# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ml023_sq
_database_code_depnum_ccdc_archive 'CCDC 1922364'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2018-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H48 Co N6 O2, 0.99(Cl O4), C2 H6 O'
_chemical_formula_sum            'C40 H54 Cl0.99 Co N6 O6.97'
_chemical_formula_weight         824.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   25.049(2)
_cell_length_b                   10.4508(9)
_cell_length_c                   36.994(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.546(5)
_cell_angle_gamma                90
_cell_volume                     9283.3(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 85570 reflections, Rint = 0.0817
 (42756 with I > 3sig(I), Rint = 0.0707)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3485
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of ethanol and hexanes  by slow evaporation'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9241
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8391
_reflns_number_total             9241
_reflns_special_details          
;
 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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9241
_refine_ls_number_restraints     689
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+94.2009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1812
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6527(17)
 0.3473(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
3. Restrained distances
 Cl1A-O6A \\sim Cl1A-O4A \\sim Cl1A-O5A \\sim Cl1A-O3A
 with sigma of 0.01
 O3A-O4A \\sim O3A-O5A \\sim O3A-O6A \\sim O4A-O5A \\sim O4A-O6A \\sim O5A-O6A
 with sigma of 0.01
 Cl1B-O6B \\sim Cl1B-O4B \\sim Cl1B-O5B \\sim Cl1B-O3B
 with sigma of 0.01
 O3B-O4B \\sim O3B-O5B \\sim O3B-O6B \\sim O4B-O5B \\sim O4B-O6B \\sim O5B-O6B
 with sigma of 0.01
 O7-C40 \\sim O7A-C40A
 with sigma of 0.01
 C40-C39 \\sim C40A-C39
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim Cl1A \\sim O3A \\sim Cl1B \\sim
O3B \\sim O4B \\sim O5B \\sim O6B \\sim O4A \\sim O5A \\sim O6A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C39 \\sim O7 \\sim H7 \\sim C40 \\sim H40A \\sim H40B \\sim C40A \\sim H40C
\\sim H40D \\sim O7A \\sim H7A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Cl1A) = Uanis(Cl1B)
Uanis(O6A) = Uanis(O6B)
5. Rigid body (RIGU) restrains
 Cl1, O3, O4, O5, O6, Cl1A, O3A, Cl1B, O3B, O4B, O5B, O6B, O4A, O5A, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, O7, H7, C40, H40A, H40B, C40A, H40C, H40D, O7A, H7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 2*[Sof(Co1)+Sof(O1)+Sof(O2)+Sof(N1)+Sof(N2)+Sof(N3)+Sof(N4)+Sof(N5)+Sof(N6)+
 Sof(C1)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+
 Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(C12)+Sof(H12A)+Sof(H12B)+Sof(H12C)+
 Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C14)+Sof(H14A)+Sof(H14B)+Sof(H14C)+
 Sof(C15)+Sof(C16)+Sof(H16)+Sof(C17)+Sof(H17)+Sof(C18)+Sof(H18)+Sof(C19)+
 Sof(H19)+Sof(C20)+Sof(C21)+Sof(C22)+Sof(C23)+Sof(H23)+Sof(C24)+Sof(C25)+
 Sof(H25)+Sof(C26)+Sof(C27)+Sof(H27A)+Sof(H27B)+Sof(H27C)+Sof(C28)+Sof(H28A)+
 Sof(H28B)+Sof(H28C)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)+Sof(C30)+Sof(C31)+
 Sof(H31A)+Sof(H31B)+Sof(H31C)+Sof(C32)+Sof(H32A)+Sof(H32B)+Sof(H32C)+Sof(C33)+
 Sof(H33A)+Sof(H33B)+Sof(H33C)+Sof(C34)+Sof(C35)+Sof(H35)+Sof(C36)+Sof(H36)+
 Sof(C37)+Sof(H37)+Sof(C38)+Sof(H38)+Sof(C39)+Sof(Q1)+Sof(Q2)+Sof(Q3)+Sof(Q4)+
 Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)]+3*[Sof(Co1)+Sof(O1)+Sof(O2)+
 Sof(N1)+Sof(N2)+Sof(N3)+Sof(N4)+Sof(N5)+Sof(N6)+Sof(C1)+Sof(C2)+Sof(C3)+
 Sof(H3)+Sof(C4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(H8A)+Sof(H8B)+
 Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+Sof(H10A)+Sof(H10B)+
 Sof(H10C)+Sof(C11)+Sof(C12)+Sof(H12A)+Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+
 Sof(H13B)+Sof(H13C)+Sof(C14)+Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C15)+Sof(C16)+
 Sof(H16)+Sof(C17)+Sof(H17)+Sof(C18)+Sof(H18)+Sof(C19)+Sof(H19)+Sof(C20)+
 Sof(C21)+Sof(C22)+Sof(C23)+Sof(H23)+Sof(C24)+Sof(C25)+Sof(H25)+Sof(C26)+
 Sof(C27)+Sof(H27A)+Sof(H27B)+Sof(H27C)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)+
 Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)+Sof(C30)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)+Sof(C32)+Sof(H32A)+Sof(H32B)+Sof(H32C)+Sof(C33)+Sof(H33A)+Sof(H33B)+
 Sof(H33C)+Sof(C34)+Sof(C35)+Sof(H35)+Sof(C36)+Sof(H36)+Sof(C37)+Sof(H37)+
 Sof(C38)+Sof(H38)+Sof(C39)+Sof(Q1)+Sof(Q2)+Sof(Q3)+Sof(Q4)+Sof(Q5)+Sof(Q6)+
 Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)]+4*[Sof(Co1)+Sof(O1)+Sof(O2)+Sof(N1)+Sof(N2)+
 Sof(N3)+Sof(N4)+Sof(N5)+Sof(N6)+Sof(C1)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+
 Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+
 Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+
 Sof(C12)+Sof(H12A)+Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+
 Sof(C14)+Sof(H14A)+Sof(H14B)+Sof(H14C)+Sof(C15)+Sof(C16)+Sof(H16)+Sof(C17)+
 Sof(H17)+Sof(C18)+Sof(H18)+Sof(C19)+Sof(H19)+Sof(C20)+Sof(C21)+Sof(C22)+
 Sof(C23)+Sof(H23)+Sof(C24)+Sof(C25)+Sof(H25)+Sof(C26)+Sof(C27)+Sof(H27A)+
 Sof(H27B)+Sof(H27C)+Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)+Sof(C29)+Sof(H29A)+
 Sof(H29B)+Sof(H29C)+Sof(C30)+Sof(C31)+Sof(H31A)+Sof(H31B)+Sof(H31C)+Sof(C32)+
 Sof(H32A)+Sof(H32B)+Sof(H32C)+Sof(C33)+Sof(H33A)+Sof(H33B)+Sof(H33C)+Sof(C34)+
 Sof(C35)+Sof(H35)+Sof(C36)+Sof(H36)+Sof(C37)+Sof(H37)+Sof(C38)+Sof(H38)+
 Sof(C39)+Sof(Q1)+Sof(Q2)+Sof(Q3)+Sof(Q4)+Sof(Q5)+Sof(Q6)+Sof(Q7)+Sof(Q8)+
 Sof(Q9)+Sof(Q10)]=1 with esd of 0.005
 Sof(Cl1)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
 Sof(Cl1A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=FVAR(2)
 Sof(Cl1B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=FVAR(3)
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(O7A)=Sof(H7A)=
 1-FVAR(4)
 Sof(O7)=Sof(H7)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 FVAR(4)
7.a Free rotating group:
 Cl1(O3,O4,O5,O6)
7.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C40A(H40C,H40D)
7.c Me refined with riding coordinates:
 C39(H39D,H39E,H39F), C39(H39A,H39B,H39C)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C25(H25),
 C35(H35), C36(H36), C37(H37), C38(H38)
7.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C)
7.f Idealised tetrahedral OH refined as rotating group:
 O7(H7), O7A(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.48914(3) 0.63465(6) 0.35881(2) 0.01646(16) Uani 1 1 d . . . . .
O1 O 0.56087(13) 0.6331(3) 0.39460(9) 0.0182(7) Uani 1 1 d . . . . .
O2 O 0.45329(13) 0.6293(3) 0.39771(9) 0.0175(7) Uani 1 1 d . . . . .
N1 N 0.49745(16) 0.4582(4) 0.35708(11) 0.0177(8) Uani 1 1 d . . . . .
N2 N 0.45944(17) 0.3870(4) 0.33550(11) 0.0208(8) Uani 1 1 d . . . . .
N3 N 0.41900(15) 0.5942(4) 0.32322(11) 0.0187(8) Uani 1 1 d . . . . .
N4 N 0.48231(16) 0.8117(3) 0.36094(11) 0.0162(8) Uani 1 1 d . . . . .
N5 N 0.50248(16) 0.8863(4) 0.34056(11) 0.0192(8) Uani 1 1 d . . . . .
N6 N 0.52395(16) 0.6815(4) 0.32076(11) 0.0190(8) Uani 1 1 d . . . . .
C1 C 0.58094(19) 0.5157(4) 0.39930(12) 0.0151(9) Uani 1 1 d . . . . .
C2 C 0.63563(19) 0.4859(4) 0.42280(13) 0.0168(9) Uani 1 1 d . . . . .
C3 C 0.65056(19) 0.3575(5) 0.42547(14) 0.0206(10) Uani 1 1 d . . . . .
H3 H 0.686423 0.336236 0.441408 0.025 Uiso 1 1 calc R . . . .
C4 C 0.6162(2) 0.2540(4) 0.40610(14) 0.0201(10) Uani 1 1 d . . . . .
C5 C 0.56491(19) 0.2829(5) 0.38283(13) 0.0190(10) Uani 1 1 d . . . . .
H5 H 0.541296 0.217686 0.369029 0.023 Uiso 1 1 calc R . . . .
C6 C 0.54746(19) 0.4132(4) 0.37967(13) 0.0166(9) Uani 1 1 d . . . . .
C7 C 0.67444(19) 0.5933(4) 0.44310(14) 0.0195(10) Uani 1 1 d . . . . .
C8 C 0.6481(2) 0.6661(5) 0.46986(15) 0.0250(11) Uani 1 1 d . . . . .
H8A H 0.612616 0.703541 0.455348 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.673366 0.734424 0.482569 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.641661 0.606907 0.488710 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.6857(2) 0.6870(5) 0.41374(15) 0.0270(12) Uani 1 1 d . . . . .
H9A H 0.701533 0.639903 0.396303 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.712067 0.752916 0.426712 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.650709 0.727452 0.399597 0.040 Uiso 1 1 calc GR . . . .
C10 C 0.7307(2) 0.5397(5) 0.46681(16) 0.0287(12) Uani 1 1 d . . . . .
H10A H 0.724494 0.479526 0.485545 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.754377 0.610099 0.479710 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.749032 0.495181 0.450301 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.6374(2) 0.1140(5) 0.41073(15) 0.0245(11) Uani 1 1 d . . . . .
C12 C 0.6965(2) 0.1022(5) 0.43730(18) 0.0367(14) Uani 1 1 d . . . . .
H12A H 0.722118 0.152965 0.427402 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.708023 0.012301 0.439127 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.697194 0.133952 0.462356 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.6363(3) 0.0601(5) 0.37186(16) 0.0344(13) Uani 1 1 d . . . . .
H13A H 0.598738 0.069116 0.354567 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.646630 -0.030627 0.374344 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.662814 0.107337 0.361909 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.5982(2) 0.0338(5) 0.42683(17) 0.0329(13) Uani 1 1 d . . . . .
H14A H 0.600433 0.063484 0.452347 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.609206 -0.056380 0.427726 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.559871 0.043072 0.410688 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.4142(2) 0.4650(5) 0.31674(14) 0.0204(10) Uani 1 1 d . . . . .
C16 C 0.3668(2) 0.4105(5) 0.29233(15) 0.0255(11) Uani 1 1 d . . . . .
H16 H 0.364846 0.321174 0.287412 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3222(2) 0.4908(5) 0.27529(16) 0.0305(12) Uani 1 1 d . . . . .
H17 H 0.289010 0.456236 0.258887 0.037 Uiso 1 1 calc R . . . .
C18 C 0.3266(2) 0.6216(5) 0.28243(15) 0.0243(11) Uani 1 1 d . . . . .
H18 H 0.296600 0.677495 0.271031 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3760(2) 0.6692(5) 0.30671(14) 0.0211(10) Uani 1 1 d . . . . .
H19 H 0.378964 0.758491 0.311654 0.025 Uiso 1 1 calc R . . . .
C20 C 0.45649(19) 0.8525(4) 0.38700(13) 0.0180(9) Uani 1 1 d . . . . .
C21 C 0.44088(18) 0.7470(4) 0.40613(14) 0.0176(10) Uani 1 1 d . . . . .
C22 C 0.41230(19) 0.7719(4) 0.43377(13) 0.0172(9) Uani 1 1 d . . . . .
C23 C 0.4055(2) 0.9000(4) 0.44097(15) 0.0230(11) Uani 1 1 d . . . . .
H23 H 0.388095 0.918820 0.460038 0.028 Uiso 1 1 calc R . . . .
C24 C 0.4222(2) 1.0067(4) 0.42260(15) 0.0221(11) Uani 1 1 d . . . . .
C25 C 0.4468(2) 0.9825(4) 0.39473(14) 0.0206(10) Uani 1 1 d . . . . .
H25 H 0.457109 1.050309 0.380979 0.025 Uiso 1 1 calc R . . . .
C26 C 0.3914(2) 0.6619(4) 0.45368(14) 0.0215(10) Uani 1 1 d . . . . .
C27 C 0.3503(2) 0.5787(5) 0.42364(15) 0.0256(11) Uani 1 1 d . . . . .
H27A H 0.338346 0.505528 0.435967 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.368874 0.547692 0.405290 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.317809 0.630064 0.410654 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.4410(2) 0.5813(5) 0.47642(15) 0.0267(11) Uani 1 1 d . . . . .
H28A H 0.465901 0.634840 0.495770 0.040 Uiso 1 1 calc GR . . . .
H28B H 0.461393 0.547629 0.459463 0.040 Uiso 1 1 calc GR . . . .
H28C H 0.427312 0.509990 0.488513 0.040 Uiso 1 1 calc GR . . . .
C29 C 0.3599(3) 0.7116(5) 0.48068(17) 0.0329(13) Uani 1 1 d . . . . .
H29A H 0.385279 0.761524 0.500800 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.345284 0.639126 0.491713 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.328996 0.766075 0.466814 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.4124(2) 1.1438(5) 0.43539(16) 0.0278(12) Uani 1 1 d . . . . .
C31 C 0.4450(3) 1.1580(6) 0.47724(19) 0.0456(17) Uani 1 1 d . . . . .
H31A H 0.432814 1.092174 0.492020 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.438053 1.242900 0.486194 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.484919 1.147958 0.480175 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.3507(3) 1.1642(5) 0.4306(2) 0.0443(17) Uani 1 1 d . . . . .
H32A H 0.329788 1.150633 0.404149 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.344621 1.251766 0.438031 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.337980 1.103384 0.446532 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.4331(3) 1.2443(5) 0.4125(2) 0.0408(16) Uani 1 1 d . . . . .
H33A H 0.472986 1.231706 0.415788 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.426965 1.329990 0.421344 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.412675 1.235735 0.385781 0.061 Uiso 1 1 calc GR . . . .
C34 C 0.5263(2) 0.8131(4) 0.31755(13) 0.0195(10) Uani 1 1 d . . . . .
C35 C 0.5516(2) 0.8700(5) 0.29299(14) 0.0281(11) Uani 1 1 d . . . . .
H35 H 0.552593 0.960504 0.290794 0.034 Uiso 1 1 calc R . . . .
C36 C 0.5755(2) 0.7913(6) 0.27155(15) 0.0335(13) Uani 1 1 d . . . . .
H36 H 0.593362 0.828220 0.254597 0.040 Uiso 1 1 calc R . . . .
C37 C 0.5735(2) 0.6591(5) 0.27476(14) 0.0277(12) Uani 1 1 d . . . . .
H37 H 0.589694 0.604948 0.260139 0.033 Uiso 1 1 calc R . . . .
C38 C 0.5471(2) 0.6077(5) 0.29995(14) 0.0247(11) Uani 1 1 d . . . . .
H38 H 0.545544 0.517421 0.302357 0.030 Uiso 1 1 calc R . . . .
Cl1 Cl 0.33797(19) 1.0346(4) 0.28659(16) 0.0244(14) Uani 0.400(12) 1 d . U P A
1
O3 O 0.3173(5) 1.1093(10) 0.25269(19) 0.052(4) Uani 0.400(12) 1 d G U P A 1
O4 O 0.3370(4) 1.1112(8) 0.3189(2) 0.046(3) Uani 0.400(12) 1 d G U P A 1
O5 O 0.3943(2) 0.9947(10) 0.2901(4) 0.054(5) Uani 0.400(12) 1 d G U P A 1
O6 O 0.3031(4) 0.9235(6) 0.2848(3) 0.038(3) Uani 0.400(12) 1 d G U P A 1
Cl1A Cl 0.3397(5) 1.0402(14) 0.2652(3) 0.0459(19) Uani 0.292(9) 1 d D U P B 2
O3A O 0.3483(9) 1.0568(17) 0.2286(5) 0.092(7) Uani 0.292(9) 1 d D U P B 2
Cl1B Cl 0.3453(5) 1.0486(14) 0.2741(4) 0.0459(19) Uani 0.299(13) 1 d D U P C 3
O3B O 0.3950(7) 1.058(2) 0.2632(8) 0.087(7) Uani 0.299(13) 1 d D U P C 3
O4B O 0.3573(9) 1.066(2) 0.3136(5) 0.094(7) Uani 0.299(13) 1 d D U P C 3
O5B O 0.3069(11) 1.144(3) 0.2551(6) 0.072(8) Uani 0.299(13) 1 d D U P C 3
O6B O 0.3209(11) 0.926(3) 0.2641(8) 0.046(3) Uani 0.299(13) 1 d D U P C 3
O4A O 0.3033(10) 1.140(3) 0.2716(6) 0.062(6) Uani 0.292(9) 1 d D U P B 2
O5A O 0.3923(7) 1.046(2) 0.2939(6) 0.093(8) Uani 0.292(9) 1 d D U P B 2
O6A O 0.3139(12) 0.917(3) 0.2666(7) 0.046(3) Uani 0.292(9) 1 d D U P B 2
O7 O 0.283(5) 0.137(7) 0.336(3) 0.111(16) Uani 0.097(19) 1 d D U P D 3
H7 H 0.316200 0.151941 0.349099 0.167 Uiso 0.097(19) 1 calc GR U P D 3
C39 C 0.2620(3) 0.3843(7) 0.3486(2) 0.0554(18) Uani 1 1 d D U . . .
H39D H 0.229742 0.439089 0.337521 0.083 Uiso 0.097(19) 1 calc R . P D 3
H39E H 0.267633 0.377706 0.375905 0.083 Uiso 0.097(19) 1 calc R . P D 3
H39F H 0.295228 0.421428 0.343837 0.083 Uiso 0.097(19) 1 calc R . P D 3
H39A H 0.250150 0.473040 0.342634 0.083 Uiso 0.903(19) 1 calc R . P D 2
H39B H 0.261098 0.364252 0.374349 0.083 Uiso 0.903(19) 1 calc R . P D 2
H39C H 0.299956 0.373134 0.346785 0.083 Uiso 0.903(19) 1 calc R . P D 2
C40 C 0.252(5) 0.254(5) 0.331(3) 0.090(8) Uani 0.097(19) 1 d D U P D 3
H40A H 0.215995 0.227480 0.335465 0.108 Uiso 0.097(19) 1 calc R U P D 3
H40B H 0.243140 0.270488 0.303920 0.108 Uiso 0.097(19) 1 calc R U P D 3
C40A C 0.2234(5) 0.2962(10) 0.3214(3) 0.067(3) Uani 0.903(19) 1 d D U P D 2
H40C H 0.184984 0.309523 0.323008 0.081 Uiso 0.903(19) 1 calc R U P D 2
H40D H 0.223820 0.318400 0.295460 0.081 Uiso 0.903(19) 1 calc R U P D 2
O7A O 0.2377(5) 0.1641(7) 0.3282(3) 0.093(4) Uani 0.903(19) 1 d D U P D 2
H7A H 0.255556 0.139556 0.313361 0.140 Uiso 0.903(19) 1 calc GR U P D 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 O1 1.904(3) . ?
Co1 O2 1.902(3) . ?
Co1 N1 1.859(4) . ?
Co1 N3 1.919(4) . ?
Co1 N4 1.862(4) . ?
Co1 N6 1.919(4) . ?
O1 C1 1.319(5) . ?
O2 C21 1.327(5) . ?
N1 N2 1.290(5) . ?
N1 C6 1.376(6) . ?
N2 C15 1.407(6) . ?
N3 C15 1.370(6) . ?
N3 C19 1.332(6) . ?
N4 N5 1.284(5) . ?
N4 C20 1.373(6) . ?
N5 C34 1.398(6) . ?
N6 C34 1.384(6) . ?
N6 C38 1.332(6) . ?
C1 C2 1.432(6) . ?
C1 C6 1.425(6) . ?
C2 C3 1.388(6) . ?
C2 C7 1.534(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.439(7) . ?
C4 C5 1.362(7) . ?
C4 C11 1.549(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(6) . ?
C7 C8 1.538(7) . ?
C7 C9 1.547(7) . ?
C7 C10 1.538(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(7) . ?
C11 C13 1.537(7) . ?
C11 C14 1.534(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.393(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.424(7) . ?
C20 C25 1.423(6) . ?
C21 C22 1.429(6) . ?
C22 C23 1.386(6) . ?
C22 C26 1.535(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.428(7) . ?
C24 C25 1.367(7) . ?
C24 C30 1.550(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.549(7) . ?
C26 C28 1.538(7) . ?
C26 C29 1.530(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.538(9) . ?
C30 C32 1.520(8) . ?
C30 C33 1.529(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(7) . ?
C38 H38 0.9500 . ?
Cl1 O3 1.4423 . ?
Cl1 O4 1.4436 . ?
Cl1 O5 1.4411 . ?
Cl1 O6 1.4435 . ?
Cl1A O3A 1.443(14) . ?
Cl1A O4A 1.447(14) . ?
Cl1A O5A 1.439(15) . ?
Cl1A O6A 1.445(14) . ?
Cl1B O3B 1.418(14) . ?
Cl1B O4B 1.420(14) . ?
Cl1B O5B 1.426(15) . ?
Cl1B O6B 1.422(14) . ?
O7 H7 0.8400 . ?
O7 C40 1.432(16) . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.500(15) . ?
C39 C40A 1.498(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A O7A 1.431(12) . ?
O7A H7A 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N3 166.77(16) . . ?
O1 Co1 N6 88.63(15) . . ?
O2 Co1 O1 91.66(13) . . ?
O2 Co1 N3 88.60(15) . . ?
O2 Co1 N6 166.91(16) . . ?
N1 Co1 O1 85.58(16) . . ?
N1 Co1 O2 94.52(16) . . ?
N1 Co1 N3 81.22(17) . . ?
N1 Co1 N4 178.88(19) . . ?
N1 Co1 N6 98.55(17) . . ?
N4 Co1 O1 93.37(15) . . ?
N4 Co1 O2 85.88(15) . . ?
N4 Co1 N3 99.84(17) . . ?
N4 Co1 N6 81.03(17) . . ?
N6 Co1 N3 94.09(16) . . ?
C1 O1 Co1 110.4(3) . . ?
C21 O2 Co1 110.1(3) . . ?
N2 N1 Co1 121.5(3) . . ?
N2 N1 C6 124.3(4) . . ?
C6 N1 Co1 114.2(3) . . ?
N1 N2 C15 108.7(4) . . ?
C15 N3 Co1 110.8(3) . . ?
C19 N3 Co1 130.4(3) . . ?
C19 N3 C15 118.7(4) . . ?
N5 N4 Co1 121.5(3) . . ?
N5 N4 C20 124.5(4) . . ?
C20 N4 Co1 114.0(3) . . ?
N4 N5 C34 109.4(4) . . ?
C34 N6 Co1 110.8(3) . . ?
C38 N6 Co1 129.8(3) . . ?
C38 N6 C34 119.3(4) . . ?
O1 C1 C2 123.1(4) . . ?
O1 C1 C6 119.0(4) . . ?
C6 C1 C2 117.9(4) . . ?
C1 C2 C7 120.0(4) . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 C7 123.5(4) . . ?
C2 C3 H3 117.3 . . ?
C2 C3 C4 125.4(4) . . ?
C4 C3 H3 117.3 . . ?
C3 C4 C11 121.2(4) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C11 120.7(4) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C1 110.8(4) . . ?
N1 C6 C5 125.5(4) . . ?
C5 C6 C1 123.7(4) . . ?
C2 C7 C8 110.5(4) . . ?
C2 C7 C9 109.7(4) . . ?
C2 C7 C10 111.2(4) . . ?
C8 C7 C9 109.6(4) . . ?
C10 C7 C8 107.7(4) . . ?
C10 C7 C9 108.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 112.6(4) . . ?
C12 C11 C13 109.1(5) . . ?
C12 C11 C14 108.4(5) . . ?
C13 C11 C4 109.2(4) . . ?
C14 C11 C4 108.8(4) . . ?
C14 C11 C13 108.7(4) . . ?
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 . . ?
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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 N2 117.8(4) . . ?
N3 C15 C16 122.1(5) . . ?
C16 C15 N2 120.1(4) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(5) . . ?
C19 C18 H18 120.7 . . ?
N3 C19 C18 122.6(4) . . ?
N3 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N4 C20 C21 111.0(4) . . ?
N4 C20 C25 125.4(4) . . ?
C25 C20 C21 123.5(4) . . ?
O2 C21 C20 119.0(4) . . ?
O2 C21 C22 122.3(4) . . ?
C20 C21 C22 118.6(4) . . ?
C21 C22 C26 121.0(4) . . ?
C23 C22 C21 115.3(4) . . ?
C23 C22 C26 123.7(4) . . ?
C22 C23 H23 116.7 . . ?
C22 C23 C24 126.5(5) . . ?
C24 C23 H23 116.7 . . ?
C23 C24 C30 118.9(4) . . ?
C25 C24 C23 118.0(4) . . ?
C25 C24 C30 123.0(4) . . ?
C20 C25 H25 121.1 . . ?
C24 C25 C20 117.9(4) . . ?
C24 C25 H25 121.1 . . ?
C22 C26 C27 108.9(4) . . ?
C22 C26 C28 109.9(4) . . ?
C28 C26 C27 110.6(4) . . ?
C29 C26 C22 111.7(4) . . ?
C29 C26 C27 107.4(4) . . ?
C29 C26 C28 108.4(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 . . ?
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 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C24 108.2(4) . . ?
C32 C30 C24 109.7(4) . . ?
C32 C30 C31 109.5(5) . . ?
C32 C30 C33 109.4(5) . . ?
C33 C30 C24 111.0(4) . . ?
C33 C30 C31 108.9(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 . . ?
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 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 N5 117.1(4) . . ?
C35 C34 N5 121.3(4) . . ?
C35 C34 N6 121.5(5) . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.2(5) . . ?
C36 C35 H35 120.9 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 C38 118.4(5) . . ?
C38 C37 H37 120.8 . . ?
N6 C38 C37 122.0(5) . . ?
N6 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
O3 Cl1 O4 109.5 . . ?
O3 Cl1 O6 109.5 . . ?
O5 Cl1 O3 109.5 . . ?
O5 Cl1 O4 109.4 . . ?
O5 Cl1 O6 109.6 . . ?
O6 Cl1 O4 109.3 . . ?
O3A Cl1A O4A 109.6(6) . . ?
O3A Cl1A O6A 109.2(6) . . ?
O5A Cl1A O3A 109.7(6) . . ?
O5A Cl1A O4A 109.6(6) . . ?
O5A Cl1A O6A 109.6(6) . . ?
O6A Cl1A O4A 109.0(6) . . ?
O3B Cl1B O4B 109.8(6) . . ?
O3B Cl1B O5B 109.4(6) . . ?
O3B Cl1B O6B 109.6(6) . . ?
O4B Cl1B O5B 109.4(6) . . ?
O4B Cl1B O6B 109.5(6) . . ?
O6B Cl1B O5B 109.0(6) . . ?
C40 O7 H7 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39D 109.5 . . ?
C40 C39 H39E 109.5 . . ?
C40 C39 H39F 109.5 . . ?
C40A C39 H39A 109.5 . . ?
C40A C39 H39B 109.5 . . ?
C40A C39 H39C 109.5 . . ?
O7 C40 C39 134(7) . . ?
O7 C40 H40A 103.6 . . ?
O7 C40 H40B 103.6 . . ?
C39 C40 H40A 103.6 . . ?
C39 C40 H40B 103.6 . . ?
H40A C40 H40B 105.3 . . ?
C39 C40A H40C 109.0 . . ?
C39 C40A H40D 109.0 . . ?
H40C C40A H40D 107.8 . . ?
O7A C40A C39 113.1(9) . . ?
O7A C40A H40C 109.0 . . ?
O7A C40A H40D 109.0 . . ?
C40A O7A H7A 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 -0.181 0.250 309 86 ' '
2 1.000 0.181 0.750 309 86 ' '
3 0.500 0.319 0.250 309 86 ' '
4 0.500 0.681 0.750 309 86 ' '

_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id NB-11-5-4
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6527(17)
2 0.3473(17)

# start Validation Reply Form
_vrf_PLAT415_ml023_sq            
;
PROBLEM: Short Inter D-H..H-X       H32A     ..H7       .       1.97 Ang.  
RESPONSE: H7 is part of a minor (~10%) disordered EtOH fragment.  It is unlikely the OH hydrogen
is really as close as this.
;
_vrf_PLAT420_ml023_sq            
;
PROBLEM: D-H Without Acceptor       O7A      --H7A      .     Please Check 
RESPONSE: Attempts were made to locate any H bonds with this hydrogen, none
were located.
;
_vrf_PLAT911_ml023_sq            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        545 Report
RESPONSE: This structure is from a two-component twinned data set.  The overall
completeness is recorded as 99%.  I'm not sure where these missing
reflections could be coming from.
;
####################################################################### 
# 
# 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_ml021_sq
_database_code_depnum_ccdc_archive 'CCDC 1922365'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2018-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H168 Co4 N24 O8'
_chemical_formula_sum            'C128 H168 Co4 N24 O8'
_chemical_formula_weight         2406.57
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   39.4401(13)
_cell_length_b                   39.4401(13)
_cell_length_c                   10.4150(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16200.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1172 before and 0.0614 after correction. The ratio of minimum to maximum transmission is 0.7684. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             5104
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and acetonitrile  by slow evaporation'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40015
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.779
_diffrn_reflns_theta_max         22.779
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7982
_reflns_number_total             10379
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         10379
_refine_ls_number_restraints     1551
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      0.970
_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)+(0.0816P)²+35.9213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1693
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(3)
 0.012(10) 0.39(3) -0.000(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C21-C25 \\sim C21-C25A \\sim C53-C57
 with sigma of 0.01
 C26-C27 \\sim C27-C28 \\sim C28-C26 \\sim C26A-C27A \\sim C27A-C28A \\sim
C28A-C26A
 with sigma of 0.01
 C25-C26 \\sim C25-C27 \\sim C25-C28 \\sim C25A-C26A \\sim C25A-C27A \\sim
C25A-C28A
 with sigma of 0.01
 C7-C10 \\sim C8-C7 \\sim C9-C7
 with sigma of 0.01
 C8-C9 \\sim C9-C10 \\sim C10-C8
 with sigma of 0.01
 C9A-C7A \\sim C7A-C10A \\sim C8A-C7A
 with sigma of 0.01
 C8A-C9A \\sim C9A-C10A \\sim C10A-C8A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C46) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C9A) = Uanis(C9)
Uanis(C8A) = Uanis(C8)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C25A)=Sof(C28A)=Sof(H28D)=
 Sof(H28E)=Sof(H28F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C25)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=FVAR(1)
 Sof(C7A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(2)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C15(H15), C17(H17), C20(H20), C22(H22), C35(H35), C37(H37),
 C47(H47), C49(H49), C52(H52), C54(H54)
7.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C26A(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F),
 C26(H26D,H26E,H26F), C10A(H10D,H10E,H10F), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.51785(4) 0.10791(3) 0.75053(14) 0.0373(4) Uani 1 1 d . U . . .
O1 O 0.35328(16) -0.01058(17) 0.7604(7) 0.0375(17) Uani 1 1 d . U . . .
O2 O 0.55687(17) 0.13597(16) 0.7605(6) 0.0344(16) Uani 1 1 d . U . . .
N1 N 0.3874(2) 0.0113(2) 0.5739(7) 0.032(2) Uani 1 1 d . U . . .
N2 N 0.4064(2) 0.0266(2) 0.4894(9) 0.039(2) Uani 1 1 d . U . . .
N3 N 0.4304(2) 0.0447(2) 0.6910(8) 0.031(2) Uani 1 1 d . U . . .
N4 N 0.4800(2) 0.0797(2) 0.6906(8) 0.034(2) Uani 1 1 d . U . . .
N5 N 0.5056(2) 0.0962(2) 0.4930(9) 0.038(2) Uani 1 1 d . U . . .
N6 N 0.5251(2) 0.1083(2) 0.5742(8) 0.0335(19) Uani 1 1 d . U . . .
C1 C 0.3424(2) -0.0194(3) 0.6468(9) 0.032(2) Uani 1 1 d . U . . .
C2 C 0.3140(3) -0.0422(3) 0.6227(10) 0.048(3) Uani 1 1 d . U . . .
C3 C 0.3049(3) -0.0456(3) 0.4962(11) 0.049(3) Uani 1 1 d . U . . .
H3 H 0.284765 -0.058062 0.479267 0.059 Uiso 1 1 calc R . . . .
C4 C 0.3220(3) -0.0326(3) 0.3897(10) 0.048(3) Uani 1 1 d . U . . .
C5 C 0.3498(3) -0.0128(3) 0.4083(10) 0.041(3) Uani 1 1 d . U . . .
H5 H 0.361807 -0.003426 0.337536 0.049 Uiso 1 1 calc R . . . .
C6 C 0.3607(3) -0.0063(3) 0.5393(9) 0.035(2) Uani 1 1 d . U . . .
C7 C 0.2976(6) -0.0635(6) 0.739(3) 0.049(5) Uani 0.57(3) 1 d D U P A 1
C8 C 0.2779(6) -0.0363(7) 0.809(3) 0.050(5) Uani 0.57(3) 1 d D U P A 1
H8A H 0.293765 -0.019814 0.845719 0.074 Uiso 0.57(3) 1 calc GR . P A 1
H8B H 0.264609 -0.046709 0.878076 0.074 Uiso 0.57(3) 1 calc GR . P A 1
H8C H 0.262694 -0.024874 0.748768 0.074 Uiso 0.57(3) 1 calc GR . P A 1
C9 C 0.3261(6) -0.0770(7) 0.819(3) 0.043(6) Uani 0.57(3) 1 d D U P A 1
H9A H 0.330357 -0.100765 0.796691 0.064 Uiso 0.57(3) 1 calc GR . P A 1
H9B H 0.320023 -0.075499 0.910378 0.064 Uiso 0.57(3) 1 calc GR . P A 1
H9C H 0.346624 -0.063634 0.803399 0.064 Uiso 0.57(3) 1 calc GR . P A 1
C10 C 0.2748(7) -0.0914(7) 0.692(3) 0.058(7) Uani 0.57(3) 1 d D U P A 1
H10A H 0.260684 -0.082808 0.621349 0.087 Uiso 0.57(3) 1 calc GR . P A 1
H10B H 0.260294 -0.099202 0.761897 0.087 Uiso 0.57(3) 1 calc GR . P A 1
H10C H 0.288673 -0.110311 0.660451 0.087 Uiso 0.57(3) 1 calc GR . P A 1
C11 C 0.3071(3) -0.0388(3) 0.2540(11) 0.053(3) Uani 1 1 d . U . . .
C12 C 0.3084(4) -0.0776(4) 0.2289(12) 0.085(4) Uani 1 1 d . U . . .
H12A H 0.332053 -0.085145 0.228697 0.128 Uiso 1 1 calc GR . . . .
H12B H 0.298040 -0.082551 0.145488 0.128 Uiso 1 1 calc GR . . . .
H12C H 0.295922 -0.089445 0.296697 0.128 Uiso 1 1 calc GR . . . .
C13 C 0.2704(3) -0.0271(3) 0.2456(12) 0.065(3) Uani 1 1 d . U . . .
H13A H 0.261681 -0.031413 0.159041 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.269194 -0.002727 0.263924 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.256711 -0.039502 0.308432 0.098 Uiso 1 1 calc GR . . . .
C14 C 0.3265(4) -0.0183(5) 0.1518(12) 0.107(6) Uani 1 1 d . U . . .
H14A H 0.322934 0.006022 0.166754 0.161 Uiso 1 1 calc GR . . . .
H14B H 0.318077 -0.024267 0.066178 0.161 Uiso 1 1 calc GR . . . .
H14C H 0.350721 -0.023443 0.157390 0.161 Uiso 1 1 calc GR . . . .
C15 C 0.4556(2) 0.0627(2) 0.7472(11) 0.032(2) Uani 1 1 d . U . . .
H15 H 0.455578 0.063093 0.838437 0.039 Uiso 1 1 calc R . . . .
C16 C 0.4312(2) 0.0454(3) 0.5552(10) 0.032(2) Uani 1 1 d . U . . .
C17 C 0.4544(2) 0.0624(2) 0.4872(11) 0.038(2) Uani 1 1 d . U . . .
H17 H 0.453844 0.062992 0.396064 0.046 Uiso 1 1 calc R . . . .
C18 C 0.4800(3) 0.0797(3) 0.5590(10) 0.035(2) Uani 1 1 d . U . . .
C19 C 0.5536(3) 0.1287(3) 0.5413(9) 0.037(3) Uani 1 1 d . U . . .
C20 C 0.5639(3) 0.1337(3) 0.4130(10) 0.044(3) Uani 1 1 d . U . . .
H20 H 0.553074 0.122399 0.343844 0.053 Uiso 1 1 calc R . . . .
C21 C 0.5904(3) 0.1558(3) 0.3923(10) 0.054(3) Uani 1 1 d D U . . .
C22 C 0.6047(2) 0.1728(2) 0.4980(12) 0.042(2) Uani 1 1 d . U . . .
H22 H 0.622064 0.188836 0.480453 0.050 Uiso 1 1 calc R . . . .
C23 C 0.5959(3) 0.1682(3) 0.6236(10) 0.033(2) Uani 1 1 d . U . . .
C24 C 0.5685(3) 0.1444(3) 0.6511(9) 0.032(2) Uani 1 1 d . U . . .
C25 C 0.6076(3) 0.1592(4) 0.2600(13) 0.052(5) Uani 0.696(19) 1 d D U P B 1
C26A C 0.6081(14) 0.1352(11) 0.180(7) 0.093(16) Uani 0.304(19) 1 d D U P B 2
H26A H 0.632364 0.137840 0.163323 0.140 Uiso 0.304(19) 1 calc GR . P B 2
H26B H 0.595940 0.132763 0.098400 0.140 Uiso 0.304(19) 1 calc GR . P B 2
H26C H 0.604285 0.115043 0.232969 0.140 Uiso 0.304(19) 1 calc GR . P B 2
C27 C 0.5923(5) 0.1912(6) 0.200(2) 0.101(9) Uani 0.696(19) 1 d D U P B 1
H27A H 0.568250 0.187247 0.181466 0.151 Uiso 0.696(19) 1 calc GR . P B 1
H27B H 0.604290 0.196585 0.120369 0.151 Uiso 0.696(19) 1 calc GR . P B 1
H27C H 0.594479 0.210154 0.260332 0.151 Uiso 0.696(19) 1 calc GR . P B 1
C28 C 0.6461(4) 0.1629(5) 0.2691(19) 0.072(6) Uani 0.696(19) 1 d D U P B 1
H28A H 0.651676 0.181026 0.329890 0.109 Uiso 0.696(19) 1 calc GR . P B 1
H28B H 0.655273 0.168533 0.184334 0.109 Uiso 0.696(19) 1 calc GR . P B 1
H28C H 0.655950 0.141512 0.298935 0.109 Uiso 0.696(19) 1 calc GR . P B 1
C29 C 0.6116(3) 0.1860(3) 0.7394(11) 0.042(2) Uani 1 1 d . U . . .
C30 C 0.6403(3) 0.2116(3) 0.6961(12) 0.060(4) Uani 1 1 d . U . . .
H30A H 0.659957 0.198853 0.664931 0.089 Uiso 1 1 calc GR . . . .
H30B H 0.647031 0.225678 0.769310 0.089 Uiso 1 1 calc GR . . . .
H30C H 0.631632 0.226141 0.627158 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.5851(4) 0.2056(3) 0.8115(11) 0.058(3) Uani 1 1 d . U . . .
H31A H 0.572982 0.220585 0.752077 0.087 Uiso 1 1 calc GR . . . .
H31B H 0.595904 0.219154 0.878750 0.087 Uiso 1 1 calc GR . . . .
H31C H 0.568949 0.189741 0.850739 0.087 Uiso 1 1 calc GR . . . .
C32 C 0.6302(4) 0.1598(3) 0.8205(13) 0.071(4) Uani 1 1 d . U . . .
H32A H 0.613616 0.145669 0.865836 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.644672 0.171382 0.883094 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.644173 0.145509 0.764743 0.107 Uiso 1 1 calc GR . . . .
Co2 Co 0.56380(3) 0.41179(3) 0.50383(12) 0.0225(3) Uani 1 1 d . U . . .
O3 O 0.59489(14) 0.61113(14) 0.5038(6) 0.0258(14) Uani 1 1 d . U . . .
O4 O 0.55728(14) 0.36465(14) 0.5214(5) 0.0239(15) Uani 1 1 d . U . . .
N7 N 0.5857(2) 0.57131(19) 0.3196(7) 0.0242(18) Uani 1 1 d . U . . .
N8 N 0.5836(2) 0.5467(2) 0.2374(8) 0.0318(19) Uani 1 1 d . U . . .
N9 N 0.58057(18) 0.51820(19) 0.4395(7) 0.0207(17) Uani 1 1 d . U . . .
N10 N 0.56994(17) 0.45800(19) 0.4397(7) 0.0202(17) Uani 1 1 d . U . . .
N11 N 0.5640(2) 0.42740(19) 0.2445(7) 0.0278(18) Uani 1 1 d . U . . .
N12 N 0.5591(2) 0.4045(2) 0.3281(7) 0.0242(18) Uani 1 1 d . U . . .
C33 C 0.5957(2) 0.6251(2) 0.3920(8) 0.023(2) Uani 1 1 d . U . . .
C34 C 0.6016(3) 0.6606(2) 0.3698(9) 0.029(2) Uani 1 1 d . U . . .
C35 C 0.6011(3) 0.6712(3) 0.2438(10) 0.042(3) Uani 1 1 d . U . . .
H35 H 0.604475 0.694708 0.227914 0.050 Uiso 1 1 calc R . . . .
C36 C 0.5959(3) 0.6498(3) 0.1356(10) 0.042(3) Uani 1 1 d . U . . .
C37 C 0.5905(3) 0.6156(2) 0.1587(9) 0.033(3) Uani 1 1 d . U . . .
H37 H 0.586466 0.600463 0.089408 0.040 Uiso 1 1 calc R . . . .
C38 C 0.5909(2) 0.6038(2) 0.2836(8) 0.024(2) Uani 1 1 d . U . . .
C39 C 0.6057(3) 0.6849(2) 0.4846(10) 0.046(3) Uani 1 1 d . U . . .
C40 C 0.5735(4) 0.6832(3) 0.5684(11) 0.062(3) Uani 1 1 d . U . . .
H40A H 0.553391 0.685260 0.513640 0.092 Uiso 1 1 calc GR . . . .
H40B H 0.573785 0.701843 0.630696 0.092 Uiso 1 1 calc GR . . . .
H40C H 0.572841 0.661514 0.614134 0.092 Uiso 1 1 calc GR . . . .
C41 C 0.6359(3) 0.6738(3) 0.5617(10) 0.048(3) Uani 1 1 d . U . . .
H41A H 0.631474 0.651403 0.598833 0.072 Uiso 1 1 calc GR . . . .
H41B H 0.639993 0.690168 0.630778 0.072 Uiso 1 1 calc GR . . . .
H41C H 0.655841 0.672625 0.505895 0.072 Uiso 1 1 calc GR . . . .
C42 C 0.6121(5) 0.7213(3) 0.4361(11) 0.096(6) Uani 1 1 d . U . . .
H42A H 0.635619 0.723415 0.407333 0.144 Uiso 1 1 calc GR . . . .
H42B H 0.607811 0.737400 0.505906 0.144 Uiso 1 1 calc GR . . . .
H42C H 0.596767 0.726184 0.364283 0.144 Uiso 1 1 calc GR . . . .
C43 C 0.5942(3) 0.6658(3) 0.0019(11) 0.057(3) Uani 1 1 d . U . . .
C44 C 0.6230(4) 0.6896(4) -0.0212(12) 0.096(5) Uani 1 1 d . U . . .
H44A H 0.622331 0.707950 0.042188 0.144 Uiso 1 1 calc GR . . . .
H44B H 0.621208 0.699158 -0.107759 0.144 Uiso 1 1 calc GR . . . .
H44C H 0.644499 0.677262 -0.013122 0.144 Uiso 1 1 calc GR . . . .
C45 C 0.5604(4) 0.6852(4) -0.0055(13) 0.098(5) Uani 1 1 d . U . . .
H45A H 0.541520 0.669202 0.002149 0.147 Uiso 1 1 calc GR . . . .
H45B H 0.558913 0.697080 -0.088004 0.147 Uiso 1 1 calc GR . . . .
H45C H 0.559263 0.701751 0.064625 0.147 Uiso 1 1 calc GR . . . .
C46 C 0.5938(4) 0.6372(3) -0.1036(11) 0.077(4) Uani 1 1 d . U . . .
H46A H 0.611184 0.620229 -0.083342 0.115 Uiso 1 1 calc GR . . . .
H46B H 0.598611 0.647199 -0.187803 0.115 Uiso 1 1 calc GR . . . .
H46C H 0.571488 0.626319 -0.105287 0.115 Uiso 1 1 calc GR . . . .
C47 C 0.5755(2) 0.4875(2) 0.4983(10) 0.0224(18) Uani 1 1 d . U . . .
H47 H 0.576079 0.487259 0.589462 0.027 Uiso 1 1 calc R . . . .
C48 C 0.5791(2) 0.5163(2) 0.3022(9) 0.026(2) Uani 1 1 d . U . . .
C49 C 0.5750(2) 0.4870(2) 0.2387(8) 0.027(2) Uani 1 1 d . U . . .
H49 H 0.575929 0.486482 0.147567 0.032 Uiso 1 1 calc R . . . .
C50 C 0.5696(2) 0.4582(2) 0.3062(8) 0.026(2) Uani 1 1 d . U . . .
C51 C 0.5567(3) 0.3702(2) 0.2976(8) 0.028(2) Uani 1 1 d . U . . .
C52 C 0.5558(2) 0.3581(2) 0.1711(9) 0.026(2) Uani 1 1 d . U . . .
H52 H 0.554418 0.373152 0.100091 0.031 Uiso 1 1 calc R . . . .
C53 C 0.5570(3) 0.3240(3) 0.1543(9) 0.035(2) Uani 1 1 d D U . . .
C54 C 0.5568(3) 0.3027(2) 0.2647(9) 0.040(3) Uani 1 1 d . U . . .
H54 H 0.556398 0.278898 0.251048 0.048 Uiso 1 1 calc R . . . .
C55 C 0.5573(3) 0.3138(3) 0.3879(9) 0.033(2) Uani 1 1 d . U . . .
C56 C 0.5569(2) 0.3500(2) 0.4036(8) 0.023(2) Uani 1 1 d . U . . .
C57 C 0.5601(3) 0.3079(3) 0.0198(9) 0.042(3) Uani 1 1 d D U . . .
C58 C 0.5521(4) 0.3330(3) -0.0879(10) 0.063(4) Uani 1 1 d . U . . .
H58A H 0.548458 0.320560 -0.168209 0.095 Uiso 1 1 calc GR . . . .
H58B H 0.571198 0.348679 -0.098526 0.095 Uiso 1 1 calc GR . . . .
H58C H 0.531635 0.345810 -0.066185 0.095 Uiso 1 1 calc GR . . . .
C59 C 0.5349(3) 0.2780(3) 0.0080(10) 0.047(3) Uani 1 1 d . U . . .
H59A H 0.541829 0.259704 0.066176 0.070 Uiso 1 1 calc GR . . . .
H59B H 0.534882 0.269578 -0.080522 0.070 Uiso 1 1 calc GR . . . .
H59C H 0.512079 0.285684 0.030983 0.070 Uiso 1 1 calc GR . . . .
C60 C 0.5950(3) 0.2922(3) 0.0011(13) 0.059(3) Uani 1 1 d . U . . .
H60A H 0.598448 0.274274 0.064714 0.088 Uiso 1 1 calc GR . . . .
H60B H 0.612403 0.309723 0.011820 0.088 Uiso 1 1 calc GR . . . .
H60C H 0.596555 0.282614 -0.085492 0.088 Uiso 1 1 calc GR . . . .
C61 C 0.5579(3) 0.2900(3) 0.5058(10) 0.039(2) Uani 1 1 d . U . . .
C62 C 0.5601(3) 0.2525(3) 0.4675(10) 0.049(3) Uani 1 1 d . U . . .
H62A H 0.582281 0.247937 0.428768 0.074 Uiso 1 1 calc GR . . . .
H62B H 0.542188 0.247321 0.405245 0.074 Uiso 1 1 calc GR . . . .
H62C H 0.557188 0.238291 0.543861 0.074 Uiso 1 1 calc GR . . . .
C63 C 0.5259(3) 0.2957(3) 0.5878(11) 0.050(3) Uani 1 1 d . U . . .
H63A H 0.526428 0.280588 0.662422 0.076 Uiso 1 1 calc GR . . . .
H63B H 0.505722 0.290852 0.536123 0.076 Uiso 1 1 calc GR . . . .
H63C H 0.525206 0.319329 0.616975 0.076 Uiso 1 1 calc GR . . . .
C64 C 0.5897(3) 0.2971(3) 0.5823(10) 0.046(3) Uani 1 1 d . U . . .
H64A H 0.609642 0.294189 0.527031 0.069 Uiso 1 1 calc GR . . . .
H64B H 0.591119 0.281184 0.654566 0.069 Uiso 1 1 calc GR . . . .
H64C H 0.589092 0.320343 0.615041 0.069 Uiso 1 1 calc GR . . . .
C25A C 0.5949(9) 0.1666(9) 0.2509(18) 0.073(9) Uani 0.304(19) 1 d D U P B 2
C28A C 0.6204(10) 0.1956(11) 0.237(4) 0.083(14) Uani 0.304(19) 1 d D U P B 2
H28D H 0.609612 0.217003 0.262035 0.125 Uiso 0.304(19) 1 calc GR . P B 2
H28E H 0.628084 0.197026 0.148045 0.125 Uiso 0.304(19) 1 calc GR . P B 2
H28F H 0.639923 0.191332 0.293426 0.125 Uiso 0.304(19) 1 calc GR . P B 2
C27A C 0.5608(10) 0.1774(13) 0.193(5) 0.105(16) Uani 0.304(19) 1 d D U P B 2
H27D H 0.552788 0.159725 0.133836 0.158 Uiso 0.304(19) 1 calc GR . P B 2
H27E H 0.563802 0.198663 0.145206 0.158 Uiso 0.304(19) 1 calc GR . P B 2
H27F H 0.544202 0.180701 0.261287 0.158 Uiso 0.304(19) 1 calc GR . P B 2
C26 C 0.5985(7) 0.1284(6) 0.178(3) 0.109(11) Uani 0.696(19) 1 d D U P B 1
H26D H 0.607421 0.107793 0.218106 0.163 Uiso 0.696(19) 1 calc GR . P B 1
H26E H 0.608419 0.130946 0.091977 0.163 Uiso 0.696(19) 1 calc GR . P B 1
H26F H 0.573777 0.126640 0.170306 0.163 Uiso 0.696(19) 1 calc GR . P B 1
C7A C 0.2946(9) -0.0520(8) 0.736(4) 0.048(6) Uani 0.43(3) 1 d D U P A 2
C10A C 0.2609(10) -0.0699(13) 0.691(3) 0.081(12) Uani 0.43(3) 1 d D U P A 2
H10D H 0.250046 -0.056241 0.623951 0.121 Uiso 0.43(3) 1 calc GR . P A 2
H10E H 0.245471 -0.072291 0.764008 0.121 Uiso 0.43(3) 1 calc GR . P A 2
H10F H 0.266302 -0.092417 0.656403 0.121 Uiso 0.43(3) 1 calc GR . P A 2
C8A C 0.2835(10) -0.0208(10) 0.821(3) 0.050(5) Uani 0.43(3) 1 d D U P A 2
H8AA H 0.301023 -0.016093 0.885106 0.074 Uiso 0.43(3) 1 calc GR . P A 2
H8AB H 0.262055 -0.025975 0.864274 0.074 Uiso 0.43(3) 1 calc GR . P A 2
H8AC H 0.280467 -0.000816 0.765925 0.074 Uiso 0.43(3) 1 calc GR . P A 2
C9A C 0.3134(10) -0.0775(10) 0.827(5) 0.043(6) Uani 0.43(3) 1 d D U P A 2
H9AA H 0.322669 -0.096267 0.776182 0.064 Uiso 0.43(3) 1 calc GR . P A 2
H9AB H 0.297393 -0.086504 0.890558 0.064 Uiso 0.43(3) 1 calc GR . P A 2
H9AC H 0.331918 -0.065795 0.871407 0.064 Uiso 0.43(3) 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 O1 1.901(6) 7_556 ?
Co1 O2 1.898(6) . ?
Co1 N1 1.856(8) 7_556 ?
Co1 N3 1.944(9) 7_556 ?
Co1 N4 1.965(9) . ?
Co1 N6 1.859(8) . ?
O1 C1 1.306(11) . ?
O2 C24 1.271(12) . ?
N1 N2 1.305(11) . ?
N1 C6 1.311(13) . ?
N2 C16 1.406(13) . ?
N3 C15 1.353(12) . ?
N3 C16 1.415(12) . ?
N4 C15 1.313(12) . ?
N4 C18 1.371(13) . ?
N5 N6 1.239(11) . ?
N5 C18 1.384(13) . ?
N6 C19 1.425(13) . ?
C1 C2 1.459(14) . ?
C1 C6 1.430(13) . ?
C2 C3 1.371(15) . ?
C2 C7 1.61(4) . ?
C2 C7A 1.46(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(15) . ?
C4 C5 1.361(14) . ?
C4 C11 1.551(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.453(14) . ?
C7 C8 1.510(19) . ?
C7 C9 1.500(19) . ?
C7 C10 1.503(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.551(18) . ?
C11 C13 1.521(15) . ?
C11 C14 1.541(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.337(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.430(14) . ?
C19 C20 1.411(14) . ?
C19 C24 1.427(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(14) . ?
C21 C22 1.406(15) . ?
C21 C25 1.542(14) . ?
C21 C25A 1.543(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(16) . ?
C23 C24 1.459(14) . ?
C23 C29 1.528(15) . ?
C25 C27 1.530(14) . ?
C25 C28 1.526(13) . ?
C25 C26 1.532(14) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A C25A 1.531(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.581(15) . ?
C29 C31 1.502(16) . ?
C29 C32 1.522(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Co2 O3 1.887(6) 3_566 ?
Co2 O4 1.886(6) . ?
Co2 N7 1.866(7) 3_566 ?
Co2 N9 1.917(8) 3_566 ?
Co2 N10 1.956(8) . ?
Co2 N12 1.861(7) . ?
O3 C33 1.288(10) . ?
O4 C56 1.356(10) . ?
N7 N8 1.296(10) . ?
N7 C38 1.350(11) . ?
N8 C48 1.387(12) . ?
N9 C47 1.371(11) . ?
N9 C48 1.432(11) . ?
N10 C47 1.332(11) . ?
N10 C50 1.390(11) . ?
N11 N12 1.270(10) . ?
N11 C50 1.392(12) . ?
N12 C51 1.394(12) . ?
C33 C34 1.437(13) . ?
C33 C38 1.421(12) . ?
C34 C35 1.378(14) . ?
C34 C39 1.541(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.423(15) . ?
C36 C37 1.387(13) . ?
C36 C43 1.531(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(12) . ?
C39 C40 1.543(16) . ?
C39 C41 1.500(16) . ?
C39 C42 1.543(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.494(18) . ?
C43 C45 1.537(18) . ?
C43 C46 1.576(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C48 C49 1.341(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.353(12) . ?
C51 C52 1.401(12) . ?
C51 C56 1.361(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.359(13) . ?
C53 C54 1.423(13) . ?
C53 C57 1.542(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.355(13) . ?
C55 C56 1.437(13) . ?
C55 C61 1.545(14) . ?
C57 C58 1.528(15) . ?
C57 C59 1.548(14) . ?
C57 C60 1.521(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.535(14) . ?
C61 C63 1.541(15) . ?
C61 C64 1.511(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C25A C28A 1.531(15) . ?
C25A C27A 1.534(15) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C7A C10A 1.58(3) . ?
C7A C8A 1.58(3) . ?
C7A C9A 1.57(3) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N3 165.1(3) 7_556 7_556 ?
O1 Co1 N4 89.4(3) 7_556 . ?
O2 Co1 O1 90.7(3) . 7_556 ?
O2 Co1 N3 89.7(3) . 7_556 ?
O2 Co1 N4 164.6(3) . . ?
N1 Co1 O1 84.0(3) 7_556 7_556 ?
N1 Co1 O2 90.1(3) 7_556 . ?
N1 Co1 N3 81.1(4) 7_556 7_556 ?
N1 Co1 N4 105.2(4) 7_556 . ?
N1 Co1 N6 173.8(4) 7_556 . ?
N3 Co1 N4 94.2(3) 7_556 . ?
N6 Co1 O1 91.4(3) . 7_556 ?
N6 Co1 O2 85.7(3) . . ?
N6 Co1 N3 103.4(4) . 7_556 ?
N6 Co1 N4 78.9(4) . . ?
C1 O1 Co1 111.6(6) . 8_546 ?
C24 O2 Co1 113.3(6) . . ?
N2 N1 Co1 122.9(7) . 8_546 ?
N2 N1 C6 121.3(8) . . ?
C6 N1 Co1 115.2(7) . 8_546 ?
N1 N2 C16 108.3(8) . . ?
C15 N3 Co1 136.1(7) . 8_546 ?
C15 N3 C16 114.0(9) . . ?
C16 N3 Co1 109.9(7) . 8_546 ?
C15 N4 Co1 134.7(8) . . ?
C15 N4 C18 116.8(9) . . ?
C18 N4 Co1 108.5(7) . . ?
N6 N5 C18 107.1(9) . . ?
N5 N6 Co1 125.2(7) . . ?
N5 N6 C19 122.9(8) . . ?
C19 N6 Co1 111.3(6) . . ?
O1 C1 C2 125.0(9) . . ?
O1 C1 C6 116.5(9) . . ?
C6 C1 C2 118.5(9) . . ?
C1 C2 C7 120.0(11) . . ?
C3 C2 C1 115.2(9) . . ?
C3 C2 C7 124.6(11) . . ?
C3 C2 C7A 128.0(14) . . ?
C7A C2 C1 115.2(13) . . ?
C2 C3 H3 116.5 . . ?
C2 C3 C4 127.0(10) . . ?
C4 C3 H3 116.5 . . ?
C3 C4 C11 118.9(9) . . ?
C5 C4 C3 119.2(10) . . ?
C5 C4 C11 121.8(10) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(10) . . ?
C6 C5 H5 120.9 . . ?
N1 C6 C1 112.4(8) . . ?
N1 C6 C5 126.1(9) . . ?
C1 C6 C5 121.5(9) . . ?
C8 C7 C2 101.5(17) . . ?
C9 C7 C2 108(2) . . ?
C9 C7 C8 111.6(14) . . ?
C9 C7 C10 111.8(14) . . ?
C10 C7 C2 112(2) . . ?
C10 C7 C8 111.8(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 107.2(10) . . ?
C13 C11 C4 111.4(10) . . ?
C13 C11 C12 108.8(10) . . ?
C13 C11 C14 105.8(12) . . ?
C14 C11 C4 111.0(9) . . ?
C14 C11 C12 112.7(11) . . ?
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 . . ?
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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15 116.2 . . ?
N4 C15 N3 127.6(10) . . ?
N4 C15 H15 116.2 . . ?
N2 C16 N3 117.6(9) . . ?
C17 C16 N2 118.8(9) . . ?
C17 C16 N3 123.6(10) . . ?
C16 C17 H17 121.8 . . ?
C16 C17 C18 116.5(10) . . ?
C18 C17 H17 121.8 . . ?
N4 C18 N5 119.8(9) . . ?
N4 C18 C17 121.4(10) . . ?
N5 C18 C17 118.7(9) . . ?
N6 C19 C24 112.1(8) . . ?
C20 C19 N6 122.4(9) . . ?
C20 C19 C24 125.5(10) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.1(10) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 C22 118.9(9) . . ?
C20 C21 C25 122.0(10) . . ?
C20 C21 C25A 114.2(15) . . ?
C22 C21 C25 118.7(10) . . ?
C22 C21 C25A 124.7(15) . . ?
C21 C22 H22 117.1 . . ?
C23 C22 C21 125.7(9) . . ?
C23 C22 H22 117.1 . . ?
C22 C23 C24 117.5(9) . . ?
C22 C23 C29 126.2(9) . . ?
C24 C23 C29 116.2(9) . . ?
O2 C24 C19 117.2(9) . . ?
O2 C24 C23 127.6(9) . . ?
C19 C24 C23 115.2(9) . . ?
C27 C25 C21 105.2(13) . . ?
C27 C25 C26 109.5(9) . . ?
C28 C25 C21 113.0(13) . . ?
C28 C25 C27 109.9(9) . . ?
C28 C25 C26 110.1(9) . . ?
C26 C25 C21 109.0(16) . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C30 111.0(9) . . ?
C31 C29 C23 110.4(9) . . ?
C31 C29 C30 108.3(9) . . ?
C31 C29 C32 114.0(11) . . ?
C32 C29 C23 108.6(9) . . ?
C32 C29 C30 104.3(10) . . ?
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 . . ?
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 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 Co2 N9 164.4(3) 3_566 3_566 ?
O3 Co2 N10 89.6(3) 3_566 . ?
O4 Co2 O3 90.1(3) . 3_566 ?
O4 Co2 N9 89.9(3) . 3_566 ?
O4 Co2 N10 165.6(3) . . ?
N7 Co2 O3 83.8(3) 3_566 3_566 ?
N7 Co2 O4 88.8(3) 3_566 . ?
N7 Co2 N9 80.6(3) 3_566 3_566 ?
N7 Co2 N10 105.5(3) 3_566 . ?
N9 Co2 N10 94.3(3) 3_566 . ?
N12 Co2 O3 92.0(3) . 3_566 ?
N12 Co2 O4 85.9(3) . . ?
N12 Co2 N7 173.3(3) . 3_566 ?
N12 Co2 N9 103.5(3) . 3_566 ?
N12 Co2 N10 79.7(3) . . ?
C33 O3 Co2 112.8(6) . 4_656 ?
C56 O4 Co2 109.5(5) . . ?
N8 N7 Co2 122.4(6) . 4_656 ?
N8 N7 C38 122.4(7) . . ?
C38 N7 Co2 114.6(6) . 4_656 ?
N7 N8 C48 109.5(8) . . ?
C47 N9 Co2 135.5(6) . 4_656 ?
C47 N9 C48 113.2(8) . . ?
C48 N9 Co2 111.3(6) . 4_656 ?
C47 N10 Co2 132.7(6) . . ?
C47 N10 C50 117.0(8) . . ?
C50 N10 Co2 110.2(6) . . ?
N12 N11 C50 109.1(7) . . ?
N11 N12 Co2 123.3(6) . . ?
N11 N12 C51 123.0(7) . . ?
C51 N12 Co2 112.4(6) . . ?
O3 C33 C34 124.5(8) . . ?
O3 C33 C38 117.6(8) . . ?
C38 C33 C34 118.0(8) . . ?
C33 C34 C39 119.8(8) . . ?
C35 C34 C33 116.7(8) . . ?
C35 C34 C39 123.4(9) . . ?
C34 C35 H35 117.5 . . ?
C34 C35 C36 125.1(9) . . ?
C36 C35 H35 117.5 . . ?
C35 C36 C43 118.8(9) . . ?
C37 C36 C35 117.5(9) . . ?
C37 C36 C43 123.6(9) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.3(9) . . ?
C38 C37 H37 120.3 . . ?
N7 C38 C33 111.1(7) . . ?
N7 C38 C37 125.4(8) . . ?
C37 C38 C33 123.4(8) . . ?
C34 C39 C40 109.0(9) . . ?
C34 C39 C42 110.0(9) . . ?
C41 C39 C34 108.6(9) . . ?
C41 C39 C40 109.7(9) . . ?
C41 C39 C42 108.5(11) . . ?
C42 C39 C40 111.0(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 C45 106.9(10) . . ?
C36 C43 C46 109.8(9) . . ?
C44 C43 C36 111.8(11) . . ?
C44 C43 C45 109.9(12) . . ?
C44 C43 C46 110.1(11) . . ?
C45 C43 C46 108.3(12) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 H47 116.9 . . ?
N10 C47 N9 126.2(9) . . ?
N10 C47 H47 116.9 . . ?
N8 C48 N9 115.8(8) . . ?
C49 C48 N8 121.3(8) . . ?
C49 C48 N9 122.8(9) . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 119.1(9) . . ?
C50 C49 H49 120.5 . . ?
N10 C50 N11 117.3(8) . . ?
C49 C50 N10 121.6(9) . . ?
C49 C50 N11 121.1(8) . . ?
N12 C51 C52 123.1(8) . . ?
C56 C51 N12 112.5(8) . . ?
C56 C51 C52 124.3(9) . . ?
C51 C52 H52 121.4 . . ?
C53 C52 C51 117.2(9) . . ?
C53 C52 H52 121.4 . . ?
C52 C53 C54 118.7(9) . . ?
C52 C53 C57 121.7(9) . . ?
C54 C53 C57 119.5(8) . . ?
C53 C54 H54 117.4 . . ?
C55 C54 C53 125.1(9) . . ?
C55 C54 H54 117.4 . . ?
C54 C55 C56 115.3(9) . . ?
C54 C55 C61 123.9(9) . . ?
C56 C55 C61 120.9(8) . . ?
O4 C56 C51 118.9(8) . . ?
O4 C56 C55 121.7(8) . . ?
C51 C56 C55 119.3(8) . . ?
C53 C57 C59 109.5(8) . . ?
C58 C57 C53 112.7(9) . . ?
C58 C57 C59 107.7(9) . . ?
C60 C57 C53 110.8(9) . . ?
C60 C57 C58 110.8(10) . . ?
C60 C57 C59 105.0(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C55 112.3(8) . . ?
C62 C61 C63 109.3(9) . . ?
C63 C61 C55 109.7(9) . . ?
C64 C61 C55 108.8(9) . . ?
C64 C61 C62 105.6(8) . . ?
C64 C61 C63 111.2(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C26A C25A C21 106(4) . . ?
C26A C25A C28A 109.6(12) . . ?
C26A C25A C27A 109.3(12) . . ?
C28A C25A C21 112(3) . . ?
C28A C25A C27A 109.4(12) . . ?
C27A C25A C21 111(3) . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C2 C7A C10A 109(2) . . ?
C2 C7A C8A 113(2) . . ?
C2 C7A C9A 114(3) . . ?
C10A C7A C8A 106.6(19) . . ?
C9A C7A C10A 106.9(19) . . ?
C9A C7A C8A 107.1(19) . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 177.4(9) 8_546 . . . ?
Co1 O1 C1 C6 -0.6(11) 8_546 . . . ?
Co1 O2 C24 C19 -7.3(12) . . . . ?
Co1 O2 C24 C23 173.6(9) . . . . ?
Co1 N1 N2 C16 5.0(11) 8_546 . . . ?
Co1 N1 C6 C1 -5.4(12) 8_546 . . . ?
Co1 N1 C6 C5 174.8(9) 8_546 . . . ?
Co1 N3 C15 N4 179.9(7) 8_546 . . . ?
Co1 N3 C16 N2 -2.2(11) 8_546 . . . ?
Co1 N3 C16 C17 178.7(8) 8_546 . . . ?
Co1 N4 C15 N3 178.3(7) . . . . ?
Co1 N4 C18 N5 4.1(12) . . . . ?
Co1 N4 C18 C17 -177.4(8) . . . . ?
Co1 N6 C19 C20 -178.5(9) . . . . ?
Co1 N6 C19 C24 -1.9(11) . . . . ?
O1 Co1 O2 C24 -86.5(7) 7_556 . . . ?
O1 Co1 N6 N5 -82.2(8) 7_556 . . . ?
O1 Co1 N6 C19 89.2(7) 7_556 . . . ?
O1 C1 C2 C3 174.2(10) . . . . ?
O1 C1 C2 C7 -10.6(19) . . . . ?
O1 C1 C2 C7A 8(2) . . . . ?
O1 C1 C6 N1 3.9(14) . . . . ?
O1 C1 C6 C5 -176.3(10) . . . . ?
O2 Co1 N6 N5 -172.8(9) . . . . ?
O2 Co1 N6 C19 -1.4(7) . . . . ?
N1 Co1 O2 C24 -170.6(7) 7_556 . . . ?
N1 N2 C16 N3 -1.4(12) . . . . ?
N1 N2 C16 C17 177.7(9) . . . . ?
N2 N1 C6 C1 -176.5(9) . . . . ?
N2 N1 C6 C5 3.7(17) . . . . ?
N2 C16 C17 C18 -177.1(9) . . . . ?
N3 Co1 O2 C24 108.4(7) 7_556 . . . ?
N3 Co1 N6 N5 98.6(8) 7_556 . . . ?
N3 Co1 N6 C19 -90.0(7) 7_556 . . . ?
N3 C16 C17 C18 1.9(15) . . . . ?
N4 Co1 O2 C24 3.6(15) . . . . ?
N4 Co1 N6 N5 6.9(8) . . . . ?
N4 Co1 N6 C19 178.3(7) . . . . ?
N5 N6 C19 C20 -6.9(17) . . . . ?
N5 N6 C19 C24 169.7(9) . . . . ?
N6 Co1 O2 C24 4.9(7) . . . . ?
N6 N5 C18 N4 0.6(13) . . . . ?
N6 N5 C18 C17 -178.1(9) . . . . ?
N6 C19 C20 C21 175.7(11) . . . . ?
N6 C19 C24 O2 6.2(14) . . . . ?
N6 C19 C24 C23 -174.6(9) . . . . ?
C1 C2 C3 C4 7.4(19) . . . . ?
C1 C2 C7 C8 74.6(15) . . . . ?
C1 C2 C7 C9 -42.7(17) . . . . ?
C1 C2 C7 C10 -166.0(13) . . . . ?
C1 C2 C7A C10A 168.3(18) . . . . ?
C1 C2 C7A C8A 50(2) . . . . ?
C1 C2 C7A C9A -73(2) . . . . ?
C2 C1 C6 N1 -174.2(10) . . . . ?
C2 C1 C6 C5 5.6(16) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C2 C3 C4 C11 -179.0(12) . . . . ?
C3 C2 C7 C8 -110.7(16) . . . . ?
C3 C2 C7 C9 132.0(15) . . . . ?
C3 C2 C7 C10 9(2) . . . . ?
C3 C2 C7A C10A 4(3) . . . . ?
C3 C2 C7A C8A -114(2) . . . . ?
C3 C2 C7A C9A 123(2) . . . . ?
C3 C4 C5 C6 0.7(18) . . . . ?
C3 C4 C11 C12 -64.9(14) . . . . ?
C3 C4 C11 C13 54.0(16) . . . . ?
C3 C4 C11 C14 171.6(12) . . . . ?
C4 C5 C6 N1 177.9(11) . . . . ?
C4 C5 C6 C1 -1.9(17) . . . . ?
C5 C4 C11 C12 120.0(13) . . . . ?
C5 C4 C11 C13 -121.0(13) . . . . ?
C5 C4 C11 C14 -3.4(18) . . . . ?
C6 N1 N2 C16 175.4(9) . . . . ?
C6 C1 C2 C3 -7.8(16) . . . . ?
C6 C1 C2 C7 167.4(13) . . . . ?
C6 C1 C2 C7A -174.5(17) . . . . ?
C7 C2 C3 C4 -167.5(15) . . . . ?
C11 C4 C5 C6 175.7(11) . . . . ?
C15 N3 C16 N2 178.5(8) . . . . ?
C15 N3 C16 C17 -0.5(14) . . . . ?
C15 N4 C18 N5 -177.9(8) . . . . ?
C15 N4 C18 C17 0.7(14) . . . . ?
C16 N3 C15 N4 -1.1(14) . . . . ?
C16 C17 C18 N4 -2.0(15) . . . . ?
C16 C17 C18 N5 176.6(9) . . . . ?
C18 N4 C15 N3 1.0(14) . . . . ?
C18 N5 N6 Co1 -6.0(11) . . . . ?
C18 N5 N6 C19 -176.5(9) . . . . ?
C19 C20 C21 C22 -2.2(19) . . . . ?
C19 C20 C21 C25 170.3(12) . . . . ?
C19 C20 C21 C25A -166.3(19) . . . . ?
C20 C19 C24 O2 -177.3(11) . . . . ?
C20 C19 C24 C23 1.9(17) . . . . ?
C20 C21 C22 C23 3.6(19) . . . . ?
C20 C21 C25 C27 100.2(15) . . . . ?
C20 C21 C25 C28 -139.9(13) . . . . ?
C20 C21 C25 C26 -17.1(18) . . . . ?
C20 C21 C25A C26A -71(2) . . . . ?
C20 C21 C25A C28A 170(2) . . . . ?
C20 C21 C25A C27A 48(3) . . . . ?
C21 C22 C23 C24 -2.1(17) . . . . ?
C21 C22 C23 C29 179.0(11) . . . . ?
C22 C21 C25 C27 -87.3(15) . . . . ?
C22 C21 C25 C28 32.6(17) . . . . ?
C22 C21 C25 C26 155.4(13) . . . . ?
C22 C21 C25A C26A 126(2) . . . . ?
C22 C21 C25A C28A 7(3) . . . . ?
C22 C21 C25A C27A -115(2) . . . . ?
C22 C23 C24 O2 178.5(10) . . . . ?
C22 C23 C24 C19 -0.7(14) . . . . ?
C22 C23 C29 C30 0.3(15) . . . . ?
C22 C23 C29 C31 120.4(12) . . . . ?
C22 C23 C29 C32 -113.9(13) . . . . ?
C24 C19 C20 C21 -0.5(19) . . . . ?
C24 C23 C29 C30 -178.7(9) . . . . ?
C24 C23 C29 C31 -58.6(12) . . . . ?
C24 C23 C29 C32 67.1(13) . . . . ?
C25 C21 C22 C23 -169.1(12) . . . . ?
C29 C23 C24 O2 -2.5(16) . . . . ?
C29 C23 C24 C19 178.4(9) . . . . ?
Co2 O3 C33 C34 -177.8(7) 4_656 . . . ?
Co2 O3 C33 C38 1.3(10) 4_656 . . . ?
Co2 O4 C56 C51 -8.1(10) . . . . ?
Co2 O4 C56 C55 170.8(7) . . . . ?
Co2 N7 N8 C48 7.8(10) 4_656 . . . ?
Co2 N7 C38 C33 -2.6(10) 4_656 . . . ?
Co2 N7 C38 C37 179.7(9) 4_656 . . . ?
Co2 N9 C47 N10 178.7(6) 4_656 . . . ?
Co2 N9 C48 N8 0.5(10) 4_656 . . . ?
Co2 N9 C48 C49 177.9(7) 4_656 . . . ?
Co2 N10 C47 N9 177.5(6) . . . . ?
Co2 N10 C50 N11 2.0(10) . . . . ?
Co2 N10 C50 C49 -176.7(7) . . . . ?
Co2 N12 C51 C52 -174.5(8) . . . . ?
Co2 N12 C51 C56 2.5(10) . . . . ?
O3 Co2 O4 C56 -84.7(6) 3_566 . . . ?
O3 Co2 N12 N11 -83.1(8) 3_566 . . . ?
O3 Co2 N12 C51 84.4(6) 3_566 . . . ?
O3 C33 C34 C35 -179.0(9) . . . . ?
O3 C33 C34 C39 -3.0(15) . . . . ?
O3 C33 C38 N7 0.9(12) . . . . ?
O3 C33 C38 C37 178.5(9) . . . . ?
O4 Co2 N12 N11 -173.0(8) . . . . ?
O4 Co2 N12 C51 -5.5(6) . . . . ?
N7 Co2 O4 C56 -168.5(6) 3_566 . . . ?
N7 N8 C48 N9 -4.9(11) . . . . ?
N7 N8 C48 C49 177.6(9) . . . . ?
N8 N7 C38 C33 -173.9(8) . . . . ?
N8 N7 C38 C37 8.5(16) . . . . ?
N8 C48 C49 C50 -177.7(9) . . . . ?
N9 Co2 O4 C56 110.9(6) 3_566 . . . ?
N9 Co2 N12 N11 98.1(8) 3_566 . . . ?
N9 Co2 N12 C51 -94.4(7) 3_566 . . . ?
N9 C48 C49 C50 5.0(15) . . . . ?
N10 Co2 O4 C56 3.9(14) . . . . ?
N10 Co2 N12 N11 6.1(7) . . . . ?
N10 Co2 N12 C51 173.6(7) . . . . ?
N11 N12 C51 C52 -7.0(15) . . . . ?
N11 N12 C51 C56 170.0(9) . . . . ?
N12 Co2 O4 C56 7.3(6) . . . . ?
N12 N11 C50 N10 2.3(12) . . . . ?
N12 N11 C50 C49 -179.0(9) . . . . ?
N12 C51 C52 C53 173.2(9) . . . . ?
N12 C51 C56 O4 3.8(13) . . . . ?
N12 C51 C56 C55 -175.1(8) . . . . ?
C33 C34 C35 C36 -1.3(16) . . . . ?
C33 C34 C39 C40 -58.6(12) . . . . ?
C33 C34 C39 C41 60.9(13) . . . . ?
C33 C34 C39 C42 179.5(11) . . . . ?
C34 C33 C38 N7 -180.0(8) . . . . ?
C34 C33 C38 C37 -2.3(15) . . . . ?
C34 C35 C36 C37 0.9(18) . . . . ?
C34 C35 C36 C43 176.8(11) . . . . ?
C35 C34 C39 C40 117.2(11) . . . . ?
C35 C34 C39 C41 -123.3(11) . . . . ?
C35 C34 C39 C42 -4.7(17) . . . . ?
C35 C36 C37 C38 -1.2(17) . . . . ?
C35 C36 C43 C44 49.1(16) . . . . ?
C35 C36 C43 C45 -71.2(15) . . . . ?
C35 C36 C43 C46 171.6(11) . . . . ?
C36 C37 C38 N7 179.3(10) . . . . ?
C36 C37 C38 C33 2.0(17) . . . . ?
C37 C36 C43 C44 -135.4(13) . . . . ?
C37 C36 C43 C45 104.4(14) . . . . ?
C37 C36 C43 C46 -12.9(17) . . . . ?
C38 N7 N8 C48 178.4(8) . . . . ?
C38 C33 C34 C35 1.9(14) . . . . ?
C38 C33 C34 C39 177.9(9) . . . . ?
C39 C34 C35 C36 -177.2(11) . . . . ?
C43 C36 C37 C38 -176.8(11) . . . . ?
C47 N9 C48 N8 179.2(7) . . . . ?
C47 N9 C48 C49 -3.4(13) . . . . ?
C47 N10 C50 N11 179.4(7) . . . . ?
C47 N10 C50 C49 0.8(13) . . . . ?
C48 N9 C47 N10 0.4(12) . . . . ?
C48 C49 C50 N10 -3.6(14) . . . . ?
C48 C49 C50 N11 177.8(9) . . . . ?
C50 N10 C47 N9 0.8(13) . . . . ?
C50 N11 N12 Co2 -6.3(10) . . . . ?
C50 N11 N12 C51 -172.5(8) . . . . ?
C51 C52 C53 C54 4.0(15) . . . . ?
C51 C52 C53 C57 -173.3(10) . . . . ?
C52 C51 C56 O4 -179.1(9) . . . . ?
C52 C51 C56 C55 2.0(16) . . . . ?
C52 C53 C54 C55 -3.5(17) . . . . ?
C52 C53 C57 C58 -15.4(15) . . . . ?
C52 C53 C57 C59 -135.2(10) . . . . ?
C52 C53 C57 C60 109.4(11) . . . . ?
C53 C54 C55 C56 1.8(17) . . . . ?
C53 C54 C55 C61 -178.5(10) . . . . ?
C54 C53 C57 C58 167.4(11) . . . . ?
C54 C53 C57 C59 47.6(14) . . . . ?
C54 C53 C57 C60 -67.8(13) . . . . ?
C54 C55 C56 O4 -179.9(9) . . . . ?
C54 C55 C56 C51 -1.0(15) . . . . ?
C54 C55 C61 C62 3.2(15) . . . . ?
C54 C55 C61 C63 -118.5(12) . . . . ?
C54 C55 C61 C64 119.7(12) . . . . ?
C56 C51 C52 C53 -3.5(16) . . . . ?
C56 C55 C61 C62 -177.1(9) . . . . ?
C56 C55 C61 C63 61.2(12) . . . . ?
C56 C55 C61 C64 -60.7(12) . . . . ?
C57 C53 C54 C55 173.8(11) . . . . ?
C61 C55 C56 O4 0.4(14) . . . . ?
C61 C55 C56 C51 179.3(9) . . . . ?
C25A C21 C22 C23 166(2) . . . . ?
C7A C2 C3 C4 172(2) . . . . ?

# end Validation Reply Form
_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.020 407 107 ' '
2 0.002 0.484 0.747 3912 996 ' '
3 0.020 0.157 0.256 12 0 ' '
4 0.157 0.980 0.744 12 0 ' '
5 0.500 0.500 0.983 407 107 ' '
6 0.343 0.520 0.244 13 0 ' '
7 0.480 0.343 0.756 12 0 ' '
8 0.520 0.657 0.756 12 0 ' '
9 0.657 0.480 0.244 12 0 ' '
10 0.843 0.020 0.744 13 0 ' '
11 0.980 0.843 0.256 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id NB-11-2-24
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(3)
2 0.012(10)
3 0.39(3)
4 -0.000(10)

_vrf_PLAT213_ml021_sq            
;
PROBLEM: Atom C28A            has ADP max/min Ratio .....        4.2 oblate
RESPONSE: C28A is aprt of a disordered methyl group.  This, combined with
the weak scattering makes modeling this particular C atom difficult.
;
_vrf_PLAT341_ml021_sq            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01535 Ang.  
RESPONSE: This was a very weakly scattering crystal, with little data despite
using 120 second exposures.
;
_vrf_PLAT413_ml021_sq            
;
PROBLEM: Short Inter XH3 .. XHn     H14A     ..H27F     .       1.69 Ang.  
RESPONSE: C27 is part of a disordered methyl carbon.
;
# start Validation Reply Form
_vrf_THETM01_ml021_sq            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite using 120 second exposures there was no useable data
beyond 0.93A.
;
