 1.375(9) . ?
C10 C14 1.397(9) . ?
C10 C11 1.516(9) . ?
C18 H18 1.0000 . ?
C18 C20 1.510(9) . ?
C18 C19 1.501(9) . ?
C47 C39 1.397(9) . ?
C47 C46 1.380(9) . ?
C47 C48 1.524(9) . ?
C60 H60 1.0000 . ?
C60 C62 1.515(8) . ?
C60 C61 1.529(9) . ?
C28 C29 1.531(9) . ?
C28 C32 1.398(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.379(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.377(9) . ?
C23 H23 1.0000 . ?
C23 C25 1.537(8) . ?
C23 C24 1.524(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.420(9) . ?
C66 C65 1.366(9) . ?
C39 C38 1.491(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(9) . ?
C27 H27 0.9500 . ?
C27 C32 1.382(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(9) . ?
C15 C14 1.361(9) . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(9) . ?
C38 C37 1.390(9) . ?
C67 H67 0.9500 . ?
C67 C63 1.389(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.372(9) . ?
C53 H53 1.0000 . ?
C53 C55 1.545(9) . ?
C53 C54 1.531(9) . ?
C29 H29 1.0000 . ?
C29 C30 1.523(9) . ?
C29 C31 1.530(9) . ?
C56 H56 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.379(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(9) . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.391(9) . ?
C37 H37 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.415(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.539(9) . ?
C48 H48 1.0000 . ?
C48 C50 1.525(9) . ?
C48 C49 1.532(10) . ?
C14 H14 0.9500 . ?
C41 H41 1.0000 . ?
C41 C42 1.547(9) . ?
C41 C43 1.506(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C45 H45 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.529(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C66 Co1 C63 65.8(3) . . ?
C66 Co1 C65 38.1(3) . . ?
C67 Co1 C66 39.8(3) . . ?
C67 Co1 C63 38.8(3) . . ?
C67 Co1 C65 65.5(3) . . ?
C1 Co1 C66 145.7(3) . . ?
C1 Co1 C67 157.2(3) . . ?
C1 Co1 C63 118.4(3) . . ?
C1 Co1 C2 101.2(3) . . ?
C1 Co1 C65 109.4(3) . . ?
C1 Co1 C64 96.0(3) . . ?
C2 Co1 C66 100.8(3) . . ?
C2 Co1 C67 97.0(3) . . ?
C2 Co1 C63 126.6(3) . . ?
C2 Co1 C65 133.5(3) . . ?
C2 Co1 C64 162.5(3) . . ?
C65 Co1 C63 65.9(3) . . ?
C64 Co1 C66 65.5(3) . . ?
C64 Co1 C67 65.5(3) . . ?
C64 Co1 C63 39.1(3) . . ?
C64 Co1 C65 39.8(3) . . ?
C2 N2 C33 158.9(6) . . ?
C1 N1 C3 168.7(6) . . ?
N1 C3 C8 118.9(6) . . ?
N1 C3 C4 120.4(6) . . ?
C4 C3 C8 120.7(6) . . ?
C3 C8 C21 121.2(6) . . ?
C7 C8 C3 118.6(6) . . ?
C7 C8 C21 120.1(6) . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.1(6) . . ?
C5 C6 H6 119.9 . . ?
C17 C9 C4 119.5(6) . . ?
C17 C9 C10 121.4(6) . . ?
C10 C9 C4 119.0(5) . . ?
C9 C17 C18 121.5(6) . . ?
C16 C17 C9 117.3(6) . . ?
C16 C17 C18 121.1(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(6) . . ?
C6 C7 H7 119.6 . . ?
C22 C21 C8 119.3(6) . . ?
C28 C21 C8 119.2(6) . . ?
C28 C21 C22 121.4(6) . . ?
C52 C51 C34 120.4(6) . . ?
C52 C51 C59 120.5(6) . . ?
C59 C51 C34 119.1(6) . . ?
N2 C33 C38 118.3(6) . . ?
C34 C33 N2 119.7(6) . . ?
C34 C33 C38 122.0(6) . . ?
C33 C34 C51 123.8(6) . . ?
C33 C34 C35 118.0(6) . . ?
C35 C34 C51 118.2(6) . . ?
C21 C22 C23 120.9(6) . . ?
C26 C22 C21 118.6(6) . . ?
C26 C22 C23 120.6(6) . . ?
C39 C40 C41 126.2(6) . . ?
C44 C40 C39 118.6(6) . . ?
C44 C40 C41 115.2(7) . . ?
C3 C4 C9 119.8(6) . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 C9 121.2(6) . . ?
C51 C52 C53 121.1(6) . . ?
C56 C52 C51 119.0(7) . . ?
C56 C52 C53 119.8(6) . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C51 C59 C60 120.6(6) . . ?
C58 C59 C51 117.9(7) . . ?
C58 C59 C60 121.4(7) . . ?
C9 C10 C11 123.1(6) . . ?
C14 C10 C9 117.5(6) . . ?
C14 C10 C11 119.3(6) . . ?
C17 C18 H18 107.3 . . ?
C20 C18 C17 112.7(6) . . ?
C20 C18 H18 107.3 . . ?
C19 C18 C17 111.0(6) . . ?
C19 C18 H18 107.3 . . ?
C19 C18 C20 111.0(6) . . ?
C39 C47 C48 121.8(6) . . ?
C46 C47 C39 119.5(7) . . ?
C46 C47 C48 118.7(6) . . ?
C59 C60 H60 107.8 . . ?
C59 C60 C61 113.8(6) . . ?
C62 C60 C59 109.7(6) . . ?
C62 C60 H60 107.8 . . ?
C62 C60 C61 109.7(6) . . ?
C61 C60 H60 107.8 . . ?
C21 C28 C29 120.7(6) . . ?
C21 C28 C32 118.3(6) . . ?
C32 C28 C29 121.0(6) . . ?
C59 C58 H58 119.0 . . ?
C59 C58 C57 121.9(7) . . ?
C57 C58 H58 119.0 . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(7) . . ?
C56 C57 H57 119.7 . . ?
C22 C23 H23 107.2 . . ?
C22 C23 C25 109.9(5) . . ?
C25 C23 H23 107.2 . . ?
C24 C23 C22 113.1(6) . . ?
C24 C23 H23 107.2 . . ?
C24 C23 C25 112.0(5) . . ?
Co1 C66 H66 124.8 . . ?
C67 C66 Co1 69.7(4) . . ?
C67 C66 H66 125.9 . . ?
C65 C66 Co1 71.2(4) . . ?
C65 C66 H66 125.9 . . ?
C65 C66 C67 108.3(7) . . ?
C40 C39 C38 119.0(6) . . ?
C47 C39 C40 119.4(6) . . ?
C47 C39 C38 121.0(6) . . ?
C22 C26 H26 119.6 . . ?
C27 C26 C22 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C32 121.0(6) . . ?
C32 C27 H27 119.5 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.3(7) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.2 . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.1(6) . . ?
C36 C35 H35 119.0 . . ?
C33 C38 C39 124.5(6) . . ?
C37 C38 C33 117.3(6) . . ?
C37 C38 C39 118.2(6) . . ?
Co1 C67 H67 123.7 . . ?
C66 C67 Co1 70.5(4) . . ?
C66 C67 H67 125.9 . . ?
C63 C67 Co1 71.6(4) . . ?
C63 C67 C66 108.2(7) . . ?
C63 C67 H67 125.9 . . ?
N1 C1 Co1 174.6(6) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 C47 121.8(7) . . ?
C45 C46 H46 119.1 . . ?
C52 C53 H53 107.1 . . ?
C52 C53 C55 113.1(6) . . ?
C52 C53 C54 110.7(6) . . ?
C55 C53 H53 107.1 . . ?
C54 C53 H53 107.1 . . ?
C54 C53 C55 111.4(6) . . ?
C28 C29 H29 107.8 . . ?
C30 C29 C28 111.2(5) . . ?
C30 C29 H29 107.8 . . ?
C30 C29 C31 111.9(6) . . ?
C31 C29 C28 110.1(6) . . ?
C31 C29 H29 107.8 . . ?
C52 C56 H56 119.9 . . ?
C57 C56 C52 120.1(7) . . ?
C57 C56 H56 119.9 . . ?
C40 C44 H44 119.0 . . ?
C45 C44 C40 122.0(7) . . ?
C45 C44 H44 119.0 . . ?
Co1 C63 H63 126.8 . . ?
C67 C63 Co1 69.6(4) . . ?
C67 C63 H63 126.5 . . ?
C67 C63 C64 107.1(6) . . ?
C64 C63 Co1 68.7(4) . . ?
C64 C63 H63 126.5 . . ?
C28 C32 H32 120.1 . . ?
C27 C32 C28 119.8(6) . . ?
C27 C32 H32 120.1 . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.3(6) . . ?
C37 C36 H36 120.9 . . ?
N2 C2 Co1 172.6(6) . . ?
C38 C37 C36 122.1(7) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
Co1 C65 H65 126.0 . . ?
C66 C65 Co1 70.6(4) . . ?
C66 C65 H65 126.3 . . ?
C66 C65 C64 107.5(6) . . ?
C64 C65 Co1 68.7(4) . . ?
C64 C65 H65 126.3 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C47 C48 H48 107.4 . . ?
C47 C48 C50 111.2(6) . . ?
C47 C48 C49 112.0(6) . . ?
C50 C48 H48 107.4 . . ?
C50 C48 C49 111.3(6) . . ?
C49 C48 H48 107.4 . . ?
C10 C14 H14 119.5 . . ?
C15 C14 C10 120.9(7) . . ?
C15 C14 H14 119.5 . . ?
C40 C41 H41 104.7 . . ?
C40 C41 C42 117.5(6) . . ?
C42 C41 H41 104.7 . . ?
C43 C41 C40 112.7(6) . . ?
C43 C41 H41 104.7 . . ?
C43 C41 C42 111.2(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C45 C44 118.7(7) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C10 C11 C13 111.9(6) . . ?
C10 C11 H11 107.8 . . ?
C10 C11 C12 111.2(6) . . ?
C13 C11 H11 107.8 . . ?
C12 C11 C13 110.1(6) . . ?
C12 C11 H11 107.8 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Co1 C64 H64 122.4 . . ?
C63 C64 Co1 72.2(4) . . ?
C63 C64 C65 108.8(6) . . ?
C63 C64 H64 125.6 . . ?
C65 C64 Co1 71.5(4) . . ?
C65 C64 H64 125.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C66 C67 C63 62.0(5) . . . . ?
Co1 C66 C65 C64 -59.0(5) . . . . ?
Co1 C67 C63 C64 58.7(5) . . . . ?
Co1 C63 C64 C65 62.5(5) . . . . ?
Co1 C65 C64 C63 -63.0(5) . . . . ?
N2 C33 C34 C51 1.0(9) . . . . ?
N2 C33 C34 C35 -179.5(6) . . . . ?
N2 C33 C38 C39 3.0(10) . . . . ?
N2 C33 C38 C37 -176.0(6) . . . . ?
N1 C3 C8 C7 179.8(5) . . . . ?
N1 C3 C8 C21 -3.3(9) . . . . ?
N1 C3 C4 C9 1.1(9) . . . . ?
N1 C3 C4 C5 -178.9(5) . . . . ?
C3 C8 C7 C6 -1.6(9) . . . . ?
C3 C8 C21 C22 -86.7(7) . . . . ?
C3 C8 C21 C28 93.3(8) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C8 C3 C4 C9 179.6(6) . . . . ?
C8 C3 C4 C5 -0.4(9) . . . . ?
C8 C21 C22 C23 -1.8(9) . . . . ?
C8 C21 C22 C26 179.6(6) . . . . ?
C8 C21 C28 C29 -3.1(9) . . . . ?
C8 C21 C28 C32 178.9(6) . . . . ?
C9 C17 C18 C20 -133.0(7) . . . . ?
C9 C17 C18 C19 101.7(8) . . . . ?
C9 C17 C16 C15 0.3(10) . . . . ?
C9 C4 C5 C6 179.9(6) . . . . ?
C9 C10 C14 C15 0.0(10) . . . . ?
C9 C10 C11 C13 124.7(7) . . . . ?
C9 C10 C11 C12 -111.7(7) . . . . ?
C17 C9 C4 C3 -97.6(8) . . . . ?
C17 C9 C4 C5 82.4(8) . . . . ?
C17 C9 C10 C14 -0.7(10) . . . . ?
C17 C9 C10 C11 178.3(6) . . . . ?
C7 C8 C21 C22 90.1(8) . . . . ?
C7 C8 C21 C28 -89.9(7) . . . . ?
C7 C6 C5 C4 -0.3(9) . . . . ?
C21 C8 C7 C6 -178.6(5) . . . . ?
C21 C22 C23 C25 -110.2(7) . . . . ?
C21 C22 C23 C24 123.8(7) . . . . ?
C21 C22 C26 C27 1.1(10) . . . . ?
C21 C28 C29 C30 -112.5(7) . . . . ?
C21 C28 C29 C31 122.9(7) . . . . ?
C21 C28 C32 C27 2.0(9) . . . . ?
C51 C34 C35 C36 176.2(6) . . . . ?
C51 C52 C53 C55 142.3(6) . . . . ?
C51 C52 C53 C54 -92.0(7) . . . . ?
C51 C52 C56 C57 1.2(9) . . . . ?
C51 C59 C60 C62 -78.8(8) . . . . ?
C51 C59 C60 C61 157.9(6) . . . . ?
C51 C59 C58 C57 -0.1(10) . . . . ?
C33 C34 C35 C36 -3.3(10) . . . . ?
C33 C38 C37 C36 -5.8(10) . . . . ?
C34 C51 C52 C53 -2.0(9) . . . . ?
C34 C51 C52 C56 -177.9(6) . . . . ?
C34 C51 C59 C60 -7.3(9) . . . . ?
C34 C51 C59 C58 177.4(6) . . . . ?
C34 C33 C38 C39 -176.5(6) . . . . ?
C34 C33 C38 C37 4.5(10) . . . . ?
C34 C35 C36 C37 2.0(10) . . . . ?
C22 C21 C28 C29 176.9(6) . . . . ?
C22 C21 C28 C32 -1.1(9) . . . . ?
C22 C26 C27 C32 -0.3(10) . . . . ?
C40 C39 C38 C33 109.8(8) . . . . ?
C40 C39 C38 C37 -71.1(8) . . . . ?
C40 C44 C45 C46 1.9(11) . . . . ?
C4 C3 C8 C7 1.3(9) . . . . ?
C4 C3 C8 C21 178.2(6) . . . . ?
C4 C9 C17 C18 1.0(9) . . . . ?
C4 C9 C17 C16 178.8(6) . . . . ?
C4 C9 C10 C14 -178.9(6) . . . . ?
C4 C9 C10 C11 0.1(10) . . . . ?
C52 C51 C34 C33 -71.4(8) . . . . ?
C52 C51 C34 C35 109.1(7) . . . . ?
C52 C51 C59 C60 174.7(6) . . . . ?
C52 C51 C59 C58 -0.6(9) . . . . ?
C5 C6 C7 C8 1.1(9) . . . . ?
C59 C51 C34 C33 110.6(7) . . . . ?
C59 C51 C34 C35 -68.9(8) . . . . ?
C59 C51 C52 C53 176.0(6) . . . . ?
C59 C51 C52 C56 0.1(9) . . . . ?
C59 C58 C57 C56 1.3(10) . . . . ?
C10 C9 C17 C18 -177.1(6) . . . . ?
C10 C9 C17 C16 0.6(10) . . . . ?
C10 C9 C4 C3 80.6(8) . . . . ?
C10 C9 C4 C5 -99.4(8) . . . . ?
C18 C17 C16 C15 178.0(6) . . . . ?
C47 C39 C38 C33 -78.5(9) . . . . ?
C47 C39 C38 C37 100.6(8) . . . . ?
C47 C46 C45 C44 -2.6(11) . . . . ?
C60 C59 C58 C57 -175.3(6) . . . . ?
C28 C21 C22 C23 178.2(6) . . . . ?
C28 C21 C22 C26 -0.4(9) . . . . ?
C58 C59 C60 C62 96.4(7) . . . . ?
C58 C59 C60 C61 -26.9(9) . . . . ?
C58 C57 C56 C52 -1.9(10) . . . . ?
C23 C22 C26 C27 -177.5(6) . . . . ?
C66 C67 C63 Co1 -61.3(5) . . . . ?
C66 C67 C63 C64 -2.6(8) . . . . ?
C66 C65 C64 Co1 60.3(5) . . . . ?
C66 C65 C64 C63 -2.7(8) . . . . ?
C39 C40 C44 C45 0.0(11) . . . . ?
C39 C40 C41 C42 -34.1(10) . . . . ?
C39 C40 C41 C43 97.2(9) . . . . ?
C39 C47 C46 C45 1.3(11) . . . . ?
C39 C47 C48 C50 -115.8(7) . . . . ?
C39 C47 C48 C49 119.0(7) . . . . ?
C39 C38 C37 C36 175.0(6) . . . . ?
C26 C22 C23 C25 68.5(8) . . . . ?
C26 C22 C23 C24 -57.6(8) . . . . ?
C26 C27 C32 C28 -1.3(10) . . . . ?
C16 C17 C18 C20 49.3(9) . . . . ?
C16 C17 C18 C19 -75.9(8) . . . . ?
C16 C15 C14 C10 0.9(11) . . . . ?
C35 C36 C37 C38 2.7(10) . . . . ?
C38 C33 C34 C51 -179.5(6) . . . . ?
C38 C33 C34 C35 0.0(9) . . . . ?
C67 C66 C65 Co1 60.1(5) . . . . ?
C67 C66 C65 C64 1.1(8) . . . . ?
C67 C63 C64 Co1 -59.3(5) . . . . ?
C67 C63 C64 C65 3.2(8) . . . . ?
C1 N1 C3 C8 35(4) . . . . ?
C1 N1 C3 C4 -147(3) . . . . ?
C46 C47 C39 C40 0.6(10) . . . . ?
C46 C47 C39 C38 -171.1(6) . . . . ?
C46 C47 C48 C50 64.9(9) . . . . ?
C46 C47 C48 C49 -60.4(8) . . . . ?
C53 C52 C56 C57 -174.9(6) . . . . ?
C29 C28 C32 C27 -176.0(6) . . . . ?
C56 C52 C53 C55 -41.8(8) . . . . ?
C56 C52 C53 C54 84.0(8) . . . . ?
C44 C40 C39 C47 -1.3(10) . . . . ?
C44 C40 C39 C38 170.6(6) . . . . ?
C44 C40 C41 C42 145.8(7) . . . . ?
C44 C40 C41 C43 -82.9(8) . . . . ?
C32 C28 C29 C30 65.4(8) . . . . ?
C32 C28 C29 C31 -59.2(8) . . . . ?
C2 N2 C33 C34 -6(2) . . . . ?
C2 N2 C33 C38 174.2(16) . . . . ?
C65 C66 C67 Co1 -61.1(5) . . . . ?
C65 C66 C67 C63 0.9(8) . . . . ?
C48 C47 C39 C40 -178.7(6) . . . . ?
C48 C47 C39 C38 9.5(10) . . . . ?
C48 C47 C46 C45 -179.3(7) . . . . ?
C14 C10 C11 C13 -56.2(9) . . . . ?
C14 C10 C11 C12 67.3(8) . . . . ?
C14 C15 C16 C17 -1.1(11) . . . . ?
C41 C40 C39 C47 178.6(7) . . . . ?
C41 C40 C39 C38 -9.5(10) . . . . ?
C41 C40 C44 C45 -179.9(7) . . . . ?
C11 C10 C14 C15 -179.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_jfig1330            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weak diffracting crystal with 60 second exposure using Mo rotating anode.  No usable data at resolutions higher the 0.95 Angstroms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jfig1331
_database_code_depnum_ccdc_archive 'CCDC 1482917'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H104 Co2 N2 P4'
_chemical_formula_sum            'C82 H104 Co2 N2 P4'
_chemical_formula_weight         1359.41
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0968(7)
_cell_length_b                   12.4201(7)
_cell_length_c                   29.0162(18)
_cell_angle_alpha                94.200(3)
_cell_angle_beta                 93.812(2)
_cell_angle_gamma                108.525(2)
_cell_volume                     4103.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0551 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.1563
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31783
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.338
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         2.121
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8015
_reflns_number_total             14925
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         14925
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      0.971
_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)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1757
_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
2. Restrained distances
 C60-C61A
 1.54 with sigma of 0.02
 C62B-C60
 1.54 with sigma of 0.02
 C74B-C79B
 1.54 with sigma of 0.02
 C74B-C77B
 2.2 with sigma of 0.02
 C73B-C74B
 1.44 with sigma of 0.02
 C74B-C75B
 1.427 with sigma of 0.02
 C75B-C76B
 1.345 with sigma of 0.02
 C77B-C75B
 2.225 with sigma of 0.02
 C80B-C75B
 1.54 with sigma of 0.02
3. Restrained planarity
 C74B, C76B, C77B, C73B
 with sigma of 0.1
 C75A, C74A, C73A, C77A, C76A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C62A) = Uanis(C62B)
Uanis(C61B) = Uanis(C61A)
Uanis(C77A) = Uanis(C77B)
Uanis(C76A) = Uanis(C76B)
Uanis(C74A) = Uanis(C74B)
Uanis(C75A) = Uanis(C75B)
Uanis(C82B) = Uanis(C82A)
5. Rigid body (RIGU) restrains
 C77A, C82A, C76A, C81A, C75A, C80A, C74A, C79A, C73A, C78A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77B, C73B, C74B, C75B, C76B, C82B, C78B, C79B, C80B, C81B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C80B, C75B, C81B, C76B, C77B, C82B, C73B, C78B, C74B, C79B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81A, C76A, C77A, C82A, C73A, C78A, C74A, C79A, C75A, C80A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78B, C73B, C74B, C79B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75B, C76B, C77B, C73B, C74B, C79B, C80B, C81B, C82B, C78B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(H60A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C61A)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=1-FVAR(1)
 Sof(H60)=Sof(C61B)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62B)=Sof(H62A)=
 Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(C76B)=Sof(C77B)=Sof(C73B)=Sof(C74B)=Sof(C81B)=Sof(H81D)=Sof(H81E)=
 Sof(H81F)=Sof(C82B)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C78B)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(C74A)=Sof(C73A)=Sof(C76A)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C78A)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C77A)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(2)
 Sof(C75A)=1-FVAR(3)
 Sof(C75B)=FVAR(3)
 Sof(C80B)=Sof(H80D)=Sof(H80E)=Sof(H80F)=1-FVAR(4)
 Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C30(H30), C23(H23), C18(H18), C60(H60), C60(H60A), C53(H53), C11(H11),
 C41(H41), C48(H48)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C35(H35), C7(H7), C36(H36), C5(H5), C26(H26), C37(H37), C28(H28),
 C27(H27), C16(H16), C15(H15), C14(H14), C56(H56), C57(H57), C46(H46), C58(H58),
  C44(H44), C45(H45)
7.c Cp* refined as free rotating group:
 C75B(C76B,C77B,C73B,C74B,C80B,C81B,C82B,C78B,C79B)
7.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C32(H32A,H32B,
 H32C), C55(H55A,H55B,H55C), C31(H31A,H31B,H31C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C70(H70A,H70B,H70C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C),
 C69(H69A,H69B,H69C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C20(H20A,H20B,
 H20C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C54(H54A,H54B,H54C),
 C61B(H61A,H61B,H61C), C62B(H62A,H62B,H62C), C80A(H80A,H80B,H80C), C79A(H79A,
 H79B,H79C), C81A(H81A,H81B,H81C), C78A(H78A,H78B,H78C), C62A(H62D,H62E,H62F),
 C61A(H61D,H61E,H61F), C82A(H82A,H82B,H82C), C49(H49A,H49B,H49C), C80B(H80D,
 H80E,H80F), C81B(H81D,H81E,H81F), C82B(H82D,H82E,H82F), C78B(H78D,H78E,H78F),
 C79B(H79D,H79E,H79F)
;
_atom_sites_solution_hydrogens   geom
_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 0.50983(5) 0.41780(5) 0.16826(2) 0.01961(18) Uani 1 1 d . . . . .
Co2 Co 0.53155(6) 0.46755(6) 0.34235(2) 0.0281(2) Uani 1 1 d . . . . .
P2 P 0.55037(10) 0.54632(10) 0.23208(4) 0.0207(3) Uani 1 1 d . . . . .
P4 P 0.41695(11) 0.44661(11) 0.27522(4) 0.0232(3) Uani 1 1 d . . . . .
P1 P 0.48969(11) 0.32912(11) 0.23385(4) 0.0236(3) Uani 1 1 d . . . . .
P3 P 0.63529(11) 0.45745(11) 0.28109(4) 0.0254(3) Uani 1 1 d . . . . .
N1 N 0.2548(3) 0.3752(3) 0.14769(12) 0.0174(9) Uani 1 1 d . . . . .
N2 N 0.6273(3) 0.7193(4) 0.35956(13) 0.0249(10) Uani 1 1 d . . . . .
C63 C 0.6845(4) 0.4333(4) 0.15644(16) 0.0231(11) Uani 1 1 d . . . . .
C67 C 0.6522(4) 0.5181(4) 0.13255(16) 0.0212(11) Uani 1 1 d . . . . .
C1 C 0.3559(4) 0.3949(4) 0.15801(16) 0.0199(11) Uani 1 1 d . . . . .
C8 C 0.1013(4) 0.4030(4) 0.09681(15) 0.0177(10) Uani 1 1 d . . . . .
C4 C 0.0530(4) 0.2654(4) 0.15513(15) 0.0187(11) Uani 1 1 d . . . . .
C9 C 0.0818(4) 0.2098(4) 0.19628(17) 0.0213(11) Uani 1 1 d . . . . .
C29 C 0.1867(4) 0.4628(4) 0.02315(16) 0.0209(11) Uani 1 1 d . . . . .
C6 C -0.1008(4) 0.2892(4) 0.10275(16) 0.0248(12) Uani 1 1 d . . . . .
H6 H -0.1814 0.2687 0.0922 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1352(4) 0.3469(4) 0.13295(15) 0.0172(10) Uani 1 1 d . . . . .
C2 C 0.5876(4) 0.6185(5) 0.35040(16) 0.0241(12) Uani 1 1 d . . . . .
C35 C 0.8290(4) 1.0124(4) 0.36291(17) 0.0293(12) Uani 1 1 d . . . . .
H35 H 0.8985 1.0531 0.3500 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6259(4) 0.8944(4) 0.40253(16) 0.0259(12) Uani 1 1 d . . . . .
C17 C 0.0487(4) 0.2384(4) 0.23979(17) 0.0264(12) Uani 1 1 d . . . . .
C7 C -0.0189(4) 0.3711(4) 0.08286(16) 0.0266(12) Uani 1 1 d . . . . .
H7 H -0.0444 0.4079 0.0587 0.032 Uiso 1 1 calc R . . . .
C36 C 0.7811(4) 1.0707(4) 0.39400(18) 0.0338(13) Uani 1 1 d . . . . .
H36 H 0.8170 1.1502 0.4024 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1821(4) 0.4902(4) 0.07089(16) 0.0192(11) Uani 1 1 d . . . . .
C5 C -0.0644(4) 0.2364(4) 0.13859(15) 0.0216(11) Uani 1 1 d . . . . .
H5 H -0.1212 0.1789 0.1522 0.026 Uiso 1 1 calc R . . . .
C30 C 0.1284(4) 0.3437(4) -0.00092(16) 0.0247(11) Uani 1 1 d . . . . .
H30 H 0.0919 0.2928 0.0229 0.030 Uiso 1 1 calc R . . . .
C33 C 0.6778(4) 0.8373(4) 0.37119(16) 0.0233(11) Uani 1 1 d . . . . .
C34 C 0.7784(4) 0.8961(4) 0.35008(16) 0.0249(12) Uani 1 1 d . . . . .
C64 C 0.6114(4) 0.3234(4) 0.13613(18) 0.0292(13) Uani 1 1 d . . . . .
C66 C 0.5545(4) 0.4599(4) 0.10054(16) 0.0252(12) Uani 1 1 d . . . . .
C23 C 0.2359(4) 0.6339(4) 0.14371(16) 0.0253(12) Uani 1 1 d . . . . .
H23 H 0.2057 0.5613 0.1585 0.030 Uiso 1 1 calc R . . . .
C39 C 0.8305(4) 0.8431(4) 0.31287(18) 0.0302(13) Uani 1 1 d . . . . .
C65 C 0.5293(4) 0.3383(4) 0.10276(17) 0.0264(12) Uani 1 1 d . . . . .
C26 C 0.3004(4) 0.6855(4) 0.06508(18) 0.0284(12) Uani 1 1 d . . . . .
H26 H 0.3388 0.7612 0.0788 0.034 Uiso 1 1 calc R . . . .
C22 C 0.2399(4) 0.6016(4) 0.09275(17) 0.0229(11) Uani 1 1 d . . . . .
C37 C 0.6799(4) 1.0108(4) 0.41260(18) 0.0316(13) Uani 1 1 d . . . . .
H37 H 0.6458 1.0515 0.4332 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1263(4) 0.1177(4) 0.19029(18) 0.0297(13) Uani 1 1 d . . . . .
C28 C 0.2502(4) 0.5497(4) -0.00202(17) 0.0269(12) Uani 1 1 d . . . . .
H28 H 0.2558 0.5328 -0.0341 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3048(4) 0.6592(4) 0.01841(18) 0.0312(13) Uani 1 1 d . . . . .
H27 H 0.3458 0.7169 0.0002 0.037 Uiso 1 1 calc R . . . .
C51 C 0.5204(4) 0.8362(4) 0.42661(18) 0.0299(13) Uani 1 1 d . . . . .
C68 C 0.7912(4) 0.4589(5) 0.18985(18) 0.0354(14) Uani 1 1 d . . . . .
H68A H 0.8001 0.5283 0.2102 0.053 Uiso 1 1 calc GR . . . .
H68B H 0.8603 0.4702 0.1726 0.053 Uiso 1 1 calc GR . . . .
H68C H 0.7830 0.3948 0.2087 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.0006(4) 0.3384(4) 0.24768(17) 0.0298(13) Uani 1 1 d . . . . .
H18 H -0.0511 0.3363 0.2190 0.036 Uiso 1 1 calc R . . . .
C60 C 0.6497(4) 0.8791(4) 0.50386(17) 0.0316(13) Uani 1 1 d D . . . .
H60 H 0.6983 0.9463 0.4891 0.038 Uiso 0.788(7) 1 calc R . P A 1
H60A H 0.7145 0.8926 0.4831 0.038 Uiso 0.212(7) 1 calc R . P A 2
C47 C 0.8165(5) 0.8688(5) 0.26691(19) 0.0443(16) Uani 1 1 d . . . . .
C16 C 0.0613(4) 0.1755(5) 0.27647(18) 0.0349(14) Uani 1 1 d . . . . .
H16 H 0.0419 0.1958 0.3064 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1016(5) 0.0840(5) 0.2696(2) 0.0495(17) Uani 1 1 d . . . . .
H15 H 0.1060 0.0397 0.2946 0.059 Uiso 1 1 calc R . . . .
C53 C 0.3938(4) 0.7996(4) 0.34837(18) 0.0345(13) Uani 1 1 d . . . . .
H53 H 0.4721 0.8102 0.3367 0.041 Uiso 1 1 calc R . . . .
C11 C 0.1534(4) 0.0781(4) 0.1433(2) 0.0344(13) Uani 1 1 d . . . . .
H11 H 0.1611 0.1410 0.1228 0.041 Uiso 1 1 calc R . . . .
C71 C 0.4931(4) 0.5120(5) 0.06696(16) 0.0347(13) Uani 1 1 d . . . . .
H71A H 0.4108 0.4643 0.0608 0.052 Uiso 1 1 calc GR . . . .
H71B H 0.5305 0.5175 0.0379 0.052 Uiso 1 1 calc GR . . . .
H71C H 0.4977 0.5885 0.0801 0.052 Uiso 1 1 calc GR . . . .
C72 C 0.7094(4) 0.6433(4) 0.14207(17) 0.0295(12) Uani 1 1 d . . . . .
H72A H 0.6664 0.6826 0.1235 0.044 Uiso 1 1 calc GR . . . .
H72B H 0.7903 0.6638 0.1338 0.044 Uiso 1 1 calc GR . . . .
H72C H 0.7094 0.6661 0.1751 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.0316(5) 0.3403(5) -0.03833(19) 0.0440(15) Uani 1 1 d . . . . .
H32A H -0.0266 0.3688 -0.0243 0.066 Uiso 1 1 calc GR . . . .
H32B H -0.0064 0.2615 -0.0521 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.0656 0.3883 -0.0625 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.1353(4) 0.0558(4) 0.2278(2) 0.0374(14) Uani 1 1 d . . . . .
H14 H 0.1651 -0.0062 0.2241 0.045 Uiso 1 1 calc R . . . .
C40 C 0.9009(4) 0.7768(5) 0.3253(2) 0.0403(15) Uani 1 1 d . . . . .
C55 C 0.3095(5) 0.6905(5) 0.3227(2) 0.0440(15) Uani 1 1 d . . . . .
H55A H 0.3348 0.6257 0.3301 0.066 Uiso 1 1 calc GR . . . .
H55B H 0.3086 0.6963 0.2892 0.066 Uiso 1 1 calc GR . . . .
H55C H 0.2306 0.6789 0.3322 0.066 Uiso 1 1 calc GR . . . .
C59 C 0.5306(4) 0.8339(4) 0.47468(19) 0.0361(14) Uani 1 1 d . . . . .
C31 C 0.2182(5) 0.2966(5) -0.02263(19) 0.0422(15) Uani 1 1 d . . . . .
H31A H 0.2582 0.3475 -0.0449 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.1780 0.2204 -0.0386 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.2759 0.2917 0.0018 0.063 Uiso 1 1 calc GR . . . .
C52 C 0.4088(4) 0.7936(4) 0.40040(18) 0.0349(13) Uani 1 1 d . . . . .
C74A C 0.4747(6) 0.4525(6) 0.4110(2) 0.0276(13) Uani 0.767(4) 1 d . U P B 1
C41 C 0.9227(4) 0.7541(5) 0.3749(2) 0.0443(15) Uani 1 1 d . . . . .
H41 H 0.8505 0.7502 0.3905 0.053 Uiso 1 1 calc R . . . .
C12 C 0.0521(5) -0.0273(5) 0.1211(2) 0.0532(17) Uani 1 1 d . . . . .
H12A H 0.0405 -0.0890 0.1414 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.0712 -0.0525 0.0908 0.080 Uiso 1 1 calc GR . . . .
H12C H -0.0199 -0.0073 0.1172 0.080 Uiso 1 1 calc GR . . . .
C56 C 0.3096(5) 0.7486(5) 0.4240(2) 0.0523(17) Uani 1 1 d . . . . .
H56 H 0.2344 0.7192 0.4072 0.063 Uiso 1 1 calc R . . . .
C13 C 0.2694(4) 0.0504(5) 0.1455(2) 0.0527(17) Uani 1 1 d . . . . .
H13A H 0.3336 0.1177 0.1594 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.2854 0.0289 0.1141 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.2628 -0.0131 0.1645 0.079 Uiso 1 1 calc GR . . . .
C70 C 0.4388(4) 0.2477(5) 0.0718(2) 0.0485(16) Uani 1 1 d . . . . .
H70A H 0.4406 0.1726 0.0794 0.073 Uiso 1 1 calc GR . . . .
H70B H 0.4548 0.2569 0.0394 0.073 Uiso 1 1 calc GR . . . .
H70C H 0.3613 0.2538 0.0763 0.073 Uiso 1 1 calc GR . . . .
C25 C 0.1497(5) 0.6998(5) 0.1506(2) 0.0468(15) Uani 1 1 d . . . . .
H25A H 0.1705 0.7665 0.1329 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.1533 0.7251 0.1837 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.0701 0.6502 0.1398 0.070 Uiso 1 1 calc GR . . . .
C73A C 0.5854(7) 0.4285(7) 0.4080(3) 0.040(2) Uani 0.767(4) 1 d . U P B 1
C76A C 0.4429(7) 0.2953(6) 0.3557(3) 0.0347(15) Uani 0.767(4) 1 d . U P B 1
C19 C 0.0982(5) 0.4533(5) 0.2521(2) 0.0514(17) Uani 1 1 d . . . . .
H19A H 0.1445 0.4643 0.2822 0.077 Uiso 1 1 calc GR . . . .
H19B H 0.0638 0.5146 0.2501 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.1489 0.4548 0.2270 0.077 Uiso 1 1 calc GR . . . .
C57 C 0.3204(5) 0.7465(6) 0.4713(2) 0.0614(19) Uani 1 1 d . . . . .
H57 H 0.2521 0.7168 0.4868 0.074 Uiso 1 1 calc R . . . .
C69 C 0.6168(5) 0.2099(4) 0.1500(2) 0.0465(16) Uani 1 1 d . . . . .
H69A H 0.6331 0.2150 0.1838 0.070 Uiso 1 1 calc GR . . . .
H69B H 0.6791 0.1907 0.1349 0.070 Uiso 1 1 calc GR . . . .
H69C H 0.5415 0.1505 0.1404 0.070 Uiso 1 1 calc GR . . . .
C46 C 0.8759(6) 0.8275(6) 0.2338(2) 0.069(2) Uani 1 1 d . . . . .
H46 H 0.8690 0.8451 0.2027 0.083 Uiso 1 1 calc R . . . .
C24 C 0.3570(4) 0.7001(5) 0.16856(18) 0.0405(14) Uani 1 1 d . . . . .
H24A H 0.4103 0.6560 0.1638 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.3504 0.7130 0.2018 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.3877 0.7737 0.1559 0.061 Uiso 1 1 calc GR . . . .
C50 C 0.6110(5) 0.8687(5) 0.2477(2) 0.0490(16) Uani 1 1 d . . . . .
H50A H 0.5971 0.8044 0.2240 0.073 Uiso 1 1 calc GR . . . .
H50B H 0.5649 0.9169 0.2383 0.073 Uiso 1 1 calc GR . . . .
H50C H 0.5876 0.8398 0.2773 0.073 Uiso 1 1 calc GR . . . .
C75A C 0.3905(6) 0.3653(6) 0.3793(2) 0.0328(15) Uani 0.800(10) 1 d . U P B 1
C48 C 0.7399(6) 0.9383(5) 0.2532(2) 0.0570(19) Uani 1 1 d . . . . .
H48 H 0.7516 1.0002 0.2789 0.068 Uiso 1 1 calc R . . . .
C58 C 0.4291(5) 0.7869(5) 0.4970(2) 0.0505(17) Uani 1 1 d . . . . .
H58 H 0.4347 0.7828 0.5296 0.061 Uiso 1 1 calc R . . . .
C20 C -0.0758(5) 0.3296(6) 0.2883(2) 0.0622(19) Uani 1 1 d . . . . .
H20A H -0.1385 0.2559 0.2844 0.093 Uiso 1 1 calc GR . . . .
H20B H -0.1100 0.3914 0.2890 0.093 Uiso 1 1 calc GR . . . .
H20C H -0.0275 0.3361 0.3176 0.093 Uiso 1 1 calc GR . . . .
C43 C 0.9469(5) 0.6411(5) 0.3798(3) 0.068(2) Uani 1 1 d . . . . .
H43A H 0.8853 0.5788 0.3613 0.101 Uiso 1 1 calc GR . . . .
H43B H 0.9477 0.6261 0.4125 0.101 Uiso 1 1 calc GR . . . .
H43C H 1.0230 0.6462 0.3687 0.101 Uiso 1 1 calc GR . . . .
C44 C 0.9559(5) 0.7368(5) 0.2900(3) 0.063(2) Uani 1 1 d . . . . .
H44 H 1.0027 0.6907 0.2974 0.075 Uiso 1 1 calc R . . . .
C45 C 0.9445(7) 0.7614(7) 0.2456(3) 0.088(3) Uani 1 1 d . . . . .
H45 H 0.9835 0.7334 0.2226 0.106 Uiso 1 1 calc R . . . .
C42 C 1.0230(6) 0.8535(6) 0.4003(3) 0.079(2) Uani 1 1 d . . . . .
H42A H 1.0942 0.8629 0.3845 0.118 Uiso 1 1 calc GR . . . .
H42B H 1.0369 0.8376 0.4323 0.118 Uiso 1 1 calc GR . . . .
H42C H 1.0024 0.9236 0.4002 0.118 Uiso 1 1 calc GR . . . .
C54 C 0.3594(6) 0.9022(5) 0.3375(2) 0.070(2) Uani 1 1 d . . . . .
H54A H 0.3605 0.9097 0.3041 0.105 Uiso 1 1 calc GR . . . .
H54B H 0.4150 0.9710 0.3548 0.105 Uiso 1 1 calc GR . . . .
H54C H 0.2805 0.8925 0.3465 0.105 Uiso 1 1 calc GR . . . .
C61B C 0.6449(7) 0.9205(7) 0.5537(3) 0.050(2) Uani 0.788(7) 1 d . . P A 1
H61A H 0.5983 0.9722 0.5546 0.075 Uiso 0.788(7) 1 calc GR . P A 1
H61B H 0.7245 0.9612 0.5679 0.075 Uiso 0.788(7) 1 calc GR . P A 1
H61C H 0.6089 0.8551 0.5708 0.075 Uiso 0.788(7) 1 calc GR . P A 1
C62B C 0.7161(7) 0.7909(7) 0.5027(3) 0.066(3) Uani 0.788(7) 1 d D . P A 1
H62A H 0.6711 0.7229 0.5166 0.099 Uiso 0.788(7) 1 calc GR . P A 1
H62B H 0.7931 0.8246 0.5203 0.099 Uiso 0.788(7) 1 calc GR . P A 1
H62C H 0.7262 0.7694 0.4705 0.099 Uiso 0.788(7) 1 calc GR . P A 1
C80A C 0.2615(6) 0.3528(7) 0.3714(3) 0.050(2) Uani 0.767(4) 1 d . U P B 1
H80A H 0.2489 0.4226 0.3843 0.075 Uiso 0.767(4) 1 calc GR . P B 1
H80B H 0.2153 0.2878 0.3866 0.075 Uiso 0.767(4) 1 calc GR . P B 1
H80C H 0.2372 0.3401 0.3380 0.075 Uiso 0.767(4) 1 calc GR . P B 1
C79A C 0.4482(7) 0.5386(6) 0.4419(2) 0.0401(19) Uani 0.767(4) 1 d . U P B 1
H79A H 0.5164 0.6082 0.4467 0.060 Uiso 0.767(4) 1 calc GR . P B 1
H79B H 0.4298 0.5089 0.4718 0.060 Uiso 0.767(4) 1 calc GR . P B 1
H79C H 0.3809 0.5561 0.4277 0.060 Uiso 0.767(4) 1 calc GR . P B 1
C81A C 0.3782(7) 0.1918(6) 0.3239(3) 0.050(3) Uani 0.768(12) 1 d . U P B 1
H81A H 0.3261 0.2109 0.3010 0.075 Uiso 0.768(12) 1 calc GR . P B 1
H81B H 0.3318 0.1326 0.3419 0.075 Uiso 0.768(12) 1 calc GR . P B 1
H81C H 0.4341 0.1638 0.3080 0.075 Uiso 0.768(12) 1 calc GR . P B 1
C78A C 0.6932(6) 0.4876(8) 0.4383(3) 0.061(2) Uani 0.767(4) 1 d . U P B 1
H78A H 0.7599 0.4731 0.4248 0.091 Uiso 0.767(4) 1 calc GR . P B 1
H78B H 0.6860 0.4593 0.4690 0.091 Uiso 0.767(4) 1 calc GR . P B 1
H78C H 0.7057 0.5698 0.4414 0.091 Uiso 0.767(4) 1 calc GR . P B 1
C62A C 0.654(3) 0.789(3) 0.5339(13) 0.066(3) Uani 0.212(7) 1 d . . P A 2
H62D H 0.6195 0.8008 0.5628 0.099 Uiso 0.212(7) 1 calc GR . P A 2
H62E H 0.7350 0.7927 0.5410 0.099 Uiso 0.212(7) 1 calc GR . P A 2
H62F H 0.6086 0.7142 0.5178 0.099 Uiso 0.212(7) 1 calc GR . P A 2
C61A C 0.660(3) 0.9942(19) 0.5341(10) 0.050(2) Uani 0.212(7) 1 d D . P A 2
H61D H 0.6305 1.0430 0.5150 0.075 Uiso 0.212(7) 1 calc GR . P A 2
H61E H 0.7421 1.0340 0.5453 0.075 Uiso 0.212(7) 1 calc GR . P A 2
H61F H 0.6135 0.9767 0.5606 0.075 Uiso 0.212(7) 1 calc GR . P A 2
C77A C 0.5580(6) 0.3304(6) 0.3742(2) 0.0343(13) Uani 0.767(4) 1 d . U P B 1
C82A C 0.6504(6) 0.2731(7) 0.3609(3) 0.0502(18) Uani 0.767(4) 1 d . U P B 1
H82A H 0.6439 0.2563 0.3271 0.075 Uiso 0.767(4) 1 calc GR . P B 1
H82B H 0.6362 0.2019 0.3756 0.075 Uiso 0.767(4) 1 calc GR . P B 1
H82C H 0.7291 0.3249 0.3716 0.075 Uiso 0.767(4) 1 calc GR . P B 1
C49 C 0.7689(6) 0.9959(7) 0.2085(3) 0.117(4) Uani 1 1 d . . . . .
H49A H 0.8537 1.0193 0.2064 0.176 Uiso 1 1 calc GR . . . .
H49B H 0.7431 1.0632 0.2089 0.176 Uiso 1 1 calc GR . . . .
H49C H 0.7286 0.9420 0.1816 0.176 Uiso 1 1 calc GR . . . .
C75B C 0.4276(8) 0.3064(10) 0.3614(4) 0.0328(15) Uani 0.200(10) 1 d D U P B 2
C76B C 0.5384(9) 0.2909(9) 0.3586(4) 0.0347(15) Uani 0.233(4) 1 d DG U P B 2
C77B C 0.6211(8) 0.3751(9) 0.3904(4) 0.0343(13) Uani 0.233(4) 1 d DG U P B 2
C73B C 0.5613(10) 0.4426(9) 0.4128(4) 0.033(7) Uani 0.233(4) 1 d DG U P B 2
C74B C 0.4418(9) 0.4001(11) 0.3949(4) 0.0276(13) Uani 0.233(4) 1 d DG U P B 2
C80B C 0.3146(10) 0.2356(15) 0.3336(6) 0.074(10) Uani 0.232(12) 1 d DG U P B 2
H80D H 0.2484 0.2350 0.3514 0.111 Uiso 0.232(12) 1 calc GR . P B 2
H80E H 0.3152 0.1573 0.3269 0.111 Uiso 0.232(12) 1 calc GR . P B 2
H80F H 0.3067 0.2686 0.3043 0.111 Uiso 0.232(12) 1 calc GR . P B 2
C81B C 0.5639(13) 0.2009(12) 0.3273(5) 0.044(5) Uani 0.233(4) 1 d G U P B 2
H81D H 0.4980 0.1670 0.3034 0.066 Uiso 0.233(4) 1 calc GR . P B 2
H81E H 0.5748 0.1414 0.3457 0.066 Uiso 0.233(4) 1 calc GR . P B 2
H81F H 0.6352 0.2358 0.3123 0.066 Uiso 0.233(4) 1 calc GR . P B 2
C82B C 0.7498(9) 0.3902(13) 0.3988(6) 0.0502(18) Uani 0.233(4) 1 d G U P B 2
H82D H 0.7609 0.3376 0.4209 0.075 Uiso 0.233(4) 1 calc GR . P B 2
H82E H 0.7924 0.4689 0.4116 0.075 Uiso 0.233(4) 1 calc GR . P B 2
H82F H 0.7798 0.3739 0.3695 0.075 Uiso 0.233(4) 1 calc GR . P B 2
C78B C 0.6155(14) 0.5420(12) 0.4494(6) 0.071(8) Uani 0.233(4) 1 d G U P B 2
H78D H 0.6928 0.5872 0.4412 0.106 Uiso 0.233(4) 1 calc GR . P B 2
H78E H 0.6237 0.5134 0.4796 0.106 Uiso 0.233(4) 1 calc GR . P B 2
H78F H 0.5650 0.5900 0.4510 0.106 Uiso 0.233(4) 1 calc GR . P B 2
C79B C 0.3464(12) 0.4465(16) 0.4090(6) 0.077(9) Uani 0.233(4) 1 d DG U P B 2
H79D H 0.3123 0.4712 0.3818 0.115 Uiso 0.233(4) 1 calc GR . P B 2
H79E H 0.3797 0.5115 0.4326 0.115 Uiso 0.233(4) 1 calc GR . P B 2
H79F H 0.2854 0.3867 0.4218 0.115 Uiso 0.233(4) 1 calc GR . 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 P2 2.2731(14) . ?
Co1 P1 2.2569(14) . ?
Co1 C63 2.113(4) . ?
Co1 C67 2.157(4) . ?
Co1 C1 1.793(5) . ?
Co1 C64 2.159(5) . ?
Co1 C66 2.130(4) . ?
Co1 C65 2.139(5) . ?
Co2 P4 2.2631(15) . ?
Co2 P3 2.2613(14) . ?
Co2 C2 1.770(6) . ?
Co2 C74A 2.153(6) . ?
Co2 C73A 2.112(7) . ?
Co2 C76A 2.144(7) . ?
Co2 C75A 2.177(6) . ?
Co2 C77A 2.097(6) . ?
Co2 C75B 2.132(12) . ?
Co2 C77B 2.293(10) . ?
Co2 C73B 2.115(12) . ?
Co2 C74B 2.009(12) . ?
P2 P4 2.2205(16) . ?
P2 P1 2.5663(17) . ?
P2 P3 2.2477(17) . ?
P4 P1 2.2460(17) . ?
P4 P3 2.5950(17) . ?
P1 P3 2.2577(18) . ?
N1 C1 1.181(5) . ?
N1 C3 1.404(5) . ?
N2 C2 1.192(6) . ?
N2 C33 1.402(6) . ?
C63 C67 1.441(6) . ?
C63 C64 1.427(7) . ?
C63 C68 1.495(6) . ?
C67 C66 1.413(6) . ?
C67 C72 1.483(6) . ?
C8 C3 1.408(6) . ?
C8 C7 1.403(6) . ?
C8 C21 1.496(6) . ?
C4 C9 1.497(6) . ?
C4 C3 1.403(6) . ?
C4 C5 1.392(6) . ?
C9 C17 1.404(6) . ?
C9 C10 1.415(6) . ?
C29 C21 1.411(6) . ?
C29 C30 1.514(6) . ?
C29 C28 1.397(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.368(6) . ?
C6 C5 1.388(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C35 C34 1.388(7) . ?
C38 C33 1.409(6) . ?
C38 C37 1.384(6) . ?
C38 C51 1.499(6) . ?
C17 C18 1.539(6) . ?
C17 C16 1.393(6) . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.382(6) . ?
C21 C22 1.416(6) . ?
C5 H5 0.9500 . ?
C30 H30 1.0000 . ?
C30 C32 1.531(7) . ?
C30 C31 1.538(6) . ?
C33 C34 1.411(6) . ?
C34 C39 1.498(7) . ?
C64 C65 1.404(7) . ?
C64 C69 1.514(7) . ?
C66 C65 1.450(7) . ?
C66 C71 1.490(6) . ?
C23 H23 1.0000 . ?
C23 C22 1.511(6) . ?
C23 C25 1.531(6) . ?
C23 C24 1.533(6) . ?
C39 C47 1.406(7) . ?
C39 C40 1.408(7) . ?
C65 C70 1.487(7) . ?
C26 H26 0.9500 . ?
C26 C22 1.407(6) . ?
C26 C27 1.378(7) . ?
C37 H37 0.9500 . ?
C10 C11 1.508(7) . ?
C10 C14 1.395(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.377(7) . ?
C27 H27 0.9500 . ?
C51 C59 1.395(7) . ?
C51 C52 1.425(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.525(7) . ?
C18 C20 1.536(7) . ?
C60 H60 1.0000 . ?
C60 H60A 1.0000 . ?
C60 C59 1.537(7) . ?
C60 C61B 1.509(8) . ?
C60 C62B 1.551(8) . ?
C60 C62A 1.48(3) . ?
C60 C61A 1.587(16) . ?
C47 C46 1.398(9) . ?
C47 C48 1.507(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.363(8) . ?
C53 H53 1.0000 . ?
C53 C55 1.519(7) . ?
C53 C52 1.519(7) . ?
C53 C54 1.508(8) . ?
C11 H11 1.0000 . ?
C11 C12 1.543(7) . ?
C11 C13 1.547(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14 0.9500 . ?
C40 C41 1.509(8) . ?
C40 C44 1.403(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C59 C58 1.404(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C52 C56 1.400(7) . ?
C74A C73A 1.468(10) . ?
C74A C75A 1.445(9) . ?
C74A C79A 1.471(9) . ?
C41 H41 1.0000 . ?
C41 C43 1.536(7) . ?
C41 C42 1.527(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.372(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C73A C78A 1.469(10) . ?
C73A C77A 1.442(11) . ?
C76A C75A 1.396(10) . ?
C76A C81A 1.485(10) . ?
C76A C77A 1.378(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.390(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.384(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C48 1.514(7) . ?
C75A C80A 1.518(9) . ?
C48 H48 1.0000 . ?
C48 C49 1.536(8) . ?
C58 H58 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.354(11) . ?
C45 H45 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61B H61A 0.9800 . ?
C61B H61B 0.9800 . ?
C61B H61C 0.9800 . ?
C62B H62A 0.9800 . ?
C62B H62B 0.9800 . ?
C62B H62C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C77A C82A 1.559(9) . ?
C82A H82A 0.9800 . ?
C82A H82B 0.9800 . ?
C82A H82C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C75B C76B 1.4200 . ?
C75B C74B 1.4200 . ?
C75B C80B 1.5095 . ?
C76B C77B 1.4200 . ?
C76B C81B 1.5095 . ?
C77B C73B 1.4200 . ?
C77B C82B 1.5095 . ?
C73B C74B 1.4200 . ?
C73B C78B 1.5095 . ?
C74B C79B 1.5095 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 P2 69.02(5) . . ?
C63 Co1 P2 97.51(14) . . ?
C63 Co1 P1 101.52(13) . . ?
C63 Co1 C67 39.42(17) . . ?
C63 Co1 C64 39.01(17) . . ?
C63 Co1 C66 65.59(17) . . ?
C63 Co1 C65 65.38(18) . . ?
C67 Co1 P2 94.43(13) . . ?
C67 Co1 P1 136.93(13) . . ?
C67 Co1 C64 65.07(17) . . ?
C1 Co1 P2 98.71(15) . . ?
C1 Co1 P1 93.20(14) . . ?
C1 Co1 C63 161.17(19) . . ?
C1 Co1 C67 129.28(18) . . ?
C1 Co1 C64 128.3(2) . . ?
C1 Co1 C66 97.13(18) . . ?
C1 Co1 C65 96.72(19) . . ?
C64 Co1 P2 132.07(15) . . ?
C64 Co1 P1 96.19(14) . . ?
C66 Co1 P2 124.45(14) . . ?
C66 Co1 P1 161.12(13) . . ?
C66 Co1 C67 38.47(17) . . ?
C66 Co1 C64 65.04(18) . . ?
C66 Co1 C65 39.71(18) . . ?
C65 Co1 P2 159.59(13) . . ?
C65 Co1 P1 123.38(14) . . ?
C65 Co1 C67 65.37(17) . . ?
C65 Co1 C64 38.14(18) . . ?
P4 Co2 C77B 144.1(3) . . ?
P3 Co2 P4 70.00(5) . . ?
P3 Co2 C77B 96.6(3) . . ?
C2 Co2 P4 98.90(15) . . ?
C2 Co2 P3 93.04(15) . . ?
C2 Co2 C74A 93.8(2) . . ?
C2 Co2 C73A 100.1(3) . . ?
C2 Co2 C76A 159.9(2) . . ?
C2 Co2 C75A 123.8(2) . . ?
C2 Co2 C77A 137.3(3) . . ?
C2 Co2 C75B 152.3(3) . . ?
C2 Co2 C77B 115.4(3) . . ?
C2 Co2 C73B 95.8(3) . . ?
C2 Co2 C74B 112.7(4) . . ?
C74A Co2 P4 126.73(18) . . ?
C74A Co2 P3 160.46(17) . . ?
C74A Co2 C75A 39.0(2) . . ?
C73A Co2 P4 157.7(2) . . ?
C73A Co2 P3 120.4(2) . . ?
C73A Co2 C74A 40.3(3) . . ?
C73A Co2 C76A 66.8(3) . . ?
C73A Co2 C75A 65.2(3) . . ?
C76A Co2 P4 91.7(2) . . ?
C76A Co2 P3 106.7(2) . . ?
C76A Co2 C74A 66.3(3) . . ?
C76A Co2 C75A 37.7(3) . . ?
C75A Co2 P4 94.37(19) . . ?
C75A Co2 P3 142.31(19) . . ?
C77A Co2 P4 123.6(2) . . ?
C77A Co2 P3 97.16(19) . . ?
C77A Co2 C74A 65.8(3) . . ?
C77A Co2 C73A 40.1(3) . . ?
C77A Co2 C76A 37.9(3) . . ?
C77A Co2 C75A 62.4(3) . . ?
C75B Co2 P4 92.2(3) . . ?
C75B Co2 P3 114.6(3) . . ?
C75B Co2 C77B 62.4(2) . . ?
C73B Co2 P4 153.4(3) . . ?
C73B Co2 P3 131.3(3) . . ?
C73B Co2 C75B 65.5(3) . . ?
C73B Co2 C77B 37.31(17) . . ?
C74B Co2 P4 113.3(3) . . ?
C74B Co2 P3 152.5(3) . . ?
C74B Co2 C75B 40.0(2) . . ?
C74B Co2 C77B 64.2(3) . . ?
C74B Co2 C73B 40.2(2) . . ?
Co1 P2 P1 55.19(4) . . ?
P4 P2 Co1 98.44(6) . . ?
P4 P2 P1 55.40(5) . . ?
P4 P2 P3 71.01(6) . . ?
P3 P2 Co1 99.43(6) . . ?
P3 P2 P1 55.46(5) . . ?
Co2 P4 P3 54.97(4) . . ?
P2 P4 Co2 99.20(6) . . ?
P2 P4 P1 70.14(6) . . ?
P2 P4 P3 54.98(5) . . ?
P1 P4 Co2 97.91(6) . . ?
P1 P4 P3 55.03(5) . . ?
Co1 P1 P2 55.79(4) . . ?
Co1 P1 P3 99.62(6) . . ?
P4 P1 Co1 98.17(6) . . ?
P4 P1 P2 54.47(5) . . ?
P4 P1 P3 70.37(6) . . ?
P3 P1 P2 55.09(5) . . ?
Co2 P3 P4 55.03(4) . . ?
P2 P3 Co2 98.45(6) . . ?
P2 P3 P4 54.01(5) . . ?
P2 P3 P1 69.45(6) . . ?
P1 P3 Co2 97.63(6) . . ?
P1 P3 P4 54.61(5) . . ?
C1 N1 C3 176.2(4) . . ?
C2 N2 C33 177.8(5) . . ?
C67 C63 Co1 71.9(2) . . ?
C67 C63 C68 124.1(4) . . ?
C64 C63 Co1 72.2(2) . . ?
C64 C63 C67 108.1(4) . . ?
C64 C63 C68 126.8(4) . . ?
C68 C63 Co1 130.5(3) . . ?
C63 C67 Co1 68.6(2) . . ?
C63 C67 C72 125.2(4) . . ?
C66 C67 Co1 69.7(2) . . ?
C66 C67 C63 107.3(4) . . ?
C66 C67 C72 127.4(4) . . ?
C72 C67 Co1 124.8(3) . . ?
N1 C1 Co1 174.4(4) . . ?
C3 C8 C21 125.9(4) . . ?
C7 C8 C3 116.9(4) . . ?
C7 C8 C21 117.1(4) . . ?
C3 C4 C9 124.9(4) . . ?
C5 C4 C9 117.4(4) . . ?
C5 C4 C3 117.7(4) . . ?
C17 C9 C4 119.4(4) . . ?
C17 C9 C10 119.7(4) . . ?
C10 C9 C4 120.2(4) . . ?
C21 C29 C30 122.6(4) . . ?
C28 C29 C21 117.7(4) . . ?
C28 C29 C30 119.7(4) . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
N1 C3 C8 118.8(4) . . ?
C4 C3 N1 119.2(4) . . ?
C4 C3 C8 122.0(4) . . ?
N2 C2 Co2 174.7(4) . . ?
C36 C35 H35 119.1 . . ?
C36 C35 C34 121.9(4) . . ?
C34 C35 H35 119.1 . . ?
C33 C38 C51 124.1(4) . . ?
C37 C38 C33 117.0(4) . . ?
C37 C38 C51 118.9(4) . . ?
C9 C17 C18 121.2(4) . . ?
C16 C17 C9 119.1(5) . . ?
C16 C17 C18 119.7(5) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 C8 122.4(4) . . ?
C6 C7 H7 118.8 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.7(5) . . ?
C37 C36 H36 120.6 . . ?
C29 C21 C8 118.2(4) . . ?
C29 C21 C22 121.4(4) . . ?
C22 C21 C8 119.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C32 111.9(4) . . ?
C29 C30 C31 111.2(4) . . ?
C32 C30 H30 108.0 . . ?
C32 C30 C31 109.5(4) . . ?
C31 C30 H30 108.0 . . ?
N2 C33 C38 119.7(4) . . ?
N2 C33 C34 118.5(4) . . ?
C38 C33 C34 121.8(4) . . ?
C35 C34 C33 117.7(4) . . ?
C35 C34 C39 117.8(4) . . ?
C33 C34 C39 124.5(4) . . ?
C63 C64 Co1 68.8(3) . . ?
C63 C64 C69 125.9(5) . . ?
C65 C64 Co1 70.2(3) . . ?
C65 C64 C63 108.4(4) . . ?
C65 C64 C69 125.6(5) . . ?
C69 C64 Co1 124.3(3) . . ?
C67 C66 Co1 71.8(3) . . ?
C67 C66 C65 108.3(4) . . ?
C67 C66 C71 126.6(5) . . ?
C65 C66 Co1 70.5(3) . . ?
C65 C66 C71 124.9(5) . . ?
C71 C66 Co1 127.5(3) . . ?
C22 C23 H23 107.2 . . ?
C22 C23 C25 111.0(4) . . ?
C22 C23 C24 112.8(4) . . ?
C25 C23 H23 107.2 . . ?
C25 C23 C24 111.0(4) . . ?
C24 C23 H23 107.2 . . ?
C47 C39 C34 119.2(5) . . ?
C47 C39 C40 121.3(5) . . ?
C40 C39 C34 119.2(5) . . ?
C64 C65 Co1 71.7(3) . . ?
C64 C65 C66 107.7(4) . . ?
C64 C65 C70 127.2(5) . . ?
C66 C65 Co1 69.8(3) . . ?
C66 C65 C70 124.9(5) . . ?
C70 C65 Co1 127.9(3) . . ?
C22 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C22 121.0(5) . . ?
C21 C22 C23 122.7(4) . . ?
C26 C22 C21 117.8(4) . . ?
C26 C22 C23 119.5(4) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 C38 122.9(5) . . ?
C36 C37 H37 118.5 . . ?
C9 C10 C11 121.4(4) . . ?
C14 C10 C9 119.3(5) . . ?
C14 C10 C11 119.1(5) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 C29 121.7(5) . . ?
C27 C28 H28 119.1 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C59 C51 C38 119.9(4) . . ?
C59 C51 C52 120.9(4) . . ?
C52 C51 C38 119.0(5) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C17 C18 H18 106.5 . . ?
C19 C18 C17 111.6(4) . . ?
C19 C18 H18 106.5 . . ?
C19 C18 C20 111.0(5) . . ?
C20 C18 C17 114.3(4) . . ?
C20 C18 H18 106.5 . . ?
C59 C60 H60 106.7 . . ?
C59 C60 H60A 110.0 . . ?
C59 C60 C62B 112.2(5) . . ?
C59 C60 C62A 106.1(13) . . ?
C59 C60 C61A 110.0(12) . . ?
C61B C60 H60 106.7 . . ?
C61B C60 C59 115.0(5) . . ?
C61B C60 C62B 109.2(6) . . ?
C62B C60 H60 106.7 . . ?
C62A C60 H60A 110.0 . . ?
C62A C60 C61A 110.8(17) . . ?
C61A C60 H60A 110.0 . . ?
C39 C47 C48 121.5(5) . . ?
C46 C47 C39 117.9(6) . . ?
C46 C47 C48 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
C55 C53 H53 107.0 . . ?
C52 C53 H53 107.0 . . ?
C52 C53 C55 112.9(4) . . ?
C54 C53 H53 107.0 . . ?
C54 C53 C55 111.5(5) . . ?
C54 C53 C52 111.2(4) . . ?
C10 C11 H11 108.0 . . ?
C10 C11 C12 110.4(4) . . ?
C10 C11 C13 112.4(5) . . ?
C12 C11 H11 108.0 . . ?
C12 C11 C13 109.8(4) . . ?
C13 C11 H11 108.0 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C14 H14 119.9 . . ?
C15 C14 C10 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C39 C40 C41 122.1(4) . . ?
C39 C40 C44 117.4(6) . . ?
C44 C40 C41 120.5(6) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C59 C60 122.0(4) . . ?
C51 C59 C58 119.0(5) . . ?
C58 C59 C60 119.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C51 C52 C53 122.3(4) . . ?
C56 C52 C51 118.4(5) . . ?
C56 C52 C53 119.3(5) . . ?
C73A C74A Co2 68.4(4) . . ?
C73A C74A C79A 129.3(7) . . ?
C75A C74A Co2 71.4(3) . . ?
C75A C74A C73A 105.0(6) . . ?
C75A C74A C79A 125.5(6) . . ?
C79A C74A Co2 128.2(4) . . ?
C40 C41 H41 107.4 . . ?
C40 C41 C43 114.0(5) . . ?
C40 C41 C42 110.1(5) . . ?
C43 C41 H41 107.4 . . ?
C42 C41 H41 107.4 . . ?
C42 C41 C43 110.2(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C52 C56 H56 119.8 . . ?
C57 C56 C52 120.4(5) . . ?
C57 C56 H56 119.8 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C74A C73A Co2 71.4(4) . . ?
C78A C73A Co2 128.8(5) . . ?
C78A C73A C74A 124.3(8) . . ?
C78A C73A C77A 130.4(7) . . ?
C77A C73A Co2 69.4(4) . . ?
C77A C73A C74A 105.0(7) . . ?
C75A C76A Co2 72.5(4) . . ?
C75A C76A C81A 124.5(7) . . ?
C81A C76A Co2 131.5(5) . . ?
C77A C76A Co2 69.2(4) . . ?
C77A C76A C75A 106.0(7) . . ?
C77A C76A C81A 128.6(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.5(5) . . ?
C58 C57 H57 119.3 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C47 C46 H46 119.4 . . ?
C45 C46 C47 121.3(7) . . ?
C45 C46 H46 119.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C74A C75A Co2 69.6(3) . . ?
C74A C75A C80A 124.5(6) . . ?
C76A C75A Co2 69.9(4) . . ?
C76A C75A C74A 111.6(6) . . ?
C76A C75A C80A 123.9(7) . . ?
C80A C75A Co2 126.7(4) . . ?
C47 C48 C50 112.4(4) . . ?
C47 C48 H48 107.3 . . ?
C47 C48 C49 114.3(6) . . ?
C50 C48 H48 107.3 . . ?
C50 C48 C49 107.8(5) . . ?
C49 C48 H48 107.3 . . ?
C59 C58 H58 120.1 . . ?
C57 C58 C59 119.9(6) . . ?
C57 C58 H58 120.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44 118.9 . . ?
C45 C44 C40 122.2(7) . . ?
C45 C44 H44 118.9 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.9(7) . . ?
C44 C45 H45 120.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C61B H61A 109.5 . . ?
C60 C61B H61B 109.5 . . ?
C60 C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
C60 C62B H62A 109.5 . . ?
C60 C62B H62B 109.5 . . ?
C60 C62B H62C 109.5 . . ?
H62A C62B H62B 109.5 . . ?
H62A C62B H62C 109.5 . . ?
H62B C62B H62C 109.5 . . ?
C75A C80A H80A 109.5 . . ?
C75A C80A H80B 109.5 . . ?
C75A C80A H80C 109.5 . . ?
H80A C80A H80B 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C74A C79A H79A 109.5 . . ?
C74A C79A H79B 109.5 . . ?
C74A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C76A C81A H81A 109.5 . . ?
C76A C81A H81B 109.5 . . ?
C76A C81A H81C 109.5 . . ?
H81A C81A H81B 109.5 . . ?
H81A C81A H81C 109.5 . . ?
H81B C81A H81C 109.5 . . ?
C73A C78A H78A 109.5 . . ?
C73A C78A H78B 109.5 . . ?
C73A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C60 C62A H62D 109.5 . . ?
C60 C62A H62E 109.5 . . ?
C60 C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C60 C61A H61D 109.5 . . ?
C60 C61A H61E 109.5 . . ?
C60 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C73A C77A Co2 70.5(4) . . ?
C73A C77A C82A 122.6(7) . . ?
C76A C77A Co2 72.9(4) . . ?
C76A C77A C73A 112.3(6) . . ?
C76A C77A C82A 125.1(7) . . ?
C82A C77A Co2 124.1(5) . . ?
C77A C82A H82A 109.5 . . ?
C77A C82A H82B 109.5 . . ?
C77A C82A H82C 109.5 . . ?
H82A C82A H82B 109.5 . . ?
H82A C82A H82C 109.5 . . ?
H82B C82A H82C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C76B C75B Co2 78.0(3) . . ?
C76B C75B C80B 126.0 . . ?
C74B C75B Co2 65.3(4) . . ?
C74B C75B C76B 108.0 . . ?
C74B C75B C80B 126.0 . . ?
C80B C75B Co2 122.2(4) . . ?
C75B C76B Co2 64.9(4) . . ?
C75B C76B C77B 108.0 . . ?
C75B C76B C81B 126.0 . . ?
C77B C76B Co2 71.6(4) . . ?
C77B C76B C81B 126.0 . . ?
C81B C76B Co2 128.9(4) . . ?
C76B C77B Co2 72.4(4) . . ?
C76B C77B C73B 108.0 . . ?
C76B C77B C82B 126.0 . . ?
C73B C77B Co2 64.5(4) . . ?
C73B C77B C82B 126.0 . . ?
C82B C77B Co2 128.5(4) . . ?
C77B C73B Co2 78.1(4) . . ?
C77B C73B C74B 108.0 . . ?
C77B C73B C78B 126.0 . . ?
C74B C73B Co2 65.9(4) . . ?
C74B C73B C78B 126.0 . . ?
C78B C73B Co2 121.5(4) . . ?
C75B C74B Co2 74.7(4) . . ?
C75B C74B C73B 108.0 . . ?
C75B C74B C79B 126.0 . . ?
C73B C74B Co2 74.0(4) . . ?
C73B C74B C79B 126.0 . . ?
C79B C74B Co2 117.4(3) . . ?
C75B C80B H80D 109.5 . . ?
C75B C80B H80E 109.5 . . ?
C75B C80B H80F 109.5 . . ?
H80D C80B H80E 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C76B C81B H81D 109.5 . . ?
C76B C81B H81E 109.5 . . ?
C76B C81B H81F 109.5 . . ?
H81D C81B H81E 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
C77B C82B H82D 109.5 . . ?
C77B C82B H82E 109.5 . . ?
C77B C82B H82F 109.5 . . ?
H82D C82B H82E 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
C73B C78B H78D 109.5 . . ?
C73B C78B H78E 109.5 . . ?
C73B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C74B C79B H79D 109.5 . . ?
C74B C79B H79E 109.5 . . ?
C74B C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C63 C67 C66 -59.2(3) . . . . ?
Co1 C63 C67 C72 118.4(4) . . . . ?
Co1 C63 C64 C65 59.1(3) . . . . ?
Co1 C63 C64 C69 -117.7(5) . . . . ?
Co1 C67 C66 C65 -61.4(3) . . . . ?
Co1 C67 C66 C71 123.6(5) . . . . ?
Co1 C64 C65 C66 60.8(3) . . . . ?
Co1 C64 C65 C70 -124.1(5) . . . . ?
Co1 C66 C65 C64 -62.0(3) . . . . ?
Co1 C66 C65 C70 122.8(4) . . . . ?
Co2 C74A C73A C78A 124.8(7) . . . . ?
Co2 C74A C73A C77A -61.7(4) . . . . ?
Co2 C74A C75A C76A 57.1(4) . . . . ?
Co2 C74A C75A C80A -121.2(6) . . . . ?
Co2 C73A C77A C76A -61.2(5) . . . . ?
Co2 C73A C77A C82A 118.6(6) . . . . ?
Co2 C76A C75A C74A -57.0(4) . . . . ?
Co2 C76A C75A C80A 121.3(6) . . . . ?
Co2 C76A C77A C73A 59.8(5) . . . . ?
Co2 C76A C77A C82A -120.0(6) . . . . ?
Co2 C75B C76B C77B 58.8(4) . . . . ?
Co2 C75B C76B C81B -121.2(4) . . . . ?
Co2 C75B C74B C73B -67.0(4) . . . . ?
Co2 C75B C74B C79B 113.0(4) . . . . ?
Co2 C76B C77B C73B 54.7(4) . . . . ?
Co2 C76B C77B C82B -125.3(4) . . . . ?
Co2 C77B C73B C74B 59.5(4) . . . . ?
Co2 C77B C73B C78B -120.5(4) . . . . ?
Co2 C73B C74B C75B 67.5(4) . . . . ?
Co2 C73B C74B C79B -112.5(4) . . . . ?
N2 C33 C34 C35 -178.4(4) . . . . ?
N2 C33 C34 C39 5.2(7) . . . . ?
C63 C67 C66 Co1 58.6(3) . . . . ?
C63 C67 C66 C65 -2.8(5) . . . . ?
C63 C67 C66 C71 -177.8(4) . . . . ?
C63 C64 C65 Co1 -58.3(3) . . . . ?
C63 C64 C65 C66 2.5(5) . . . . ?
C63 C64 C65 C70 177.6(4) . . . . ?
C67 C63 C64 Co1 -63.4(3) . . . . ?
C67 C63 C64 C65 -4.3(5) . . . . ?
C67 C63 C64 C69 178.9(4) . . . . ?
C67 C66 C65 Co1 62.2(3) . . . . ?
C67 C66 C65 C64 0.2(5) . . . . ?
C67 C66 C65 C70 -175.0(4) . . . . ?
C8 C21 C22 C23 7.8(6) . . . . ?
C8 C21 C22 C26 -170.4(4) . . . . ?
C4 C9 C17 C18 -9.4(6) . . . . ?
C4 C9 C17 C16 171.3(4) . . . . ?
C4 C9 C10 C11 4.0(6) . . . . ?
C4 C9 C10 C14 -170.1(4) . . . . ?
C9 C4 C3 N1 4.3(7) . . . . ?
C9 C4 C3 C8 -174.6(4) . . . . ?
C9 C4 C5 C6 175.4(4) . . . . ?
C9 C17 C18 C19 -76.7(6) . . . . ?
C9 C17 C18 C20 156.3(5) . . . . ?
C9 C17 C16 C15 -2.3(7) . . . . ?
C9 C10 C11 C12 -98.9(5) . . . . ?
C9 C10 C11 C13 138.2(5) . . . . ?
C9 C10 C14 C15 0.0(7) . . . . ?
C29 C21 C22 C23 179.5(4) . . . . ?
C29 C21 C22 C26 1.4(6) . . . . ?
C29 C28 C27 C26 1.5(7) . . . . ?
C3 C8 C7 C6 -0.4(7) . . . . ?
C3 C8 C21 C29 114.9(5) . . . . ?
C3 C8 C21 C22 -73.1(6) . . . . ?
C3 C4 C9 C17 109.0(5) . . . . ?
C3 C4 C9 C10 -80.1(6) . . . . ?
C3 C4 C5 C6 -2.8(7) . . . . ?
C35 C36 C37 C38 1.9(8) . . . . ?
C35 C34 C39 C47 -70.1(6) . . . . ?
C35 C34 C39 C40 104.2(5) . . . . ?
C38 C33 C34 C35 3.1(7) . . . . ?
C38 C33 C34 C39 -173.3(5) . . . . ?
C38 C51 C59 C60 -6.1(7) . . . . ?
C38 C51 C59 C58 175.0(5) . . . . ?
C38 C51 C52 C53 3.3(7) . . . . ?
C38 C51 C52 C56 -174.4(5) . . . . ?
C17 C9 C10 C11 174.9(4) . . . . ?
C17 C9 C10 C14 0.7(7) . . . . ?
C17 C16 C15 C14 3.1(8) . . . . ?
C7 C8 C3 N1 179.3(4) . . . . ?
C7 C8 C3 C4 -1.8(7) . . . . ?
C7 C8 C21 C29 -62.9(5) . . . . ?
C7 C8 C21 C22 109.1(5) . . . . ?
C7 C6 C5 C4 0.6(7) . . . . ?
C36 C35 C34 C33 -2.3(7) . . . . ?
C36 C35 C34 C39 174.4(5) . . . . ?
C21 C8 C3 N1 1.6(7) . . . . ?
C21 C8 C3 C4 -179.6(4) . . . . ?
C21 C8 C7 C6 177.5(4) . . . . ?
C21 C29 C30 C32 116.7(5) . . . . ?
C21 C29 C30 C31 -120.5(5) . . . . ?
C21 C29 C28 C27 -1.2(7) . . . . ?
C5 C4 C9 C17 -69.0(6) . . . . ?
C5 C4 C9 C10 101.9(5) . . . . ?
C5 C4 C3 N1 -177.8(4) . . . . ?
C5 C4 C3 C8 3.4(7) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C30 C29 C21 C8 -9.7(6) . . . . ?
C30 C29 C21 C22 178.4(4) . . . . ?
C30 C29 C28 C27 -179.9(4) . . . . ?
C33 C38 C37 C36 -1.1(7) . . . . ?
C33 C38 C51 C59 113.7(6) . . . . ?
C33 C38 C51 C52 -72.3(7) . . . . ?
C33 C34 C39 C47 106.3(6) . . . . ?
C33 C34 C39 C40 -79.4(6) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C34 C39 C47 C46 173.6(5) . . . . ?
C34 C39 C47 C48 -6.6(7) . . . . ?
C34 C39 C40 C41 2.0(7) . . . . ?
C34 C39 C40 C44 -174.7(5) . . . . ?
C64 C63 C67 Co1 63.6(3) . . . . ?
C64 C63 C67 C66 4.4(5) . . . . ?
C64 C63 C67 C72 -178.0(4) . . . . ?
C39 C47 C46 C45 1.2(9) . . . . ?
C39 C47 C48 C50 -78.5(6) . . . . ?
C39 C47 C48 C49 158.1(5) . . . . ?
C39 C40 C41 C43 151.8(5) . . . . ?
C39 C40 C41 C42 -83.8(6) . . . . ?
C39 C40 C44 C45 1.1(9) . . . . ?
C22 C26 C27 C28 -0.3(7) . . . . ?
C37 C38 C33 N2 -180.0(4) . . . . ?
C37 C38 C33 C34 -1.5(7) . . . . ?
C37 C38 C51 C59 -63.7(7) . . . . ?
C37 C38 C51 C52 110.3(6) . . . . ?
C10 C9 C17 C18 179.7(4) . . . . ?
C10 C9 C17 C16 0.4(7) . . . . ?
C28 C29 C21 C8 171.7(4) . . . . ?
C28 C29 C21 C22 -0.2(6) . . . . ?
C28 C29 C30 C32 -64.7(5) . . . . ?
C28 C29 C30 C31 58.1(6) . . . . ?
C27 C26 C22 C21 -1.1(7) . . . . ?
C27 C26 C22 C23 -179.3(4) . . . . ?
C51 C38 C33 N2 2.6(7) . . . . ?
C51 C38 C33 C34 -178.9(5) . . . . ?
C51 C38 C37 C36 176.5(5) . . . . ?
C51 C59 C58 C57 -1.7(9) . . . . ?
C51 C52 C56 C57 0.5(9) . . . . ?
C68 C63 C67 Co1 -127.2(4) . . . . ?
C68 C63 C67 C66 173.6(4) . . . . ?
C68 C63 C67 C72 -8.8(7) . . . . ?
C68 C63 C64 Co1 127.7(5) . . . . ?
C68 C63 C64 C65 -173.1(4) . . . . ?
C68 C63 C64 C69 10.0(7) . . . . ?
C18 C17 C16 C15 178.4(4) . . . . ?
C60 C59 C58 C57 179.4(5) . . . . ?
C47 C39 C40 C41 176.3(5) . . . . ?
C47 C39 C40 C44 -0.5(7) . . . . ?
C47 C46 C45 C44 -0.7(10) . . . . ?
C16 C17 C18 C19 102.6(5) . . . . ?
C16 C17 C18 C20 -24.4(7) . . . . ?
C16 C15 C14 C10 -1.9(8) . . . . ?
C53 C52 C56 C57 -177.3(6) . . . . ?
C11 C10 C14 C15 -174.3(5) . . . . ?
C71 C66 C65 Co1 -122.7(4) . . . . ?
C71 C66 C65 C64 175.3(4) . . . . ?
C71 C66 C65 C70 0.1(7) . . . . ?
C72 C67 C66 Co1 -119.0(4) . . . . ?
C72 C67 C66 C65 179.6(4) . . . . ?
C72 C67 C66 C71 4.7(7) . . . . ?
C14 C10 C11 C12 75.3(6) . . . . ?
C14 C10 C11 C13 -47.6(6) . . . . ?
C40 C39 C47 C46 -0.6(7) . . . . ?
C40 C39 C47 C48 179.1(5) . . . . ?
C40 C44 C45 C46 -0.5(10) . . . . ?
C55 C53 C52 C51 137.1(5) . . . . ?
C55 C53 C52 C56 -45.2(7) . . . . ?
C59 C51 C52 C53 177.2(5) . . . . ?
C59 C51 C52 C56 -0.5(8) . . . . ?
C52 C51 C59 C60 180.0(5) . . . . ?
C52 C51 C59 C58 1.1(8) . . . . ?
C52 C56 C57 C58 -1.1(10) . . . . ?
C74A C73A C77A Co2 63.0(4) . . . . ?
C74A C73A C77A C76A 1.8(7) . . . . ?
C74A C73A C77A C82A -178.4(6) . . . . ?
C41 C40 C44 C45 -175.7(6) . . . . ?
C56 C57 C58 C59 1.7(10) . . . . ?
C25 C23 C22 C21 -102.4(5) . . . . ?
C25 C23 C22 C26 75.8(5) . . . . ?
C73A C74A C75A Co2 -60.5(4) . . . . ?
C73A C74A C75A C76A -3.4(6) . . . . ?
C73A C74A C75A C80A 178.3(6) . . . . ?
C69 C64 C65 Co1 118.6(5) . . . . ?
C69 C64 C65 C66 179.4(4) . . . . ?
C69 C64 C65 C70 -5.6(8) . . . . ?
C46 C47 C48 C50 101.2(6) . . . . ?
C46 C47 C48 C49 -22.2(7) . . . . ?
C24 C23 C22 C21 132.3(5) . . . . ?
C24 C23 C22 C26 -49.6(6) . . . . ?
C75A C74A C73A Co2 62.6(4) . . . . ?
C75A C74A C73A C78A -172.6(7) . . . . ?
C75A C74A C73A C77A 0.9(6) . . . . ?
C75A C76A C77A Co2 -63.7(4) . . . . ?
C75A C76A C77A C73A -3.9(7) . . . . ?
C75A C76A C77A C82A 176.4(6) . . . . ?
C48 C47 C46 C45 -178.5(6) . . . . ?
C44 C40 C41 C43 -31.5(7) . . . . ?
C44 C40 C41 C42 92.9(6) . . . . ?
C54 C53 C52 C51 -96.8(6) . . . . ?
C54 C53 C52 C56 80.9(6) . . . . ?
C61B C60 C59 C51 153.3(6) . . . . ?
C61B C60 C59 C58 -27.8(7) . . . . ?
C62B C60 C59 C51 -81.1(7) . . . . ?
C62B C60 C59 C58 97.7(7) . . . . ?
C79A C74A C73A Co2 -122.4(6) . . . . ?
C79A C74A C73A C78A 2.4(10) . . . . ?
C79A C74A C73A C77A 176.0(6) . . . . ?
C79A C74A C75A Co2 124.2(6) . . . . ?
C79A C74A C75A C76A -178.7(6) . . . . ?
C79A C74A C75A C80A 3.0(9) . . . . ?
C81A C76A C75A Co2 -128.7(7) . . . . ?
C81A C76A C75A C74A 174.3(6) . . . . ?
C81A C76A C75A C80A -7.4(10) . . . . ?
C81A C76A C77A Co2 127.1(7) . . . . ?
C81A C76A C77A C73A -173.1(6) . . . . ?
C81A C76A C77A C82A 7.1(11) . . . . ?
C78A C73A C77A Co2 -124.0(8) . . . . ?
C78A C73A C77A C76A 174.8(7) . . . . ?
C78A C73A C77A C82A -5.4(11) . . . . ?
C62A C60 C59 C51 -130.9(15) . . . . ?
C62A C60 C59 C58 47.9(16) . . . . ?
C61A C60 C59 C51 109.1(13) . . . . ?
C61A C60 C59 C58 -72.0(13) . . . . ?
C77A C76A C75A Co2 61.5(4) . . . . ?
C77A C76A C75A C74A 4.5(7) . . . . ?
C77A C76A C75A C80A -177.2(6) . . . . ?
C75B C76B C77B Co2 -54.7(4) . . . . ?
C75B C76B C77B C73B 0.0 . . . . ?
C75B C76B C77B C82B 180.0 . . . . ?
C76B C75B C74B Co2 67.0(4) . . . . ?
C76B C75B C74B C73B 0.0 . . . . ?
C76B C75B C74B C79B 180.0 . . . . ?
C76B C77B C73B Co2 -59.5(4) . . . . ?
C76B C77B C73B C74B 0.0 . . . . ?
C76B C77B C73B C78B 180.0 . . . . ?
C77B C73B C74B Co2 -67.5(4) . . . . ?
C77B C73B C74B C75B 0.0 . . . . ?
C77B C73B C74B C79B 180.0 . . . . ?
C74B C75B C76B Co2 -58.8(4) . . . . ?
C74B C75B C76B C77B 0.0 . . . . ?
C74B C75B C76B C81B 180.0 . . . . ?
C80B C75B C76B Co2 121.2(4) . . . . ?
C80B C75B C76B C77B 180.0 . . . . ?
C80B C75B C76B C81B 0.0 . . . . ?
C80B C75B C74B Co2 -113.0(4) . . . . ?
C80B C75B C74B C73B 180.0 . . . . ?
C80B C75B C74B C79B 0.0 . . . . ?
C81B C76B C77B Co2 125.3(4) . . . . ?
C81B C76B C77B C73B 180.0 . . . . ?
C81B C76B C77B C82B 0.0 . . . . ?
C82B C77B C73B Co2 120.5(4) . . . . ?
C82B C77B C73B C74B 180.0 . . . . ?
C82B C77B C73B C78B 0.0 . . . . ?
C78B C73B C74B Co2 112.5(4) . . . . ?
C78B C73B C74B C75B 180.0 . . . . ?
C78B C73B C74B C79B 0.0 . . . . ?

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

# start Validation Reply Form
_vrf_PLAT220_jfig1331            
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        7.1 Ratio 
RESPONSE: Severely disordered Cp*
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jfig1333
_database_code_depnum_ccdc_archive 'CCDC 1482918'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 Co I2 N'
_chemical_formula_sum            'C36 H42 Co I2 N'
_chemical_formula_weight         801.43
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2236(3)
_cell_length_b                   18.3864(4)
_cell_length_c                   17.5003(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.6110(10)
_cell_angle_gamma                90
_cell_volume                     3422.54(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0995 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.7660.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.378
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6039
_reflns_number_total             6278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0131P)²+2.6089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C17(H17), C29(H29), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C32(H32), C26(H26), C33(H33), C5(H5), C27(H27), C36(H36),
 C25(H25), C34(H34), C15(H15), C35(H35), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C19(H19A,H19B,
 H19C), C30(H30A,H30B,H30C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.67246(2) 0.57319(2) 0.40524(2) 0.01731(4) Uani 1 1 d . . . . .
I2 I 0.48676(2) 0.59184(2) 0.18388(2) 0.01705(4) Uani 1 1 d . . . . .
Co1 Co 0.45668(2) 0.53284(2) 0.31014(2) 0.01120(6) Uani 1 1 d . . . . .
N1 N 0.56661(13) 0.39188(8) 0.28149(9) 0.0114(3) Uani 1 1 d . . . . .
C2 C 0.60266(16) 0.32199(10) 0.26648(10) 0.0108(4) Uani 1 1 d . . . . .
C3 C 0.51152(16) 0.26697(10) 0.24891(10) 0.0120(4) Uani 1 1 d . . . . .
C7 C 0.72715(16) 0.31028(10) 0.26842(10) 0.0123(4) Uani 1 1 d . . . . .
C6 C 0.76008(17) 0.23983(11) 0.25507(11) 0.0160(4) Uani 1 1 d . . . . .
H6 H 0.8439 0.2299 0.2567 0.019 Uiso 1 1 calc R . . . .
C1 C 0.52772(16) 0.44788(10) 0.29269(10) 0.0126(4) Uani 1 1 d . . . . .
C4 C 0.54961(17) 0.19755(10) 0.23542(11) 0.0155(4) Uani 1 1 d . . . . .
H4 H 0.4902 0.1590 0.2233 0.019 Uiso 1 1 calc R . . . .
C16 C 0.90315(16) 0.38628(10) 0.35834(11) 0.0143(4) Uani 1 1 d . . . . .
C32 C 0.29947(17) 0.47711(11) 0.31571(12) 0.0192(4) Uani 1 1 d . . . . .
H32 H 0.2831 0.4268 0.3049 0.023 Uiso 1 1 calc R . . . .
C26 C 0.12795(17) 0.30805(11) 0.23169(12) 0.0189(4) Uani 1 1 d . . . . .
H26 H 0.0427 0.3168 0.2276 0.023 Uiso 1 1 calc R . . . .
C8 C 0.81876(16) 0.37226(10) 0.28109(11) 0.0132(4) Uani 1 1 d . . . . .
C33 C 0.36325(18) 0.50793(12) 0.39179(12) 0.0213(4) Uani 1 1 d . . . . .
H33 H 0.3993 0.4822 0.4408 0.026 Uiso 1 1 calc R . . . .
C23 C 0.42690(17) 0.24102(10) 0.38941(11) 0.0144(4) Uani 1 1 d . . . . .
H23 H 0.5147 0.2475 0.3881 0.017 Uiso 1 1 calc R . . . .
C5 C 0.67312(18) 0.18358(11) 0.23937(11) 0.0176(4) Uani 1 1 d . . . . .
H5 H 0.6980 0.1356 0.2313 0.021 Uiso 1 1 calc R . . . .
C27 C 0.16882(17) 0.32141(11) 0.16643(11) 0.0179(4) Uani 1 1 d . . . . .
H27 H 0.1111 0.3398 0.1180 0.022 Uiso 1 1 calc R . . . .
C28 C 0.29335(17) 0.30846(10) 0.17021(11) 0.0150(4) Uani 1 1 d . . . . .
C36 C 0.26439(17) 0.53361(11) 0.25858(12) 0.0189(4) Uani 1 1 d . . . . .
H36 H 0.2223 0.5281 0.2024 0.023 Uiso 1 1 calc R . . . .
C21 C 0.33767(16) 0.26949(10) 0.31040(11) 0.0133(4) Uani 1 1 d . . . . .
C17 C 0.90318(17) 0.34150(11) 0.43137(11) 0.0166(4) Uani 1 1 d . . . . .
H17 H 0.8230 0.3131 0.4164 0.020 Uiso 1 1 calc R . . . .
C25 C 0.21140(17) 0.28184(10) 0.30312(11) 0.0167(4) Uani 1 1 d . . . . .
H25 H 0.1826 0.2722 0.3476 0.020 Uiso 1 1 calc R . . . .
C20 C 0.37780(16) 0.28252(10) 0.24351(11) 0.0131(4) Uani 1 1 d . . . . .
C34 C 0.36347(19) 0.58478(11) 0.38139(13) 0.0217(4) Uani 1 1 d . . . . .
H34 H 0.3986 0.6194 0.4228 0.026 Uiso 1 1 calc R . . . .
C9 C 0.81861(17) 0.41515(10) 0.21432(12) 0.0170(4) Uani 1 1 d . . . . .
C15 C 0.98941(18) 0.44314(11) 0.36752(12) 0.0206(4) Uani 1 1 d . . . . .
H15 H 1.0488 0.4526 0.4190 0.025 Uiso 1 1 calc R . . . .
C22 C 0.40588(19) 0.15949(11) 0.39876(12) 0.0207(4) Uani 1 1 d . . . . .
H22A H 0.3180 0.1511 0.3951 0.031 Uiso 1 1 calc GR . . . .
H22B H 0.4611 0.1428 0.4513 0.031 Uiso 1 1 calc GR . . . .
H22C H 0.4251 0.1325 0.3558 0.031 Uiso 1 1 calc GR . . . .
C29 C 0.33463(17) 0.32275(11) 0.09673(11) 0.0189(4) Uani 1 1 d . . . . .
H29 H 0.4196 0.3004 0.1071 0.023 Uiso 1 1 calc R . . . .
C35 C 0.30354(18) 0.60081(11) 0.30029(12) 0.0195(4) Uani 1 1 d . . . . .
H35 H 0.2909 0.6480 0.2769 0.023 Uiso 1 1 calc R . . . .
C18 C 1.01216(19) 0.28706(11) 0.45421(12) 0.0238(4) Uani 1 1 d . . . . .
H18A H 1.0034 0.2536 0.4091 0.036 Uiso 1 1 calc GR . . . .
H18B H 1.0108 0.2594 0.5018 0.036 Uiso 1 1 calc GR . . . .
H18C H 1.0920 0.3133 0.4664 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.41477(19) 0.28378(12) 0.46167(11) 0.0227(4) Uani 1 1 d . . . . .
H24A H 0.4258 0.3358 0.4536 0.034 Uiso 1 1 calc GR . . . .
H24B H 0.4794 0.2675 0.5109 0.034 Uiso 1 1 calc GR . . . .
H24C H 0.3313 0.2755 0.4667 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.98887(18) 0.48550(11) 0.30254(13) 0.0230(4) Uani 1 1 d . . . . .
H14 H 1.0471 0.5244 0.3097 0.028 Uiso 1 1 calc R . . . .
C10 C 0.72996(19) 0.39822(12) 0.12983(12) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.6517 0.3765 0.1359 0.027 Uiso 1 1 calc R . . . .
C19 C 0.9076(2) 0.38908(13) 0.50420(12) 0.0267(5) Uani 1 1 d . . . . .
H19A H 0.9875 0.4156 0.5221 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.9003 0.3582 0.5482 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.8378 0.4239 0.4889 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.90441(18) 0.47194(11) 0.22696(13) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.9050 0.5020 0.1829 0.026 Uiso 1 1 calc R . . . .
C30 C 0.2463(2) 0.28832(13) 0.02028(13) 0.0275(5) Uani 1 1 d . . . . .
H30A H 0.2395 0.2360 0.0289 0.041 Uiso 1 1 calc GR . . . .
H30B H 0.2796 0.2961 -0.0245 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.1630 0.3108 0.0073 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.7881(2) 0.34159(13) 0.08779(12) 0.0283(5) Uani 1 1 d . . . . .
H11A H 0.8666 0.3608 0.0825 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.7292 0.3311 0.0341 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.8056 0.2968 0.1199 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.3462(3) 0.40358(13) 0.08275(13) 0.0363(6) Uani 1 1 d . . . . .
H31A H 0.2635 0.4266 0.0708 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.3779 0.4107 0.0372 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.4047 0.4256 0.1313 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.6915(2) 0.46518(14) 0.07616(13) 0.0330(5) Uani 1 1 d . . . . .
H12A H 0.6613 0.5030 0.1049 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.6244 0.4521 0.0266 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.7642 0.4835 0.0625 0.050 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Co1 2.5716(3) . ?
I2 Co1 2.5786(3) . ?
Co1 C1 1.8232(19) . ?
Co1 C32 2.0694(19) . ?
Co1 C33 2.0755(19) . ?
Co1 C36 2.0566(18) . ?
Co1 C34 2.096(2) . ?
Co1 C35 2.0874(19) . ?
N1 C2 1.397(2) . ?
N1 C1 1.159(2) . ?
C2 C3 1.401(2) . ?
C2 C7 1.403(2) . ?
C3 C4 1.390(3) . ?
C3 C20 1.501(2) . ?
C7 C6 1.387(3) . ?
C7 C8 1.503(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C16 C8 1.405(3) . ?
C16 C17 1.520(3) . ?
C16 C15 1.399(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.413(3) . ?
C32 C36 1.408(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C26 C25 1.387(3) . ?
C8 C9 1.409(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.425(3) . ?
C23 H23 1.0000 . ?
C23 C21 1.518(2) . ?
C23 C22 1.534(3) . ?
C23 C24 1.532(3) . ?
C5 H5 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.398(3) . ?
C28 C20 1.412(3) . ?
C28 C29 1.522(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.431(3) . ?
C21 C25 1.400(3) . ?
C21 C20 1.403(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.532(3) . ?
C17 C19 1.534(3) . ?
C25 H25 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C9 C10 1.528(3) . ?
C9 C13 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.525(3) . ?
C29 C31 1.518(3) . ?
C35 H35 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.382(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.535(3) . ?
C10 C12 1.525(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 H13 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Co1 I2 94.554(9) . . ?
C1 Co1 I1 89.07(5) . . ?
C1 Co1 I2 91.90(6) . . ?
C1 Co1 C32 90.50(8) . . ?
C1 Co1 C33 105.69(8) . . ?
C1 Co1 C36 112.72(8) . . ?
C1 Co1 C34 144.88(8) . . ?
C1 Co1 C35 153.09(8) . . ?
C32 Co1 I1 138.89(6) . . ?
C32 Co1 I2 126.54(6) . . ?
C32 Co1 C33 39.88(8) . . ?
C32 Co1 C34 66.59(8) . . ?
C32 Co1 C35 66.94(8) . . ?
C33 Co1 I1 101.33(6) . . ?
C33 Co1 I2 156.33(6) . . ?
C33 Co1 C34 39.94(8) . . ?
C33 Co1 C35 66.75(8) . . ?
C36 Co1 I1 157.17(6) . . ?
C36 Co1 I2 91.56(6) . . ?
C36 Co1 C32 39.91(8) . . ?
C36 Co1 C33 67.27(8) . . ?
C36 Co1 C34 66.72(8) . . ?
C36 Co1 C35 40.40(8) . . ?
C34 Co1 I1 91.68(6) . . ?
C34 Co1 I2 123.00(6) . . ?
C35 Co1 I1 117.47(6) . . ?
C35 Co1 I2 90.39(6) . . ?
C35 Co1 C34 38.94(8) . . ?
C1 N1 C2 174.93(17) . . ?
N1 C2 C3 118.05(15) . . ?
N1 C2 C7 118.84(16) . . ?
C3 C2 C7 123.09(16) . . ?
C2 C3 C20 121.44(16) . . ?
C4 C3 C2 117.23(16) . . ?
C4 C3 C20 121.32(16) . . ?
C2 C7 C8 121.08(16) . . ?
C6 C7 C2 117.12(16) . . ?
C6 C7 C8 121.75(16) . . ?
C7 C6 H6 119.3 . . ?
C7 C6 C5 121.39(17) . . ?
C5 C6 H6 119.3 . . ?
N1 C1 Co1 176.09(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.15(17) . . ?
C5 C4 H4 119.4 . . ?
C8 C16 C17 121.92(16) . . ?
C15 C16 C8 118.49(17) . . ?
C15 C16 C17 119.59(16) . . ?
Co1 C32 H32 125.9 . . ?
C33 C32 Co1 70.29(11) . . ?
C33 C32 H32 125.8 . . ?
C36 C32 Co1 69.56(11) . . ?
C36 C32 H32 125.8 . . ?
C36 C32 C33 108.42(18) . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 119.98(17) . . ?
C25 C26 H26 120.0 . . ?
C16 C8 C7 120.02(16) . . ?
C16 C8 C9 121.15(17) . . ?
C9 C8 C7 118.83(16) . . ?
Co1 C33 H33 124.6 . . ?
C32 C33 Co1 69.83(11) . . ?
C32 C33 H33 126.3 . . ?
C32 C33 C34 107.35(18) . . ?
C34 C33 Co1 70.81(11) . . ?
C34 C33 H33 126.3 . . ?
C21 C23 H23 107.8 . . ?
C21 C23 C22 110.78(15) . . ?
C21 C23 C24 111.61(15) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C22 110.88(16) . . ?
C6 C5 C4 119.95(18) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.41(17) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C20 118.12(17) . . ?
C27 C28 C29 119.98(16) . . ?
C20 C28 C29 121.90(16) . . ?
Co1 C36 H36 124.0 . . ?
C32 C36 Co1 70.54(11) . . ?
C32 C36 H36 126.2 . . ?
C32 C36 C35 107.70(17) . . ?
C35 C36 Co1 70.96(11) . . ?
C35 C36 H36 126.2 . . ?
C25 C21 C23 119.53(16) . . ?
C25 C21 C20 118.79(16) . . ?
C20 C21 C23 121.66(16) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 111.05(15) . . ?
C16 C17 C19 112.39(17) . . ?
C18 C17 H17 107.7 . . ?
C18 C17 C19 110.15(16) . . ?
C19 C17 H17 107.7 . . ?
C26 C25 C21 120.72(18) . . ?
C26 C25 H25 119.6 . . ?
C21 C25 H25 119.6 . . ?
C28 C20 C3 119.29(16) . . ?
C21 C20 C3 119.73(16) . . ?
C21 C20 C28 120.96(16) . . ?
Co1 C34 H34 126.5 . . ?
C33 C34 Co1 69.25(11) . . ?
C33 C34 H34 125.7 . . ?
C35 C34 Co1 70.19(11) . . ?
C35 C34 C33 108.65(18) . . ?
C35 C34 H34 125.7 . . ?
C8 C9 C10 121.10(17) . . ?
C13 C9 C8 118.11(18) . . ?
C13 C9 C10 120.76(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.49(18) . . ?
C14 C15 H15 119.8 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C29 H29 107.8 . . ?
C28 C29 C30 112.42(16) . . ?
C30 C29 H29 107.8 . . ?
C31 C29 C28 111.70(17) . . ?
C31 C29 H29 107.8 . . ?
C31 C29 C30 109.27(17) . . ?
Co1 C35 H35 126.0 . . ?
C36 C35 Co1 68.64(10) . . ?
C36 C35 H35 126.1 . . ?
C34 C35 Co1 70.88(11) . . ?
C34 C35 C36 107.85(17) . . ?
C34 C35 H35 126.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.62(19) . . ?
C13 C14 H14 119.7 . . ?
C9 C10 H10 107.6 . . ?
C9 C10 C11 110.90(16) . . ?
C11 C10 H10 107.6 . . ?
C12 C10 C9 113.61(18) . . ?
C12 C10 H10 107.6 . . ?
C12 C10 C11 109.40(17) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C13 H13 119.4 . . ?
C14 C13 C9 121.12(19) . . ?
C14 C13 H13 119.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C32 C33 C34 61.21(13) . . . . ?
Co1 C32 C36 C35 -61.58(13) . . . . ?
Co1 C33 C34 C35 59.31(14) . . . . ?
Co1 C36 C35 C34 -60.30(14) . . . . ?
Co1 C34 C35 C36 58.89(13) . . . . ?
N1 C2 C3 C4 -178.99(15) . . . . ?
N1 C2 C3 C20 2.0(2) . . . . ?
N1 C2 C7 C6 178.54(15) . . . . ?
N1 C2 C7 C8 -3.9(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C20 C28 84.7(2) . . . . ?
C2 C3 C20 C21 -96.8(2) . . . . ?
C2 C7 C6 C5 0.9(3) . . . . ?
C2 C7 C8 C16 97.5(2) . . . . ?
C2 C7 C8 C9 -82.9(2) . . . . ?
C3 C2 C7 C6 -2.5(3) . . . . ?
C3 C2 C7 C8 175.10(16) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C7 C2 C3 C4 2.0(3) . . . . ?
C7 C2 C3 C20 -177.01(16) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C7 C8 C9 C10 -1.7(3) . . . . ?
C7 C8 C9 C13 -179.60(17) . . . . ?
C6 C7 C8 C16 -85.0(2) . . . . ?
C6 C7 C8 C9 94.5(2) . . . . ?
C4 C3 C20 C28 -94.2(2) . . . . ?
C4 C3 C20 C21 84.2(2) . . . . ?
C16 C8 C9 C10 177.84(17) . . . . ?
C16 C8 C9 C13 0.0(3) . . . . ?
C16 C15 C14 C13 -0.9(3) . . . . ?
C32 C33 C34 Co1 -60.58(13) . . . . ?
C32 C33 C34 C35 -1.3(2) . . . . ?
C32 C36 C35 Co1 61.31(13) . . . . ?
C32 C36 C35 C34 1.0(2) . . . . ?
C26 C27 C28 C20 -1.2(3) . . . . ?
C26 C27 C28 C29 179.10(18) . . . . ?
C8 C7 C6 C5 -176.69(17) . . . . ?
C8 C16 C17 C18 103.0(2) . . . . ?
C8 C16 C17 C19 -133.09(18) . . . . ?
C8 C16 C15 C14 1.8(3) . . . . ?
C8 C9 C10 C11 -86.1(2) . . . . ?
C8 C9 C10 C12 150.21(18) . . . . ?
C8 C9 C13 C14 0.9(3) . . . . ?
C33 C32 C36 Co1 59.77(13) . . . . ?
C33 C32 C36 C35 -1.8(2) . . . . ?
C33 C34 C35 Co1 -58.73(13) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C23 C21 C25 C26 179.80(17) . . . . ?
C23 C21 C20 C3 1.0(3) . . . . ?
C23 C21 C20 C28 179.48(16) . . . . ?
C27 C26 C25 C21 0.8(3) . . . . ?
C27 C28 C20 C3 179.00(16) . . . . ?
C27 C28 C20 C21 0.6(3) . . . . ?
C27 C28 C29 C30 -49.4(2) . . . . ?
C27 C28 C29 C31 73.9(2) . . . . ?
C36 C32 C33 Co1 -59.31(13) . . . . ?
C36 C32 C33 C34 1.9(2) . . . . ?
C17 C16 C8 C7 -1.6(3) . . . . ?
C17 C16 C8 C9 178.87(17) . . . . ?
C17 C16 C15 C14 -178.38(18) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C25 C21 C20 C3 -177.68(16) . . . . ?
C25 C21 C20 C28 0.8(3) . . . . ?
C20 C3 C4 C5 179.09(17) . . . . ?
C20 C28 C29 C30 130.98(19) . . . . ?
C20 C28 C29 C31 -105.8(2) . . . . ?
C20 C21 C25 C26 -1.4(3) . . . . ?
C15 C16 C8 C7 178.27(17) . . . . ?
C15 C16 C8 C9 -1.3(3) . . . . ?
C15 C16 C17 C18 -76.8(2) . . . . ?
C15 C16 C17 C19 47.1(2) . . . . ?
C15 C14 C13 C9 -0.4(3) . . . . ?
C22 C23 C21 C25 76.3(2) . . . . ?
C22 C23 C21 C20 -102.4(2) . . . . ?
C29 C28 C20 C3 -1.3(3) . . . . ?
C29 C28 C20 C21 -179.79(17) . . . . ?
C24 C23 C21 C25 -47.8(2) . . . . ?
C24 C23 C21 C20 133.53(18) . . . . ?
C10 C9 C13 C14 -176.97(18) . . . . ?
C13 C9 C10 C11 91.8(2) . . . . ?
C13 C9 C10 C12 -32.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jfig1033
_database_code_depnum_ccdc_archive 'CCDC 1482919'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_audit_creation_date             2016-05-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H61.56 Co N'
_chemical_formula_sum            'C55 H62 Co N'
_chemical_formula_weight         795.98
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.4977(15)
_cell_length_b                   10.7818(4)
_cell_length_c                   25.7877(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.826(3)
_cell_angle_gamma                90
_cell_volume                     10264.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.9102.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.029
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7970
_reflns_number_total             10126
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10126
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.055
_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)+(0.0455P)²+17.4722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1107
_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
2. Restrained distances
 C25B-C24
 1.54 with sigma of 0.02
 C25A-C24
 1.54 with sigma of 0.02
 C26B-C24
 1.54 with sigma of 0.02
 C26A-C24
 1.54 with sigma of 0.02
 C33B-C31
 1.54 with sigma of 0.02
 C33A-C31
 1.54 with sigma of 0.02
 C32B-C31
 1.54 with sigma of 0.02
 C31-C32A
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) = Uanis(C25B)
Uanis(C26B) = Uanis(C26A)
Uanis(C21B) = Uanis(C21A)
Uanis(C33B) = Uanis(C33A)
Uanis(C32A) = Uanis(C32B)
Uanis(C20A) = Uanis(C20B)
Uanis(C21A) = Uanis(C21B)
Uanis(C26A) = Uanis(C26B)
4. Rigid body (RIGU) restrains
 C22, C30, C29, C28, C27, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H24A)=Sof(C26B)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25B)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H24)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(C32B)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33B)=Sof(H33B)=Sof(H33C)=
 Sof(H33D)=1-FVAR(2)
 Sof(H31)=Sof(C33A)=Sof(H33A)=Sof(H33E)=Sof(H33F)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(H19A)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(3)
 Sof(H19)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20A)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C19(H19), C19(H19A), C24(H24), C24(H24A), C31(H31)
6.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C35(H35), C17(H17), C15(H15), C8(H8), C16(H16), C45(H45), C36(H36),
 C42(H42), C43(H43), C44(H44), C7(H7), C6(H6), C39(H39), C37(H37), C38(H38),
 C27(H27), C28(H28), C29(H29)
6.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C51(H51A,H51B,
 H51C), C53(H53A,H53B,H53C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C21A(H21A,H21B,H21C), C20A(H20A,H20B,H20C), C26A(H26A,H26B,H26C), C33A(H33A,
 H33E,H33F), C25A(H25A,H25B,H25C), C32A(H32A,H32B,H32C), C26B(H26D,H26E,H26F),
 C25B(H25D,H25E,H25F), C32B(H32D,H32E,H32F), C33B(H33B,H33C,H33D), C20B(H20D,
 H20E,H20F), C21B(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_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 0.30480(2) 0.63045(2) 0.39988(2) 0.01392(8) Uani 1 1 d . . . . .
N1 N 0.36895(5) 0.54538(16) 0.37608(7) 0.0187(4) Uani 1 1 d . . . . .
C48 C 0.28205(5) 0.79641(18) 0.35990(8) 0.0167(4) Uani 1 1 d . . . . .
C52 C 0.25589(5) 0.60169(18) 0.33202(8) 0.0168(4) Uani 1 1 d . . . . .
C54 C 0.24772(5) 0.64012(18) 0.37877(8) 0.0163(4) Uani 1 1 d . . . . .
C50 C 0.27782(5) 0.69694(18) 0.32101(8) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.34407(5) 0.57987(18) 0.38709(7) 0.0166(4) Uani 1 1 d . . . . .
C46 C 0.26377(5) 0.75981(18) 0.39587(8) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.31374(5) 0.52584(19) 0.46591(8) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.32648(5) 0.63292(19) 0.48199(8) 0.0182(4) Uani 1 1 d . . . . .
C9 C 0.40266(5) 0.48470(19) 0.31831(8) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.36901(5) 0.48626(19) 0.26751(8) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.40169(5) 0.51363(19) 0.37105(8) 0.0181(4) Uani 1 1 d . . . . .
C34 C 0.30605(6) 0.39938(19) 0.47729(8) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.43297(6) 0.5089(2) 0.41881(9) 0.0242(5) Uani 1 1 d . . . . .
C41 C 0.34937(6) 0.6814(2) 0.58234(8) 0.0236(5) Uani 1 1 d . . . . .
H41 H 0.3432 0.5996 0.5895 0.028 Uiso 1 1 calc R . . . .
C47 C 0.25950(6) 0.83242(19) 0.44263(8) 0.0204(4) Uani 1 1 d . . . . .
H47A H 0.2698 0.7853 0.4772 0.031 Uiso 1 1 calc GR . . . .
H47B H 0.2337 0.8476 0.4350 0.031 Uiso 1 1 calc GR . . . .
H47C H 0.2722 0.9118 0.4463 0.031 Uiso 1 1 calc GR . . . .
C35 C 0.28696(6) 0.3196(2) 0.43449(9) 0.0241(5) Uani 1 1 d . . . . .
H35 H 0.2787 0.3487 0.3973 0.029 Uiso 1 1 calc R . . . .
C11 C 0.34410(6) 0.38781(19) 0.25795(8) 0.0209(4) Uani 1 1 d . . . . .
C40 C 0.34265(5) 0.71893(19) 0.52746(8) 0.0193(4) Uani 1 1 d . . . . .
C49 C 0.29968(6) 0.91969(19) 0.35918(9) 0.0231(5) Uani 1 1 d . . . . .
H49A H 0.3090 0.9539 0.3968 0.035 Uiso 1 1 calc GR . . . .
H49B H 0.2818 0.9769 0.3347 0.035 Uiso 1 1 calc GR . . . .
H49C H 0.3197 0.9087 0.3455 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.33127(7) 0.5833(2) 0.18266(9) 0.0298(5) Uani 1 1 d . . . . .
H17 H 0.3267 0.6493 0.1566 0.036 Uiso 1 1 calc R . . . .
C12 C 0.35068(6) 0.27669(19) 0.29651(9) 0.0237(5) Uani 1 1 d . . . . .
H12 H 0.3729 0.2942 0.3296 0.028 Uiso 1 1 calc R . . . .
C18 C 0.36294(6) 0.5849(2) 0.22940(9) 0.0240(5) Uani 1 1 d . . . . .
C15 C 0.31296(6) 0.3910(2) 0.21035(9) 0.0265(5) Uani 1 1 d . . . . .
H15 H 0.2959 0.3252 0.2033 0.032 Uiso 1 1 calc R . . . .
C55 C 0.22529(6) 0.5733(2) 0.40595(9) 0.0239(5) Uani 1 1 d . . . . .
H55A H 0.2200 0.4894 0.3906 0.036 Uiso 1 1 calc GR . . . .
H55B H 0.2026 0.6184 0.3990 0.036 Uiso 1 1 calc GR . . . .
H55C H 0.2386 0.5684 0.4460 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.43574(6) 0.4520(2) 0.31472(10) 0.0324(6) Uani 1 1 d . . . . .
H8 H 0.4369 0.4312 0.2796 0.039 Uiso 1 1 calc R . . . .
C51 C 0.29107(6) 0.6954(2) 0.27338(8) 0.0233(5) Uani 1 1 d . . . . .
H51A H 0.3110 0.7547 0.2804 0.035 Uiso 1 1 calc GR . . . .
H51B H 0.2712 0.7186 0.2392 0.035 Uiso 1 1 calc GR . . . .
H51C H 0.2996 0.6120 0.2693 0.035 Uiso 1 1 calc GR . . . .
C16 C 0.30655(6) 0.4883(2) 0.17339(9) 0.0306(5) Uani 1 1 d . . . . .
H16 H 0.2850 0.4897 0.1415 0.037 Uiso 1 1 calc R . . . .
C22 C 0.43142(6) 0.5349(2) 0.47494(9) 0.0298(5) Uani 1 1 d . U . . .
C45 C 0.35142(6) 0.8401(2) 0.51841(9) 0.0268(5) Uani 1 1 d . . . . .
H45 H 0.3468 0.8681 0.4816 0.032 Uiso 1 1 calc R . . . .
C36 C 0.27983(7) 0.1983(2) 0.44529(10) 0.0354(6) Uani 1 1 d . . . . .
H36 H 0.2664 0.1453 0.4157 0.043 Uiso 1 1 calc R . . . .
C53 C 0.24142(6) 0.48942(19) 0.29643(9) 0.0239(5) Uani 1 1 d . . . . .
H53A H 0.2596 0.4589 0.2819 0.036 Uiso 1 1 calc GR . . . .
H53B H 0.2193 0.5118 0.2655 0.036 Uiso 1 1 calc GR . . . .
H53C H 0.2359 0.4244 0.3187 0.036 Uiso 1 1 calc GR . . . .
C42 C 0.36483(6) 0.7617(2) 0.62619(9) 0.0310(5) Uani 1 1 d . . . . .
H42 H 0.3693 0.7346 0.6631 0.037 Uiso 1 1 calc R . . . .
C43 C 0.37381(7) 0.8813(2) 0.61666(10) 0.0370(6) Uani 1 1 d . . . . .
H43 H 0.3847 0.9360 0.6469 0.044 Uiso 1 1 calc R . . . .
C44 C 0.36691(7) 0.9208(2) 0.56270(10) 0.0360(6) Uani 1 1 d . . . . .
H44 H 0.3728 1.0032 0.5559 0.043 Uiso 1 1 calc R . . . .
C7 C 0.46697(6) 0.4492(3) 0.36124(10) 0.0406(7) Uani 1 1 d . . . . .
H7 H 0.4894 0.4280 0.3578 0.049 Uiso 1 1 calc R . . . .
C6 C 0.46559(6) 0.4773(3) 0.41275(10) 0.0350(6) Uani 1 1 d . . . . .
H6 H 0.4872 0.4750 0.4445 0.042 Uiso 1 1 calc R . . . .
C13 C 0.31942(7) 0.2557(2) 0.31723(11) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.3156 0.3309 0.3357 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.3253 0.1864 0.3435 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.2973 0.2363 0.2857 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.31837(9) 0.3532(2) 0.53156(10) 0.0425(7) Uani 1 1 d . . . . .
H39 H 0.3316 0.4057 0.5615 0.051 Uiso 1 1 calc R . . . .
C19 C 0.38967(7) 0.6907(2) 0.23718(11) 0.0354(6) Uani 1 1 d . . . . .
H19 H 0.4098 0.6820 0.2739 0.042 Uiso 0.729(7) 1 calc R . P A 1
H19A H 0.4125 0.6540 0.2638 0.042 Uiso 0.271(7) 1 calc R . P A 2
C14 C 0.35800(7) 0.1594(2) 0.26844(11) 0.0355(6) Uani 1 1 d . . . . .
H14A H 0.3373 0.1431 0.2344 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.3616 0.0888 0.2937 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.3798 0.1715 0.2593 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.42592(7) 0.4352(3) 0.50630(12) 0.0484(8) Uani 1 1 d . U . . .
C37 C 0.29214(10) 0.1548(2) 0.49887(11) 0.0522(9) Uani 1 1 d . . . . .
H37 H 0.2873 0.0716 0.5063 0.063 Uiso 1 1 calc R . . . .
C23 C 0.43579(7) 0.6560(3) 0.49522(12) 0.0449(7) Uani 1 1 d . U . . .
C38 C 0.31149(11) 0.2320(2) 0.54196(11) 0.0603(10) Uani 1 1 d . . . . .
H38 H 0.3201 0.2016 0.5789 0.072 Uiso 1 1 calc R . . . .
C27 C 0.43445(7) 0.6755(4) 0.54824(14) 0.0705(11) Uani 1 1 d . U . . .
H27 H 0.4374 0.7570 0.5632 0.085 Uiso 1 1 calc R . . . .
C28 C 0.42894(9) 0.5792(6) 0.57857(13) 0.0858(14) Uani 1 1 d . U . . .
H28 H 0.4279 0.5947 0.6142 0.103 Uiso 1 1 calc R . . . .
C29 C 0.42495(9) 0.4619(5) 0.55862(14) 0.0802(13) Uani 1 1 d . U . . .
H29 H 0.4214 0.3964 0.5808 0.096 Uiso 1 1 calc R . . . .
C24 C 0.44232(9) 0.7623(3) 0.46193(18) 0.0702(11) Uani 1 1 d D . . . .
H24 H 0.4433 0.7204 0.4279 0.084 Uiso 0.534(6) 1 calc R . P B 1
H24A H 0.4581 0.7345 0.4412 0.084 Uiso 0.466(6) 1 calc R . P B 2
C31 C 0.42181(11) 0.3042(3) 0.48499(19) 0.0820(14) Uani 1 1 d D . . . .
H31 H 0.4315 0.2890 0.4546 0.098 Uiso 0.565(5) 1 calc R . P C 1
C21A C 0.4053(2) 0.6826(5) 0.1895(3) 0.0553(15) Uani 0.729(7) 1 d . . P A 1
H21A H 0.4167 0.6014 0.1906 0.083 Uiso 0.729(7) 1 calc GR . P A 1
H21B H 0.4234 0.7480 0.1944 0.083 Uiso 0.729(7) 1 calc GR . P A 1
H21C H 0.3857 0.6934 0.1537 0.083 Uiso 0.729(7) 1 calc GR . P A 1
C20A C 0.37117(12) 0.8181(4) 0.2341(3) 0.0520(13) Uani 0.729(7) 1 d . . P A 1
H20A H 0.3506 0.8247 0.1990 0.078 Uiso 0.729(7) 1 calc GR . P A 1
H20B H 0.3886 0.8842 0.2362 0.078 Uiso 0.729(7) 1 calc GR . P A 1
H20C H 0.3625 0.8262 0.2651 0.078 Uiso 0.729(7) 1 calc GR . P A 1
C26A C 0.4103(4) 0.8496(16) 0.4389(5) 0.065(3) Uani 0.534(6) 1 d D . P B 1
H26A H 0.3880 0.8012 0.4222 0.098 Uiso 0.534(6) 1 calc GR . P B 1
H26B H 0.4139 0.9032 0.4107 0.098 Uiso 0.534(6) 1 calc GR . P B 1
H26C H 0.4082 0.9008 0.4690 0.098 Uiso 0.534(6) 1 calc GR . P B 1
C33A C 0.3883(4) 0.241(2) 0.4783(7) 0.095(5) Uani 0.565(5) 1 d D . P C 1
H33A H 0.3898 0.2027 0.5136 0.143 Uiso 0.565(5) 1 calc GR . P C 1
H33E H 0.3840 0.1758 0.4500 0.143 Uiso 0.565(5) 1 calc GR . P C 1
H33F H 0.3682 0.3000 0.4667 0.143 Uiso 0.565(5) 1 calc GR . P C 1
C25A C 0.47489(18) 0.8390(7) 0.4795(4) 0.0789(18) Uani 0.534(6) 1 d D . P B 1
H25A H 0.4792 0.8716 0.5168 0.118 Uiso 0.534(6) 1 calc GR . P B 1
H25B H 0.4717 0.9082 0.4535 0.118 Uiso 0.534(6) 1 calc GR . P B 1
H25C H 0.4957 0.7889 0.4800 0.118 Uiso 0.534(6) 1 calc GR . P B 1
C32A C 0.44151(17) 0.2181(7) 0.5431(3) 0.0794(17) Uani 0.565(5) 1 d D . P C 1
H32A H 0.4641 0.2581 0.5665 0.119 Uiso 0.565(5) 1 calc GR . P C 1
H32B H 0.4468 0.1350 0.5327 0.119 Uiso 0.565(5) 1 calc GR . P C 1
H32C H 0.4250 0.2117 0.5637 0.119 Uiso 0.565(5) 1 calc GR . P C 1
C26B C 0.4090(5) 0.8232(18) 0.4232(7) 0.065(3) Uani 0.466(6) 1 d D . P B 2
H26D H 0.3978 0.7693 0.3911 0.098 Uiso 0.466(6) 1 calc GR . P B 2
H26E H 0.4155 0.9026 0.4108 0.098 Uiso 0.466(6) 1 calc GR . P B 2
H26F H 0.3920 0.8376 0.4424 0.098 Uiso 0.466(6) 1 calc GR . P B 2
C25B C 0.4651(2) 0.8626(8) 0.5122(4) 0.0789(18) Uani 0.466(6) 1 d D . P B 2
H25D H 0.4497 0.8877 0.5330 0.118 Uiso 0.466(6) 1 calc GR . P B 2
H25E H 0.4718 0.9359 0.4955 0.118 Uiso 0.466(6) 1 calc GR . P B 2
H25F H 0.4870 0.8226 0.5375 0.118 Uiso 0.466(6) 1 calc GR . P B 2
C32B C 0.4518(2) 0.2307(9) 0.4894(4) 0.0794(17) Uani 0.435(5) 1 d D . P C 2
H32D H 0.4690 0.2789 0.4779 0.119 Uiso 0.435(5) 1 calc GR . P C 2
H32E H 0.4439 0.1579 0.4654 0.119 Uiso 0.435(5) 1 calc GR . P C 2
H32F H 0.4635 0.2038 0.5280 0.119 Uiso 0.435(5) 1 calc GR . P C 2
C33B C 0.3842(5) 0.267(3) 0.4575(10) 0.095(5) Uani 0.435(5) 1 d D . P C 2
H33B H 0.3706 0.2833 0.4820 0.143 Uiso 0.435(5) 1 calc GR . P C 2
H33C H 0.3832 0.1776 0.4492 0.143 Uiso 0.435(5) 1 calc GR . P C 2
H33D H 0.3735 0.3133 0.4229 0.143 Uiso 0.435(5) 1 calc GR . P C 2
C20B C 0.3822(4) 0.8010(10) 0.2727(7) 0.0520(13) Uani 0.271(7) 1 d . . P A 2
H20D H 0.3588 0.8394 0.2520 0.078 Uiso 0.271(7) 1 calc GR . P A 2
H20E H 0.4015 0.8632 0.2801 0.078 Uiso 0.271(7) 1 calc GR . P A 2
H20F H 0.3818 0.7684 0.3080 0.078 Uiso 0.271(7) 1 calc GR . P A 2
C21B C 0.4013(7) 0.7342(16) 0.1930(9) 0.0553(15) Uani 0.271(7) 1 d . . P A 2
H21D H 0.4056 0.6630 0.1725 0.083 Uiso 0.271(7) 1 calc GR . P A 2
H21E H 0.4237 0.7820 0.2089 0.083 Uiso 0.271(7) 1 calc GR . P A 2
H21F H 0.3824 0.7871 0.1677 0.083 Uiso 0.271(7) 1 calc GR . P A 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 C48 2.1010(19) . ?
Co1 C52 2.1182(19) . ?
Co1 C54 2.1254(19) . ?
Co1 C50 2.0605(18) . ?
Co1 C1 1.782(2) . ?
Co1 C46 2.1128(19) . ?
Co1 C2 1.9668(19) . ?
Co1 C3 1.9819(19) . ?
N1 C1 1.176(3) . ?
N1 C4 1.388(3) . ?
C48 C50 1.437(3) . ?
C48 C46 1.419(3) . ?
C48 C49 1.504(3) . ?
C52 C54 1.416(3) . ?
C52 C50 1.436(3) . ?
C52 C53 1.504(3) . ?
C54 C46 1.436(3) . ?
C54 C55 1.495(3) . ?
C50 C51 1.496(3) . ?
C46 C47 1.497(3) . ?
C2 C3 1.269(3) . ?
C2 C34 1.449(3) . ?
C3 C40 1.453(3) . ?
C9 C10 1.498(3) . ?
C9 C4 1.409(3) . ?
C9 C8 1.388(3) . ?
C10 C11 1.408(3) . ?
C10 C18 1.410(3) . ?
C4 C5 1.401(3) . ?
C34 C35 1.391(3) . ?
C34 C39 1.400(3) . ?
C5 C22 1.497(3) . ?
C5 C6 1.394(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.404(3) . ?
C41 C42 1.382(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C11 C12 1.519(3) . ?
C11 C15 1.395(3) . ?
C40 C45 1.393(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C16 1.376(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.526(3) . ?
C12 C14 1.535(3) . ?
C18 C19 1.518(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.382(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C16 H16 0.9500 . ?
C22 C30 1.408(4) . ?
C22 C23 1.393(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.382(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(4) . ?
C44 H44 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.380(3) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C19 C21A 1.563(7) . ?
C19 C20A 1.544(5) . ?
C19 C20B 1.591(13) . ?
C19 C21B 1.45(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 C29 1.394(4) . ?
C30 C31 1.503(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(4) . ?
C23 C27 1.403(4) . ?
C23 C24 1.508(5) . ?
C38 H38 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.363(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.353(6) . ?
C29 H29 0.9500 . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C24 C26A 1.519(13) . ?
C24 C25A 1.460(6) . ?
C24 C26B 1.491(15) . ?
C24 C25B 1.683(8) . ?
C31 H31 1.0000 . ?
C31 C33A 1.447(14) . ?
C31 C32A 1.698(7) . ?
C31 C32B 1.395(8) . ?
C31 C33B 1.457(16) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 Co1 C52 67.28(8) . . ?
C48 Co1 C54 66.59(8) . . ?
C48 Co1 C46 39.36(8) . . ?
C52 Co1 C54 38.99(8) . . ?
C50 Co1 C48 40.39(7) . . ?
C50 Co1 C52 40.16(8) . . ?
C50 Co1 C54 66.47(8) . . ?
C50 Co1 C46 66.64(8) . . ?
C1 Co1 C48 114.73(8) . . ?
C1 Co1 C52 113.61(8) . . ?
C1 Co1 C54 151.81(8) . . ?
C1 Co1 C50 95.88(8) . . ?
C1 Co1 C46 153.63(8) . . ?
C1 Co1 C2 94.86(8) . . ?
C1 Co1 C3 97.36(8) . . ?
C46 Co1 C52 66.28(7) . . ?
C46 Co1 C54 39.62(8) . . ?
C2 Co1 C48 145.80(8) . . ?
C2 Co1 C52 117.49(8) . . ?
C2 Co1 C54 95.59(8) . . ?
C2 Co1 C50 157.63(8) . . ?
C2 Co1 C46 108.63(8) . . ?
C2 Co1 C3 37.48(8) . . ?
C3 Co1 C48 117.38(8) . . ?
C3 Co1 C52 143.64(8) . . ?
C3 Co1 C54 106.80(8) . . ?
C3 Co1 C50 157.72(8) . . ?
C3 Co1 C46 94.35(8) . . ?
C1 N1 C4 170.77(19) . . ?
C50 C48 Co1 68.29(11) . . ?
C50 C48 C49 126.20(18) . . ?
C46 C48 Co1 70.77(11) . . ?
C46 C48 C50 106.79(17) . . ?
C46 C48 C49 126.81(18) . . ?
C49 C48 Co1 129.77(14) . . ?
C54 C52 Co1 70.78(11) . . ?
C54 C52 C50 107.17(17) . . ?
C54 C52 C53 127.08(19) . . ?
C50 C52 Co1 67.76(11) . . ?
C50 C52 C53 125.46(18) . . ?
C53 C52 Co1 131.23(14) . . ?
C52 C54 Co1 70.23(11) . . ?
C52 C54 C46 108.37(17) . . ?
C52 C54 C55 127.61(18) . . ?
C46 C54 Co1 69.72(11) . . ?
C46 C54 C55 123.99(18) . . ?
C55 C54 Co1 127.41(14) . . ?
C48 C50 Co1 71.32(11) . . ?
C48 C50 C51 126.38(19) . . ?
C52 C50 Co1 72.09(11) . . ?
C52 C50 C48 108.92(17) . . ?
C52 C50 C51 124.50(18) . . ?
C51 C50 Co1 126.69(14) . . ?
N1 C1 Co1 176.81(17) . . ?
C48 C46 Co1 69.87(11) . . ?
C48 C46 C54 108.70(17) . . ?
C48 C46 C47 127.62(18) . . ?
C54 C46 Co1 70.66(11) . . ?
C54 C46 C47 123.62(18) . . ?
C47 C46 Co1 127.59(13) . . ?
C3 C2 Co1 71.91(12) . . ?
C3 C2 C34 151.3(2) . . ?
C34 C2 Co1 136.77(15) . . ?
C2 C3 Co1 70.61(12) . . ?
C2 C3 C40 148.7(2) . . ?
C40 C3 Co1 140.34(15) . . ?
C4 C9 C10 121.43(18) . . ?
C8 C9 C10 120.53(19) . . ?
C8 C9 C4 118.03(19) . . ?
C11 C10 C9 119.47(18) . . ?
C11 C10 C18 120.78(19) . . ?
C18 C10 C9 119.75(19) . . ?
N1 C4 C9 119.40(18) . . ?
N1 C4 C5 119.12(18) . . ?
C5 C4 C9 121.48(19) . . ?
C35 C34 C2 120.97(19) . . ?
C35 C34 C39 118.1(2) . . ?
C39 C34 C2 120.9(2) . . ?
C4 C5 C22 121.10(19) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C22 120.75(19) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C42 C41 C40 121.0(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C10 C11 C12 122.24(18) . . ?
C15 C11 C10 118.5(2) . . ?
C15 C11 C12 119.18(19) . . ?
C41 C40 C3 120.07(19) . . ?
C45 C40 C3 121.87(19) . . ?
C45 C40 C41 118.06(19) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(2) . . ?
C11 C12 H12 107.6 . . ?
C11 C12 C13 111.99(18) . . ?
C11 C12 C14 110.99(18) . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C14 110.76(19) . . ?
C14 C12 H12 107.6 . . ?
C10 C18 C19 122.5(2) . . ?
C17 C18 C10 118.1(2) . . ?
C17 C18 C19 119.5(2) . . ?
C11 C15 H15 119.5 . . ?
C16 C15 C11 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C30 C22 C5 118.7(2) . . ?
C23 C22 C5 119.8(2) . . ?
C23 C22 C30 121.6(2) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(2) . . ?
C44 C45 H45 119.6 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.3(2) . . ?
C43 C44 H44 119.9 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C18 C19 H19 109.6 . . ?
C18 C19 H19A 102.0 . . ?
C18 C19 C21A 107.8(3) . . ?
C18 C19 C20A 111.5(2) . . ?
C18 C19 C20B 112.1(5) . . ?
C21A C19 H19 109.6 . . ?
C20A C19 H19 109.6 . . ?
C20A C19 C21A 108.7(3) . . ?
C20B C19 H19A 102.0 . . ?
C21B C19 C18 122.6(9) . . ?
C21B C19 H19A 102.0 . . ?
C21B C19 C20B 112.7(8) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C30 C31 121.8(3) . . ?
C29 C30 C22 117.5(3) . . ?
C29 C30 C31 120.8(3) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C22 C23 C27 117.6(3) . . ?
C22 C23 C24 121.4(3) . . ?
C27 C23 C24 120.9(3) . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C23 C27 H27 119.5 . . ?
C28 C27 C23 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C23 C24 H24 102.9 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 C26A 114.0(9) . . ?
C23 C24 C25B 101.7(4) . . ?
C26A C24 H24 102.9 . . ?
C25A C24 C23 124.4(5) . . ?
C25A C24 H24 102.9 . . ?
C25A C24 C26A 106.8(8) . . ?
C26B C24 C23 115.3(11) . . ?
C26B C24 H24A 110.0 . . ?
C26B C24 C25B 109.6(7) . . ?
C25B C24 H24A 110.0 . . ?
C30 C31 H31 114.7 . . ?
C30 C31 C32A 103.6(4) . . ?
C33A C31 C30 117.7(12) . . ?
C33A C31 H31 114.7 . . ?
C33A C31 C32A 87.7(7) . . ?
C32A C31 H31 114.7 . . ?
C32B C31 C30 121.7(5) . . ?
C32B C31 C33B 124.7(17) . . ?
C33B C31 C30 113.5(16) . . ?
C19 C21A H21A 109.5 . . ?
C19 C21A H21B 109.5 . . ?
C19 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19 C20A H20A 109.5 . . ?
C19 C20A H20B 109.5 . . ?
C19 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C24 C26A H26A 109.5 . . ?
C24 C26A H26B 109.5 . . ?
C24 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33A C33A H33E 109.5 . . ?
H33A C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C24 C25A H25A 109.5 . . ?
C24 C25A H25B 109.5 . . ?
C24 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C24 C26B H26D 109.5 . . ?
C24 C26B H26E 109.5 . . ?
C24 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33B H33B 109.5 . . ?
C31 C33B H33C 109.5 . . ?
C31 C33B H33D 109.5 . . ?
H33B C33B H33C 109.5 . . ?
H33B C33B H33D 109.5 . . ?
H33C C33B H33D 109.5 . . ?
C19 C20B H20D 109.5 . . ?
C19 C20B H20E 109.5 . . ?
C19 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19 C21B H21D 109.5 . . ?
C19 C21B H21E 109.5 . . ?
C19 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 C48 C50 C52 62.67(13) . . . . ?
Co1 C48 C50 C51 -122.3(2) . . . . ?
Co1 C48 C46 C54 -60.24(13) . . . . ?
Co1 C48 C46 C47 122.5(2) . . . . ?
Co1 C52 C54 C46 59.51(13) . . . . ?
Co1 C52 C54 C55 -122.6(2) . . . . ?
Co1 C52 C50 C48 -62.18(13) . . . . ?
Co1 C52 C50 C51 122.66(19) . . . . ?
Co1 C54 C46 C48 59.75(13) . . . . ?
Co1 C54 C46 C47 -122.89(18) . . . . ?
Co1 C2 C3 C40 172.6(4) . . . . ?
Co1 C2 C34 C35 -1.3(4) . . . . ?
Co1 C2 C34 C39 177.1(2) . . . . ?
Co1 C3 C40 C41 169.25(18) . . . . ?
Co1 C3 C40 C45 -9.8(4) . . . . ?
N1 C4 C5 C22 1.3(3) . . . . ?
N1 C4 C5 C6 -179.7(2) . . . . ?
C52 C54 C46 Co1 -59.83(13) . . . . ?
C52 C54 C46 C48 -0.1(2) . . . . ?
C52 C54 C46 C47 177.28(18) . . . . ?
C54 C52 C50 Co1 60.09(13) . . . . ?
C54 C52 C50 C48 -2.1(2) . . . . ?
C54 C52 C50 C51 -177.25(18) . . . . ?
C50 C48 C46 Co1 59.04(13) . . . . ?
C50 C48 C46 C54 -1.2(2) . . . . ?
C50 C48 C46 C47 -178.43(18) . . . . ?
C50 C52 C54 Co1 -58.18(13) . . . . ?
C50 C52 C54 C46 1.3(2) . . . . ?
C50 C52 C54 C55 179.27(19) . . . . ?
C46 C48 C50 Co1 -60.63(13) . . . . ?
C46 C48 C50 C52 2.0(2) . . . . ?
C46 C48 C50 C51 177.08(18) . . . . ?
C2 C3 C40 C41 0.3(5) . . . . ?
C2 C3 C40 C45 -178.8(3) . . . . ?
C2 C34 C35 C36 179.5(2) . . . . ?
C2 C34 C39 C38 -178.8(3) . . . . ?
C3 C2 C34 C35 176.1(4) . . . . ?
C3 C2 C34 C39 -5.4(6) . . . . ?
C3 C40 C45 C44 -180.0(2) . . . . ?
C9 C10 C11 C12 -2.2(3) . . . . ?
C9 C10 C11 C15 -179.92(19) . . . . ?
C9 C10 C18 C17 -179.85(19) . . . . ?
C9 C10 C18 C19 0.9(3) . . . . ?
C9 C4 C5 C22 -177.6(2) . . . . ?
C9 C4 C5 C6 1.4(3) . . . . ?
C9 C8 C7 C6 1.1(4) . . . . ?
C10 C9 C4 N1 -0.6(3) . . . . ?
C10 C9 C4 C5 178.2(2) . . . . ?
C10 C9 C8 C7 -179.5(2) . . . . ?
C10 C11 C12 C13 125.2(2) . . . . ?
C10 C11 C12 C14 -110.4(2) . . . . ?
C10 C11 C15 C16 -0.1(3) . . . . ?
C10 C18 C19 C21A 113.9(4) . . . . ?
C10 C18 C19 C20A -126.8(3) . . . . ?
C10 C18 C19 C20B -88.6(7) . . . . ?
C10 C18 C19 C21B 132.5(10) . . . . ?
C4 C9 C10 C11 -76.1(3) . . . . ?
C4 C9 C10 C18 104.9(2) . . . . ?
C4 C9 C8 C7 -0.8(4) . . . . ?
C4 C5 C22 C30 91.3(3) . . . . ?
C4 C5 C22 C23 -89.4(3) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C34 C2 C3 Co1 -178.1(4) . . . . ?
C34 C2 C3 C40 -5.6(7) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C34 C39 C38 C37 -0.4(5) . . . . ?
C5 C22 C30 C29 179.4(2) . . . . ?
C5 C22 C30 C31 0.3(4) . . . . ?
C5 C22 C23 C27 -179.4(2) . . . . ?
C5 C22 C23 C24 -0.4(4) . . . . ?
C41 C40 C45 C44 0.9(3) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
C35 C34 C39 C38 -0.3(4) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C11 C10 C18 C17 1.2(3) . . . . ?
C11 C10 C18 C19 -178.0(2) . . . . ?
C11 C15 C16 C17 1.0(3) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C40 C45 C44 C43 0.0(4) . . . . ?
C49 C48 C50 Co1 124.2(2) . . . . ?
C49 C48 C50 C52 -173.15(18) . . . . ?
C49 C48 C50 C51 1.9(3) . . . . ?
C49 C48 C46 Co1 -125.8(2) . . . . ?
C49 C48 C46 C54 173.95(18) . . . . ?
C49 C48 C46 C47 -3.3(3) . . . . ?
C17 C18 C19 C21A -65.3(4) . . . . ?
C17 C18 C19 C20A 54.0(4) . . . . ?
C17 C18 C19 C20B 92.1(7) . . . . ?
C17 C18 C19 C21B -46.7(11) . . . . ?
C12 C11 C15 C16 -177.9(2) . . . . ?
C18 C10 C11 C12 176.75(19) . . . . ?
C18 C10 C11 C15 -1.0(3) . . . . ?
C18 C17 C16 C15 -0.7(3) . . . . ?
C15 C11 C12 C13 -57.0(3) . . . . ?
C15 C11 C12 C14 67.3(3) . . . . ?
C55 C54 C46 Co1 122.14(19) . . . . ?
C55 C54 C46 C48 -178.11(18) . . . . ?
C55 C54 C46 C47 -0.7(3) . . . . ?
C8 C9 C10 C11 102.6(3) . . . . ?
C8 C9 C10 C18 -76.4(3) . . . . ?
C8 C9 C4 N1 -179.3(2) . . . . ?
C8 C9 C4 C5 -0.5(3) . . . . ?
C8 C7 C6 C5 -0.1(4) . . . . ?
C16 C17 C18 C10 -0.4(3) . . . . ?
C16 C17 C18 C19 178.9(2) . . . . ?
C22 C5 C6 C7 177.9(3) . . . . ?
C22 C30 C29 C28 0.3(4) . . . . ?
C22 C30 C31 C33A -119.5(7) . . . . ?
C22 C30 C31 C32A 146.0(3) . . . . ?
C22 C30 C31 C32B 82.4(6) . . . . ?
C22 C30 C31 C33B -94.6(11) . . . . ?
C22 C23 C27 C28 -0.2(4) . . . . ?
C22 C23 C24 C26A 108.5(5) . . . . ?
C22 C23 C24 C25A -118.0(5) . . . . ?
C22 C23 C24 C26B 88.2(7) . . . . ?
C22 C23 C24 C25B -153.3(4) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
C53 C52 C54 Co1 127.7(2) . . . . ?
C53 C52 C54 C46 -172.79(18) . . . . ?
C53 C52 C54 C55 5.1(3) . . . . ?
C53 C52 C50 Co1 -125.66(19) . . . . ?
C53 C52 C50 C48 172.15(18) . . . . ?
C53 C52 C50 C51 -3.0(3) . . . . ?
C42 C41 C40 C3 179.8(2) . . . . ?
C42 C41 C40 C45 -1.1(3) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C6 C5 C22 C30 -87.7(3) . . . . ?
C6 C5 C22 C23 91.6(3) . . . . ?
C39 C34 C35 C36 1.0(4) . . . . ?
C30 C22 C23 C27 -0.1(4) . . . . ?
C30 C22 C23 C24 178.9(3) . . . . ?
C23 C22 C30 C29 0.1(4) . . . . ?
C23 C22 C30 C31 -179.0(3) . . . . ?
C23 C27 C28 C29 0.6(5) . . . . ?
C27 C23 C24 C26A -72.5(5) . . . . ?
C27 C23 C24 C25A 61.0(5) . . . . ?
C27 C23 C24 C26B -92.7(7) . . . . ?
C27 C23 C24 C25B 25.7(4) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C29 C30 C31 C33A 61.5(8) . . . . ?
C29 C30 C31 C32A -33.1(4) . . . . ?
C29 C30 C31 C32B -96.6(6) . . . . ?
C29 C30 C31 C33B 86.4(11) . . . . ?
C24 C23 C27 C28 -179.3(3) . . . . ?
C31 C30 C29 C28 179.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT412_jfig1033            
;
PROBLEM: Short Intra XH3 .. XHn     H27    ..  H25D    ..       1.76 Ang.  
RESPONSE: Crystallographic disorder with i-Pr groups.
;
# end Validation Reply Form
