# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_zz2-017-dcm-hex-4-iirwg
_database_code_depnum_ccdc_archive 'CCDC 2287379'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C28 H30 Co N4 O2), 1.5(C H2 Cl2), 2(C24 H20 B)'
_chemical_formula_sum            'C105.50 H103 B2 Cl3 Co2 N8 O4'
_chemical_formula_weight         1792.78
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.769(3)
_cell_length_b                   15.187(3)
_cell_length_c                   21.191(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.73(3)
_cell_angle_gamma                90
_cell_volume                     4551.9(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1417
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      1.05
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1878
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            80343
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         32.214
_diffrn_reflns_theta_min         1.500
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71092
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.807
_reflns_number_gt                19601
_reflns_number_total             26377
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(2)
_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     1141
_refine_ls_number_reflns         26377
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1317P)²+1.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2286
_refine_special_details          
;
 Refined as a 2-component inversion twin. 
 
 The possibility of the space group  being P21/c, rather than twinned P21 was
 investigated. Although a solution was possible in P21/c, there were a large
 number of reflections that should have been systematically absent but were
 not, many with I > 15 sig(I). The Rint value was higher (6.15%) and the Rvalue
 did not refine to below 10.24%. In P21 the value of the twin component was 
 0.40(2) while there were differences in the occupancies of he dichloromethane
 molecule. Molecule 1 was fully occupied while molecule 2 was only partly
 occupied with the occupancy factor refining to be close to 0.5; for convenience
 the occupancy factor was fixed at 0.5.
  
 The t-Butyldioxolene ligands appeared to be slightly disordered.  Attempts to
 model the disorder were not successful 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(2)
 0.40(2)
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
3. Restrained distances
 C53-Cl1 = C53-Cl2
 1.77 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C53: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Cl1 \\sim Cl2: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C53(0.5) H53A(0.5) H53B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B), C69(H69A,H69B), C70(H70A,
 H70B), C76(H76A,H76B), C53(H53A,H53B), C106(H10D,H10E)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C56(H56),
  C57(H57), C59(H59), C64(H64), C65(H65), C66(H66), C67(H67), C72(H72),
 C73(H73), C74(H74), C75(H75), C78(H78), C79(H79), C80(H80), C81(H81), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C83(H83), C84(H84), C85(H85),
 C86(H86), C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C95(H95),
  C96(H96), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102), C103(H103),
 C104(H104), C105(H105)
6.c Idealised Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C63(H63A,H63B,H63C)
;
_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 0.39370(6) 0.71707(6) 0.49208(4) 0.0475(2) Uani 1 1 d . . . . .
N1 N 0.2663(4) 0.6985(4) 0.4936(2) 0.0481(12) Uani 1 1 d . . . . .
N2 N 0.3944(4) 0.5987(4) 0.4608(3) 0.0496(13) Uani 1 1 d . . . . .
N3 N 0.3844(4) 0.8409(4) 0.5067(3) 0.0497(13) Uani 1 1 d . . . . .
N4 N 0.3412(5) 0.7491(4) 0.3983(3) 0.0620(17) Uani 1 1 d . . . . .
O1 O 0.4408(3) 0.6903(3) 0.58186(19) 0.0450(9) Uani 1 1 d . . . . .
O2 O 0.5190(4) 0.7332(3) 0.4884(2) 0.0578(12) Uani 1 1 d . . . . .
C1 C 0.5377(5) 0.6992(5) 0.5997(3) 0.0506(15) Uani 1 1 d . . . . .
C2 C 0.5783(5) 0.7208(5) 0.5475(3) 0.0563(16) Uani 1 1 d . . . . .
C3 C 0.6745(6) 0.7264(7) 0.5639(4) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.703687 0.737658 0.530133 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7311(7) 0.7162(11) 0.6282(4) 0.124(5) Uani 1 1 d . . . . .
H4 H 0.798035 0.718479 0.637953 0.149 Uiso 1 1 calc R U . . .
C5 C 0.6886(5) 0.7024(11) 0.6785(3) 0.114(5) Uani 1 1 d . . . . .
C6 C 0.5902(5) 0.6917(8) 0.6640(4) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.561344 0.679610 0.697786 0.096 Uiso 1 1 calc R U . . .
C7 C 0.7495(5) 0.7223(7) 0.7476(4) 0.070(2) Uani 1 1 d . . . . .
C8 C 0.8350(7) 0.6633(9) 0.7559(6) 0.099(3) Uani 1 1 d . . . . .
H8A H 0.814034 0.602304 0.745773 0.149 Uiso 1 1 calc R U . . .
H8B H 0.875569 0.666888 0.801409 0.149 Uiso 1 1 calc R U . . .
H8C H 0.870512 0.682473 0.725781 0.149 Uiso 1 1 calc R U . . .
C9 C 0.7769(9) 0.8172(10) 0.7644(6) 0.120(5) Uani 1 1 d . . . . .
H9A H 0.810551 0.839885 0.734154 0.180 Uiso 1 1 calc R U . . .
H9B H 0.818006 0.820902 0.809767 0.180 Uiso 1 1 calc R U . . .
H9C H 0.719779 0.852384 0.760128 0.180 Uiso 1 1 calc R U . . .
C10 C 0.7026(8) 0.6910(9) 0.8001(5) 0.103(4) Uani 1 1 d . U . . .
H10A H 0.644036 0.724015 0.795325 0.154 Uiso 1 1 calc R U . . .
H10B H 0.745922 0.700996 0.844168 0.154 Uiso 1 1 calc R U . . .
H10C H 0.688154 0.628003 0.794107 0.154 Uiso 1 1 calc R U . . .
C11 C 0.2401(4) 0.6728(5) 0.5467(3) 0.0510(15) Uani 1 1 d . . . . .
H11 H 0.287115 0.667834 0.587992 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1487(5) 0.6537(7) 0.5434(3) 0.0611(19) Uani 1 1 d . . . . .
H12 H 0.132064 0.631160 0.580391 0.073 Uiso 1 1 calc R U . . .
C13 C 0.0783(5) 0.6694(7) 0.4812(4) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.013330 0.662510 0.478372 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1036(5) 0.6944(6) 0.4253(4) 0.064(2) Uani 1 1 d . . . . .
H14 H 0.058021 0.700639 0.383556 0.077 Uiso 1 1 calc R U . . .
C15 C 0.1964(5) 0.7093(5) 0.4339(3) 0.0531(15) Uani 1 1 d . . . . .
C16 C 0.2339(5) 0.7435(6) 0.3783(3) 0.0608(19) Uani 1 1 d . . . . .
H16A H 0.212300 0.703948 0.339744 0.073 Uiso 1 1 calc R U . . .
H16B H 0.207210 0.802676 0.364872 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3871(7) 0.6827(5) 0.3636(4) 0.075(3) Uani 1 1 d . . . . .
H17A H 0.352169 0.680166 0.316185 0.090 Uiso 1 1 calc R U . . .
H17B H 0.453171 0.700246 0.367916 0.090 Uiso 1 1 calc R U . . .
C18 C 0.3853(5) 0.5936(5) 0.3950(3) 0.0503(15) Uani 1 1 d . . . . .
C19 C 0.4021(4) 0.5275(5) 0.4971(3) 0.0464(14) Uani 1 1 d . . . . .
H19 H 0.409211 0.531898 0.542996 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3995(5) 0.4415(5) 0.4660(4) 0.0565(17) Uani 1 1 d . . . . .
H20 H 0.403674 0.389002 0.491109 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3911(5) 0.4377(5) 0.4012(4) 0.0566(17) Uani 1 1 d . . . . .
H21 H 0.389716 0.381950 0.380657 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3846(5) 0.5105(5) 0.3651(3) 0.0562(17) Uani 1 1 d . . . . .
H22 H 0.379512 0.506500 0.319467 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3787(7) 0.8397(5) 0.3950(4) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.445418 0.836670 0.394369 0.078 Uiso 1 1 calc R U . . .
H23B H 0.341441 0.869523 0.354261 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3719(6) 0.8898(5) 0.4539(4) 0.0557(17) Uani 1 1 d . . . . .
C25 C 0.3845(5) 0.8779(5) 0.5652(3) 0.0509(15) Uani 1 1 d . . . . .
H25 H 0.390609 0.842275 0.603114 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3753(5) 0.9698(5) 0.5685(3) 0.0539(16) Uani 1 1 d . . . . .
H26 H 0.376748 0.997178 0.609083 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3642(5) 1.0204(5) 0.5122(4) 0.0625(19) Uani 1 1 d . . . . .
H27 H 0.358352 1.082490 0.514473 0.075 Uiso 1 1 calc R U . . .
C28 C 0.3618(6) 0.9821(5) 0.4544(5) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.353460 1.015976 0.415463 0.081 Uiso 1 1 calc R U . . .
Co2 Co 0.39218(5) 0.29905(5) -0.00941(4) 0.03946(19) Uani 1 1 d . . . . .
N5 N 0.2650(3) 0.3174(3) -0.0084(2) 0.0384(10) Uani 1 1 d . . . . .
N6 N 0.3817(3) 0.1746(4) 0.0065(2) 0.0410(10) Uani 1 1 d . . . . .
N7 N 0.3963(3) 0.4175(3) -0.0403(2) 0.0389(10) Uani 1 1 d . . . . .
N8 N 0.3391(3) 0.2701(4) -0.1024(2) 0.0430(11) Uani 1 1 d . . . . .
O3 O 0.4429(3) 0.3251(3) 0.07988(18) 0.0422(9) Uani 1 1 d . . . . .
O4 O 0.5155(3) 0.2833(3) -0.01515(18) 0.0427(9) Uani 1 1 d . . . . .
C54 C 0.5343(4) 0.3124(4) 0.0965(3) 0.0413(12) Uani 1 1 d . . . . .
C55 C 0.5747(4) 0.2937(5) 0.0461(3) 0.0421(11) Uani 1 1 d . . . . .
C56 C 0.6718(4) 0.2804(4) 0.0592(3) 0.0411(11) Uani 1 1 d . . . . .
H56 H 0.699102 0.268566 0.024670 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7273(3) 0.2851(3) 0.1242(3) 0.0370(9) Uani 1 1 d . . . . .
H57 H 0.793699 0.277032 0.133664 0.044 Uiso 1 1 calc R U . . .
C58 C 0.6889(3) 0.3013(3) 0.1768(3) 0.0370(9) Uani 1 1 d . . . . .
C59 C 0.5921(3) 0.3158(3) 0.1614(2) 0.0368(10) Uani 1 1 d . . . . .
H59 H 0.564694 0.328272 0.195807 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7536(4) 0.3001(4) 0.2481(3) 0.0468(12) Uani 1 1 d . . . . .
C61 C 0.7891(5) 0.2051(5) 0.2639(3) 0.0586(16) Uani 1 1 d . . . . .
H61A H 0.735041 0.165940 0.260286 0.088 Uiso 1 1 calc R U . . .
H61B H 0.831848 0.202421 0.308775 0.088 Uiso 1 1 calc R U . . .
H61C H 0.822871 0.186289 0.232586 0.088 Uiso 1 1 calc R U . . .
C62 C 0.8392(4) 0.3619(6) 0.2567(3) 0.0559(16) Uani 1 1 d . . . . .
H62A H 0.879105 0.340004 0.230272 0.084 Uiso 1 1 calc R U . . .
H62B H 0.876051 0.363506 0.303248 0.084 Uiso 1 1 calc R U . . .
H62C H 0.816947 0.421283 0.242070 0.084 Uiso 1 1 calc R U . . .
C63 C 0.7004(4) 0.3261(5) 0.2970(3) 0.0467(13) Uani 1 1 d . . . . .
H63A H 0.676157 0.386258 0.287601 0.070 Uiso 1 1 calc R U . . .
H63B H 0.743326 0.323419 0.341884 0.070 Uiso 1 1 calc R U . . .
H63C H 0.647508 0.285525 0.293069 0.070 Uiso 1 1 calc R U . . .
C64 C 0.2400(4) 0.3491(4) 0.0444(3) 0.0439(13) Uani 1 1 d . . . . .
H64 H 0.286941 0.357280 0.085374 0.053 Uiso 1 1 calc R U . . .
C65 C 0.1465(4) 0.3695(6) 0.0388(3) 0.0575(17) Uani 1 1 d . . . . .
H65 H 0.130105 0.391046 0.076189 0.069 Uiso 1 1 calc R U . . .
C66 C 0.0799(4) 0.3593(6) -0.0176(3) 0.0575(16) Uani 1 1 d . . . . .
H66 H 0.015997 0.374485 -0.021693 0.069 Uiso 1 1 calc R U . . .
C67 C 0.1058(4) 0.3264(5) -0.0697(3) 0.0538(16) Uani 1 1 d . . . . .
H67 H 0.058808 0.316412 -0.110370 0.065 Uiso 1 1 calc R U . . .
C68 C 0.2008(4) 0.3069(5) -0.0644(3) 0.0455(13) Uani 1 1 d . . . . .
C69 C 0.2347(4) 0.2751(5) -0.1201(3) 0.0487(14) Uani 1 1 d . . . . .
H69A H 0.207880 0.216059 -0.133789 0.058 Uiso 1 1 calc R U . . .
H69B H 0.211637 0.315443 -0.158036 0.058 Uiso 1 1 calc R U . . .
C70 C 0.3711(5) 0.1775(5) -0.1101(3) 0.0494(15) Uani 1 1 d . . . . .
H70A H 0.435655 0.178506 -0.115118 0.059 Uiso 1 1 calc R U . . .
H70B H 0.328171 0.150237 -0.149996 0.059 Uiso 1 1 calc R U . . .
C71 C 0.3704(4) 0.1240(5) -0.0494(4) 0.0487(14) Uani 1 1 d . . . . .
C72 C 0.3851(4) 0.1362(5) 0.0629(3) 0.0458(13) Uani 1 1 d . . . . .
H72 H 0.394333 0.172683 0.100657 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3763(5) 0.0478(5) 0.0708(4) 0.0580(18) Uani 1 1 d . . . . .
H73 H 0.377149 0.023291 0.112234 0.070 Uiso 1 1 calc R U . . .
C74 C 0.3658(4) -0.0053(5) 0.0148(4) 0.0566(17) Uani 1 1 d . . . . .
H74 H 0.360039 -0.067375 0.017635 0.068 Uiso 1 1 calc R U . . .
C75 C 0.3640(4) 0.0345(5) -0.0454(4) 0.0493(15) Uani 1 1 d . . . . .
H75 H 0.358250 -0.000785 -0.083320 0.059 Uiso 1 1 calc R U . . .
C76 C 0.3786(5) 0.3347(5) -0.1399(3) 0.0489(14) Uani 1 1 d . . . . .
H76A H 0.336530 0.339921 -0.185493 0.059 Uiso 1 1 calc R U . . .
H76B H 0.441587 0.314955 -0.141923 0.059 Uiso 1 1 calc R U . . .
C77 C 0.3868(4) 0.4215(5) -0.1058(3) 0.0458(14) Uani 1 1 d . . . . .
C78 C 0.4019(4) 0.4925(5) -0.0058(3) 0.0425(13) Uani 1 1 d . . . . .
H78 H 0.408161 0.488705 0.040044 0.051 Uiso 1 1 calc R U . . .
C79 C 0.3990(4) 0.5721(4) -0.0330(3) 0.0415(12) Uani 1 1 d . . . . .
H79 H 0.403166 0.623789 -0.007064 0.050 Uiso 1 1 calc R U . . .
C80 C 0.3895(4) 0.5781(5) -0.1013(3) 0.0448(13) Uani 1 1 d . . . . .
H80 H 0.387047 0.633780 -0.122108 0.054 Uiso 1 1 calc R U . . .
C81 C 0.3836(4) 0.4996(4) -0.1378(3) 0.0416(12) Uani 1 1 d . . . . .
H81 H 0.377682 0.501193 -0.183636 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0421(2) 1.1743(2) 0.39347(15) 0.0558(8) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.14639(19) 1.0107(3) 0.39865(16) 0.0564(7) Uani 0.5 1 d D . P A 1
C53 C 0.0350(4) 1.0627(4) 0.3686(7) 0.061(4) Uani 0.5 1 d D U P A 1
H53A H -0.012070 1.031684 0.385664 0.073 Uiso 0.5 1 calc R U P A 1
H53B H 0.013758 1.059255 0.319901 0.073 Uiso 0.5 1 calc R U P A 1
Cl3 Cl 0.03784(15) -0.15385(18) -0.10766(12) 0.0796(6) Uani 1 1 d . . . . .
Cl4 Cl 0.14262(13) 0.0092(2) -0.09929(12) 0.0859(7) Uani 1 1 d . . . . .
C106 C 0.0343(5) -0.0443(7) -0.1341(5) 0.087(3) Uani 1 1 d . . . . .
H10D H -0.016508 -0.012588 -0.121608 0.104 Uiso 1 1 calc R U . . .
H10E H 0.019306 -0.042870 -0.182761 0.104 Uiso 1 1 calc R U . . .
C29 C 0.1408(4) 0.3952(4) 0.5729(3) 0.0465(13) Uani 1 1 d . . . . .
C30 C 0.1900(5) 0.4156(6) 0.5266(3) 0.0616(19) Uani 1 1 d . . . . .
H30 H 0.256948 0.420116 0.541323 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1426(6) 0.4297(8) 0.4584(4) 0.088(3) Uani 1 1 d . . . . .
H31 H 0.178300 0.435195 0.427736 0.105 Uiso 1 1 calc R U . . .
C32 C 0.0433(6) 0.4355(7) 0.4364(4) 0.089(3) Uani 1 1 d . . . . .
H32 H 0.010475 0.447277 0.391649 0.107 Uiso 1 1 calc R U . . .
C33 C -0.0041(6) 0.4231(7) 0.4836(4) 0.076(2) Uani 1 1 d . . . . .
H33 H -0.070971 0.429262 0.470647 0.091 Uiso 1 1 calc R U . . .
C34 C 0.0414(4) 0.4022(6) 0.5486(4) 0.0594(18) Uani 1 1 d . . . . .
H34 H 0.004480 0.392184 0.577971 0.071 Uiso 1 1 calc R U . . .
C35 C 0.1995(4) 0.2534(4) 0.6443(3) 0.0423(13) Uani 1 1 d . . . . .
C36 C 0.1838(4) 0.2046(4) 0.5862(3) 0.0420(12) Uani 1 1 d . . . . .
H36 H 0.172222 0.235536 0.545733 0.050 Uiso 1 1 calc R U . . .
C37 C 0.1842(4) 0.1108(5) 0.5846(3) 0.0488(14) Uani 1 1 d . . . . .
H37 H 0.174545 0.080001 0.544186 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1991(5) 0.0658(5) 0.6433(4) 0.0518(15) Uani 1 1 d . . . . .
H38 H 0.197027 0.003307 0.643274 0.062 Uiso 1 1 calc R U . . .
C39 C 0.2171(5) 0.1118(5) 0.7031(3) 0.0505(15) Uani 1 1 d . . . . .
H39 H 0.229155 0.080263 0.743445 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2174(5) 0.2016(4) 0.7035(3) 0.0480(14) Uani 1 1 d . . . . .
H40 H 0.229987 0.231194 0.744641 0.058 Uiso 1 1 calc R U . . .
C41 C 0.1406(4) 0.3959(5) 0.6997(3) 0.0480(13) Uani 1 1 d . . . . .
C42 C 0.1659(4) 0.4649(5) 0.7426(3) 0.0465(13) Uani 1 1 d . . . . .
H42 H 0.221985 0.496575 0.744231 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1122(5) 0.4906(5) 0.7842(3) 0.0545(15) Uani 1 1 d . . . . .
H43 H 0.132707 0.538901 0.813313 0.065 Uiso 1 1 calc R U . . .
C44 C 0.0296(5) 0.4469(5) 0.7837(4) 0.0554(16) Uani 1 1 d . . . . .
H44 H -0.006419 0.465670 0.811823 0.067 Uiso 1 1 calc R U . . .
C45 C -0.0002(4) 0.3756(5) 0.7421(3) 0.0496(14) Uani 1 1 d . . . . .
H45 H -0.057046 0.345258 0.740500 0.060 Uiso 1 1 calc R U . . .
C46 C 0.0581(4) 0.3488(4) 0.7012(3) 0.0489(14) Uani 1 1 d . . . . .
H46 H 0.040675 0.297977 0.674336 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3061(4) 0.3998(5) 0.6700(3) 0.0448(13) Uani 1 1 d . . . . .
C48 C 0.3860(4) 0.3486(5) 0.6929(3) 0.0483(14) Uani 1 1 d . . . . .
H48 H 0.379377 0.286462 0.694404 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4764(4) 0.3854(6) 0.7141(3) 0.0555(17) Uani 1 1 d . . . . .
H49 H 0.529073 0.347983 0.732105 0.067 Uiso 1 1 calc R U . . .
C50 C 0.4910(4) 0.4720(6) 0.7096(3) 0.0524(16) Uani 1 1 d . . . . .
H50 H 0.553190 0.495573 0.722332 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4114(4) 0.5277(5) 0.6855(3) 0.0506(14) Uani 1 1 d . . . . .
H51 H 0.419149 0.589661 0.683363 0.061 Uiso 1 1 calc R U . . .
C52 C 0.3226(4) 0.4904(4) 0.6652(3) 0.0464(13) Uani 1 1 d . . . . .
H52 H 0.269947 0.527773 0.646981 0.056 Uiso 1 1 calc R U . . .
B1 B 0.1978(5) 0.3615(5) 0.6478(4) 0.0434(15) Uani 1 1 d . . . . .
C82 C 0.3105(4) 0.6222(4) 0.1682(3) 0.0443(13) Uani 1 1 d . . . . .
C83 C 0.3286(5) 0.5321(6) 0.1645(3) 0.0560(17) Uani 1 1 d . . . . .
H83 H 0.276016 0.494064 0.148018 0.067 Uiso 1 1 calc R U . . .
C84 C 0.4181(4) 0.4947(6) 0.1835(3) 0.0574(17) Uani 1 1 d . . . . .
H84 H 0.425665 0.433685 0.176476 0.069 Uiso 1 1 calc R U . . .
C85 C 0.4952(5) 0.5453(6) 0.2120(4) 0.0579(18) Uani 1 1 d . . . . .
H85 H 0.555870 0.519024 0.227951 0.070 Uiso 1 1 calc R U . . .
C86 C 0.4839(4) 0.6386(6) 0.2179(3) 0.0535(16) Uani 1 1 d . . . . .
H86 H 0.536893 0.675835 0.235440 0.064 Uiso 1 1 calc R U . . .
C87 C 0.3925(4) 0.6724(5) 0.1968(3) 0.0488(14) Uani 1 1 d . . . . .
H87 H 0.384712 0.733793 0.202139 0.059 Uiso 1 1 calc R U . . .
C88 C 0.2019(4) 0.7703(4) 0.1457(3) 0.0438(13) Uani 1 1 d . . . . .
C89 C 0.2226(5) 0.8192(5) 0.2032(3) 0.0492(14) Uani 1 1 d . . . . .
H89 H 0.236797 0.788459 0.243909 0.059 Uiso 1 1 calc R U . . .
C90 C 0.2238(5) 0.9112(4) 0.2050(4) 0.0497(14) Uani 1 1 d . . . . .
H90 H 0.238097 0.941262 0.245992 0.060 Uiso 1 1 calc R U . . .
C91 C 0.2041(4) 0.9578(5) 0.1471(3) 0.0462(13) Uani 1 1 d . . . . .
H91 H 0.204013 1.020346 0.146769 0.055 Uiso 1 1 calc R U . . .
C92 C 0.1844(4) 0.9098(5) 0.0891(4) 0.0538(16) Uani 1 1 d . . . . .
H92 H 0.171350 0.940719 0.048520 0.065 Uiso 1 1 calc R U . . .
C93 C 0.1829(4) 0.8216(5) 0.0880(3) 0.0512(16) Uani 1 1 d . . . . .
H93 H 0.168588 0.792555 0.046585 0.061 Uiso 1 1 calc R U . . .
C94 C 0.1471(4) 0.6267(5) 0.0713(3) 0.0446(13) Uani 1 1 d . . . . .
C95 C 0.0490(4) 0.6247(6) 0.0480(3) 0.0557(16) Uani 1 1 d . . . . .
H95 H 0.013558 0.633682 0.078410 0.067 Uiso 1 1 calc R U . . .
C96 C 0.0003(5) 0.6101(6) -0.0180(3) 0.0605(18) Uani 1 1 d . . . . .
H96 H -0.066778 0.612391 -0.033024 0.073 Uiso 1 1 calc R U . . .
C97 C 0.0537(5) 0.5919(6) -0.0617(3) 0.0593(16) Uani 1 1 d . . . . .
H97 H 0.022785 0.579334 -0.106658 0.071 Uiso 1 1 calc R U . . .
C98 C 0.1489(5) 0.5922(6) -0.0395(3) 0.0642(19) Uani 1 1 d . . . . .
H98 H 0.184876 0.577329 -0.068632 0.077 Uiso 1 1 calc R U . . .
C99 C 0.1934(4) 0.6133(5) 0.0235(3) 0.0516(15) Uani 1 1 d . . . . .
H99 H 0.260267 0.619488 0.036062 0.062 Uiso 1 1 calc R U . . .
C100 C 0.1456(4) 0.6296(4) 0.1990(3) 0.0387(11) Uani 1 1 d . . . . .
C101 C 0.1714(5) 0.5563(5) 0.2412(3) 0.0493(14) Uani 1 1 d . . . . .
H101 H 0.227669 0.525064 0.242417 0.059 Uiso 1 1 calc R U . . .
C102 C 0.1161(5) 0.5280(5) 0.2817(3) 0.0551(15) Uani 1 1 d . . . . .
H102 H 0.135051 0.477439 0.308684 0.066 Uiso 1 1 calc R U . . .
C103 C 0.0372(5) 0.5711(5) 0.2827(3) 0.0528(15) Uani 1 1 d . . . . .
H103 H 0.000339 0.552373 0.310269 0.063 Uiso 1 1 calc R U . . .
C104 C 0.0115(5) 0.6432(5) 0.2424(3) 0.0541(16) Uani 1 1 d . . . . .
H104 H -0.044421 0.674235 0.242248 0.065 Uiso 1 1 calc R U . . .
C105 C 0.0630(4) 0.6717(5) 0.2030(3) 0.0504(14) Uani 1 1 d . . . . .
H105 H 0.042228 0.722701 0.176838 0.060 Uiso 1 1 calc R U . . .
B2 B 0.2017(5) 0.6622(6) 0.1460(4) 0.0434(15) 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 N1 1.911(5) . ?
Co1 N2 1.917(6) . ?
Co1 N3 1.917(6) . ?
Co1 N4 1.975(6) . ?
Co1 O1 1.873(4) . ?
Co1 O2 1.890(5) . ?
N1 C11 1.351(7) . ?
N1 C15 1.393(8) . ?
N2 C18 1.363(9) . ?
N2 C19 1.314(9) . ?
N3 C24 1.310(9) . ?
N3 C25 1.362(9) . ?
N4 C16 1.520(10) . ?
N4 C17 1.518(9) . ?
N4 C23 1.493(11) . ?
O1 C1 1.377(7) . ?
O2 C2 1.318(9) . ?
C1 C2 1.440(9) . ?
C1 C6 1.366(10) . ?
C2 C3 1.366(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(11) . ?
C5 C6 1.405(9) . ?
C5 C7 1.512(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.517(13) . ?
C7 C9 1.512(17) . ?
C7 C10 1.544(12) . ?
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 H11 0.9500 . ?
C11 C12 1.362(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.444(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.349(10) . ?
C15 C16 1.530(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(10) . ?
C18 C22 1.411(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.458(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.344(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.332(11) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.491(10) . ?
C24 C28 1.410(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(12) . ?
C28 H28 0.9500 . ?
Co2 N5 1.905(4) . ?
Co2 N6 1.934(5) . ?
Co2 N7 1.921(5) . ?
Co2 N8 1.949(5) . ?
Co2 O3 1.866(4) . ?
Co2 O4 1.875(4) . ?
N5 C64 1.364(7) . ?
N5 C68 1.298(6) . ?
N6 C71 1.382(8) . ?
N6 C72 1.317(8) . ?
N7 C77 1.355(8) . ?
N7 C78 1.343(8) . ?
N8 C69 1.479(7) . ?
N8 C70 1.508(9) . ?
N8 C76 1.484(9) . ?
O3 C54 1.308(6) . ?
O4 C55 1.349(7) . ?
C54 C55 1.393(8) . ?
C54 C59 1.396(7) . ?
C55 C56 1.395(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.409(7) . ?
C58 C59 1.389(6) . ?
C58 C60 1.538(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.539(10) . ?
C60 C62 1.542(10) . ?
C60 C63 1.523(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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 H64 0.9500 . ?
C64 C65 1.386(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.320(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.365(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.406(8) . ?
C68 C69 1.490(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.523(11) . ?
C71 C75 1.367(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.364(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.407(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.405(10) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.491(10) . ?
C77 C81 1.361(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.335(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.416(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.410(9) . ?
C81 H81 0.9500 . ?
Cl1 C53 1.7697(15) . ?
Cl2 C53 1.7697(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl3 C106 1.752(11) . ?
Cl4 C106 1.756(8) . ?
C106 H10D 0.9900 . ?
C106 H10E 0.9900 . ?
C29 C30 1.413(9) . ?
C29 C34 1.412(9) . ?
C29 B1 1.650(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.429(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(9) . ?
C35 C40 1.441(9) . ?
C35 B1 1.643(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.425(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.364(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(10) . ?
C41 C46 1.421(8) . ?
C41 B1 1.652(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.445(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(9) . ?
C47 C52 1.407(10) . ?
C47 B1 1.638(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.341(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.419(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(8) . ?
C52 H52 0.9500 . ?
C82 C83 1.400(10) . ?
C82 C87 1.411(9) . ?
C82 B2 1.654(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.389(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.362(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.436(11) . ?
C86 H86 0.9500 . ?
C86 C87 1.393(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.384(9) . ?
C88 C93 1.410(9) . ?
C88 B2 1.641(10) . ?
C89 H89 0.9500 . ?
C89 C90 1.397(10) . ?
C90 H90 0.9500 . ?
C90 C91 1.374(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.385(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.339(11) . ?
C93 H93 0.9500 . ?
C94 C95 1.390(8) . ?
C94 C99 1.390(9) . ?
C94 B2 1.647(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.395(9) . ?
C96 H96 0.9500 . ?
C96 C97 1.404(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.348(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.348(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.411(9) . ?
C100 C105 1.401(8) . ?
C100 B2 1.652(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.411(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.343(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.373(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.352(9) . ?
C105 H105 0.9500 . ?

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
N1 Co1 N2 88.3(3) . . ?
N1 Co1 N3 91.5(2) . . ?
N1 Co1 N4 87.1(3) . . ?
N2 Co1 N4 85.5(3) . . ?
N3 Co1 N2 169.5(3) . . ?
N3 Co1 N4 84.0(3) . . ?
O1 Co1 N1 91.78(19) . . ?
O1 Co1 N2 96.4(2) . . ?
O1 Co1 N3 94.1(2) . . ?
O1 Co1 N4 177.8(2) . . ?
O1 Co1 O2 89.30(19) . . ?
O2 Co1 N1 178.3(2) . . ?
O2 Co1 N2 90.3(2) . . ?
O2 Co1 N3 89.7(2) . . ?
O2 Co1 N4 91.9(3) . . ?
C11 N1 Co1 125.2(4) . . ?
C11 N1 C15 118.4(5) . . ?
C15 N1 Co1 116.4(4) . . ?
C18 N2 Co1 113.5(5) . . ?
C19 N2 Co1 125.3(5) . . ?
C19 N2 C18 121.2(6) . . ?
C24 N3 Co1 114.7(5) . . ?
C24 N3 C25 120.4(6) . . ?
C25 N3 Co1 124.7(5) . . ?
C16 N4 Co1 110.0(4) . . ?
C17 N4 Co1 102.9(5) . . ?
C17 N4 C16 113.8(7) . . ?
C23 N4 Co1 103.3(5) . . ?
C23 N4 C16 114.2(6) . . ?
C23 N4 C17 111.5(6) . . ?
C1 O1 Co1 108.1(3) . . ?
C2 O2 Co1 109.5(4) . . ?
O1 C1 C2 116.2(6) . . ?
C6 C1 O1 120.9(5) . . ?
C6 C1 C2 122.9(6) . . ?
O2 C2 C1 116.9(6) . . ?
O2 C2 C3 126.2(7) . . ?
C3 C2 C1 116.9(7) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(8) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.9(7) . . ?
C4 C5 C7 115.9(7) . . ?
C6 C5 C7 121.6(7) . . ?
C1 C6 C5 117.6(7) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C5 C7 C8 103.7(9) . . ?
C5 C7 C9 117.5(10) . . ?
C5 C7 C10 111.8(8) . . ?
C8 C7 C10 105.4(9) . . ?
C9 C7 C8 112.3(9) . . ?
C9 C7 C10 105.6(10) . . ?
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 . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C12 122.4(6) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 121.5 . . ?
C11 C12 C13 117.0(7) . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 121.9 . . ?
C15 C14 C13 116.2(7) . . ?
C15 C14 H14 121.9 . . ?
N1 C15 C16 113.6(6) . . ?
C14 C15 N1 124.2(6) . . ?
C14 C15 C16 122.2(6) . . ?
N4 C16 C15 112.6(5) . . ?
N4 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N4 C17 H17A 110.0 . . ?
N4 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 N4 108.4(5) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
N2 C18 C17 112.9(6) . . ?
N2 C18 C22 119.7(7) . . ?
C22 C18 C17 127.0(6) . . ?
N2 C19 H19 120.5 . . ?
N2 C19 C20 119.1(6) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.3 . . ?
C18 C22 H22 120.2 . . ?
C21 C22 C18 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
N4 C23 H23A 110.0 . . ?
N4 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 N4 108.4(6) . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
N3 C24 C23 113.4(6) . . ?
N3 C24 C28 123.2(7) . . ?
C28 C24 C23 123.1(7) . . ?
N3 C25 H25 120.7 . . ?
N3 C25 C26 118.6(7) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27 119.7 . . ?
C24 C28 H28 121.3 . . ?
C27 C28 C24 117.4(8) . . ?
C27 C28 H28 121.3 . . ?
N5 Co2 N6 90.7(2) . . ?
N5 Co2 N7 89.7(2) . . ?
N5 Co2 N8 86.17(19) . . ?
N6 Co2 N8 85.8(2) . . ?
N7 Co2 N6 170.6(2) . . ?
N7 Co2 N8 84.8(2) . . ?
O3 Co2 N5 93.81(17) . . ?
O3 Co2 N6 93.4(2) . . ?
O3 Co2 N7 96.0(2) . . ?
O3 Co2 N8 179.2(2) . . ?
O3 Co2 O4 88.80(16) . . ?
O4 Co2 N5 176.88(18) . . ?
O4 Co2 N6 90.9(2) . . ?
O4 Co2 N7 88.3(2) . . ?
O4 Co2 N8 91.24(18) . . ?
C64 N5 Co2 124.2(4) . . ?
C68 N5 Co2 115.8(4) . . ?
C68 N5 C64 119.6(5) . . ?
C71 N6 Co2 112.9(5) . . ?
C72 N6 Co2 127.3(5) . . ?
C72 N6 C71 119.8(6) . . ?
C77 N7 Co2 112.7(5) . . ?
C78 N7 Co2 127.7(4) . . ?
C78 N7 C77 119.5(6) . . ?
C69 N8 Co2 109.4(4) . . ?
C69 N8 C70 110.9(5) . . ?
C69 N8 C76 111.8(5) . . ?
C70 N8 Co2 105.8(4) . . ?
C76 N8 Co2 106.7(3) . . ?
C76 N8 C70 112.0(5) . . ?
C54 O3 Co2 108.8(3) . . ?
C55 O4 Co2 107.2(3) . . ?
O3 C54 C55 117.4(5) . . ?
O3 C54 C59 123.4(5) . . ?
C55 C54 C59 119.2(5) . . ?
O4 C55 C54 117.3(5) . . ?
O4 C55 C56 121.3(5) . . ?
C54 C55 C56 121.2(5) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.1(5) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 118.8 . . ?
C56 C57 C58 122.4(5) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 C60 119.8(4) . . ?
C59 C58 C57 117.6(5) . . ?
C59 C58 C60 122.6(5) . . ?
C54 C59 H59 119.3 . . ?
C58 C59 C54 121.5(5) . . ?
C58 C59 H59 119.3 . . ?
C58 C60 C61 107.5(5) . . ?
C58 C60 C62 111.4(5) . . ?
C61 C60 C62 109.2(5) . . ?
C63 C60 C58 111.7(4) . . ?
C63 C60 C61 107.8(5) . . ?
C63 C60 C62 109.1(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 . . ?
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 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C64 H64 119.8 . . ?
N5 C64 C65 120.5(5) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.1(7) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 121.1 . . ?
C65 C66 C67 117.8(6) . . ?
C67 C66 H66 121.1 . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.2(6) . . ?
C68 C67 H67 119.4 . . ?
N5 C68 C67 119.8(6) . . ?
N5 C68 C69 116.1(5) . . ?
C67 C68 C69 124.1(5) . . ?
N8 C69 C68 112.3(4) . . ?
N8 C69 H69A 109.1 . . ?
N8 C69 H69B 109.1 . . ?
C68 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
N8 C70 H70A 109.9 . . ?
N8 C70 H70B 109.9 . . ?
N8 C70 C71 109.1(5) . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 H70A 109.9 . . ?
C71 C70 H70B 109.9 . . ?
N6 C71 C70 113.5(6) . . ?
C75 C71 N6 119.5(7) . . ?
C75 C71 C70 127.0(6) . . ?
N6 C72 H72 117.7 . . ?
N6 C72 C73 124.5(7) . . ?
C73 C72 H72 117.7 . . ?
C72 C73 H73 121.6 . . ?
C72 C73 C74 116.9(7) . . ?
C74 C73 H73 121.6 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.2(7) . . ?
C75 C74 H74 120.4 . . ?
C71 C75 C74 120.1(7) . . ?
C71 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
N8 C76 H76A 110.0 . . ?
N8 C76 H76B 110.0 . . ?
N8 C76 C77 108.3(5) . . ?
H76A C76 H76B 108.4 . . ?
C77 C76 H76A 110.0 . . ?
C77 C76 H76B 110.0 . . ?
N7 C77 C76 115.3(6) . . ?
N7 C77 C81 121.9(6) . . ?
C81 C77 C76 122.8(5) . . ?
N7 C78 H78 118.5 . . ?
C79 C78 N7 122.9(5) . . ?
C79 C78 H78 118.5 . . ?
C78 C79 H79 120.6 . . ?
C78 C79 C80 118.7(6) . . ?
C80 C79 H79 120.6 . . ?
C79 C80 H80 120.7 . . ?
C81 C80 C79 118.6(6) . . ?
C81 C80 H80 120.7 . . ?
C77 C81 C80 118.4(5) . . ?
C77 C81 H81 120.8 . . ?
C80 C81 H81 120.8 . . ?
Cl1 C53 H53A 109.5 . . ?
Cl1 C53 H53B 109.5 . . ?
Cl2 C53 Cl1 110.6(3) . . ?
Cl2 C53 H53A 109.5 . . ?
Cl2 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
Cl3 C106 Cl4 111.4(5) . . ?
Cl3 C106 H10D 109.3 . . ?
Cl3 C106 H10E 109.3 . . ?
Cl4 C106 H10D 109.3 . . ?
Cl4 C106 H10E 109.3 . . ?
H10D C106 H10E 108.0 . . ?
C30 C29 B1 120.9(6) . . ?
C34 C29 C30 114.8(6) . . ?
C34 C29 B1 124.2(6) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(7) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(8) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 121.7 . . ?
C33 C32 C31 116.6(7) . . ?
C33 C32 H32 121.7 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.1(8) . . ?
C34 C33 H33 118.5 . . ?
C29 C34 H34 118.8 . . ?
C33 C34 C29 122.4(7) . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C40 114.8(6) . . ?
C36 C35 B1 124.7(6) . . ?
C40 C35 B1 120.5(6) . . ?
C35 C36 H36 118.3 . . ?
C35 C36 C37 123.5(6) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.2(6) . . ?
C38 C37 H37 120.9 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(7) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 118.6 . . ?
C39 C40 C35 122.8(7) . . ?
C39 C40 H40 118.6 . . ?
C42 C41 C46 116.2(6) . . ?
C42 C41 B1 126.2(5) . . ?
C46 C41 B1 117.6(6) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.5(6) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(7) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(6) . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 122.4(6) . . ?
C41 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C52 115.4(6) . . ?
C48 C47 B1 124.5(6) . . ?
C52 C47 B1 120.1(6) . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(7) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.9(7) . . ?
C50 C49 H49 119.1 . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.5(6) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.8(7) . . ?
C52 C51 H51 120.6 . . ?
C47 C52 H52 118.4 . . ?
C51 C52 C47 123.3(6) . . ?
C51 C52 H52 118.4 . . ?
C29 B1 C41 108.9(5) . . ?
C35 B1 C29 106.0(6) . . ?
C35 B1 C41 111.3(5) . . ?
C47 B1 C29 110.6(5) . . ?
C47 B1 C35 110.0(6) . . ?
C47 B1 C41 109.9(5) . . ?
C83 C82 C87 113.5(6) . . ?
C83 C82 B2 121.8(6) . . ?
C87 C82 B2 124.5(6) . . ?
C82 C83 H83 117.8 . . ?
C84 C83 C82 124.4(7) . . ?
C84 C83 H83 117.8 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.1(7) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.5(7) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 121.3 . . ?
C87 C86 C85 117.5(7) . . ?
C87 C86 H86 121.3 . . ?
C82 C87 H87 117.6 . . ?
C86 C87 C82 124.8(7) . . ?
C86 C87 H87 117.6 . . ?
C89 C88 C93 113.9(6) . . ?
C89 C88 B2 122.3(6) . . ?
C93 C88 B2 123.8(6) . . ?
C88 C89 H89 118.0 . . ?
C88 C89 C90 124.0(7) . . ?
C90 C89 H89 118.0 . . ?
C89 C90 H90 120.2 . . ?
C91 C90 C89 119.5(7) . . ?
C91 C90 H90 120.2 . . ?
C90 C91 H91 121.4 . . ?
C90 C91 C92 117.2(7) . . ?
C92 C91 H91 121.4 . . ?
C91 C92 H92 118.6 . . ?
C93 C92 C91 122.7(7) . . ?
C93 C92 H92 118.6 . . ?
C88 C93 H93 118.7 . . ?
C92 C93 C88 122.6(7) . . ?
C92 C93 H93 118.7 . . ?
C95 C94 C99 114.8(6) . . ?
C95 C94 B2 121.4(6) . . ?
C99 C94 B2 122.7(5) . . ?
C94 C95 H95 118.5 . . ?
C94 C95 C96 123.0(6) . . ?
C96 C95 H95 118.5 . . ?
C95 C96 H96 121.1 . . ?
C95 C96 C97 117.8(6) . . ?
C97 C96 H96 121.1 . . ?
C96 C97 H97 120.1 . . ?
C98 C97 C96 119.8(6) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.6(6) . . ?
C99 C98 H98 119.7 . . ?
C94 C99 H99 118.1 . . ?
C98 C99 C94 123.7(6) . . ?
C98 C99 H99 118.1 . . ?
C101 C100 B2 124.7(5) . . ?
C105 C100 C101 113.8(6) . . ?
C105 C100 B2 121.4(5) . . ?
C100 C101 H101 119.1 . . ?
C102 C101 C100 121.8(6) . . ?
C102 C101 H101 119.1 . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.2(7) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 H103 121.1 . . ?
C102 C103 C104 117.7(7) . . ?
C104 C103 H103 121.1 . . ?
C103 C104 H104 118.8 . . ?
C105 C104 C103 122.4(7) . . ?
C105 C104 H104 118.8 . . ?
C100 C105 H105 118.5 . . ?
C104 C105 C100 123.0(7) . . ?
C104 C105 H105 118.5 . . ?
C88 B2 C82 111.5(6) . . ?
C88 B2 C94 108.9(6) . . ?
C88 B2 C100 107.6(5) . . ?
C94 B2 C82 108.6(5) . . ?
C94 B2 C100 110.6(5) . . ?
C100 B2 C82 109.6(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 N1 C11 C12 -174.5(7) . . . . ?
Co1 N1 C15 C14 176.5(6) . . . . ?
Co1 N1 C15 C16 -5.8(8) . . . . ?
Co1 N2 C18 C17 6.0(8) . . . . ?
Co1 N2 C18 C22 -179.9(6) . . . . ?
Co1 N2 C19 C20 178.7(5) . . . . ?
Co1 N3 C24 C23 -6.7(9) . . . . ?
Co1 N3 C24 C28 178.8(7) . . . . ?
Co1 N3 C25 C26 -178.7(5) . . . . ?
Co1 N4 C16 C15 -3.8(8) . . . . ?
Co1 N4 C17 C18 42.5(8) . . . . ?
Co1 N4 C23 C24 -41.7(8) . . . . ?
Co1 O1 C1 C2 -3.2(7) . . . . ?
Co1 O1 C1 C6 173.8(7) . . . . ?
Co1 O2 C2 C1 -0.3(8) . . . . ?
Co1 O2 C2 C3 179.6(8) . . . . ?
N1 Co1 O1 C1 -178.9(4) . . . . ?
N1 C11 C12 C13 -5.2(13) . . . . ?
N1 C15 C16 N4 6.2(9) . . . . ?
N2 Co1 O1 C1 92.6(4) . . . . ?
N2 Co1 O2 C2 -97.6(5) . . . . ?
N2 C18 C22 C21 1.2(11) . . . . ?
N2 C19 C20 C21 1.2(10) . . . . ?
N3 Co1 O1 C1 -87.2(4) . . . . ?
N3 Co1 O2 C2 92.9(5) . . . . ?
N3 C24 C28 C27 -0.7(14) . . . . ?
N3 C25 C26 C27 1.5(11) . . . . ?
N4 Co1 O2 C2 176.9(5) . . . . ?
N4 C17 C18 N2 -33.4(10) . . . . ?
N4 C17 C18 C22 153.0(8) . . . . ?
N4 C23 C24 N3 33.5(10) . . . . ?
N4 C23 C24 C28 -152.0(8) . . . . ?
O1 Co1 O2 C2 -1.2(5) . . . . ?
O1 C1 C2 O2 2.4(10) . . . . ?
O1 C1 C2 C3 -177.5(7) . . . . ?
O1 C1 C6 C5 -179.4(10) . . . . ?
O2 Co1 O1 C1 2.4(4) . . . . ?
O2 C2 C3 C4 177.0(11) . . . . ?
C1 C2 C3 C4 -3.1(15) . . . . ?
C2 C1 C6 C5 -2.5(15) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C3 C4 C5 C7 -160.1(12) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C4 C5 C7 C8 -57.6(17) . . . . ?
C4 C5 C7 C9 66.9(17) . . . . ?
C4 C5 C7 C10 -170.7(13) . . . . ?
C6 C1 C2 O2 -174.5(8) . . . . ?
C6 C1 C2 C3 5.5(13) . . . . ?
C6 C5 C7 C8 137.1(13) . . . . ?
C6 C5 C7 C9 -98.3(15) . . . . ?
C6 C5 C7 C10 24.1(18) . . . . ?
C7 C5 C6 C1 161.6(11) . . . . ?
C11 N1 C15 C14 -1.0(11) . . . . ?
C11 N1 C15 C16 176.7(7) . . . . ?
C11 C12 C13 C14 6.3(14) . . . . ?
C12 C13 C14 C15 -4.7(13) . . . . ?
C13 C14 C15 N1 2.0(12) . . . . ?
C13 C14 C15 C16 -175.5(8) . . . . ?
C14 C15 C16 N4 -176.1(7) . . . . ?
C15 N1 C11 C12 2.7(12) . . . . ?
C16 N4 C17 C18 -76.5(8) . . . . ?
C16 N4 C23 C24 77.8(8) . . . . ?
C17 N4 C16 C15 111.1(7) . . . . ?
C17 N4 C23 C24 -151.6(7) . . . . ?
C17 C18 C22 C21 174.4(9) . . . . ?
C18 N2 C19 C20 -0.9(10) . . . . ?
C19 N2 C18 C17 -174.4(7) . . . . ?
C19 N2 C18 C22 -0.3(11) . . . . ?
C19 C20 C21 C22 -0.4(12) . . . . ?
C20 C21 C22 C18 -0.8(11) . . . . ?
C23 N4 C16 C15 -119.4(7) . . . . ?
C23 N4 C17 C18 152.7(7) . . . . ?
C23 C24 C28 C27 -174.7(8) . . . . ?
C24 N3 C25 C26 -2.9(10) . . . . ?
C25 N3 C24 C23 177.1(7) . . . . ?
C25 N3 C24 C28 2.6(12) . . . . ?
C25 C26 C27 C28 0.3(11) . . . . ?
C26 C27 C28 C24 -0.7(12) . . . . ?
Co2 N5 C64 C65 173.0(6) . . . . ?
Co2 N5 C68 C67 -174.5(5) . . . . ?
Co2 N5 C68 C69 4.7(7) . . . . ?
Co2 N6 C71 C70 1.3(6) . . . . ?
Co2 N6 C71 C75 178.7(5) . . . . ?
Co2 N6 C72 C73 179.3(5) . . . . ?
Co2 N7 C77 C76 -2.1(7) . . . . ?
Co2 N7 C77 C81 177.1(5) . . . . ?
Co2 N7 C78 C79 -176.1(5) . . . . ?
Co2 N8 C69 C68 4.3(7) . . . . ?
Co2 N8 C70 C71 37.3(6) . . . . ?
Co2 N8 C76 C77 -36.4(6) . . . . ?
Co2 O3 C54 C55 7.2(7) . . . . ?
Co2 O3 C54 C59 -172.1(4) . . . . ?
Co2 O4 C55 C54 0.0(7) . . . . ?
Co2 O4 C55 C56 175.8(5) . . . . ?
N5 Co2 O3 C54 176.0(4) . . . . ?
N5 C64 C65 C66 -0.5(12) . . . . ?
N5 C68 C69 N8 -6.0(8) . . . . ?
N6 Co2 O3 C54 85.0(4) . . . . ?
N6 Co2 O4 C55 -90.3(4) . . . . ?
N6 C71 C75 C74 2.0(9) . . . . ?
N6 C72 C73 C74 2.1(10) . . . . ?
N7 Co2 O3 C54 -93.9(4) . . . . ?
N7 Co2 O4 C55 99.1(4) . . . . ?
N7 C77 C81 C80 -0.8(9) . . . . ?
N7 C78 C79 C80 0.1(9) . . . . ?
N8 Co2 O4 C55 -176.1(4) . . . . ?
N8 C70 C71 N6 -26.1(7) . . . . ?
N8 C70 C71 C75 156.8(6) . . . . ?
N8 C76 C77 N7 26.1(7) . . . . ?
N8 C76 C77 C81 -153.0(6) . . . . ?
O3 Co2 O4 C55 3.1(4) . . . . ?
O3 C54 C55 O4 -5.1(9) . . . . ?
O3 C54 C55 C56 179.1(6) . . . . ?
O3 C54 C59 C58 179.6(5) . . . . ?
O4 Co2 O3 C54 -5.7(4) . . . . ?
O4 C55 C56 C57 -174.7(5) . . . . ?
C54 C55 C56 C57 0.9(9) . . . . ?
C55 C54 C59 C58 0.3(8) . . . . ?
C55 C56 C57 C58 0.9(8) . . . . ?
C56 C57 C58 C59 -2.1(7) . . . . ?
C56 C57 C58 C60 176.3(5) . . . . ?
C57 C58 C59 C54 1.5(7) . . . . ?
C57 C58 C60 C61 -66.5(6) . . . . ?
C57 C58 C60 C62 53.2(7) . . . . ?
C57 C58 C60 C63 175.5(5) . . . . ?
C59 C54 C55 O4 174.3(5) . . . . ?
C59 C54 C55 C56 -1.5(9) . . . . ?
C59 C58 C60 C61 111.9(6) . . . . ?
C59 C58 C60 C62 -128.5(5) . . . . ?
C59 C58 C60 C63 -6.1(8) . . . . ?
C60 C58 C59 C54 -176.9(5) . . . . ?
C64 N5 C68 C67 -1.4(10) . . . . ?
C64 N5 C68 C69 177.8(6) . . . . ?
C64 C65 C66 C67 1.4(13) . . . . ?
C65 C66 C67 C68 -2.3(13) . . . . ?
C66 C67 C68 N5 2.4(12) . . . . ?
C66 C67 C68 C69 -176.8(7) . . . . ?
C67 C68 C69 N8 173.2(7) . . . . ?
C68 N5 C64 C65 0.5(10) . . . . ?
C69 N8 C70 C71 -81.2(6) . . . . ?
C69 N8 C76 C77 83.1(6) . . . . ?
C70 N8 C69 C68 120.6(6) . . . . ?
C70 N8 C76 C77 -151.7(5) . . . . ?
C70 C71 C75 C74 179.0(6) . . . . ?
C71 N6 C72 C73 -1.4(9) . . . . ?
C72 N6 C71 C70 -178.1(5) . . . . ?
C72 N6 C71 C75 -0.7(9) . . . . ?
C72 C73 C74 C75 -0.7(9) . . . . ?
C73 C74 C75 C71 -1.3(9) . . . . ?
C76 N8 C69 C68 -113.6(6) . . . . ?
C76 N8 C70 C71 153.1(5) . . . . ?
C76 C77 C81 C80 178.3(6) . . . . ?
C77 N7 C78 C79 -0.4(9) . . . . ?
C78 N7 C77 C76 -178.4(5) . . . . ?
C78 N7 C77 C81 0.8(9) . . . . ?
C78 C79 C80 C81 -0.1(9) . . . . ?
C79 C80 C81 C77 0.5(8) . . . . ?
C29 C30 C31 C32 8.7(16) . . . . ?
C30 C29 C34 C33 3.1(12) . . . . ?
C30 C29 B1 C35 -91.9(8) . . . . ?
C30 C29 B1 C41 148.2(7) . . . . ?
C30 C29 B1 C47 27.3(9) . . . . ?
C30 C31 C32 C33 -2.7(16) . . . . ?
C31 C32 C33 C34 -2.8(16) . . . . ?
C32 C33 C34 C29 2.6(15) . . . . ?
C34 C29 C30 C31 -8.6(13) . . . . ?
C34 C29 B1 C35 85.0(9) . . . . ?
C34 C29 B1 C41 -34.9(9) . . . . ?
C34 C29 B1 C47 -155.8(7) . . . . ?
C35 C36 C37 C38 1.3(10) . . . . ?
C36 C35 C40 C39 -1.4(10) . . . . ?
C36 C35 B1 C29 18.6(9) . . . . ?
C36 C35 B1 C41 136.9(6) . . . . ?
C36 C35 B1 C47 -101.0(7) . . . . ?
C36 C37 C38 C39 -2.6(10) . . . . ?
C37 C38 C39 C40 1.9(11) . . . . ?
C38 C39 C40 C35 0.2(12) . . . . ?
C40 C35 C36 C37 0.6(9) . . . . ?
C40 C35 B1 C29 -161.0(5) . . . . ?
C40 C35 B1 C41 -42.6(8) . . . . ?
C40 C35 B1 C47 79.4(8) . . . . ?
C41 C42 C43 C44 -0.2(11) . . . . ?
C42 C41 C46 C45 4.3(9) . . . . ?
C42 C41 B1 C29 -103.4(7) . . . . ?
C42 C41 B1 C35 140.1(7) . . . . ?
C42 C41 B1 C47 18.0(9) . . . . ?
C42 C43 C44 C45 0.9(11) . . . . ?
C43 C44 C45 C46 1.0(10) . . . . ?
C44 C45 C46 C41 -3.7(10) . . . . ?
C46 C41 C42 C43 -2.4(10) . . . . ?
C46 C41 B1 C29 77.9(7) . . . . ?
C46 C41 B1 C35 -38.7(8) . . . . ?
C46 C41 B1 C47 -160.8(6) . . . . ?
C47 C48 C49 C50 -4.0(10) . . . . ?
C48 C47 C52 C51 -3.9(10) . . . . ?
C48 C47 B1 C29 -126.8(6) . . . . ?
C48 C47 B1 C35 -10.1(9) . . . . ?
C48 C47 B1 C41 112.8(6) . . . . ?
C48 C49 C50 C51 2.9(11) . . . . ?
C49 C50 C51 C52 -2.5(10) . . . . ?
C50 C51 C52 C47 3.1(10) . . . . ?
C52 C47 C48 C49 4.2(9) . . . . ?
C52 C47 B1 C29 51.9(8) . . . . ?
C52 C47 B1 C35 168.7(6) . . . . ?
C52 C47 B1 C41 -68.4(7) . . . . ?
B1 C29 C30 C31 168.6(9) . . . . ?
B1 C29 C34 C33 -174.0(8) . . . . ?
B1 C35 C36 C37 -179.0(6) . . . . ?
B1 C35 C40 C39 178.2(7) . . . . ?
B1 C41 C42 C43 178.9(6) . . . . ?
B1 C41 C46 C45 -176.8(6) . . . . ?
B1 C47 C48 C49 -177.0(6) . . . . ?
B1 C47 C52 C51 177.2(6) . . . . ?
C82 C83 C84 C85 4.9(12) . . . . ?
C83 C82 C87 C86 2.2(10) . . . . ?
C83 C82 B2 C88 -172.3(6) . . . . ?
C83 C82 B2 C94 -52.3(8) . . . . ?
C83 C82 B2 C100 68.7(8) . . . . ?
C83 C84 C85 C86 -4.7(11) . . . . ?
C84 C85 C86 C87 3.4(11) . . . . ?
C85 C86 C87 C82 -2.2(10) . . . . ?
C87 C82 C83 C84 -3.4(11) . . . . ?
C87 C82 B2 C88 12.9(9) . . . . ?
C87 C82 B2 C94 132.9(6) . . . . ?
C87 C82 B2 C100 -106.2(7) . . . . ?
C88 C89 C90 C91 -0.4(11) . . . . ?
C89 C88 C93 C92 -0.4(9) . . . . ?
C89 C88 B2 C82 -75.4(8) . . . . ?
C89 C88 B2 C94 164.7(5) . . . . ?
C89 C88 B2 C100 44.7(8) . . . . ?
C89 C90 C91 C92 -0.4(10) . . . . ?
C90 C91 C92 C93 0.8(10) . . . . ?
C91 C92 C93 C88 -0.3(11) . . . . ?
C93 C88 C89 C90 0.8(10) . . . . ?
C93 C88 B2 C82 103.4(7) . . . . ?
C93 C88 B2 C94 -16.4(8) . . . . ?
C93 C88 B2 C100 -136.4(6) . . . . ?
C94 C95 C96 C97 3.6(13) . . . . ?
C95 C94 C99 C98 -5.7(12) . . . . ?
C95 C94 B2 C82 158.8(7) . . . . ?
C95 C94 B2 C88 -79.6(8) . . . . ?
C95 C94 B2 C100 38.5(9) . . . . ?
C95 C96 C97 C98 -2.4(13) . . . . ?
C96 C97 C98 C99 -2.7(14) . . . . ?
C97 C98 C99 C94 7.1(14) . . . . ?
C99 C94 C95 C96 0.3(12) . . . . ?
C99 C94 B2 C82 -34.0(9) . . . . ?
C99 C94 B2 C88 87.6(8) . . . . ?
C99 C94 B2 C100 -154.3(7) . . . . ?
C100 C101 C102 C103 -1.5(11) . . . . ?
C101 C100 C105 C104 -1.7(9) . . . . ?
C101 C100 B2 C82 -20.8(8) . . . . ?
C101 C100 B2 C88 -142.2(6) . . . . ?
C101 C100 B2 C94 98.9(7) . . . . ?
C101 C102 C103 C104 0.7(10) . . . . ?
C102 C103 C104 C105 -0.5(10) . . . . ?
C103 C104 C105 C100 1.1(11) . . . . ?
C105 C100 C101 C102 1.9(9) . . . . ?
C105 C100 B2 C82 162.5(6) . . . . ?
C105 C100 B2 C88 41.2(8) . . . . ?
C105 C100 B2 C94 -77.7(7) . . . . ?
B2 C82 C83 C84 -178.8(6) . . . . ?
B2 C82 C87 C86 177.4(6) . . . . ?
B2 C88 C89 C90 179.7(7) . . . . ?
B2 C88 C93 C92 -179.3(6) . . . . ?
B2 C94 C95 C96 168.4(8) . . . . ?
B2 C94 C99 C98 -173.7(8) . . . . ?
B2 C100 C101 C102 -175.0(6) . . . . ?
B2 C100 C105 C104 175.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(2)
2 0.40(2)

_vrf_CRYSS02_zz2-017-dcm-hex-4-iirwg 
;
PROBLEM:  The value of _exptl_crystal_size_max is > 1.0
          Maximum crystal size given =   1.100
RESPONSE: Crystals were weakly scattering. Attempts to cut them to a more 
          appropriate size resulted in the crystals shattering with the 
          components being extremely disordered and unusable.
;
_vrf_PLAT242_zz2-017-dcm-hex-4-iirwg 
;
PROBLEM:   Low    'MainMol' Ueq as Compared to Neighbors of  C7
RESPONSE:  The other atoms of the t-Butyl group C8, C9, C10 are disordered,
           partly by rotation around the C5-C7 bond and partly by disorder of
           the t-Butyldioxolene group.
;
####################################################################### 
# 
# 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_zz1-006-dcm-hex-370-xi
_database_code_depnum_ccdc_archive 'CCDC 2287380'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C50 H46 B Co N4 O2'
_chemical_formula_weight         804.65
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   30.090(6)
_cell_length_b                   10.040(2)
_cell_length_c                   27.930(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8438(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    371.6(2)
_cell_measurement_theta_max      18.69
_cell_measurement_theta_min      1.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.4320
_exptl_absorpt_correction_T_min  0.3498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like flakes'
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method 
'grown by solvent diffusion of hexane into dichloromethane'
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            164000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.303
_diffrn_reflns_theta_min         1.354
_diffrn_ambient_temperature      371.6(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                9684
_reflns_number_total             20703
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'user input'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.115
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.382(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         20703
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      0.979
_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)+(0.0795P)²+0.2801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.618(17)
 0.382(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
3. Restrained distances
 C18B-C26C
 1.5 with sigma of 0.001
4. Others
 Sof(H7B)=Sof(C26C)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H18B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13B(H13A,H13B), C13A(H13C,H13D), C12B(H12A,H12B), C19A(H19C,H19D), C19B(H19A,
 H19B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C17B(H17B), C32B(H32B), C42B(H42B), C31B(H31B), C46A(H46A), C38B(H38B),
 C43B(H43B), C29A(H29A), C24A(H24A), C16B(H16B), C44B(H44B), C21A(H21A),
 C28A(H28A), C15A(H15A), C45B(H45B), C34A(H34A), C38A(H38A), C44A(H44A),
 C49B(H49B), C37B(H37B), C30A(H30A), C36B(H36B), C46B(H46B), C30B(H30B),
 C10A(H10A), C43A(H43A), C36A(H36A), C35B(H35B), C32A(H32A), C17A(H17A),
 C48B(H48B), C47A(H47A), C3B(H3B), C34B(H34B), C9A(H9A), C18B(H18B), C50A(H50A),
  C37A(H37A), C41B(H41B), C15B(H15B), C31A(H31A), C40B(H40B), C16A(H16A),
 C28B(H28B), C23B(H23B), C22A(H22A), C29B(H29B), C49A(H49A), C9B(H9B),
 C10B(H10B), C47B(H47B), C4B(H4B), C6A(H6A), C48A(H48A), C3A(H3A), C6B(H6B),
 C4A(H4A), C8B(H8B), C7B(H7B), C35A(H35A), C40A(H40A), C5A(H5A), C42A(H42A),
 C8A(H8A), C5B(H5B), C21B(H21B), C23A(H23A), C22B(H22B), C41A(H41A)
5.c Idealised Me refined as rotating group:
 C25A(H25D,H25E,H25F), C25B(H25A,H25B,H25C), C26A(H26G,H26H,H26I), C26B(H26A,
 H26B,H26C), C26C(H26D,H26E,H26F)
;
_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
Co1A Co 0.52527(2) 0.46089(9) 0.60837(3) 0.1191(3) Uani 1 1 d . . . . .
Co1B Co 0.72860(2) 0.52704(8) 0.39207(3) 0.1146(3) Uani 1 1 d . . . . .
O1B O 0.73213(15) 0.6764(5) 0.43347(17) 0.1390(14) Uani 1 1 d . . . . .
O2A O 0.52348(18) 0.3086(7) 0.5675(2) 0.1562(18) Uani 1 1 d . . . . .
O1A O 0.56894(18) 0.3706(6) 0.6440(2) 0.1567(18) Uani 1 1 d . . . . .
N4B N 0.77322(14) 0.4324(5) 0.43128(15) 0.1021(11) Uani 1 1 d . . . . .
N3B N 0.68568(16) 0.4318(5) 0.4384(2) 0.1226(15) Uani 1 1 d . . . . .
N2A N 0.52447(15) 0.6203(6) 0.64810(18) 0.1121(14) Uani 1 1 d . . . . .
N1A N 0.4698(2) 0.3887(6) 0.6413(2) 0.1339(17) Uani 1 1 d . . . . .
O2B O 0.68637(19) 0.6246(7) 0.3572(2) 0.166(2) Uani 1 1 d . . . . .
N3A N 0.56857(16) 0.5582(5) 0.5623(2) 0.1171(14) Uani 1 1 d . . . . .
N4A N 0.48062(14) 0.5547(5) 0.56855(16) 0.1108(13) Uani 1 1 d . . . . .
N2B N 0.72835(15) 0.3659(5) 0.35135(18) 0.1111(14) Uani 1 1 d . . . . .
N1B N 0.7827(2) 0.5971(6) 0.3586(2) 0.1322(16) Uani 1 1 d . . . . .
C33A C 0.30263(18) 1.0040(5) 0.63424(19) 0.0986(14) Uani 1 1 d . . . . .
C17B C 0.7045(3) 0.2209(10) 0.2907(3) 0.146(2) Uani 1 1 d . . . . .
H17B H 0.687123 0.206131 0.263670 0.175 Uiso 1 1 calc R U . . .
C27B C 0.45610(19) 0.2335(6) 0.3820(3) 0.1117(18) Uani 1 1 d . . . . .
C32B C 0.4643(2) 0.1337(6) 0.3486(3) 0.134(2) Uani 1 1 d . . . . .
H32B H 0.446490 0.129745 0.321435 0.160 Uiso 1 1 calc R U . . .
C42B C 0.3332(3) 0.3130(14) 0.2460(3) 0.163(3) Uani 1 1 d . . . . .
H42B H 0.315118 0.301755 0.219262 0.196 Uiso 1 1 calc R U . . .
C31B C 0.4979(4) 0.0399(9) 0.3537(5) 0.173(4) Uani 1 1 d . . . . .
H31B H 0.502554 -0.024423 0.330272 0.207 Uiso 1 1 calc R U . . .
C46A C 0.3846(2) 0.7223(8) 0.6819(3) 0.132(2) Uani 1 1 d . . . . .
H46A H 0.379835 0.653751 0.660130 0.159 Uiso 1 1 calc R U . . .
C20A C 0.49946(18) 0.7178(7) 0.6319(2) 0.1069(16) Uani 1 1 d . . . . .
C38B C 0.4915(2) 0.4744(7) 0.3345(2) 0.1230(18) Uani 1 1 d . . . . .
H38B H 0.493533 0.397791 0.315911 0.148 Uiso 1 1 calc R U . . .
C43B C 0.3558(3) 0.4306(11) 0.2541(2) 0.147(3) Uani 1 1 d . . . . .
H43B H 0.351936 0.501794 0.233245 0.176 Uiso 1 1 calc R U . . .
C27A C 0.36826(18) 0.8900(5) 0.58135(18) 0.0980(13) Uani 1 1 d . . . . .
C2B C 0.6811(3) 0.7439(11) 0.3767(4) 0.152(3) Uani 1 1 d . . . . .
C29A C 0.4282(2) 1.0168(7) 0.5436(3) 0.132(2) Uani 1 1 d . . . . .
H29A H 0.447967 1.088000 0.544754 0.158 Uiso 1 1 calc R U . . .
C13B C 0.78073(19) 0.2994(7) 0.4117(2) 0.1142(16) Uani 1 1 d . . . . .
H13A H 0.774304 0.234128 0.436312 0.137 Uiso 1 1 calc R U . . .
H13B H 0.811893 0.290825 0.403340 0.137 Uiso 1 1 calc R U . . .
C24A C 0.5481(2) 0.6386(8) 0.6887(2) 0.133(2) Uani 1 1 d . . . . .
H24A H 0.565056 0.568527 0.700521 0.159 Uiso 1 1 calc R U . . .
C16B C 0.7295(3) 0.1214(9) 0.3086(3) 0.150(3) Uani 1 1 d . . . . .
H16B H 0.729655 0.037951 0.294154 0.180 Uiso 1 1 calc R U . . .
C44B C 0.3840(2) 0.4439(7) 0.2927(2) 0.1244(18) Uani 1 1 d . . . . .
H44B H 0.399397 0.523435 0.296597 0.149 Uiso 1 1 calc R U . . .
C21A C 0.4977(2) 0.8388(8) 0.6543(3) 0.129(2) Uani 1 1 d . . . . .
H21A H 0.480221 0.907182 0.642067 0.154 Uiso 1 1 calc R U . . .
C28A C 0.3989(2) 0.9953(6) 0.5816(2) 0.1121(16) Uani 1 1 d . . . . .
H28A H 0.399664 1.052513 0.607762 0.135 Uiso 1 1 calc R U . . .
C33B C 0.45650(19) 0.4835(5) 0.36650(19) 0.1020(14) Uani 1 1 d . . . . .
C45A C 0.36487(19) 0.8436(6) 0.6743(2) 0.1025(14) Uani 1 1 d . . . . .
C15A C 0.5680(3) 0.6693(8) 0.4870(3) 0.159(3) Uani 1 1 d . . . . .
H15A H 0.552694 0.695838 0.459722 0.191 Uiso 1 1 calc R U . . .
C45B C 0.35817(19) 0.4884(6) 0.4184(2) 0.1102(15) Uani 1 1 d . . . . .
H45B H 0.357584 0.542644 0.391433 0.132 Uiso 1 1 calc R U . . .
C39B C 0.39030(19) 0.3415(6) 0.32622(19) 0.1069(16) Uani 1 1 d . . . . .
C34A C 0.2710(3) 1.0045(7) 0.6707(3) 0.141(3) Uani 1 1 d . . . . .
H34A H 0.270626 0.933712 0.692170 0.170 Uiso 1 1 calc R U . . .
C38A C 0.30175(18) 1.1155(6) 0.6064(2) 0.1155(16) Uani 1 1 d . . . . .
H38A H 0.321868 1.121136 0.581167 0.139 Uiso 1 1 calc R U . . .
C44A C 0.2716(2) 0.7518(7) 0.5768(3) 0.135(2) Uani 1 1 d . . . . .
H44A H 0.277570 0.813608 0.552883 0.162 Uiso 1 1 calc R U . . .
C49B C 0.38572(19) 0.3034(6) 0.4600(2) 0.1081(15) Uani 1 1 d . . . . .
H49B H 0.404566 0.230347 0.462730 0.130 Uiso 1 1 calc R U . . .
C37B C 0.5230(2) 0.5699(8) 0.3283(3) 0.137(2) Uani 1 1 d . . . . .
H37B H 0.545887 0.556579 0.306403 0.165 Uiso 1 1 calc R U . . .
C1B C 0.7061(2) 0.7760(9) 0.4167(3) 0.132(2) Uani 1 1 d . . . . .
C20B C 0.7074(2) 0.3904(7) 0.4779(2) 0.1223(18) Uani 1 1 d . . . . .
C30A C 0.3709(2) 0.8081(6) 0.5417(2) 0.1132(16) Uani 1 1 d . . . . .
H30A H 0.351986 0.734839 0.540176 0.136 Uiso 1 1 calc R U . . .
C14A C 0.5473(2) 0.6001(7) 0.5230(2) 0.1226(18) Uani 1 1 d . . . . .
C36B C 0.5212(2) 0.6827(8) 0.3535(3) 0.133(2) Uani 1 1 d . . . . .
H36B H 0.542684 0.748420 0.349716 0.160 Uiso 1 1 calc R U . . .
C50B C 0.38809(18) 0.3831(5) 0.41896(19) 0.1006(13) Uani 1 1 d . . . . .
C13A C 0.4999(2) 0.5605(8) 0.5198(2) 0.131(2) Uani 1 1 d . . . . .
H13C H 0.483748 0.624632 0.500529 0.157 Uiso 1 1 calc R U . . .
H13D H 0.497510 0.474008 0.504539 0.157 Uiso 1 1 calc R U . . .
C11B C 0.8198(2) 0.5780(6) 0.3850(3) 0.1270(19) Uani 1 1 d . . . . .
C12B C 0.8143(2) 0.5149(7) 0.4319(3) 0.1267(19) Uani 1 1 d . . . . .
H12A H 0.812070 0.582524 0.456529 0.152 Uiso 1 1 calc R U . . .
H12B H 0.839842 0.459279 0.438867 0.152 Uiso 1 1 calc R U . . .
C11A C 0.4326(2) 0.4151(7) 0.6157(3) 0.1310(19) Uani 1 1 d . . . . .
C46B C 0.3291(2) 0.5182(6) 0.4555(3) 0.1224(18) Uani 1 1 d . . . . .
H46B H 0.310388 0.591767 0.453562 0.147 Uiso 1 1 calc R U . . .
C14B C 0.75355(19) 0.2682(6) 0.3688(2) 0.1018(16) Uani 1 1 d . . . . .
C30B C 0.5237(3) 0.0435(10) 0.3934(7) 0.182(5) Uani 1 1 d . . . . .
H30B H 0.546406 -0.018568 0.397016 0.218 Uiso 1 1 calc R U . . .
C19A C 0.4730(2) 0.6911(7) 0.5873(2) 0.1223(18) Uani 1 1 d . . . . .
H19C H 0.441676 0.702460 0.594230 0.147 Uiso 1 1 calc R U . . .
H19D H 0.481192 0.755475 0.562960 0.147 Uiso 1 1 calc R U . . .
C10A C 0.3915(3) 0.3834(9) 0.6319(4) 0.164(3) Uani 1 1 d . . . . .
H10A H 0.366698 0.405389 0.613587 0.197 Uiso 1 1 calc R U . . .
C43A C 0.2377(3) 0.6624(12) 0.5693(5) 0.173(4) Uani 1 1 d . . . . .
H43A H 0.221966 0.663118 0.540698 0.208 Uiso 1 1 calc R U . . .
C36A C 0.2417(3) 1.2144(8) 0.6481(3) 0.139(2) Uani 1 1 d . . . . .
H36A H 0.221570 1.283659 0.652431 0.167 Uiso 1 1 calc R U . . .
C35B C 0.4863(3) 0.6996(7) 0.3857(3) 0.138(2) Uani 1 1 d . . . . .
H35B H 0.483855 0.778220 0.403140 0.166 Uiso 1 1 calc R U . . .
C32A C 0.4282(3) 0.9351(11) 0.5050(3) 0.149(3) Uani 1 1 d . . . . .
H32A H 0.447188 0.950938 0.479365 0.178 Uiso 1 1 calc R U . . .
C17A C 0.6338(3) 0.6587(11) 0.5302(4) 0.164(3) Uani 1 1 d . . . . .
H17A H 0.664122 0.675382 0.532959 0.196 Uiso 1 1 calc R U . . .
C7A C 0.4651(4) 0.3277(9) 0.6848(3) 0.167(3) Uani 1 1 d . . . . .
C48B C 0.3558(3) 0.3306(9) 0.4969(2) 0.130(2) Uani 1 1 d . . . . .
H48B H 0.354663 0.274443 0.523377 0.155 Uiso 1 1 calc R U . . .
C47A C 0.4122(3) 0.6990(10) 0.7227(4) 0.152(3) Uani 1 1 d . . . . .
H47A H 0.424544 0.615354 0.727831 0.182 Uiso 1 1 calc R U . . .
C3B C 0.6508(3) 0.8399(13) 0.3570(5) 0.187(4) Uani 1 1 d . . . . .
H3B H 0.634185 0.820671 0.329808 0.225 Uiso 1 1 calc R U . . .
C2A C 0.5504(3) 0.2158(10) 0.5850(4) 0.141(2) Uani 1 1 d . . . . .
C34B C 0.45545(18) 0.6002(6) 0.3917(2) 0.1137(15) Uani 1 1 d . . . . .
H34B H 0.432798 0.612917 0.413837 0.136 Uiso 1 1 calc R U . . .
C9A C 0.3859(5) 0.3209(12) 0.6739(5) 0.196(5) Uani 1 1 d . . . . .
H9A H 0.357728 0.297561 0.684598 0.235 Uiso 1 1 calc R U . . .
C18B C 0.7044(3) 0.3429(8) 0.3119(3) 0.142(2) Uani 1 1 d D . . . .
H18B H 0.687438 0.411196 0.298796 0.170 Uiso 0.629(19) 1 calc R U P A 1
C24B C 0.6420(3) 0.4002(9) 0.4340(3) 0.157(3) Uani 1 1 d . . . . .
C50A C 0.3750(2) 0.9392(7) 0.7073(2) 0.128(2) Uani 1 1 d . . . . .
H50A H 0.362821 1.023534 0.703055 0.154 Uiso 1 1 calc R U . . .
C18A C 0.6124(2) 0.5914(8) 0.5664(3) 0.139(2) Uani 1 1 d . . . . .
C19B C 0.7544(2) 0.4282(7) 0.47995(19) 0.1181(16) Uani 1 1 d . . . . .
H19A H 0.770627 0.364152 0.499196 0.142 Uiso 1 1 calc R U . . .
H19B H 0.757288 0.514974 0.494885 0.142 Uiso 1 1 calc R U . . .
C37A C 0.2728(2) 1.2204(7) 0.6133(3) 0.133(2) Uani 1 1 d . . . . .
H37A H 0.274698 1.295466 0.593867 0.159 Uiso 1 1 calc R U . . .
C41B C 0.3385(3) 0.2127(11) 0.2795(3) 0.152(3) Uani 1 1 d . . . . .
H41B H 0.322709 0.133723 0.276082 0.182 Uiso 1 1 calc R U . . .
C15B C 0.7547(2) 0.1453(8) 0.3485(3) 0.1279(19) Uani 1 1 d . . . . .
H15B H 0.772276 0.078360 0.361582 0.154 Uiso 1 1 calc R U . . .
C31A C 0.3998(3) 0.8288(8) 0.5043(2) 0.131(2) Uani 1 1 d . . . . .
H31A H 0.400041 0.770375 0.478517 0.157 Uiso 1 1 calc R U . . .
C40B C 0.3661(2) 0.2272(8) 0.3167(3) 0.123(2) Uani 1 1 d . . . . .
H40B H 0.369237 0.155710 0.337647 0.148 Uiso 1 1 calc R U . . .
C16A C 0.6134(4) 0.6986(12) 0.4931(6) 0.199(5) Uani 1 1 d . . . . .
H16A H 0.628430 0.747351 0.469832 0.238 Uiso 1 1 calc R U . . .
C28B C 0.4835(2) 0.2299(7) 0.4230(4) 0.144(3) Uani 1 1 d . . . . .
H28B H 0.478827 0.292129 0.447179 0.173 Uiso 1 1 calc R U . . .
C23B C 0.6209(3) 0.3309(10) 0.4732(5) 0.169(3) Uani 1 1 d . . . . .
H23B H 0.590611 0.313072 0.471878 0.202 Uiso 1 1 calc R U . . .
C22A C 0.5226(3) 0.8580(8) 0.6961(3) 0.142(2) Uani 1 1 d . . . . .
H22A H 0.521957 0.938912 0.712298 0.170 Uiso 1 1 calc R U . . .
C29B C 0.5170(3) 0.1371(10) 0.4285(5) 0.172(4) Uani 1 1 d . . . . .
H29B H 0.534818 0.138115 0.455633 0.206 Uiso 1 1 calc R U . . .
C49A C 0.4026(3) 0.9187(9) 0.7470(3) 0.143(2) Uani 1 1 d . . . . .
H49A H 0.408436 0.987530 0.768382 0.172 Uiso 1 1 calc R U . . .
C12A C 0.4404(2) 0.4730(8) 0.5684(3) 0.139(2) Uani 1 1 d . . . . .
H12C H 0.443505 0.402354 0.544915 0.167 Uiso 1 1 calc R U . . .
H12D H 0.415152 0.527445 0.559255 0.167 Uiso 1 1 calc R U . . .
C25A C 0.5047(5) 0.2949(15) 0.7148(4) 0.245(7) Uani 1 1 d . . . . .
H25D H 0.524777 0.240282 0.696734 0.367 Uiso 1 1 calc R U . . .
H25E H 0.495296 0.247735 0.742934 0.367 Uiso 1 1 calc R U . . .
H25F H 0.519418 0.375759 0.724036 0.367 Uiso 1 1 calc R U . . .
C9B C 0.8635(5) 0.6834(13) 0.3234(6) 0.220(7) Uani 1 1 d . . . . .
H9B H 0.890246 0.711803 0.310162 0.264 Uiso 1 1 calc R U . . .
C10B C 0.8617(3) 0.6181(8) 0.3700(4) 0.163(3) Uani 1 1 d . . . . .
H10B H 0.886975 0.604180 0.388464 0.196 Uiso 1 1 calc R U . . .
C47B C 0.3285(2) 0.4374(9) 0.4948(3) 0.135(2) Uani 1 1 d . . . . .
H47B H 0.309390 0.455847 0.520144 0.161 Uiso 1 1 calc R U . . .
C4B C 0.6471(4) 0.9602(15) 0.3794(6) 0.206(6) Uani 1 1 d . . . . .
H4B H 0.627026 1.022876 0.367847 0.247 Uiso 1 1 calc R U . . .
C39A C 0.29720(19) 0.7553(5) 0.6177(3) 0.1053(16) Uani 1 1 d . . . . .
C1A C 0.5753(3) 0.2498(10) 0.6259(4) 0.150(3) Uani 1 1 d . . . . .
C6A C 0.6039(3) 0.1573(12) 0.6464(4) 0.183(3) Uani 1 1 d . . . . .
H6A H 0.619880 0.179586 0.673806 0.219 Uiso 1 1 calc R U . . .
C48A C 0.4201(3) 0.7984(13) 0.7534(3) 0.156(3) Uani 1 1 d . . . . .
H48A H 0.438212 0.783132 0.779783 0.187 Uiso 1 1 calc R U . . .
C3A C 0.5551(4) 0.0876(13) 0.5656(5) 0.189(4) Uani 1 1 d . . . . .
H3A H 0.538548 0.063610 0.538811 0.226 Uiso 1 1 calc R U . . .
C6B C 0.7016(3) 0.9001(10) 0.4378(4) 0.158(3) Uani 1 1 d . . . . .
H6B H 0.718376 0.922091 0.464659 0.190 Uiso 1 1 calc R U . . .
C4A C 0.5838(5) -0.0031(14) 0.5857(7) 0.211(6) Uani 1 1 d . . . . .
H4A H 0.586665 -0.087613 0.572413 0.253 Uiso 1 1 calc R U . . .
C8B C 0.8257(6) 0.6999(14) 0.3011(6) 0.236(7) Uani 1 1 d . . . . .
H8B H 0.826801 0.745277 0.272043 0.283 Uiso 1 1 calc R U . . .
C7B C 0.7848(4) 0.6579(10) 0.3158(4) 0.187(4) Uani 1 1 d . . . . .
H7B H 0.759632 0.670682 0.297079 0.224 Uiso 0.371(19) 1 calc R U P A 2
C35A C 0.2404(3) 1.1051(8) 0.6764(3) 0.158(3) Uani 1 1 d . . . . .
H35A H 0.218719 1.097908 0.699960 0.190 Uiso 1 1 calc R U . . .
C40A C 0.2842(3) 0.6636(7) 0.6512(3) 0.141(2) Uani 1 1 d . . . . .
H40A H 0.299432 0.659214 0.680091 0.169 Uiso 1 1 calc R U . . .
C5A C 0.6088(4) 0.0318(15) 0.6262(8) 0.227(7) Uani 1 1 d . . . . .
H5A H 0.628610 -0.028957 0.639472 0.272 Uiso 1 1 calc R U . . .
C42A C 0.2274(3) 0.5721(12) 0.6044(8) 0.199(6) Uani 1 1 d . . . . .
H42A H 0.205129 0.509052 0.599847 0.239 Uiso 1 1 calc R U . . .
C8A C 0.4233(6) 0.2922(9) 0.7008(4) 0.197(5) Uani 1 1 d . . . . .
H8A H 0.420192 0.248503 0.729937 0.236 Uiso 1 1 calc R U . . .
B2 B 0.4225(2) 0.3581(6) 0.3738(2) 0.1010(16) Uani 1 1 d . . . . .
C25B C 0.6171(3) 0.4341(11) 0.3922(5) 0.217(5) Uani 1 1 d . . . . .
H25A H 0.621935 0.526188 0.384518 0.325 Uiso 1 1 calc R U . . .
H25B H 0.586095 0.419319 0.398074 0.325 Uiso 1 1 calc R U . . .
H25C H 0.626669 0.379578 0.365892 0.325 Uiso 1 1 calc R U . . .
C26A C 0.6381(3) 0.5545(11) 0.6099(4) 0.181(3) Uani 1 1 d . . . . .
H26G H 0.626433 0.601352 0.637108 0.272 Uiso 1 1 calc R U . . .
H26H H 0.668767 0.577902 0.605497 0.272 Uiso 1 1 calc R U . . .
H26I H 0.635726 0.460263 0.615246 0.272 Uiso 1 1 calc R U . . .
C5B C 0.6724(4) 0.9901(11) 0.4188(6) 0.185(4) Uani 1 1 d . . . . .
H5B H 0.669714 1.073627 0.432892 0.222 Uiso 1 1 calc R U . . .
C21B C 0.6884(3) 0.3198(9) 0.5143(3) 0.164(3) Uani 1 1 d . . . . .
H21B H 0.705096 0.291761 0.540452 0.197 Uiso 1 1 calc R U . . .
C23A C 0.5479(3) 0.7551(9) 0.7125(3) 0.142(2) Uani 1 1 d . . . . .
H23A H 0.565010 0.765380 0.739998 0.170 Uiso 1 1 calc R U . . .
C22B C 0.6444(4) 0.2920(12) 0.5114(5) 0.188(4) Uani 1 1 d . . . . .
H22B H 0.630507 0.245642 0.536034 0.226 Uiso 1 1 calc R U . . .
B1 B 0.3335(2) 0.8717(6) 0.6267(2) 0.0995(15) Uani 1 1 d . . . . .
C41A C 0.2492(4) 0.5775(10) 0.6434(6) 0.197(4) Uani 1 1 d . . . . .
H41A H 0.241147 0.520012 0.668015 0.236 Uiso 1 1 calc R U . . .
C26B C 0.7462(7) 0.655(2) 0.2798(5) 0.233(10) Uani 0.629(19) 1 d . . P A 1
H26A H 0.732808 0.568115 0.279854 0.350 Uiso 0.629(19) 1 calc R U P A 1
H26B H 0.757240 0.674456 0.248289 0.350 Uiso 0.629(19) 1 calc R U P A 1
H26C H 0.724429 0.720266 0.288659 0.350 Uiso 0.629(19) 1 calc R U P A 1
C26C C 0.6851(12) 0.4586(17) 0.2850(8) 0.24(2) Uani 0.371(19) 1 d D . P A 2
H26D H 0.655380 0.475049 0.295980 0.356 Uiso 0.371(19) 1 calc R U P A 2
H26E H 0.684609 0.438567 0.251406 0.356 Uiso 0.371(19) 1 calc R U P A 2
H26F H 0.703022 0.536319 0.290421 0.356 Uiso 0.371(19) 1 calc R U 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
Co1A O2A 1.908(6) . ?
Co1A O1A 1.881(5) . ?
Co1A N2A 1.948(5) . ?
Co1A N1A 2.039(7) . ?
Co1A N3A 2.075(5) . ?
Co1A N4A 1.982(5) . ?
Co1B O1B 1.897(5) . ?
Co1B N4B 1.976(4) . ?
Co1B N3B 2.062(6) . ?
Co1B O2B 1.876(5) . ?
Co1B N2B 1.977(5) . ?
Co1B N1B 2.006(6) . ?
O1B C1B 1.354(9) . ?
O2A C2A 1.326(10) . ?
O1A C1A 1.328(10) . ?
N4B C13B 1.461(8) . ?
N4B C12B 1.488(7) . ?
N4B C19B 1.473(7) . ?
N3B C20B 1.349(8) . ?
N3B C24B 1.356(9) . ?
N2A C20A 1.315(8) . ?
N2A C24A 1.351(8) . ?
N1A C11A 1.358(9) . ?
N1A C7A 1.367(11) . ?
O2B C2B 1.325(11) . ?
N3A C14A 1.339(8) . ?
N3A C18A 1.365(9) . ?
N4A C13A 1.482(8) . ?
N4A C19A 1.484(8) . ?
N4A C12A 1.461(8) . ?
N2B C14B 1.332(8) . ?
N2B C18B 1.336(9) . ?
N1B C11B 1.351(9) . ?
N1B C7B 1.343(10) . ?
C33A C34A 1.393(8) . ?
C33A C38A 1.363(7) . ?
C33A B1 1.634(8) . ?
C17B H17B 0.9300 . ?
C17B C16B 1.348(11) . ?
C17B C18B 1.360(11) . ?
C27B C32B 1.392(9) . ?
C27B C28B 1.411(11) . ?
C27B B2 1.625(9) . ?
C32B H32B 0.9300 . ?
C32B C31B 1.388(11) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.382(13) . ?
C42B C41B 1.384(13) . ?
C31B H31B 0.9300 . ?
C31B C30B 1.355(17) . ?
C46A H46A 0.9300 . ?
C46A C45A 1.370(9) . ?
C46A C47A 1.429(11) . ?
C20A C21A 1.368(9) . ?
C20A C19A 1.502(8) . ?
C38B H38B 0.9300 . ?
C38B C33B 1.384(8) . ?
C38B C37B 1.360(9) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.377(11) . ?
C27A C28A 1.402(8) . ?
C27A C30A 1.382(8) . ?
C27A B1 1.655(8) . ?
C2B C1B 1.385(11) . ?
C2B C3B 1.436(13) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.398(9) . ?
C29A C32A 1.354(11) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B C14B 1.484(8) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.346(10) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.369(11) . ?
C44B H44B 0.9300 . ?
C44B C39B 1.404(8) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.401(11) . ?
C28A H28A 0.9300 . ?
C33B C34B 1.367(8) . ?
C33B B2 1.635(9) . ?
C45A C50A 1.366(8) . ?
C45A B1 1.653(9) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.372(10) . ?
C15A C16A 1.406(13) . ?
C45B H45B 0.9300 . ?
C45B C50B 1.389(8) . ?
C45B C46B 1.388(8) . ?
C39B C40B 1.384(9) . ?
C39B B2 1.652(9) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.375(10) . ?
C38A H38A 0.9300 . ?
C38A C37A 1.381(9) . ?
C44A H44A 0.9300 . ?
C44A C43A 1.374(13) . ?
C44A C39A 1.379(10) . ?
C49B H49B 0.9300 . ?
C49B C50B 1.400(8) . ?
C49B C48B 1.396(9) . ?
C37B H37B 0.9300 . ?
C37B C36B 1.336(11) . ?
C1B C6B 1.385(12) . ?
C20B C19B 1.464(9) . ?
C20B C21B 1.368(10) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.374(9) . ?
C14A C13A 1.483(9) . ?
C36B H36B 0.9300 . ?
C36B C35B 1.393(10) . ?
C50B B2 1.651(8) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C11B C12B 1.464(10) . ?
C11B C10B 1.389(10) . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C11A C10A 1.354(10) . ?
C11A C12A 1.463(11) . ?
C46B H46B 0.9300 . ?
C46B C47B 1.367(10) . ?
C14B C15B 1.358(9) . ?
C30B H30B 0.9300 . ?
C30B C29B 1.372(17) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.340(14) . ?
C43A H43A 0.9300 . ?
C43A C42A 1.370(18) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.351(10) . ?
C36A C35A 1.354(11) . ?
C35B H35B 0.9300 . ?
C35B C34B 1.372(8) . ?
C32A H32A 0.9300 . ?
C32A C31A 1.367(11) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.377(13) . ?
C17A C16A 1.271(15) . ?
C7A C25A 1.493(15) . ?
C7A C8A 1.382(14) . ?
C48B H48B 0.9300 . ?
C48B C47B 1.352(10) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.337(12) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.365(18) . ?
C2A C1A 1.410(12) . ?
C2A C3A 1.404(13) . ?
C34B H34B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.382(16) . ?
C18B H18B 0.9300 . ?
C18B C26C 1.5006(15) . ?
C24B C23B 1.444(14) . ?
C24B C25B 1.430(15) . ?
C50A H50A 0.9300 . ?
C50A C49A 1.400(10) . ?
C18A C26A 1.487(12) . ?
C19B H19A 0.9700 . ?
C19B H19B 0.9700 . ?
C37A H37A 0.9300 . ?
C41B H41B 0.9300 . ?
C41B C40B 1.338(10) . ?
C15B H15B 0.9300 . ?
C31A H31A 0.9300 . ?
C40B H40B 0.9300 . ?
C16A H16A 0.9300 . ?
C28B H28B 0.9300 . ?
C28B C29B 1.381(12) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.338(14) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.361(10) . ?
C29B H29B 0.9300 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.330(12) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.459(18) . ?
C9B C8B 1.31(2) . ?
C10B H10B 0.9300 . ?
C47B H47B 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.371(16) . ?
C39A C40A 1.369(9) . ?
C39A B1 1.618(9) . ?
C1A C6A 1.390(13) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.389(17) . ?
C48A H48A 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.375(18) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.368(15) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.40(2) . ?
C8B H8B 0.9300 . ?
C8B C7B 1.363(16) . ?
C7B H7B 0.9300 . ?
C7B C26B 1.54(2) . ?
C35A H35A 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.379(13) . ?
C5A H5A 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C41A 1.274(18) . ?
C8A H8A 0.9300 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C26A H26G 0.9600 . ?
C26A H26H 0.9600 . ?
C26A H26I 0.9600 . ?
C5B H5B 0.9300 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.354(13) . ?
C23A H23A 0.9300 . ?
C22B H22B 0.9300 . ?
C41A H41A 0.9300 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C26C H26D 0.9600 . ?
C26C H26E 0.9600 . ?
C26C H26F 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
O2A Co1A N2A 176.9(3) . . ?
O2A Co1A N1A 87.8(2) . . ?
O2A Co1A N3A 91.4(2) . . ?
O2A Co1A N4A 91.5(3) . . ?
O1A Co1A O2A 87.1(3) . . ?
O1A Co1A N2A 95.9(2) . . ?
O1A Co1A N1A 99.3(3) . . ?
O1A Co1A N3A 96.7(2) . . ?
O1A Co1A N4A 177.8(2) . . ?
N2A Co1A N1A 91.4(2) . . ?
N2A Co1A N3A 88.5(2) . . ?
N2A Co1A N4A 85.5(2) . . ?
N1A Co1A N3A 164.0(2) . . ?
N4A Co1A N1A 82.4(2) . . ?
N4A Co1A N3A 81.6(2) . . ?
O1B Co1B N4B 90.2(2) . . ?
O1B Co1B N3B 91.1(2) . . ?
O1B Co1B N2B 176.1(2) . . ?
O1B Co1B N1B 87.8(2) . . ?
N4B Co1B N3B 81.7(2) . . ?
N4B Co1B N2B 85.9(2) . . ?
N4B Co1B N1B 82.9(2) . . ?
O2B Co1B O1B 86.6(3) . . ?
O2B Co1B N4B 176.9(3) . . ?
O2B Co1B N3B 98.2(3) . . ?
O2B Co1B N2B 97.3(3) . . ?
O2B Co1B N1B 97.2(3) . . ?
N2B Co1B N3B 88.8(2) . . ?
N2B Co1B N1B 91.2(2) . . ?
N1B Co1B N3B 164.5(2) . . ?
C1B O1B Co1B 109.9(5) . . ?
C2A O2A Co1A 109.1(5) . . ?
C1A O1A Co1A 109.9(6) . . ?
C13B N4B Co1B 109.7(3) . . ?
C13B N4B C12B 112.6(5) . . ?
C13B N4B C19B 112.3(5) . . ?
C12B N4B Co1B 107.6(4) . . ?
C19B N4B Co1B 105.3(3) . . ?
C19B N4B C12B 109.0(5) . . ?
C20B N3B Co1B 110.6(4) . . ?
C20B N3B C24B 118.0(7) . . ?
C24B N3B Co1B 131.2(6) . . ?
C20A N2A Co1A 115.0(4) . . ?
C20A N2A C24A 119.2(6) . . ?
C24A N2A Co1A 125.7(5) . . ?
C11A N1A Co1A 111.6(5) . . ?
C11A N1A C7A 118.0(8) . . ?
C7A N1A Co1A 130.3(7) . . ?
C2B O2B Co1B 109.9(5) . . ?
C14A N3A Co1A 110.9(4) . . ?
C14A N3A C18A 117.0(6) . . ?
C18A N3A Co1A 132.0(6) . . ?
C13A N4A Co1A 105.6(4) . . ?
C13A N4A C19A 110.4(5) . . ?
C19A N4A Co1A 110.2(3) . . ?
C12A N4A Co1A 107.3(4) . . ?
C12A N4A C13A 110.1(5) . . ?
C12A N4A C19A 113.1(5) . . ?
C14B N2B Co1B 113.0(4) . . ?
C14B N2B C18B 118.7(6) . . ?
C18B N2B Co1B 128.1(5) . . ?
C11B N1B Co1B 111.4(4) . . ?
C7B N1B Co1B 127.8(7) . . ?
C7B N1B C11B 120.7(8) . . ?
C34A C33A B1 118.9(5) . . ?
C38A C33A C34A 113.7(5) . . ?
C38A C33A B1 127.3(5) . . ?
C16B C17B H17B 119.8 . . ?
C16B C17B C18B 120.5(7) . . ?
C18B C17B H17B 119.8 . . ?
C32B C27B C28B 115.0(6) . . ?
C32B C27B B2 124.7(6) . . ?
C28B C27B B2 119.9(6) . . ?
C27B C32B H32B 118.4 . . ?
C31B C32B C27B 123.3(9) . . ?
C31B C32B H32B 118.4 . . ?
C43B C42B H42B 121.5 . . ?
C43B C42B C41B 116.9(8) . . ?
C41B C42B H42B 121.5 . . ?
C32B C31B H31B 120.6 . . ?
C30B C31B C32B 118.9(10) . . ?
C30B C31B H31B 120.6 . . ?
C45A C46A H46A 119.3 . . ?
C45A C46A C47A 121.4(8) . . ?
C47A C46A H46A 119.3 . . ?
N2A C20A C21A 121.7(6) . . ?
N2A C20A C19A 117.1(6) . . ?
C21A C20A C19A 121.2(6) . . ?
C33B C38B H38B 117.7 . . ?
C37B C38B H38B 117.7 . . ?
C37B C38B C33B 124.5(7) . . ?
C42B C43B H43B 119.5 . . ?
C44B C43B C42B 121.0(8) . . ?
C44B C43B H43B 119.5 . . ?
C28A C27A B1 119.7(5) . . ?
C30A C27A C28A 114.5(5) . . ?
C30A C27A B1 125.7(5) . . ?
O2B C2B C1B 118.4(8) . . ?
O2B C2B C3B 121.7(10) . . ?
C1B C2B C3B 119.8(11) . . ?
C28A C29A H29A 119.7 . . ?
C32A C29A H29A 119.7 . . ?
C32A C29A C28A 120.7(7) . . ?
N4B C13B H13A 108.7 . . ?
N4B C13B H13B 108.7 . . ?
N4B C13B C14B 114.2(5) . . ?
H13A C13B H13B 107.6 . . ?
C14B C13B H13A 108.7 . . ?
C14B C13B H13B 108.7 . . ?
N2A C24A H24A 119.0 . . ?
C23A C24A N2A 122.1(7) . . ?
C23A C24A H24A 119.0 . . ?
C17B C16B H16B 120.6 . . ?
C17B C16B C15B 118.8(8) . . ?
C15B C16B H16B 120.6 . . ?
C43B C44B H44B 118.9 . . ?
C43B C44B C39B 122.3(8) . . ?
C39B C44B H44B 118.9 . . ?
C20A C21A H21A 120.6 . . ?
C20A C21A C22A 118.8(7) . . ?
C22A C21A H21A 120.6 . . ?
C27A C28A H28A 119.1 . . ?
C29A C28A C27A 121.9(7) . . ?
C29A C28A H28A 119.1 . . ?
C38B C33B B2 120.4(5) . . ?
C34B C33B C38B 114.0(6) . . ?
C34B C33B B2 125.6(5) . . ?
C46A C45A B1 121.6(6) . . ?
C50A C45A C46A 115.0(6) . . ?
C50A C45A B1 123.3(6) . . ?
C14A C15A H15A 121.3 . . ?
C14A C15A C16A 117.3(9) . . ?
C16A C15A H15A 121.3 . . ?
C50B C45B H45B 117.8 . . ?
C46B C45B H45B 117.8 . . ?
C46B C45B C50B 124.4(6) . . ?
C44B C39B B2 122.8(6) . . ?
C40B C39B C44B 114.1(6) . . ?
C40B C39B B2 123.1(6) . . ?
C33A C34A H34A 118.5 . . ?
C35A C34A C33A 123.0(7) . . ?
C35A C34A H34A 118.5 . . ?
C33A C38A H38A 118.0 . . ?
C33A C38A C37A 124.0(6) . . ?
C37A C38A H38A 118.0 . . ?
C43A C44A H44A 118.1 . . ?
C43A C44A C39A 123.9(9) . . ?
C39A C44A H44A 118.1 . . ?
C50B C49B H49B 119.1 . . ?
C48B C49B H49B 119.1 . . ?
C48B C49B C50B 121.7(6) . . ?
C38B C37B H37B 119.9 . . ?
C36B C37B C38B 120.1(7) . . ?
C36B C37B H37B 119.9 . . ?
O1B C1B C2B 114.9(8) . . ?
O1B C1B C6B 125.0(9) . . ?
C6B C1B C2B 120.0(9) . . ?
N3B C20B C19B 114.9(6) . . ?
N3B C20B C21B 124.4(7) . . ?
C21B C20B C19B 120.6(7) . . ?
C27A C30A H30A 118.2 . . ?
C31A C30A C27A 123.6(6) . . ?
C31A C30A H30A 118.2 . . ?
N3A C14A C15A 122.9(6) . . ?
N3A C14A C13A 115.2(6) . . ?
C15A C14A C13A 121.9(7) . . ?
C37B C36B H36B 120.8 . . ?
C37B C36B C35B 118.4(6) . . ?
C35B C36B H36B 120.8 . . ?
C45B C50B C49B 114.3(5) . . ?
C45B C50B B2 120.9(5) . . ?
C49B C50B B2 124.8(5) . . ?
N4A C13A C14A 109.4(5) . . ?
N4A C13A H13C 109.8 . . ?
N4A C13A H13D 109.8 . . ?
C14A C13A H13C 109.8 . . ?
C14A C13A H13D 109.8 . . ?
H13C C13A H13D 108.2 . . ?
N1B C11B C12B 117.2(6) . . ?
N1B C11B C10B 122.9(8) . . ?
C10B C11B C12B 119.8(8) . . ?
N4B C12B H12A 109.9 . . ?
N4B C12B H12B 109.9 . . ?
C11B C12B N4B 109.0(5) . . ?
C11B C12B H12A 109.9 . . ?
C11B C12B H12B 109.9 . . ?
H12A C12B H12B 108.3 . . ?
N1A C11A C12A 114.9(6) . . ?
C10A C11A N1A 122.1(8) . . ?
C10A C11A C12A 122.9(8) . . ?
C45B C46B H46B 120.7 . . ?
C47B C46B C45B 118.7(6) . . ?
C47B C46B H46B 120.7 . . ?
N2B C14B C13B 117.0(5) . . ?
N2B C14B C15B 122.1(6) . . ?
C15B C14B C13B 120.9(6) . . ?
C31B C30B H30B 119.4 . . ?
C31B C30B C29B 121.2(9) . . ?
C29B C30B H30B 119.4 . . ?
N4A C19A C20A 112.1(5) . . ?
N4A C19A H19C 109.2 . . ?
N4A C19A H19D 109.2 . . ?
C20A C19A H19C 109.2 . . ?
C20A C19A H19D 109.2 . . ?
H19C C19A H19D 107.9 . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A C11A 121.0(11) . . ?
C9A C10A H10A 119.5 . . ?
C44A C43A H43A 120.3 . . ?
C42A C43A C44A 119.5(11) . . ?
C42A C43A H43A 120.3 . . ?
C37A C36A H36A 120.8 . . ?
C37A C36A C35A 118.4(7) . . ?
C35A C36A H36A 120.8 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B C36B 119.9(7) . . ?
C34B C35B H35B 120.0 . . ?
C29A C32A H32A 120.5 . . ?
C29A C32A C31A 119.0(6) . . ?
C31A C32A H32A 120.5 . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C16A C17A C18A 121.9(10) . . ?
N1A C7A C25A 120.9(10) . . ?
N1A C7A C8A 119.8(10) . . ?
C8A C7A C25A 119.3(11) . . ?
C49B C48B H48B 119.5 . . ?
C47B C48B C49B 121.0(6) . . ?
C47B C48B H48B 119.5 . . ?
C46A C47A H47A 120.3 . . ?
C48A C47A C46A 119.5(8) . . ?
C48A C47A H47A 120.3 . . ?
C2B C3B H3B 121.0 . . ?
C4B C3B C2B 118.0(12) . . ?
C4B C3B H3B 121.0 . . ?
O2A C2A C1A 116.9(8) . . ?
O2A C2A C3A 124.4(11) . . ?
C3A C2A C1A 118.7(11) . . ?
C33B C34B C35B 123.1(6) . . ?
C33B C34B H34B 118.5 . . ?
C35B C34B H34B 118.5 . . ?
C10A C9A H9A 120.9 . . ?
C10A C9A C8A 118.2(11) . . ?
C8A C9A H9A 120.9 . . ?
N2B C18B C17B 120.9(7) . . ?
N2B C18B H18B 119.5 . . ?
N2B C18B C26C 119.2(11) . . ?
C17B C18B H18B 119.5 . . ?
C17B C18B C26C 118.7(11) . . ?
N3B C24B C23B 118.2(8) . . ?
N3B C24B C25B 121.6(10) . . ?
C25B C24B C23B 120.2(9) . . ?
C45A C50A H50A 117.8 . . ?
C45A C50A C49A 124.3(7) . . ?
C49A C50A H50A 117.8 . . ?
N3A C18A C17A 120.7(8) . . ?
N3A C18A C26A 120.7(8) . . ?
C17A C18A C26A 118.6(8) . . ?
N4B C19B H19A 109.7 . . ?
N4B C19B H19B 109.7 . . ?
C20B C19B N4B 110.0(5) . . ?
C20B C19B H19A 109.7 . . ?
C20B C19B H19B 109.7 . . ?
H19A C19B H19B 108.2 . . ?
C38A C37A H37A 119.9 . . ?
C36A C37A C38A 120.2(6) . . ?
C36A C37A H37A 119.9 . . ?
C42B C41B H41B 119.4 . . ?
C40B C41B C42B 121.3(9) . . ?
C40B C41B H41B 119.4 . . ?
C16B C15B H15B 120.5 . . ?
C14B C15B C16B 119.0(7) . . ?
C14B C15B H15B 120.5 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.3(7) . . ?
C32A C31A H31A 119.9 . . ?
C39B C40B H40B 117.8 . . ?
C41B C40B C39B 124.4(8) . . ?
C41B C40B H40B 117.8 . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A C15A 120.1(11) . . ?
C17A C16A H16A 119.9 . . ?
C27B C28B H28B 118.9 . . ?
C29B C28B C27B 122.2(9) . . ?
C29B C28B H28B 118.9 . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B C24B 120.8(8) . . ?
C22B C23B H23B 119.6 . . ?
C21A C22A H22A 120.8 . . ?
C23A C22A C21A 118.4(7) . . ?
C23A C22A H22A 120.8 . . ?
C30B C29B C28B 119.5(10) . . ?
C30B C29B H29B 120.3 . . ?
C28B C29B H29B 120.3 . . ?
C50A C49A H49A 120.8 . . ?
C48A C49A C50A 118.3(8) . . ?
C48A C49A H49A 120.8 . . ?
N4A C12A C11A 110.7(6) . . ?
N4A C12A H12C 109.5 . . ?
N4A C12A H12D 109.5 . . ?
C11A C12A H12C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
H12C C12A H12D 108.1 . . ?
C7A C25A H25D 109.5 . . ?
C7A C25A H25E 109.5 . . ?
C7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C10B C9B H9B 121.6 . . ?
C8B C9B H9B 121.6 . . ?
C8B C9B C10B 116.7(12) . . ?
C11B C10B C9B 115.7(10) . . ?
C11B C10B H10B 122.1 . . ?
C9B C10B H10B 122.1 . . ?
C46B C47B H47B 120.1 . . ?
C48B C47B C46B 119.9(6) . . ?
C48B C47B H47B 120.1 . . ?
C3B C4B H4B 119.5 . . ?
C3B C4B C5B 121.1(12) . . ?
C5B C4B H4B 119.5 . . ?
C44A C39A B1 121.6(6) . . ?
C40A C39A C44A 112.8(6) . . ?
C40A C39A B1 124.9(6) . . ?
O1A C1A C2A 116.9(8) . . ?
O1A C1A C6A 122.9(10) . . ?
C6A C1A C2A 120.2(10) . . ?
C1A C6A H6A 119.9 . . ?
C5A C6A C1A 120.2(13) . . ?
C5A C6A H6A 119.9 . . ?
C47A C48A H48A 119.3 . . ?
C49A C48A C47A 121.4(9) . . ?
C49A C48A H48A 119.3 . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 120.9(13) . . ?
C4A C3A H3A 119.5 . . ?
C1B C6B H6B 120.3 . . ?
C5B C6B C1B 119.4(11) . . ?
C5B C6B H6B 120.3 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0(13) . . ?
C5A C4A H4A 120.0 . . ?
C9B C8B H8B 116.5 . . ?
C9B C8B C7B 127.0(15) . . ?
C7B C8B H8B 116.5 . . ?
N1B C7B C8B 116.9(12) . . ?
N1B C7B H7B 121.6 . . ?
N1B C7B C26B 122.5(11) . . ?
C8B C7B H7B 121.6 . . ?
C8B C7B C26B 119.4(12) . . ?
C34A C35A H35A 119.7 . . ?
C36A C35A C34A 120.6(7) . . ?
C36A C35A H35A 119.7 . . ?
C39A C40A H40A 118.9 . . ?
C39A C40A C41A 122.2(10) . . ?
C41A C40A H40A 118.9 . . ?
C6A C5A C4A 119.9(14) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C43A C42A H42A 121.1 . . ?
C41A C42A C43A 117.8(11) . . ?
C41A C42A H42A 121.1 . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A C7A 120.7(11) . . ?
C9A C8A H8A 119.6 . . ?
C27B B2 C33B 102.8(5) . . ?
C27B B2 C39B 113.7(5) . . ?
C27B B2 C50B 113.5(5) . . ?
C33B B2 C39B 110.2(4) . . ?
C33B B2 C50B 111.7(4) . . ?
C50B B2 C39B 105.2(4) . . ?
C24B C25B H25A 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C24B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C18A C26A H26G 109.5 . . ?
C18A C26A H26H 109.5 . . ?
C18A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B C4B 121.6(12) . . ?
C6B C5B H5B 119.2 . . ?
C20B C21B H21B 120.9 . . ?
C22B C21B C20B 118.1(10) . . ?
C22B C21B H21B 120.9 . . ?
C24A C23A C22A 119.7(7) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
C23B C22B C21B 120.3(11) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C33A B1 C27A 111.5(4) . . ?
C33A B1 C45A 111.1(4) . . ?
C45A B1 C27A 105.8(4) . . ?
C39A B1 C33A 103.0(4) . . ?
C39A B1 C27A 112.8(5) . . ?
C39A B1 C45A 112.8(5) . . ?
C40A C41A H41A 118.1 . . ?
C42A C41A C40A 123.7(13) . . ?
C42A C41A H41A 118.1 . . ?
C7B C26B H26A 109.5 . . ?
C7B C26B H26B 109.5 . . ?
C7B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B C26C H26D 109.5 . . ?
C18B C26C H26E 109.5 . . ?
C18B C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 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
Co1A O2A C2A C1A -3.7(8) . . . . ?
Co1A O2A C2A C3A 175.8(6) . . . . ?
Co1A O1A C1A C2A 1.5(9) . . . . ?
Co1A O1A C1A C6A -176.3(7) . . . . ?
Co1A N2A C20A C21A -175.9(5) . . . . ?
Co1A N2A C20A C19A 3.6(7) . . . . ?
Co1A N2A C24A C23A 175.6(6) . . . . ?
Co1A N1A C11A C10A -176.1(6) . . . . ?
Co1A N1A C11A C12A 7.2(8) . . . . ?
Co1A N1A C7A C25A -4.8(12) . . . . ?
Co1A N1A C7A C8A 177.0(6) . . . . ?
Co1A N3A C14A C15A 178.9(6) . . . . ?
Co1A N3A C14A C13A -4.0(7) . . . . ?
Co1A N3A C18A C17A -179.2(6) . . . . ?
Co1A N3A C18A C26A 1.4(10) . . . . ?
Co1A N4A C13A C14A -44.5(6) . . . . ?
Co1A N4A C19A C20A -2.5(6) . . . . ?
Co1A N4A C12A C11A 39.3(7) . . . . ?
Co1B O1B C1B C2B 4.5(7) . . . . ?
Co1B O1B C1B C6B -178.7(6) . . . . ?
Co1B N4B C13B C14B -0.6(6) . . . . ?
Co1B N4B C12B C11B -36.4(6) . . . . ?
Co1B N4B C19B C20B 44.8(6) . . . . ?
Co1B N3B C20B C19B 3.3(7) . . . . ?
Co1B N3B C20B C21B -177.5(6) . . . . ?
Co1B N3B C24B C23B 179.3(5) . . . . ?
Co1B N3B C24B C25B -0.9(11) . . . . ?
Co1B O2B C2B C1B 0.4(10) . . . . ?
Co1B O2B C2B C3B 179.7(7) . . . . ?
Co1B N2B C14B C13B -6.2(6) . . . . ?
Co1B N2B C14B C15B 173.9(5) . . . . ?
Co1B N2B C18B C17B -172.9(6) . . . . ?
Co1B N2B C18B C26C 20(2) . . . . ?
Co1B N1B C11B C12B -1.2(7) . . . . ?
Co1B N1B C11B C10B -179.7(5) . . . . ?
Co1B N1B C7B C8B 178.3(9) . . . . ?
Co1B N1B C7B C26B -14.6(16) . . . . ?
O1B Co1B O2B C2B 1.7(6) . . . . ?
O1B C1B C6B C5B -176.6(7) . . . . ?
O2A Co1A O1A C1A -2.8(5) . . . . ?
O2A C2A C1A O1A 1.6(10) . . . . ?
O2A C2A C1A C6A 179.5(8) . . . . ?
O2A C2A C3A C4A 179.8(9) . . . . ?
O1A C1A C6A C5A 179.1(9) . . . . ?
N4B Co1B O1B C1B 176.7(4) . . . . ?
N4B C13B C14B N2B 4.6(7) . . . . ?
N4B C13B C14B C15B -175.5(6) . . . . ?
N3B Co1B O1B C1B -101.6(4) . . . . ?
N3B Co1B O2B C2B 92.4(6) . . . . ?
N3B C20B C19B N4B -32.2(8) . . . . ?
N3B C20B C21B C22B -1.6(13) . . . . ?
N3B C24B C23B C22B -4.0(13) . . . . ?
N2A Co1A O1A C1A 176.9(5) . . . . ?
N2A C20A C21A C22A -1.2(10) . . . . ?
N2A C20A C19A N4A -0.6(8) . . . . ?
N2A C24A C23A C22A 1.3(13) . . . . ?
N1A Co1A O1A C1A 84.5(6) . . . . ?
N1A C11A C10A C9A -1.8(13) . . . . ?
N1A C11A C12A N4A -31.2(9) . . . . ?
N1A C7A C8A C9A -1.8(14) . . . . ?
O2B Co1B O1B C1B -3.5(5) . . . . ?
O2B C2B C1B O1B -3.4(10) . . . . ?
O2B C2B C1B C6B 179.6(7) . . . . ?
O2B C2B C3B C4B 179.5(9) . . . . ?
N3A Co1A O1A C1A -93.9(5) . . . . ?
N3A C14A C13A N4A 32.5(8) . . . . ?
N2B Co1B O2B C2B -177.8(6) . . . . ?
N2B C14B C15B C16B 0.8(10) . . . . ?
N1B Co1B O1B C1B 93.8(4) . . . . ?
N1B Co1B O2B C2B -85.6(6) . . . . ?
N1B C11B C12B N4B 25.2(8) . . . . ?
N1B C11B C10B C9B 0.1(11) . . . . ?
C33A C34A C35A C36A -4.4(14) . . . . ?
C33A C38A C37A C36A -2.9(11) . . . . ?
C17B C16B C15B C14B 0.1(12) . . . . ?
C27B C32B C31B C30B 0.9(13) . . . . ?
C27B C28B C29B C30B -1.0(13) . . . . ?
C32B C27B C28B C29B 2.3(10) . . . . ?
C32B C27B B2 C33B -106.9(6) . . . . ?
C32B C27B B2 C39B 12.1(8) . . . . ?
C32B C27B B2 C50B 132.3(6) . . . . ?
C32B C31B C30B C29B 0.5(15) . . . . ?
C42B C43B C44B C39B -1.8(10) . . . . ?
C42B C41B C40B C39B 2.0(11) . . . . ?
C31B C30B C29B C28B -0.4(15) . . . . ?
C46A C45A C50A C49A -1.2(9) . . . . ?
C46A C45A B1 C33A 162.7(5) . . . . ?
C46A C45A B1 C27A -76.1(6) . . . . ?
C46A C45A B1 C39A 47.7(7) . . . . ?
C46A C47A C48A C49A 0.4(13) . . . . ?
C20A N2A C24A C23A -1.9(11) . . . . ?
C20A C21A C22A C23A 0.5(11) . . . . ?
C38B C33B C34B C35B 0.0(9) . . . . ?
C38B C33B B2 C27B 49.8(7) . . . . ?
C38B C33B B2 C39B -71.7(7) . . . . ?
C38B C33B B2 C50B 171.8(5) . . . . ?
C38B C37B C36B C35B -0.4(12) . . . . ?
C43B C42B C41B C40B -3.1(12) . . . . ?
C43B C44B C39B C40B 0.5(9) . . . . ?
C43B C44B C39B B2 -177.5(5) . . . . ?
C27A C30A C31A C32A 0.1(10) . . . . ?
C2B C1B C6B C5B 0.1(12) . . . . ?
C2B C3B C4B C5B 1.8(16) . . . . ?
C29A C32A C31A C30A 1.9(10) . . . . ?
C13B N4B C12B C11B 84.6(6) . . . . ?
C13B N4B C19B C20B -74.5(6) . . . . ?
C13B C14B C15B C16B -179.2(6) . . . . ?
C24A N2A C20A C21A 1.9(9) . . . . ?
C24A N2A C20A C19A -178.6(6) . . . . ?
C16B C17B C18B N2B -1.3(13) . . . . ?
C16B C17B C18B C26C 165.7(19) . . . . ?
C44B C39B C40B C41B -0.6(9) . . . . ?
C44B C39B B2 C27B -133.0(6) . . . . ?
C44B C39B B2 C33B -18.3(7) . . . . ?
C44B C39B B2 C50B 102.3(6) . . . . ?
C21A C20A C19A N4A 178.9(6) . . . . ?
C21A C22A C23A C24A -0.5(12) . . . . ?
C28A C27A C30A C31A -2.1(8) . . . . ?
C28A C27A B1 C33A 58.4(7) . . . . ?
C28A C27A B1 C45A -62.5(6) . . . . ?
C28A C27A B1 C39A 173.7(5) . . . . ?
C28A C29A C32A C31A -1.7(10) . . . . ?
C33B C38B C37B C36B -1.0(12) . . . . ?
C45A C46A C47A C48A -1.9(12) . . . . ?
C45A C50A C49A C48A -0.1(12) . . . . ?
C15A C14A C13A N4A -150.3(7) . . . . ?
C45B C50B B2 C27B 177.8(5) . . . . ?
C45B C50B B2 C33B 62.2(7) . . . . ?
C45B C50B B2 C39B -57.4(6) . . . . ?
C45B C46B C47B C48B -0.3(10) . . . . ?
C34A C33A C38A C37A 0.5(10) . . . . ?
C34A C33A B1 C27A 179.2(6) . . . . ?
C34A C33A B1 C45A -63.0(7) . . . . ?
C34A C33A B1 C39A 58.0(7) . . . . ?
C38A C33A C34A C35A 3.1(11) . . . . ?
C38A C33A B1 C27A 4.0(8) . . . . ?
C38A C33A B1 C45A 121.8(6) . . . . ?
C38A C33A B1 C39A -117.2(6) . . . . ?
C44A C43A C42A C41A 1.7(17) . . . . ?
C44A C39A C40A C41A 0.5(11) . . . . ?
C44A C39A B1 C33A 68.2(7) . . . . ?
C44A C39A B1 C27A -52.1(7) . . . . ?
C44A C39A B1 C45A -171.9(5) . . . . ?
C49B C50B B2 C27B -2.8(7) . . . . ?
C49B C50B B2 C33B -118.4(5) . . . . ?
C49B C50B B2 C39B 122.1(5) . . . . ?
C49B C48B C47B C46B 1.9(10) . . . . ?
C37B C38B C33B C34B 1.2(10) . . . . ?
C37B C38B C33B B2 -175.6(7) . . . . ?
C37B C36B C35B C34B 1.6(12) . . . . ?
C1B C2B C3B C4B -1.2(13) . . . . ?
C1B C6B C5B C4B 0.5(14) . . . . ?
C20B N3B C24B C23B 3.5(10) . . . . ?
C20B N3B C24B C25B -176.7(8) . . . . ?
C20B C21B C22B C23B 1.2(16) . . . . ?
C30A C27A C28A C29A 2.3(8) . . . . ?
C30A C27A B1 C33A -122.4(6) . . . . ?
C30A C27A B1 C45A 116.7(6) . . . . ?
C30A C27A B1 C39A -7.1(7) . . . . ?
C14A N3A C18A C17A -3.4(10) . . . . ?
C14A N3A C18A C26A 177.2(7) . . . . ?
C14A C15A C16A C17A 1.6(16) . . . . ?
C36B C35B C34B C33B -1.4(11) . . . . ?
C50B C45B C46B C47B -1.9(9) . . . . ?
C50B C49B C48B C47B -1.4(9) . . . . ?
C13A N4A C19A C20A -118.7(6) . . . . ?
C13A N4A C12A C11A 153.7(6) . . . . ?
C11B N1B C7B C8B -0.8(14) . . . . ?
C11B N1B C7B C26B 166.2(12) . . . . ?
C12B N4B C13B C14B -120.4(5) . . . . ?
C12B N4B C19B C20B 160.0(5) . . . . ?
C12B C11B C10B C9B -178.3(8) . . . . ?
C11A N1A C7A C25A 179.6(9) . . . . ?
C11A N1A C7A C8A 1.5(11) . . . . ?
C11A C10A C9A C8A 1.4(15) . . . . ?
C46B C45B C50B C49B 2.3(8) . . . . ?
C46B C45B C50B B2 -178.1(5) . . . . ?
C14B N2B C18B C17B 2.1(11) . . . . ?
C14B N2B C18B C26C -164.9(18) . . . . ?
C19A N4A C13A C14A 74.5(7) . . . . ?
C19A N4A C12A C11A -82.3(7) . . . . ?
C19A C20A C21A C22A 179.3(6) . . . . ?
C10A C11A C12A N4A 152.0(7) . . . . ?
C10A C9A C8A C7A 0.3(16) . . . . ?
C43A C44A C39A C40A -2.5(10) . . . . ?
C43A C44A C39A B1 -174.0(7) . . . . ?
C43A C42A C41A C40A -4(2) . . . . ?
C32A C29A C28A C27A -0.4(10) . . . . ?
C7A N1A C11A C10A 0.3(11) . . . . ?
C7A N1A C11A C12A -176.5(6) . . . . ?
C48B C49B C50B C45B -0.6(8) . . . . ?
C48B C49B C50B B2 179.9(5) . . . . ?
C47A C46A C45A C50A 2.2(9) . . . . ?
C47A C46A C45A B1 179.1(6) . . . . ?
C3B C2B C1B O1B 177.3(7) . . . . ?
C3B C2B C1B C6B 0.3(11) . . . . ?
C3B C4B C5B C6B -1.5(17) . . . . ?
C2A C1A C6A C5A 1.4(14) . . . . ?
C2A C3A C4A C5A 0.2(17) . . . . ?
C34B C33B B2 C27B -126.6(6) . . . . ?
C34B C33B B2 C39B 112.0(6) . . . . ?
C34B C33B B2 C50B -4.6(8) . . . . ?
C18B N2B C14B C13B 178.1(6) . . . . ?
C18B N2B C14B C15B -1.9(9) . . . . ?
C18B C17B C16B C15B 0.2(13) . . . . ?
C24B N3B C20B C19B 179.9(6) . . . . ?
C24B N3B C20B C21B -0.9(10) . . . . ?
C24B C23B C22B C21B 1.5(16) . . . . ?
C50A C45A B1 C33A -20.6(7) . . . . ?
C50A C45A B1 C27A 100.6(6) . . . . ?
C50A C45A B1 C39A -135.6(6) . . . . ?
C50A C49A C48A C47A 0.6(13) . . . . ?
C18A N3A C14A C15A 2.2(10) . . . . ?
C18A N3A C14A C13A 179.4(6) . . . . ?
C18A C17A C16A C15A -2.9(19) . . . . ?
C19B N4B C13B C14B 116.1(5) . . . . ?
C19B N4B C12B C11B -150.1(6) . . . . ?
C19B C20B C21B C22B 177.5(8) . . . . ?
C37A C36A C35A C34A 1.9(14) . . . . ?
C41B C42B C43B C44B 3.0(11) . . . . ?
C40B C39B B2 C27B 49.1(7) . . . . ?
C40B C39B B2 C33B 163.8(5) . . . . ?
C40B C39B B2 C50B -75.6(6) . . . . ?
C16A C15A C14A N3A -1.3(12) . . . . ?
C16A C15A C14A C13A -178.3(8) . . . . ?
C16A C17A C18A N3A 3.9(16) . . . . ?
C16A C17A C18A C26A -176.7(11) . . . . ?
C28B C27B C32B C31B -2.2(10) . . . . ?
C28B C27B B2 C33B 65.2(7) . . . . ?
C28B C27B B2 C39B -175.8(6) . . . . ?
C28B C27B B2 C50B -55.7(7) . . . . ?
C12A N4A C13A C14A -160.0(6) . . . . ?
C12A N4A C19A C20A 117.5(6) . . . . ?
C12A C11A C10A C9A 174.7(8) . . . . ?
C25A C7A C8A C9A -180.0(11) . . . . ?
C9B C8B C7B N1B 3(2) . . . . ?
C9B C8B C7B C26B -164.8(18) . . . . ?
C10B C11B C12B N4B -156.3(6) . . . . ?
C10B C9B C8B C7B -3(3) . . . . ?
C39A C44A C43A C42A 1.6(13) . . . . ?
C39A C40A C41A C42A 2.7(18) . . . . ?
C1A C2A C3A C4A -0.7(13) . . . . ?
C1A C6A C5A C4A -1.8(18) . . . . ?
C3A C2A C1A O1A -178.0(7) . . . . ?
C3A C2A C1A C6A -0.1(11) . . . . ?
C3A C4A C5A C6A 1(2) . . . . ?
C8B C9B C10B C11B 1.4(17) . . . . ?
C7B N1B C11B C12B 178.0(7) . . . . ?
C7B N1B C11B C10B -0.4(11) . . . . ?
C35A C36A C37A C38A 1.6(12) . . . . ?
C40A C39A B1 C33A -102.2(6) . . . . ?
C40A C39A B1 C27A 137.4(6) . . . . ?
C40A C39A B1 C45A 17.6(8) . . . . ?
B2 C27B C32B C31B 170.2(7) . . . . ?
B2 C27B C28B C29B -170.5(6) . . . . ?
B2 C33B C34B C35B 176.6(6) . . . . ?
B2 C39B C40B C41B 177.4(6) . . . . ?
C25B C24B C23B C22B 176.2(10) . . . . ?
C21B C20B C19B N4B 148.5(7) . . . . ?
B1 C33A C34A C35A -172.7(8) . . . . ?
B1 C33A C38A C37A 175.9(6) . . . . ?
B1 C27A C28A C29A -178.5(5) . . . . ?
B1 C27A C30A C31A 178.7(5) . . . . ?
B1 C45A C50A C49A -178.1(6) . . . . ?
B1 C39A C40A C41A 171.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.618(17)
2 0.382(17)

####################################################################### 
# 
# 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_zz1-006-dcm-hex-270-x
_database_code_depnum_ccdc_archive 'CCDC 2287382'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C50 H46 B Co N4 O2'
_chemical_formula_weight         804.65
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   29.872(6)
_cell_length_b                   9.931(2)
_cell_length_c                   27.754(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8233(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5748
_cell_measurement_temperature    271.59(2)
_cell_measurement_theta_max      19.99
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like flakes'
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method 
'grown by solvent diffusion of hexane into dichloromethane'
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            96159
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         1.363
_diffrn_ambient_temperature      270.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                14024
_reflns_number_total             19053
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.371(16)
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         19053
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.082
_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)+(0.0693P)²+1.9694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.629(16)
 0.371(16)
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
3. Restrained distances
 C18B-C26C
 1.5 with sigma of 0.001
4. Rigid body (RIGU) restrains
 C5B, C4B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H7B)=Sof(C26C)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H18B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13B(H13A,H13B), C13A(H13C,H13D), C12B(H12A,H12B), C19A(H19C,H19D), C19B(H19A,
 H19B), C12A(H12C,H12D)
6.b Aromatic/amide H refined with riding coordinates:
 C17B(H17B), C32B(H32B), C42B(H42B), C31B(H31B), C46A(H46A), C38B(H38B),
 C43B(H43B), C29A(H29A), C24A(H24A), C16B(H16B), C44B(H44B), C21A(H21A),
 C28A(H28A), C15A(H15A), C45B(H45B), C34A(H34A), C38A(H38A), C44A(H44A),
 C49B(H49B), C37B(H37B), C30A(H30A), C36B(H36B), C46B(H46B), C30B(H30B),
 C10A(H10A), C43A(H43A), C36A(H36A), C35B(H35B), C32A(H32A), C17A(H17A),
 C48B(H48B), C47A(H47A), C3B(H3B), C34B(H34B), C9A(H9A), C18B(H18B), C50A(H50A),
  C37A(H37A), C41B(H41B), C15B(H15B), C31A(H31A), C40B(H40B), C16A(H16A),
 C28B(H28B), C23B(H23B), C22A(H22A), C29B(H29B), C49A(H49A), C9B(H9B),
 C10B(H10B), C47B(H47B), C4B(H4B), C6A(H6A), C48A(H48A), C3A(H3A), C6B(H6B),
 C4A(H4A), C8B(H8B), C7B(H7B), C35A(H35A), C40A(H40A), C5A(H5A), C42A(H42A),
 C8A(H8A), C5B(H5B), C21B(H21B), C23A(H23A), C22B(H22B), C41A(H41A)
6.c Idealised Me refined as rotating group:
 C25A(H25D,H25E,H25F), C25B(H25A,H25B,H25C), C26A(H26G,H26H,H26I), C26B(H26A,
 H26B,H26C), C26C(H26D,H26E,H26F)
;
_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
Co1A Co 0.47564(2) 0.46608(7) 0.39350(3) 0.06473(18) Uani 1 1 d . . . . .
Co1B Co 0.27067(2) 0.52387(7) 0.60601(3) 0.06609(18) Uani 1 1 d . . . . .
O1B O 0.26568(12) 0.6730(4) 0.56429(15) 0.0784(10) Uani 1 1 d . . . . .
O2A O 0.47882(12) 0.3166(4) 0.43527(16) 0.0805(10) Uani 1 1 d . . . . .
O1A O 0.43300(13) 0.3732(4) 0.35783(15) 0.0840(11) Uani 1 1 d . . . . .
N4B N 0.22606(12) 0.4283(4) 0.56764(13) 0.0593(8) Uani 1 1 d . . . . .
N3B N 0.31390(14) 0.4305(5) 0.56034(18) 0.0756(12) Uani 1 1 d . . . . .
N2A N 0.47520(12) 0.6235(4) 0.35267(16) 0.0631(9) Uani 1 1 d . . . . .
N1A N 0.52977(16) 0.3939(4) 0.35874(17) 0.0739(11) Uani 1 1 d . . . . .
O2B O 0.31282(15) 0.6218(5) 0.64079(17) 0.0984(13) Uani 1 1 d . . . . .
N3A N 0.43147(13) 0.5587(4) 0.43762(17) 0.0707(11) Uani 1 1 d . . . . .
N4A N 0.51955(12) 0.5622(4) 0.43258(15) 0.0635(9) Uani 1 1 d . . . . .
N2B N 0.27250(13) 0.3632(5) 0.64694(17) 0.0683(10) Uani 1 1 d . . . . .
N1B N 0.21772(17) 0.5944(5) 0.64105(16) 0.0764(11) Uani 1 1 d . . . . .
C33A C 0.69676(15) 1.0051(5) 0.36446(18) 0.0601(10) Uani 1 1 d . . . . .
C17B C 0.2978(2) 0.2213(7) 0.7095(2) 0.0876(17) Uani 1 1 d . . . . .
H17B H 0.315549 0.208461 0.736606 0.105 Uiso 1 1 calc R U . . .
C27B C 0.54514(16) 0.2280(5) 0.6199(2) 0.0655(12) Uani 1 1 d . . . . .
C32B C 0.53804(19) 0.1265(5) 0.6539(2) 0.0749(13) Uani 1 1 d . . . . .
H32B H 0.557213 0.121670 0.680214 0.090 Uiso 1 1 calc R U . . .
C42B C 0.6693(2) 0.3174(8) 0.7558(2) 0.0923(18) Uani 1 1 d . . . . .
H42B H 0.688155 0.309282 0.782318 0.111 Uiso 1 1 calc R U . . .
C31B C 0.5039(2) 0.0325(6) 0.6503(3) 0.096(2) Uani 1 1 d . . . . .
H31B H 0.500490 -0.032913 0.674030 0.115 Uiso 1 1 calc R U . . .
C46A C 0.61200(18) 0.7250(6) 0.3166(2) 0.0769(14) Uani 1 1 d . . . . .
H46A H 0.616122 0.656025 0.338830 0.092 Uiso 1 1 calc R U . . .
C20A C 0.50014(15) 0.7268(5) 0.36829(18) 0.0610(11) Uani 1 1 d . . . . .
C38B C 0.50848(18) 0.4701(5) 0.6682(2) 0.0731(13) Uani 1 1 d . . . . .
H38B H 0.507103 0.393016 0.687203 0.088 Uiso 1 1 calc R U . . .
C43B C 0.6456(2) 0.4335(8) 0.7481(2) 0.0875(17) Uani 1 1 d . . . . .
H43B H 0.648662 0.505354 0.769332 0.105 Uiso 1 1 calc R U . . .
C27A C 0.63102(15) 0.8920(5) 0.41837(17) 0.0612(10) Uani 1 1 d . . . . .
C2B C 0.31754(19) 0.7450(7) 0.6210(3) 0.0888(19) Uani 1 1 d . . . . .
C29A C 0.5713(2) 1.0219(6) 0.4573(3) 0.0832(17) Uani 1 1 d . . . . .
H29A H 0.551699 1.094507 0.456294 0.100 Uiso 1 1 calc R U . . .
C13B C 0.21921(16) 0.2917(6) 0.58731(19) 0.0694(12) Uani 1 1 d . . . . .
H13A H 0.226265 0.226126 0.562540 0.083 Uiso 1 1 calc R U . . .
H13B H 0.187896 0.280805 0.595699 0.083 Uiso 1 1 calc R U . . .
C24A C 0.45114(18) 0.6384(6) 0.3123(2) 0.0770(14) Uani 1 1 d . . . . .
H24A H 0.434308 0.566175 0.301112 0.092 Uiso 1 1 calc R U . . .
C16B C 0.2723(2) 0.1179(6) 0.6927(2) 0.0879(17) Uani 1 1 d . . . . .
H16B H 0.272624 0.034629 0.708040 0.106 Uiso 1 1 calc R U . . .
C44B C 0.61725(19) 0.4447(6) 0.7093(2) 0.0736(13) Uani 1 1 d . . . . .
H44B H 0.601229 0.524272 0.705361 0.088 Uiso 1 1 calc R U . . .
C21A C 0.50104(19) 0.8477(6) 0.3448(2) 0.0768(14) Uani 1 1 d . . . . .
H21A H 0.518352 0.918361 0.356472 0.092 Uiso 1 1 calc R U . . .
C28A C 0.60000(16) 0.9982(5) 0.4191(2) 0.0674(12) Uani 1 1 d . . . . .
H28A H 0.598669 1.055420 0.392592 0.081 Uiso 1 1 calc R U . . .
C33B C 0.54364(16) 0.4821(4) 0.63529(17) 0.0597(10) Uani 1 1 d . . . . .
C45A C 0.63309(15) 0.8477(5) 0.32464(17) 0.0613(10) Uani 1 1 d . . . . .
C15A C 0.4309(2) 0.6729(7) 0.5140(3) 0.0955(18) Uani 1 1 d . . . . .
H15A H 0.446474 0.701683 0.541179 0.115 Uiso 1 1 calc R U . . .
C45B C 0.64263(17) 0.4915(5) 0.5824(2) 0.0670(12) Uani 1 1 d . . . . .
H45B H 0.643887 0.545206 0.609817 0.080 Uiso 1 1 calc R U . . .
C39B C 0.61142(16) 0.3420(5) 0.67531(17) 0.0628(11) Uani 1 1 d . . . . .
C34A C 0.7288(2) 1.0039(6) 0.3279(2) 0.0823(16) Uani 1 1 d . . . . .
H34A H 0.729266 0.931013 0.306832 0.099 Uiso 1 1 calc R U . . .
C38A C 0.69777(16) 1.1199(5) 0.3930(2) 0.0695(11) Uani 1 1 d . . . . .
H38A H 0.677238 1.126942 0.418041 0.083 Uiso 1 1 calc R U . . .
C44A C 0.72878(19) 0.7467(6) 0.4206(3) 0.090(2) Uani 1 1 d . . . . .
H44A H 0.723492 0.807957 0.445296 0.108 Uiso 1 1 calc R U . . .
C49B C 0.61394(17) 0.3038(5) 0.53985(17) 0.0663(11) Uani 1 1 d . . . . .
H49B H 0.595070 0.229656 0.537334 0.080 Uiso 1 1 calc R U . . .
C37B C 0.47571(18) 0.5666(6) 0.6740(2) 0.0824(15) Uani 1 1 d . . . . .
H37B H 0.452562 0.552738 0.695881 0.099 Uiso 1 1 calc R U . . .
C1B C 0.29196(17) 0.7740(6) 0.5805(2) 0.0781(15) Uani 1 1 d . . . . .
C20B C 0.29247(18) 0.3882(6) 0.5205(2) 0.0744(13) Uani 1 1 d . . . . .
C30A C 0.62937(18) 0.8090(6) 0.45907(18) 0.0706(12) Uani 1 1 d . . . . .
H30A H 0.648582 0.735418 0.460447 0.085 Uiso 1 1 calc R U . . .
C14A C 0.45234(17) 0.6029(6) 0.4780(2) 0.0728(13) Uani 1 1 d . . . . .
C36B C 0.47728(18) 0.6819(6) 0.6478(2) 0.0820(15) Uani 1 1 d . . . . .
H36B H 0.455499 0.747809 0.651942 0.098 Uiso 1 1 calc R U . . .
C50B C 0.61224(15) 0.3839(4) 0.58168(17) 0.0607(10) Uani 1 1 d . . . . .
C13A C 0.50026(17) 0.5664(6) 0.48171(19) 0.0748(13) Uani 1 1 d . . . . .
H13C H 0.503362 0.479134 0.497047 0.090 Uiso 1 1 calc R U . . .
H13D H 0.515989 0.632482 0.501098 0.090 Uiso 1 1 calc R U . . .
C11B C 0.17939(17) 0.5756(5) 0.6160(2) 0.0736(13) Uani 1 1 d . . . . .
C12B C 0.18463(17) 0.5111(6) 0.5684(2) 0.0762(14) Uani 1 1 d . . . . .
H12A H 0.186276 0.579706 0.543542 0.091 Uiso 1 1 calc R U . . .
H12B H 0.158895 0.454544 0.561735 0.091 Uiso 1 1 calc R U . . .
C11A C 0.56767(18) 0.4203(5) 0.3843(2) 0.0760(14) Uani 1 1 d . . . . .
C46B C 0.67103(18) 0.5218(6) 0.5441(2) 0.0762(14) Uani 1 1 d . . . . .
H46B H 0.689670 0.596650 0.545781 0.091 Uiso 1 1 calc R U . . .
C14B C 0.24705(15) 0.2635(5) 0.63058(19) 0.0620(11) Uani 1 1 d . . . . .
C30B C 0.47572(19) 0.0364(6) 0.6124(4) 0.100(2) Uani 1 1 d . . . . .
H30B H 0.452379 -0.025348 0.610431 0.120 Uiso 1 1 calc R U . . .
C19A C 0.52650(17) 0.7007(6) 0.4133(2) 0.0729(13) Uani 1 1 d . . . . .
H19C H 0.558067 0.713535 0.406468 0.087 Uiso 1 1 calc R U . . .
H19D H 0.517885 0.765719 0.437634 0.087 Uiso 1 1 calc R U . . .
C10A C 0.6097(2) 0.3867(6) 0.3681(3) 0.0926(18) Uani 1 1 d . . . . .
H10A H 0.634880 0.407315 0.386362 0.111 Uiso 1 1 calc R U . . .
C43A C 0.7632(2) 0.6556(8) 0.4261(4) 0.113(3) Uani 1 1 d . . . . .
H43A H 0.779837 0.654804 0.454365 0.136 Uiso 1 1 calc R U . . .
C36A C 0.75926(19) 1.2155(6) 0.3503(3) 0.0857(16) Uani 1 1 d . . . . .
H36A H 0.780059 1.284091 0.345890 0.103 Uiso 1 1 calc R U . . .
C35B C 0.5114(2) 0.7004(6) 0.6151(2) 0.0815(15) Uani 1 1 d . . . . .
H35B H 0.512666 0.779243 0.597084 0.098 Uiso 1 1 calc R U . . .
C32A C 0.5717(2) 0.9376(7) 0.4972(2) 0.0898(19) Uani 1 1 d . . . . .
H32A H 0.552731 0.953641 0.523167 0.108 Uiso 1 1 calc R U . . .
C17A C 0.3648(2) 0.6573(7) 0.4690(3) 0.0957(19) Uani 1 1 d . . . . .
H17A H 0.334312 0.674417 0.465548 0.115 Uiso 1 1 calc R U . . .
C7A C 0.5340(2) 0.3302(6) 0.3153(2) 0.0888(17) Uani 1 1 d . . . . .
C48B C 0.6431(2) 0.3328(7) 0.5022(2) 0.0813(16) Uani 1 1 d . . . . .
H48B H 0.643453 0.277533 0.475123 0.098 Uiso 1 1 calc R U . . .
C47A C 0.5848(2) 0.7010(8) 0.2764(3) 0.0942(19) Uani 1 1 d . . . . .
H47A H 0.571961 0.616506 0.272180 0.113 Uiso 1 1 calc R U . . .
C3B C 0.3474(2) 0.8410(8) 0.6396(3) 0.109(2) Uani 1 1 d . . . . .
H3B H 0.364737 0.821226 0.666490 0.131 Uiso 1 1 calc R U . . .
C2A C 0.45227(18) 0.2180(6) 0.4180(2) 0.0789(15) Uani 1 1 d . . . . .
C34B C 0.54401(16) 0.6013(5) 0.6090(2) 0.0681(11) Uani 1 1 d . . . . .
H34B H 0.566697 0.615377 0.586598 0.082 Uiso 1 1 calc R U . . .
C9A C 0.6141(3) 0.3225(8) 0.3246(3) 0.113(3) Uani 1 1 d . . . . .
H9A H 0.642144 0.298583 0.312894 0.136 Uiso 1 1 calc R U . . .
C18B C 0.2976(2) 0.3425(6) 0.6872(2) 0.0866(17) Uani 1 1 d D . . . .
H18B H 0.314856 0.412489 0.699588 0.104 Uiso 0.651(16) 1 calc R U P A 1
C24B C 0.35814(18) 0.4005(7) 0.5643(3) 0.0896(18) Uani 1 1 d . . . . .
C50A C 0.6232(2) 0.9459(5) 0.2905(2) 0.0757(13) Uani 1 1 d . . . . .
H50A H 0.635684 1.031014 0.294447 0.091 Uiso 1 1 calc R U . . .
C18A C 0.38720(17) 0.5887(6) 0.4327(2) 0.0828(16) Uani 1 1 d . . . . .
C19B C 0.24442(17) 0.4240(6) 0.51807(18) 0.0707(12) Uani 1 1 d . . . . .
H19A H 0.228387 0.357596 0.499116 0.085 Uiso 1 1 calc R U . . .
H19B H 0.240857 0.511112 0.502749 0.085 Uiso 1 1 calc R U . . .
C37A C 0.72765(17) 1.2242(6) 0.3861(2) 0.0803(15) Uani 1 1 d . . . . .
H37A H 0.726364 1.300152 0.405596 0.096 Uiso 1 1 calc R U . . .
C41B C 0.66468(19) 0.2130(8) 0.7235(2) 0.0862(16) Uani 1 1 d . . . . .
H41B H 0.680574 0.133463 0.727997 0.103 Uiso 1 1 calc R U . . .
C15B C 0.2459(2) 0.1388(6) 0.6524(2) 0.0782(14) Uani 1 1 d . . . . .
H15B H 0.227832 0.070464 0.640297 0.094 Uiso 1 1 calc R U . . .
C31A C 0.6004(2) 0.8310(7) 0.4977(2) 0.0831(16) Uani 1 1 d . . . . .
H31A H 0.600717 0.772603 0.523846 0.100 Uiso 1 1 calc R U . . .
C40B C 0.63626(18) 0.2265(6) 0.6841(2) 0.0738(13) Uani 1 1 d . . . . .
H40B H 0.633776 0.154856 0.662677 0.089 Uiso 1 1 calc R U . . .
C16A C 0.3858(2) 0.6996(8) 0.5090(3) 0.109(2) Uani 1 1 d . . . . .
H16A H 0.370327 0.745938 0.532882 0.131 Uiso 1 1 calc R U . . .
C28B C 0.51564(19) 0.2248(6) 0.5810(3) 0.0858(18) Uani 1 1 d . . . . .
H28B H 0.519072 0.288588 0.556777 0.103 Uiso 1 1 calc R U . . .
C23B C 0.3798(2) 0.3314(7) 0.5259(3) 0.098(2) Uani 1 1 d . . . . .
H23B H 0.410346 0.314679 0.527879 0.118 Uiso 1 1 calc R U . . .
C22A C 0.4760(2) 0.8635(6) 0.3037(3) 0.0861(17) Uani 1 1 d . . . . .
H22A H 0.476176 0.944937 0.287122 0.103 Uiso 1 1 calc R U . . .
C29B C 0.4812(2) 0.1306(7) 0.5767(3) 0.098(2) Uani 1 1 d . . . . .
H29B H 0.462269 0.131726 0.550135 0.117 Uiso 1 1 calc R U . . .
C49A C 0.5956(2) 0.9235(7) 0.2507(2) 0.0868(16) Uani 1 1 d . . . . .
H49A H 0.589976 0.992959 0.229031 0.104 Uiso 1 1 calc R U . . .
C12A C 0.56112(17) 0.4806(6) 0.4326(2) 0.0796(15) Uani 1 1 d . . . . .
H12C H 0.586525 0.537104 0.440686 0.095 Uiso 1 1 calc R U . . .
H12D H 0.558919 0.409952 0.456670 0.095 Uiso 1 1 calc R U . . .
C25A C 0.4938(3) 0.2965(10) 0.2853(3) 0.132(3) Uani 1 1 d . . . . .
H25D H 0.473500 0.242669 0.303924 0.197 Uiso 1 1 calc R U . . .
H25E H 0.503082 0.247124 0.257296 0.197 Uiso 1 1 calc R U . . .
H25F H 0.479191 0.378088 0.275551 0.197 Uiso 1 1 calc R U . . .
C9B C 0.1368(4) 0.6850(8) 0.6764(4) 0.132(3) Uani 1 1 d . . . . .
H9B H 0.109782 0.717274 0.688543 0.158 Uiso 1 1 calc R U . . .
C10B C 0.1384(2) 0.6200(6) 0.6326(3) 0.099(2) Uani 1 1 d . . . . .
H10B H 0.112474 0.606419 0.614615 0.119 Uiso 1 1 calc R U . . .
C47B C 0.6715(2) 0.4421(7) 0.5043(2) 0.0839(16) Uani 1 1 d . . . . .
H47B H 0.690782 0.461015 0.478793 0.101 Uiso 1 1 calc R U . . .
C4B C 0.3508(3) 0.9649(9) 0.6175(5) 0.130(3) Uani 1 1 d . . . . .
H4B H 0.370584 1.029120 0.629464 0.157 Uiso 1 1 calc R U . . .
C39A C 0.70153(16) 0.7518(5) 0.3799(2) 0.0668(13) Uani 1 1 d . . . . .
C1A C 0.42719(19) 0.2485(6) 0.3769(3) 0.0820(17) Uani 1 1 d . . . . .
C6A C 0.3982(2) 0.1539(7) 0.3576(3) 0.104(2) Uani 1 1 d . . . . .
H6A H 0.381508 0.174330 0.330242 0.125 Uiso 1 1 calc R U . . .
C48A C 0.5769(2) 0.7999(8) 0.2435(2) 0.0915(17) Uani 1 1 d . . . . .
H48A H 0.559135 0.783466 0.216582 0.110 Uiso 1 1 calc R U . . .
C3A C 0.4487(2) 0.0910(7) 0.4387(3) 0.101(2) Uani 1 1 d . . . . .
H3A H 0.465993 0.068809 0.465388 0.121 Uiso 1 1 calc R U . . .
C6B C 0.2951(2) 0.9003(6) 0.5599(3) 0.098(2) Uani 1 1 d . . . . .
H6B H 0.276994 0.922622 0.533882 0.118 Uiso 1 1 calc R U . . .
C4A C 0.4192(3) -0.0026(8) 0.4193(4) 0.117(3) Uani 1 1 d . . . . .
H4A H 0.416422 -0.086916 0.433558 0.141 Uiso 1 1 calc R U . . .
C8B C 0.1753(4) 0.7008(10) 0.7015(4) 0.142(3) Uani 1 1 d . . . . .
H8B H 0.174340 0.744680 0.731129 0.171 Uiso 1 1 calc R U . . .
C7B C 0.2155(3) 0.6546(8) 0.6849(3) 0.112(2) Uani 1 1 d . . . . .
H7B H 0.241155 0.664288 0.703491 0.135 Uiso 0.349(16) 1 calc R U P A 2
C35A C 0.7596(2) 1.1044(6) 0.3213(3) 0.095(2) Uani 1 1 d . . . . .
H35A H 0.780873 1.096887 0.296938 0.114 Uiso 1 1 calc R U . . .
C40A C 0.7129(2) 0.6592(6) 0.3448(3) 0.0889(16) Uani 1 1 d . . . . .
H40A H 0.696242 0.656841 0.316503 0.107 Uiso 1 1 calc R U . . .
C5A C 0.3942(3) 0.0283(8) 0.3792(4) 0.124(3) Uani 1 1 d . . . . .
H5A H 0.374469 -0.035024 0.366554 0.149 Uiso 1 1 calc R U . . .
C42A C 0.7728(2) 0.5674(8) 0.3905(5) 0.125(3) Uani 1 1 d . . . . .
H42A H 0.796042 0.505915 0.393993 0.150 Uiso 1 1 calc R U . . .
C8A C 0.5761(3) 0.2945(7) 0.2987(3) 0.111(2) Uani 1 1 d . . . . .
H8A H 0.578731 0.250259 0.269335 0.133 Uiso 1 1 calc R U . . .
B2 B 0.57875(18) 0.3565(5) 0.6279(2) 0.0603(11) Uani 1 1 d . . . . .
C25B C 0.3838(2) 0.4350(9) 0.6064(4) 0.125(3) Uani 1 1 d . . . . .
H25A H 0.377352 0.526025 0.615627 0.188 Uiso 1 1 calc R U . . .
H25B H 0.415177 0.426630 0.599251 0.188 Uiso 1 1 calc R U . . .
H25C H 0.376186 0.375228 0.632282 0.188 Uiso 1 1 calc R U . . .
C26A C 0.3620(2) 0.5510(9) 0.3886(3) 0.113(2) Uani 1 1 d . . . . .
H26G H 0.372988 0.602202 0.361747 0.170 Uiso 1 1 calc R U . . .
H26H H 0.330784 0.569703 0.393241 0.170 Uiso 1 1 calc R U . . .
H26I H 0.365996 0.456701 0.382321 0.170 Uiso 1 1 calc R U . . .
C5B C 0.3250(3) 0.9933(8) 0.5778(5) 0.122(3) Uani 1 1 d . . . . .
H5B H 0.327826 1.076535 0.562752 0.146 Uiso 1 1 calc R U . . .
C21B C 0.3126(2) 0.3176(7) 0.4832(3) 0.0986(19) Uani 1 1 d . . . . .
H21B H 0.296143 0.290005 0.456538 0.118 Uiso 1 1 calc R U . . .
C23A C 0.4506(2) 0.7567(6) 0.2871(3) 0.0843(17) Uani 1 1 d . . . . .
H23A H 0.433398 0.765199 0.259357 0.101 Uiso 1 1 calc R U . . .
C22B C 0.3572(3) 0.2899(9) 0.4869(4) 0.115(3) Uani 1 1 d . . . . .
H22B H 0.371752 0.242746 0.462551 0.139 Uiso 1 1 calc R U . . .
B1 B 0.66468(18) 0.8722(5) 0.3720(2) 0.0600(11) Uani 1 1 d . . . . .
C41A C 0.7481(3) 0.5701(8) 0.3499(4) 0.124(3) Uani 1 1 d . . . . .
H41A H 0.754766 0.510934 0.324960 0.149 Uiso 1 1 calc R U . . .
C26B C 0.2546(6) 0.6565(16) 0.7191(4) 0.142(6) Uani 0.651(16) 1 d . . P A 1
H26A H 0.270166 0.571958 0.717383 0.213 Uiso 0.651(16) 1 calc R U P A 1
H26B H 0.244050 0.670649 0.751344 0.213 Uiso 0.651(16) 1 calc R U P A 1
H26C H 0.274666 0.727987 0.710311 0.213 Uiso 0.651(16) 1 calc R U P A 1
C26C C 0.3175(10) 0.4573(14) 0.7151(7) 0.148(14) Uani 0.349(16) 1 d D . P A 2
H26D H 0.328592 0.524114 0.693171 0.223 Uiso 0.349(16) 1 calc R U P A 2
H26E H 0.341730 0.424633 0.734686 0.223 Uiso 0.349(16) 1 calc R U P A 2
H26F H 0.295013 0.496516 0.735441 0.223 Uiso 0.349(16) 1 calc R U 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
Co1A O2A 1.886(4) . ?
Co1A O1A 1.858(4) . ?
Co1A N2A 1.931(4) . ?
Co1A N1A 2.015(5) . ?
Co1A N3A 2.021(5) . ?
Co1A N4A 1.951(4) . ?
Co1B O1B 1.886(4) . ?
Co1B N4B 1.952(4) . ?
Co1B N3B 2.033(5) . ?
Co1B O2B 1.861(4) . ?
Co1B N2B 1.959(4) . ?
Co1B N1B 1.984(5) . ?
O1B C1B 1.352(7) . ?
O2A C2A 1.348(7) . ?
O1A C1A 1.358(7) . ?
N4B C13B 1.477(7) . ?
N4B C12B 1.486(6) . ?
N4B C19B 1.482(6) . ?
N3B C20B 1.344(7) . ?
N3B C24B 1.359(7) . ?
N2A C20A 1.339(6) . ?
N2A C24A 1.339(7) . ?
N1A C11A 1.362(7) . ?
N1A C7A 1.368(8) . ?
O2B C2B 1.348(8) . ?
N3A C14A 1.356(7) . ?
N3A C18A 1.363(7) . ?
N4A C13A 1.481(7) . ?
N4A C19A 1.491(7) . ?
N4A C12A 1.483(6) . ?
N2B C14B 1.329(7) . ?
N2B C18B 1.363(7) . ?
N1B C11B 1.352(7) . ?
N1B C7B 1.357(8) . ?
C33A C34A 1.396(7) . ?
C33A C38A 1.389(7) . ?
C33A B1 1.644(7) . ?
C17B H17B 0.9300 . ?
C17B C16B 1.360(10) . ?
C17B C18B 1.353(9) . ?
C27B C32B 1.396(7) . ?
C27B C28B 1.394(9) . ?
C27B B2 1.638(7) . ?
C32B H32B 0.9300 . ?
C32B C31B 1.385(8) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.370(10) . ?
C42B C41B 1.379(10) . ?
C31B H31B 0.9300 . ?
C31B C30B 1.349(12) . ?
C46A H46A 0.9300 . ?
C46A C45A 1.390(7) . ?
C46A C47A 1.400(9) . ?
C20A C21A 1.367(8) . ?
C20A C19A 1.498(7) . ?
C38B H38B 0.9300 . ?
C38B C33B 1.397(7) . ?
C38B C37B 1.380(8) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.375(8) . ?
C27A C28A 1.404(7) . ?
C27A C30A 1.399(7) . ?
C27A B1 1.646(7) . ?
C2B C1B 1.389(10) . ?
C2B C3B 1.404(9) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.384(8) . ?
C29A C32A 1.387(10) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B C14B 1.487(7) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.367(8) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.385(9) . ?
C44B H44B 0.9300 . ?
C44B C39B 1.400(7) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.373(9) . ?
C28A H28A 0.9300 . ?
C33B C34B 1.391(7) . ?
C33B B2 1.642(7) . ?
C45A C50A 1.390(7) . ?
C45A B1 1.635(7) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.376(8) . ?
C15A C16A 1.379(10) . ?
C45B H45B 0.9300 . ?
C45B C50B 1.402(7) . ?
C45B C46B 1.393(7) . ?
C39B C40B 1.388(7) . ?
C39B B2 1.645(7) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.369(8) . ?
C38A H38A 0.9300 . ?
C38A C37A 1.381(7) . ?
C44A H44A 0.9300 . ?
C44A C43A 1.378(10) . ?
C44A C39A 1.393(9) . ?
C49B H49B 0.9300 . ?
C49B C50B 1.408(7) . ?
C49B C48B 1.391(8) . ?
C37B H37B 0.9300 . ?
C37B C36B 1.357(9) . ?
C1B C6B 1.382(9) . ?
C20B C19B 1.480(8) . ?
C20B C21B 1.387(9) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.394(7) . ?
C14A C13A 1.480(7) . ?
C36B H36B 0.9300 . ?
C36B C35B 1.377(8) . ?
C50B B2 1.649(7) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C11B C12B 1.477(8) . ?
C11B C10B 1.382(8) . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C11A C10A 1.375(8) . ?
C11A C12A 1.481(9) . ?
C46B H46B 0.9300 . ?
C46B C47B 1.360(9) . ?
C14B C15B 1.378(8) . ?
C30B H30B 0.9300 . ?
C30B C29B 1.373(11) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.371(11) . ?
C43A H43A 0.9300 . ?
C43A C42A 1.350(14) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.373(8) . ?
C36A C35A 1.367(9) . ?
C35B H35B 0.9300 . ?
C35B C34B 1.396(7) . ?
C32A H32A 0.9300 . ?
C32A C31A 1.363(9) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.389(10) . ?
C17A C16A 1.344(11) . ?
C7A C25A 1.498(11) . ?
C7A C8A 1.385(10) . ?
C48B H48B 0.9300 . ?
C48B C47B 1.380(9) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.363(10) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.378(13) . ?
C2A C1A 1.397(9) . ?
C2A C3A 1.390(9) . ?
C34B H34B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.369(12) . ?
C18B H18B 0.9300 . ?
C18B C26C 1.5007(15) . ?
C24B C23B 1.424(10) . ?
C24B C25B 1.438(11) . ?
C50A H50A 0.9300 . ?
C50A C49A 1.398(8) . ?
C18A C26A 1.484(10) . ?
C19B H19A 0.9700 . ?
C19B H19B 0.9700 . ?
C37A H37A 0.9300 . ?
C41B H41B 0.9300 . ?
C41B C40B 1.390(8) . ?
C15B H15B 0.9300 . ?
C31A H31A 0.9300 . ?
C40B H40B 0.9300 . ?
C16A H16A 0.9300 . ?
C28B H28B 0.9300 . ?
C28B C29B 1.396(9) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.341(12) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.383(9) . ?
C29B H29B 0.9300 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.363(9) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.378(12) . ?
C9B C8B 1.354(14) . ?
C10B H10B 0.9300 . ?
C47B H47B 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.374(14) . ?
C39A C40A 1.383(8) . ?
C39A B1 1.640(7) . ?
C1A C6A 1.387(9) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.389(11) . ?
C48A H48A 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.389(12) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.377(11) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.376(14) . ?
C8B H8B 0.9300 . ?
C8B C7B 1.366(12) . ?
C7B H7B 0.9300 . ?
C7B C26B 1.507(16) . ?
C35A H35A 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.380(9) . ?
C5A H5A 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C41A 1.348(14) . ?
C8A H8A 0.9300 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C26A H26G 0.9600 . ?
C26A H26H 0.9600 . ?
C26A H26I 0.9600 . ?
C5B H5B 0.9300 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.364(10) . ?
C23A H23A 0.9300 . ?
C22B H22B 0.9300 . ?
C41A H41A 0.9300 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C26C H26D 0.9600 . ?
C26C H26E 0.9600 . ?
C26C H26F 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
O2A Co1A N2A 176.76(18) . . ?
O2A Co1A N1A 88.50(18) . . ?
O2A Co1A N3A 91.06(17) . . ?
O2A Co1A N4A 90.53(18) . . ?
O1A Co1A O2A 88.37(18) . . ?
O1A Co1A N2A 94.85(17) . . ?
O1A Co1A N1A 96.8(2) . . ?
O1A Co1A N3A 95.80(19) . . ?
O1A Co1A N4A 178.42(18) . . ?
N2A Co1A N1A 90.72(17) . . ?
N2A Co1A N3A 89.01(17) . . ?
N2A Co1A N4A 86.26(17) . . ?
N1A Co1A N3A 167.37(19) . . ?
N4A Co1A N1A 84.30(18) . . ?
N4A Co1A N3A 83.09(18) . . ?
O1B Co1B N4B 89.59(16) . . ?
O1B Co1B N3B 91.47(18) . . ?
O1B Co1B N2B 176.09(18) . . ?
O1B Co1B N1B 87.75(19) . . ?
N4B Co1B N3B 82.63(18) . . ?
N4B Co1B N2B 86.52(17) . . ?
N4B Co1B N1B 83.96(17) . . ?
O2B Co1B O1B 87.79(19) . . ?
O2B Co1B N4B 177.4(2) . . ?
O2B Co1B N3B 97.6(2) . . ?
O2B Co1B N2B 96.1(2) . . ?
O2B Co1B N1B 95.8(2) . . ?
N2B Co1B N3B 88.40(19) . . ?
N2B Co1B N1B 91.46(19) . . ?
N1B Co1B N3B 166.6(2) . . ?
C1B O1B Co1B 109.4(4) . . ?
C2A O2A Co1A 108.9(4) . . ?
C1A O1A Co1A 109.4(4) . . ?
C13B N4B Co1B 109.9(3) . . ?
C13B N4B C12B 112.8(4) . . ?
C13B N4B C19B 111.6(4) . . ?
C12B N4B Co1B 107.0(3) . . ?
C19B N4B Co1B 105.5(3) . . ?
C19B N4B C12B 109.7(4) . . ?
C20B N3B Co1B 110.6(3) . . ?
C20B N3B C24B 117.5(6) . . ?
C24B N3B Co1B 131.8(5) . . ?
C20A N2A Co1A 115.2(3) . . ?
C24A N2A Co1A 125.7(4) . . ?
C24A N2A C20A 119.0(5) . . ?
C11A N1A Co1A 110.4(4) . . ?
C11A N1A C7A 118.1(5) . . ?
C7A N1A Co1A 131.4(5) . . ?
C2B O2B Co1B 109.5(4) . . ?
C14A N3A Co1A 110.4(3) . . ?
C14A N3A C18A 117.3(5) . . ?
C18A N3A Co1A 132.3(5) . . ?
C13A N4A Co1A 105.3(3) . . ?
C13A N4A C19A 111.0(4) . . ?
C13A N4A C12A 109.9(4) . . ?
C19A N4A Co1A 110.2(3) . . ?
C12A N4A Co1A 107.2(3) . . ?
C12A N4A C19A 112.8(4) . . ?
C14B N2B Co1B 113.1(3) . . ?
C14B N2B C18B 118.9(5) . . ?
C18B N2B Co1B 127.9(4) . . ?
C11B N1B Co1B 112.0(4) . . ?
C11B N1B C7B 118.6(6) . . ?
C7B N1B Co1B 129.4(5) . . ?
C34A C33A B1 119.0(4) . . ?
C38A C33A C34A 114.0(5) . . ?
C38A C33A B1 126.8(4) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C18B C17B C16B 120.9(6) . . ?
C32B C27B B2 124.4(5) . . ?
C28B C27B C32B 114.2(5) . . ?
C28B C27B B2 120.6(5) . . ?
C27B C32B H32B 118.3 . . ?
C31B C32B C27B 123.4(6) . . ?
C31B C32B H32B 118.3 . . ?
C43B C42B H42B 120.7 . . ?
C43B C42B C41B 118.7(6) . . ?
C41B C42B H42B 120.7 . . ?
C32B C31B H31B 120.1 . . ?
C30B C31B C32B 119.7(7) . . ?
C30B C31B H31B 120.1 . . ?
C45A C46A H46A 118.7 . . ?
C45A C46A C47A 122.7(6) . . ?
C47A C46A H46A 118.7 . . ?
N2A C20A C21A 121.9(5) . . ?
N2A C20A C19A 115.4(4) . . ?
C21A C20A C19A 122.6(5) . . ?
C33B C38B H38B 118.3 . . ?
C37B C38B H38B 118.3 . . ?
C37B C38B C33B 123.4(5) . . ?
C42B C43B H43B 119.7 . . ?
C42B C43B C44B 120.6(6) . . ?
C44B C43B H43B 119.7 . . ?
C28A C27A B1 120.3(4) . . ?
C30A C27A C28A 114.1(5) . . ?
C30A C27A B1 125.7(4) . . ?
O2B C2B C1B 117.4(5) . . ?
O2B C2B C3B 122.3(7) . . ?
C1B C2B C3B 120.4(7) . . ?
C28A C29A H29A 119.9 . . ?
C28A C29A C32A 120.3(6) . . ?
C32A C29A H29A 119.9 . . ?
N4B C13B H13A 108.9 . . ?
N4B C13B H13B 108.9 . . ?
N4B C13B C14B 113.2(4) . . ?
H13A C13B H13B 107.7 . . ?
C14B C13B H13A 108.9 . . ?
C14B C13B H13B 108.9 . . ?
N2A C24A H24A 119.0 . . ?
N2A C24A C23A 122.0(5) . . ?
C23A C24A H24A 119.0 . . ?
C17B C16B H16B 120.6 . . ?
C17B C16B C15B 118.8(6) . . ?
C15B C16B H16B 120.6 . . ?
C43B C44B H44B 118.5 . . ?
C43B C44B C39B 123.0(6) . . ?
C39B C44B H44B 118.5 . . ?
C20A C21A H21A 120.5 . . ?
C20A C21A C22A 119.1(5) . . ?
C22A C21A H21A 120.5 . . ?
C27A C28A H28A 118.4 . . ?
C29A C28A C27A 123.1(6) . . ?
C29A C28A H28A 118.4 . . ?
C38B C33B B2 119.8(4) . . ?
C34B C33B C38B 115.0(4) . . ?
C34B C33B B2 125.1(4) . . ?
C46A C45A C50A 114.2(5) . . ?
C46A C45A B1 121.4(5) . . ?
C50A C45A B1 124.4(4) . . ?
C14A C15A H15A 120.7 . . ?
C14A C15A C16A 118.5(7) . . ?
C16A C15A H15A 120.7 . . ?
C50B C45B H45B 118.4 . . ?
C46B C45B H45B 118.4 . . ?
C46B C45B C50B 123.2(5) . . ?
C44B C39B B2 123.3(5) . . ?
C40B C39B C44B 114.7(5) . . ?
C40B C39B B2 122.0(5) . . ?
C33A C34A H34A 118.2 . . ?
C35A C34A C33A 123.5(5) . . ?
C35A C34A H34A 118.2 . . ?
C33A C38A H38A 118.3 . . ?
C37A C38A C33A 123.4(5) . . ?
C37A C38A H38A 118.3 . . ?
C43A C44A H44A 118.4 . . ?
C43A C44A C39A 123.3(8) . . ?
C39A C44A H44A 118.4 . . ?
C50B C49B H49B 119.2 . . ?
C48B C49B H49B 119.2 . . ?
C48B C49B C50B 121.7(5) . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B C38B 119.9(5) . . ?
C36B C37B H37B 120.0 . . ?
O1B C1B C2B 115.8(5) . . ?
O1B C1B C6B 125.1(7) . . ?
C6B C1B C2B 119.0(6) . . ?
N3B C20B C19B 115.1(5) . . ?
N3B C20B C21B 124.4(6) . . ?
C21B C20B C19B 120.4(6) . . ?
C27A C30A H30A 118.3 . . ?
C31A C30A C27A 123.4(5) . . ?
C31A C30A H30A 118.3 . . ?
N3A C14A C15A 123.4(5) . . ?
N3A C14A C13A 115.0(5) . . ?
C15A C14A C13A 121.5(6) . . ?
C37B C36B H36B 120.3 . . ?
C37B C36B C35B 119.5(5) . . ?
C35B C36B H36B 120.3 . . ?
C45B C50B C49B 114.8(5) . . ?
C45B C50B B2 120.5(4) . . ?
C49B C50B B2 124.7(4) . . ?
N4A C13A H13C 110.0 . . ?
N4A C13A H13D 110.0 . . ?
C14A C13A N4A 108.6(4) . . ?
C14A C13A H13C 110.0 . . ?
C14A C13A H13D 110.0 . . ?
H13C C13A H13D 108.3 . . ?
N1B C11B C12B 115.5(4) . . ?
N1B C11B C10B 122.4(6) . . ?
C10B C11B C12B 122.0(6) . . ?
N4B C12B H12A 109.7 . . ?
N4B C12B H12B 109.7 . . ?
C11B C12B N4B 109.9(4) . . ?
C11B C12B H12A 109.7 . . ?
C11B C12B H12B 109.7 . . ?
H12A C12B H12B 108.2 . . ?
N1A C11A C10A 122.8(6) . . ?
N1A C11A C12A 116.1(5) . . ?
C10A C11A C12A 121.0(6) . . ?
C45B C46B H46B 119.9 . . ?
C47B C46B C45B 120.1(6) . . ?
C47B C46B H46B 119.9 . . ?
N2B C14B C13B 117.1(4) . . ?
N2B C14B C15B 122.3(5) . . ?
C15B C14B C13B 120.7(5) . . ?
C31B C30B H30B 119.7 . . ?
C31B C30B C29B 120.5(6) . . ?
C29B C30B H30B 119.7 . . ?
N4A C19A C20A 112.7(4) . . ?
N4A C19A H19C 109.1 . . ?
N4A C19A H19D 109.1 . . ?
C20A C19A H19C 109.1 . . ?
C20A C19A H19D 109.1 . . ?
H19C C19A H19D 107.8 . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A C11A 119.2(7) . . ?
C9A C10A H10A 120.4 . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A C44A 120.3(8) . . ?
C42A C43A H43A 119.9 . . ?
C37A C36A H36A 120.6 . . ?
C35A C36A H36A 120.6 . . ?
C35A C36A C37A 118.8(5) . . ?
C36B C35B H35B 119.9 . . ?
C36B C35B C34B 120.2(5) . . ?
C34B C35B H35B 119.9 . . ?
C29A C32A H32A 120.6 . . ?
C31A C32A C29A 118.7(5) . . ?
C31A C32A H32A 120.6 . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C16A C17A C18A 121.8(6) . . ?
N1A C7A C25A 121.2(6) . . ?
N1A C7A C8A 119.6(7) . . ?
C8A C7A C25A 119.1(7) . . ?
C49B C48B H48B 119.4 . . ?
C47B C48B C49B 121.1(5) . . ?
C47B C48B H48B 119.4 . . ?
C46A C47A H47A 119.6 . . ?
C48A C47A C46A 120.8(6) . . ?
C48A C47A H47A 119.6 . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B C2B 119.4(9) . . ?
C4B C3B H3B 120.3 . . ?
O2A C2A C1A 116.6(5) . . ?
O2A C2A C3A 123.9(7) . . ?
C3A C2A C1A 119.5(6) . . ?
C33B C34B C35B 122.0(5) . . ?
C33B C34B H34B 119.0 . . ?
C35B C34B H34B 119.0 . . ?
C10A C9A H9A 120.8 . . ?
C8A C9A C10A 118.5(7) . . ?
C8A C9A H9A 120.8 . . ?
N2B C18B H18B 119.7 . . ?
N2B C18B C26C 121.8(9) . . ?
C17B C18B N2B 120.7(6) . . ?
C17B C18B H18B 119.7 . . ?
C17B C18B C26C 116.0(9) . . ?
N3B C24B C23B 119.0(6) . . ?
N3B C24B C25B 122.3(7) . . ?
C23B C24B C25B 118.7(6) . . ?
C45A C50A H50A 118.2 . . ?
C45A C50A C49A 123.5(5) . . ?
C49A C50A H50A 118.2 . . ?
N3A C18A C17A 120.2(6) . . ?
N3A C18A C26A 121.3(6) . . ?
C17A C18A C26A 118.5(6) . . ?
N4B C19B H19A 109.9 . . ?
N4B C19B H19B 109.9 . . ?
C20B C19B N4B 108.9(4) . . ?
C20B C19B H19A 109.9 . . ?
C20B C19B H19B 109.9 . . ?
H19A C19B H19B 108.3 . . ?
C38A C37A H37A 120.1 . . ?
C36A C37A C38A 119.9(5) . . ?
C36A C37A H37A 120.1 . . ?
C42B C41B H41B 120.0 . . ?
C42B C41B C40B 120.0(6) . . ?
C40B C41B H41B 120.0 . . ?
C16B C15B H15B 120.8 . . ?
C14B C15B C16B 118.4(6) . . ?
C14B C15B H15B 120.8 . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.4(6) . . ?
C32A C31A H31A 119.8 . . ?
C39B C40B C41B 123.0(6) . . ?
C39B C40B H40B 118.5 . . ?
C41B C40B H40B 118.5 . . ?
C15A C16A H16A 120.6 . . ?
C17A C16A C15A 118.8(7) . . ?
C17A C16A H16A 120.6 . . ?
C27B C28B H28B 118.4 . . ?
C27B C28B C29B 123.2(7) . . ?
C29B C28B H28B 118.4 . . ?
C24B C23B H23B 119.2 . . ?
C22B C23B C24B 121.7(6) . . ?
C22B C23B H23B 119.2 . . ?
C21A C22A H22A 120.4 . . ?
C21A C22A C23A 119.2(6) . . ?
C23A C22A H22A 120.4 . . ?
C30B C29B C28B 118.9(7) . . ?
C30B C29B H29B 120.6 . . ?
C28B C29B H29B 120.6 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A C50A 120.1(6) . . ?
C48A C49A H49A 120.0 . . ?
N4A C12A H12C 109.8 . . ?
N4A C12A H12D 109.8 . . ?
C11A C12A N4A 109.3(5) . . ?
C11A C12A H12C 109.8 . . ?
C11A C12A H12D 109.8 . . ?
H12C C12A H12D 108.3 . . ?
C7A C25A H25D 109.5 . . ?
C7A C25A H25E 109.5 . . ?
C7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B H9B 120.7 . . ?
C8B C9B C10B 118.6(8) . . ?
C11B C10B H10B 120.8 . . ?
C9B C10B C11B 118.3(8) . . ?
C9B C10B H10B 120.8 . . ?
C46B C47B C48B 119.0(5) . . ?
C46B C47B H47B 120.5 . . ?
C48B C47B H47B 120.5 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.9(8) . . ?
C5B C4B H4B 120.1 . . ?
C44A C39A B1 121.8(5) . . ?
C40A C39A C44A 113.8(5) . . ?
C40A C39A B1 123.7(5) . . ?
O1A C1A C2A 116.6(5) . . ?
O1A C1A C6A 123.1(7) . . ?
C6A C1A C2A 120.3(6) . . ?
C1A C6A H6A 120.2 . . ?
C1A C6A C5A 119.7(9) . . ?
C5A C6A H6A 120.2 . . ?
C47A C48A H48A 120.7 . . ?
C49A C48A C47A 118.7(6) . . ?
C49A C48A H48A 120.7 . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.8(8) . . ?
C4A C3A H3A 120.1 . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B C1B 120.2(8) . . ?
C5B C6B H6B 119.9 . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(7) . . ?
C5A C4A H4A 119.7 . . ?
C9B C8B H8B 118.9 . . ?
C9B C8B C7B 122.3(9) . . ?
C7B C8B H8B 118.9 . . ?
N1B C7B C8B 119.7(9) . . ?
N1B C7B H7B 120.2 . . ?
N1B C7B C26B 122.1(8) . . ?
C8B C7B H7B 120.2 . . ?
C8B C7B C26B 117.7(9) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A C34A 120.3(5) . . ?
C36A C35A H35A 119.9 . . ?
C39A C40A H40A 118.6 . . ?
C41A C40A C39A 122.7(7) . . ?
C41A C40A H40A 118.6 . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A C6A 120.2(8) . . ?
C4A C5A H5A 119.9 . . ?
C43A C42A H42A 120.6 . . ?
C41A C42A C43A 118.8(7) . . ?
C41A C42A H42A 120.6 . . ?
C7A C8A H8A 119.1 . . ?
C9A C8A C7A 121.7(7) . . ?
C9A C8A H8A 119.1 . . ?
C27B B2 C33B 102.5(4) . . ?
C27B B2 C39B 113.8(4) . . ?
C27B B2 C50B 113.3(4) . . ?
C33B B2 C39B 110.2(4) . . ?
C33B B2 C50B 111.1(4) . . ?
C39B B2 C50B 106.1(4) . . ?
C24B C25B H25A 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C24B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C18A C26A H26G 109.5 . . ?
C18A C26A H26H 109.5 . . ?
C18A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C4B C5B C6B 121.0(8) . . ?
C4B C5B H5B 119.5 . . ?
C6B C5B H5B 119.5 . . ?
C20B C21B H21B 121.0 . . ?
C22B C21B C20B 118.0(8) . . ?
C22B C21B H21B 121.0 . . ?
C24A C23A C22A 118.8(6) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C23B C22B C21B 119.3(8) . . ?
C23B C22B H22B 120.3 . . ?
C21B C22B H22B 120.3 . . ?
C33A B1 C27A 111.1(4) . . ?
C45A B1 C33A 110.7(4) . . ?
C45A B1 C27A 107.1(4) . . ?
C45A B1 C39A 112.8(4) . . ?
C39A B1 C33A 102.2(4) . . ?
C39A B1 C27A 113.1(4) . . ?
C40A C41A H41A 119.5 . . ?
C42A C41A C40A 121.1(9) . . ?
C42A C41A H41A 119.5 . . ?
C7B C26B H26A 109.5 . . ?
C7B C26B H26B 109.5 . . ?
C7B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B C26C H26D 109.5 . . ?
C18B C26C H26E 109.5 . . ?
C18B C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 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
Co1A O2A C2A C1A -3.8(6) . . . . ?
Co1A O2A C2A C3A 176.3(5) . . . . ?
Co1A O1A C1A C2A 1.4(6) . . . . ?
Co1A O1A C1A C6A -178.5(5) . . . . ?
Co1A N2A C20A C21A -176.0(4) . . . . ?
Co1A N2A C20A C19A 3.5(6) . . . . ?
Co1A N2A C24A C23A 175.7(5) . . . . ?
Co1A N1A C11A C10A -177.4(5) . . . . ?
Co1A N1A C11A C12A 6.1(6) . . . . ?
Co1A N1A C7A C25A -3.1(9) . . . . ?
Co1A N1A C7A C8A 177.7(5) . . . . ?
Co1A N3A C14A C15A 178.2(5) . . . . ?
Co1A N3A C14A C13A -3.7(6) . . . . ?
Co1A N3A C18A C17A -178.4(4) . . . . ?
Co1A N3A C18A C26A 0.9(8) . . . . ?
Co1A N4A C13A C14A -44.4(5) . . . . ?
Co1A N4A C19A C20A -2.8(5) . . . . ?
Co1A N4A C12A C11A 38.0(5) . . . . ?
Co1B O1B C1B C2B 3.2(6) . . . . ?
Co1B O1B C1B C6B -177.2(5) . . . . ?
Co1B N4B C13B C14B 0.6(5) . . . . ?
Co1B N4B C12B C11B -36.2(5) . . . . ?
Co1B N4B C19B C20B 43.9(5) . . . . ?
Co1B N3B C20B C19B 2.7(6) . . . . ?
Co1B N3B C20B C21B -178.1(5) . . . . ?
Co1B N3B C24B C23B 179.1(4) . . . . ?
Co1B N3B C24B C25B -0.2(9) . . . . ?
Co1B O2B C2B C1B -0.6(7) . . . . ?
Co1B O2B C2B C3B -179.6(5) . . . . ?
Co1B N2B C14B C13B -4.5(6) . . . . ?
Co1B N2B C14B C15B 175.7(4) . . . . ?
Co1B N2B C18B C17B -174.7(5) . . . . ?
Co1B N2B C18B C26C 19.5(18) . . . . ?
Co1B N1B C11B C12B -1.4(6) . . . . ?
Co1B N1B C11B C10B -178.1(5) . . . . ?
Co1B N1B C7B C8B 177.4(7) . . . . ?
Co1B N1B C7B C26B -10.9(12) . . . . ?
O1B Co1B O2B C2B 1.9(4) . . . . ?
O1B C1B C6B C5B -176.1(6) . . . . ?
O2A Co1A O1A C1A -2.8(4) . . . . ?
O2A C2A C1A O1A 1.7(8) . . . . ?
O2A C2A C1A C6A -178.4(6) . . . . ?
O2A C2A C3A C4A 177.8(6) . . . . ?
O1A Co1A O2A C2A 3.7(4) . . . . ?
O1A C1A C6A C5A 179.9(6) . . . . ?
N4B Co1B O1B C1B 177.0(4) . . . . ?
N4B C13B C14B N2B 2.6(7) . . . . ?
N4B C13B C14B C15B -177.6(5) . . . . ?
N3B Co1B O1B C1B -100.4(4) . . . . ?
N3B Co1B O2B C2B 93.1(4) . . . . ?
N3B C20B C19B N4B -31.1(6) . . . . ?
N3B C20B C21B C22B -0.6(10) . . . . ?
N3B C24B C23B C22B -3.1(10) . . . . ?
N2A Co1A O1A C1A 176.8(4) . . . . ?
N2A C20A C21A C22A -0.7(9) . . . . ?
N2A C20A C19A N4A -0.4(6) . . . . ?
N2A C24A C23A C22A 0.6(10) . . . . ?
N1A Co1A O2A C2A -93.2(4) . . . . ?
N1A Co1A O1A C1A 85.4(4) . . . . ?
N1A C11A C10A C9A -0.8(9) . . . . ?
N1A C11A C12A N4A -29.6(7) . . . . ?
N1A C7A C8A C9A -0.8(10) . . . . ?
O2B Co1B O1B C1B -2.8(4) . . . . ?
O2B C2B C1B O1B -1.8(8) . . . . ?
O2B C2B C1B C6B 178.5(6) . . . . ?
O2B C2B C3B C4B 179.6(7) . . . . ?
N3A Co1A O2A C2A 99.5(4) . . . . ?
N3A Co1A O1A C1A -93.7(4) . . . . ?
N3A C14A C13A N4A 32.2(7) . . . . ?
N4A Co1A O2A C2A -177.4(3) . . . . ?
N2B Co1B O2B C2B -177.8(4) . . . . ?
N2B C14B C15B C16B 0.0(8) . . . . ?
N1B Co1B O1B C1B 93.1(4) . . . . ?
N1B Co1B O2B C2B -85.7(5) . . . . ?
N1B C11B C12B N4B 25.2(7) . . . . ?
N1B C11B C10B C9B -0.4(9) . . . . ?
C33A C34A C35A C36A -2.2(11) . . . . ?
C33A C38A C37A C36A -1.9(9) . . . . ?
C17B C16B C15B C14B 0.8(9) . . . . ?
C27B C32B C31B C30B 0.4(9) . . . . ?
C27B C28B C29B C30B 0.2(10) . . . . ?
C32B C27B C28B C29B 1.5(8) . . . . ?
C32B C27B B2 C33B -107.7(5) . . . . ?
C32B C27B B2 C39B 11.3(7) . . . . ?
C32B C27B B2 C50B 132.5(5) . . . . ?
C32B C31B C30B C29B 1.5(10) . . . . ?
C42B C43B C44B C39B -1.1(9) . . . . ?
C42B C41B C40B C39B -0.3(9) . . . . ?
C31B C30B C29B C28B -1.8(10) . . . . ?
C46A C45A C50A C49A -1.8(8) . . . . ?
C46A C45A B1 C33A 163.0(4) . . . . ?
C46A C45A B1 C27A -75.8(5) . . . . ?
C46A C45A B1 C39A 49.1(6) . . . . ?
C46A C47A C48A C49A -0.8(10) . . . . ?
C20A N2A C24A C23A -1.3(9) . . . . ?
C20A C21A C22A C23A 0.0(9) . . . . ?
C38B C33B C34B C35B -0.3(8) . . . . ?
C38B C33B B2 C27B 49.8(6) . . . . ?
C38B C33B B2 C39B -71.6(5) . . . . ?
C38B C33B B2 C50B 171.1(4) . . . . ?
C38B C37B C36B C35B 0.9(10) . . . . ?
C43B C42B C41B C40B -0.2(9) . . . . ?
C43B C44B C39B C40B 0.6(7) . . . . ?
C43B C44B C39B B2 -178.1(5) . . . . ?
C27A C30A C31A C32A 0.0(8) . . . . ?
C2B C1B C6B C5B 3.5(9) . . . . ?
C2B C3B C4B C5B 0.1(12) . . . . ?
C29A C32A C31A C30A 1.2(8) . . . . ?
C13B N4B C12B C11B 84.7(5) . . . . ?
C13B N4B C19B C20B -75.4(5) . . . . ?
C13B C14B C15B C16B -179.7(5) . . . . ?
C24A N2A C20A C21A 1.3(8) . . . . ?
C24A N2A C20A C19A -179.1(5) . . . . ?
C16B C17B C18B N2B -1.2(11) . . . . ?
C16B C17B C18B C26C 165.4(16) . . . . ?
C44B C39B C40B C41B 0.1(7) . . . . ?
C44B C39B B2 C27B -132.2(5) . . . . ?
C44B C39B B2 C33B -17.7(6) . . . . ?
C44B C39B B2 C50B 102.6(5) . . . . ?
C21A C20A C19A N4A 179.2(5) . . . . ?
C21A C22A C23A C24A 0.0(10) . . . . ?
C28A C27A C30A C31A -1.6(7) . . . . ?
C28A C27A B1 C33A 60.4(6) . . . . ?
C28A C27A B1 C45A -60.6(5) . . . . ?
C28A C27A B1 C39A 174.6(4) . . . . ?
C28A C29A C32A C31A -0.7(8) . . . . ?
C33B C38B C37B C36B -1.7(10) . . . . ?
C45A C46A C47A C48A -1.5(10) . . . . ?
C45A C50A C49A C48A -0.4(9) . . . . ?
C15A C14A C13A N4A -149.7(6) . . . . ?
C45B C50B B2 C27B 179.0(4) . . . . ?
C45B C50B B2 C33B 64.2(6) . . . . ?
C45B C50B B2 C39B -55.5(5) . . . . ?
C45B C46B C47B C48B 1.0(8) . . . . ?
C34A C33A C38A C37A 0.0(8) . . . . ?
C34A C33A B1 C27A 177.4(5) . . . . ?
C34A C33A B1 C45A -63.8(6) . . . . ?
C34A C33A B1 C39A 56.6(6) . . . . ?
C38A C33A C34A C35A 2.0(9) . . . . ?
C38A C33A B1 C27A 1.7(7) . . . . ?
C38A C33A B1 C45A 120.5(5) . . . . ?
C38A C33A B1 C39A -119.2(5) . . . . ?
C44A C43A C42A C41A -0.3(12) . . . . ?
C44A C39A C40A C41A 0.2(9) . . . . ?
C44A C39A B1 C33A 67.3(6) . . . . ?
C44A C39A B1 C27A -52.1(6) . . . . ?
C44A C39A B1 C45A -173.8(5) . . . . ?
C49B C50B B2 C27B -2.4(6) . . . . ?
C49B C50B B2 C33B -117.2(5) . . . . ?
C49B C50B B2 C39B 123.1(5) . . . . ?
C49B C48B C47B C46B 0.5(8) . . . . ?
C37B C38B C33B C34B 1.3(8) . . . . ?
C37B C38B C33B B2 -175.1(5) . . . . ?
C37B C36B C35B C34B 0.1(10) . . . . ?
C1B C2B C3B C4B 0.6(10) . . . . ?
C1B C6B C5B C4B -2.8(11) . . . . ?
C20B N3B C24B C23B 2.4(8) . . . . ?
C20B N3B C24B C25B -176.9(6) . . . . ?
C20B C21B C22B C23B 0.0(11) . . . . ?
C30A C27A C28A C29A 2.1(7) . . . . ?
C30A C27A B1 C33A -120.6(5) . . . . ?
C30A C27A B1 C45A 118.4(5) . . . . ?
C30A C27A B1 C39A -6.4(6) . . . . ?
C14A N3A C18A C17A -2.5(8) . . . . ?
C14A N3A C18A C26A 176.8(6) . . . . ?
C14A C15A C16A C17A -0.6(11) . . . . ?
C36B C35B C34B C33B -0.3(9) . . . . ?
C50B C45B C46B C47B -2.8(8) . . . . ?
C50B C49B C48B C47B -0.3(8) . . . . ?
C13A N4A C19A C20A -119.1(5) . . . . ?
C13A N4A C12A C11A 152.0(5) . . . . ?
C11B N1B C7B C8B -3.4(11) . . . . ?
C11B N1B C7B C26B 168.4(9) . . . . ?
C12B N4B C13B C14B -118.6(5) . . . . ?
C12B N4B C19B C20B 158.8(4) . . . . ?
C12B C11B C10B C9B -176.9(6) . . . . ?
C11A N1A C7A C25A 179.3(6) . . . . ?
C11A N1A C7A C8A 0.2(8) . . . . ?
C11A C10A C9A C8A 0.2(10) . . . . ?
C46B C45B C50B C49B 2.9(7) . . . . ?
C46B C45B C50B B2 -178.4(5) . . . . ?
C14B N2B C18B C17B 2.0(9) . . . . ?
C14B N2B C18B C26C -163.8(16) . . . . ?
C19A N4A C13A C14A 74.9(5) . . . . ?
C19A N4A C12A C11A -83.5(6) . . . . ?
C19A C20A C21A C22A 179.8(5) . . . . ?
C10A C11A C12A N4A 153.9(5) . . . . ?
C10A C9A C8A C7A 0.6(11) . . . . ?
C43A C44A C39A C40A -1.7(9) . . . . ?
C43A C44A C39A B1 -173.0(6) . . . . ?
C43A C42A C41A C40A -1.2(14) . . . . ?
C32A C29A C28A C27A -1.0(8) . . . . ?
C7A N1A C11A C10A 0.6(8) . . . . ?
C7A N1A C11A C12A -175.8(5) . . . . ?
C48B C49B C50B C45B -1.3(7) . . . . ?
C48B C49B C50B B2 -180.0(4) . . . . ?
C47A C46A C45A C50A 2.7(8) . . . . ?
C47A C46A C45A B1 -179.9(5) . . . . ?
C3B C2B C1B O1B 177.2(6) . . . . ?
C3B C2B C1B C6B -2.4(9) . . . . ?
C3B C4B C5B C6B 1.0(12) . . . . ?
C2A C1A C6A C5A 0.0(10) . . . . ?
C2A C3A C4A C5A 1.3(11) . . . . ?
C34B C33B B2 C27B -126.2(5) . . . . ?
C34B C33B B2 C39B 112.3(5) . . . . ?
C34B C33B B2 C50B -4.9(7) . . . . ?
C18B N2B C14B C13B 178.3(5) . . . . ?
C18B N2B C14B C15B -1.4(8) . . . . ?
C18B C17B C16B C15B -0.3(10) . . . . ?
C24B N3B C20B C19B -179.9(5) . . . . ?
C24B N3B C20B C21B -0.7(9) . . . . ?
C24B C23B C22B C21B 1.8(12) . . . . ?
C50A C45A B1 C33A -20.0(6) . . . . ?
C50A C45A B1 C27A 101.2(5) . . . . ?
C50A C45A B1 C39A -133.8(5) . . . . ?
C50A C49A C48A C47A 1.7(10) . . . . ?
C18A N3A C14A C15A 1.4(8) . . . . ?
C18A N3A C14A C13A 179.5(5) . . . . ?
C18A C17A C16A C15A -0.5(11) . . . . ?
C19B N4B C13B C14B 117.3(5) . . . . ?
C19B N4B C12B C11B -150.2(5) . . . . ?
C19B C20B C21B C22B 178.6(6) . . . . ?
C37A C36A C35A C34A 0.2(11) . . . . ?
C41B C42B C43B C44B 0.9(9) . . . . ?
C40B C39B B2 C27B 49.3(6) . . . . ?
C40B C39B B2 C33B 163.8(4) . . . . ?
C40B C39B B2 C50B -75.9(5) . . . . ?
C16A C15A C14A N3A 0.1(10) . . . . ?
C16A C15A C14A C13A -177.8(6) . . . . ?
C16A C17A C18A N3A 2.1(10) . . . . ?
C16A C17A C18A C26A -177.2(7) . . . . ?
C28B C27B C32B C31B -1.8(8) . . . . ?
C28B C27B B2 C33B 61.6(6) . . . . ?
C28B C27B B2 C39B -179.5(5) . . . . ?
C28B C27B B2 C50B -58.2(6) . . . . ?
C12A N4A C13A C14A -159.6(5) . . . . ?
C12A N4A C19A C20A 117.0(5) . . . . ?
C12A C11A C10A C9A 175.5(6) . . . . ?
C25A C7A C8A C9A -179.9(7) . . . . ?
C9B C8B C7B N1B 2.2(15) . . . . ?
C9B C8B C7B C26B -169.9(11) . . . . ?
C10B C11B C12B N4B -158.1(5) . . . . ?
C10B C9B C8B C7B -0.1(16) . . . . ?
C39A C44A C43A C42A 1.8(11) . . . . ?
C39A C40A C41A C42A 1.3(13) . . . . ?
C1A C2A C3A C4A -2.1(9) . . . . ?
C1A C6A C5A C4A -0.8(12) . . . . ?
C3A C2A C1A O1A -178.5(5) . . . . ?
C3A C2A C1A C6A 1.5(9) . . . . ?
C3A C4A C5A C6A 0.1(12) . . . . ?
C8B C9B C10B C11B -0.8(12) . . . . ?
C7B N1B C11B C12B 179.2(6) . . . . ?
C7B N1B C11B C10B 2.6(9) . . . . ?
C35A C36A C37A C38A 1.8(10) . . . . ?
C40A C39A B1 C33A -103.1(6) . . . . ?
C40A C39A B1 C27A 137.5(5) . . . . ?
C40A C39A B1 C45A 15.8(7) . . . . ?
B2 C27B C32B C31B 168.0(5) . . . . ?
B2 C27B C28B C29B -168.8(5) . . . . ?
B2 C33B C34B C35B 175.9(5) . . . . ?
B2 C39B C40B C41B 178.8(5) . . . . ?
C25B C24B C23B C22B 176.3(7) . . . . ?
C21B C20B C19B N4B 149.7(5) . . . . ?
B1 C33A C34A C35A -174.2(6) . . . . ?
B1 C33A C38A C37A 175.9(5) . . . . ?
B1 C27A C28A C29A -178.8(5) . . . . ?
B1 C27A C30A C31A 179.4(5) . . . . ?
B1 C45A C50A C49A -179.0(5) . . . . ?
B1 C39A C40A C41A 171.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.629(16)
2 0.371(16)

####################################################################### 
# 
# 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_zz1-006-dcm-hex-100k-x
_database_code_depnum_ccdc_archive 'CCDC 2287381'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C50 H46 B Co N4 O2'
_chemical_formula_weight         804.65
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   29.620(6)
_cell_length_b                   9.840(2)
_cell_length_c                   27.530(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8024(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1677
_cell_measurement_temperature    99.96(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_correction_T_min  0.2592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like flakes'
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method 
'grown by solvent diffusion of hexane into dichloromethane'
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            153146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.333
_diffrn_reflns_theta_min         1.375
_diffrn_ambient_temperature      99.96(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.875
_reflns_number_gt                14297
_reflns_number_total             19719
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.462(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         19719
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.029
_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)+(0.0784P)²+1.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          'user input'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.538(15)
 0.462(15)
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
3. Restrained distances
 C18B-C26C
 1.5 with sigma of 0.001
4. Others
 Sof(H7B)=Sof(C26C)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H18B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13B(H13A,H13B), C13A(H13C,H13D), C12B(H12A,H12B), C19A(H19C,H19D), C19B(H19A,
 H19B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C17B(H17B), C32B(H32B), C42B(H42B), C31B(H31B), C46A(H46A), C38B(H38B),
 C43B(H43B), C29A(H29A), C24A(H24A), C16B(H16B), C44B(H44B), C21A(H21A),
 C28A(H28A), C15A(H15A), C45B(H45B), C34A(H34A), C38A(H38A), C44A(H44A),
 C49B(H49B), C37B(H37B), C30A(H30A), C36B(H36B), C46B(H46B), C30B(H30B),
 C10A(H10A), C43A(H43A), C36A(H36A), C35B(H35B), C32A(H32A), C17A(H17A),
 C48B(H48B), C47A(H47A), C3B(H3B), C34B(H34B), C9A(H9A), C18B(H18B), C50A(H50A),
  C37A(H37A), C41B(H41B), C15B(H15B), C31A(H31A), C40B(H40B), C16A(H16A),
 C28B(H28B), C23B(H23B), C22A(H22A), C29B(H29B), C49A(H49A), C9B(H9B),
 C10B(H10B), C47B(H47B), C4B(H4B), C6A(H6A), C48A(H48A), C3A(H3A), C6B(H6B),
 C4A(H4A), C8B(H8B), C7B(H7B), C35A(H35A), C40A(H40A), C5A(H5A), C42A(H42A),
 C8A(H8A), C5B(H5B), C21B(H21B), C23A(H23A), C22B(H22B), C41A(H41A)
5.c Idealised Me refined as rotating group:
 C25A(H25D,H25E,H25F), C25B(H25A,H25B,H25C), C26A(H26G,H26H,H26I), C26B(H26A,
 H26B,H26C), C26C(H26D,H26E,H26F)
;
_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
Co1A Co 0.47702(2) 0.46672(6) 0.39479(2) 0.04575(15) Uani 1 1 d . . . . .
Co1B Co 0.27033(2) 0.52323(7) 0.60445(2) 0.04842(16) Uani 1 1 d . . . . .
O1B O 0.26430(11) 0.6725(4) 0.56205(13) 0.0532(8) Uani 1 1 d . . . . .
O2A O 0.48077(11) 0.3181(4) 0.43769(13) 0.0518(8) Uani 1 1 d . . . . .
O1A O 0.43504(12) 0.3688(4) 0.35877(12) 0.0547(8) Uani 1 1 d . . . . .
N4B N 0.22543(12) 0.4256(4) 0.56644(13) 0.0440(8) Uani 1 1 d . . . . .
N3B N 0.31427(13) 0.4300(4) 0.55848(16) 0.0533(10) Uani 1 1 d . . . . .
N2A N 0.47569(12) 0.6237(4) 0.35311(14) 0.0452(9) Uani 1 1 d . . . . .
N1A N 0.53179(13) 0.3947(4) 0.36000(14) 0.0487(9) Uani 1 1 d . . . . .
O2B O 0.31273(13) 0.6242(4) 0.63901(14) 0.0679(10) Uani 1 1 d . . . . .
N3A N 0.43143(13) 0.5575(4) 0.43839(15) 0.0483(9) Uani 1 1 d . . . . .
N4A N 0.52040(12) 0.5671(4) 0.43410(14) 0.0459(8) Uani 1 1 d . . . . .
N2B N 0.27323(13) 0.3626(4) 0.64608(15) 0.0492(9) Uani 1 1 d . . . . .
N1B N 0.21737(14) 0.5934(4) 0.64042(15) 0.0517(9) Uani 1 1 d . . . . .
C33A C 0.69687(15) 1.0048(5) 0.36307(16) 0.0445(9) Uani 1 1 d . . . . .
C17B C 0.30055(18) 0.2210(6) 0.7095(2) 0.0554(12) Uani 1 1 d . . . . .
H17B H 0.319553 0.208822 0.736980 0.066 Uiso 1 1 calc R U . . .
C27B C 0.54605(15) 0.2223(5) 0.62205(19) 0.0469(11) Uani 1 1 d . . . . .
C32B C 0.53994(16) 0.1189(5) 0.65646(16) 0.0473(10) Uani 1 1 d . . . . .
H32B H 0.560619 0.113185 0.682758 0.057 Uiso 1 1 calc R U . . .
C42B C 0.67112(16) 0.3175(6) 0.75855(18) 0.0538(12) Uani 1 1 d . . . . .
H42B H 0.690235 0.309395 0.786105 0.065 Uiso 1 1 calc R U . . .
C31B C 0.50523(18) 0.0243(5) 0.6541(2) 0.0553(12) Uani 1 1 d . . . . .
H31B H 0.502514 -0.043828 0.678375 0.066 Uiso 1 1 calc R U . . .
C46A C 0.60942(16) 0.7262(6) 0.3153(2) 0.0526(12) Uani 1 1 d . . . . .
H46A H 0.613474 0.654573 0.338075 0.063 Uiso 1 1 calc R U . . .
C20A C 0.50032(15) 0.7306(5) 0.36857(19) 0.0434(10) Uani 1 1 d . . . . .
C38B C 0.50853(16) 0.4650(5) 0.67129(18) 0.0490(11) Uani 1 1 d . . . . .
H38B H 0.507925 0.385888 0.691057 0.059 Uiso 1 1 calc R U . . .
C43B C 0.64647(17) 0.4348(6) 0.75061(17) 0.0525(11) Uani 1 1 d . . . . .
H43B H 0.649195 0.508921 0.772537 0.063 Uiso 1 1 calc R U . . .
C27A C 0.63080(15) 0.8923(5) 0.41891(16) 0.0450(9) Uani 1 1 d . . . . .
C2B C 0.31658(18) 0.7486(6) 0.6191(2) 0.0601(15) Uani 1 1 d . . . . .
C29A C 0.57160(17) 1.0262(5) 0.45910(19) 0.0518(11) Uani 1 1 d . . . . .
H29A H 0.551789 1.102126 0.458466 0.062 Uiso 1 1 calc R U . . .
C13B C 0.21877(16) 0.2861(5) 0.58666(18) 0.0495(10) Uani 1 1 d . . . . .
H13A H 0.226256 0.218327 0.561330 0.059 Uiso 1 1 calc R U . . .
H13B H 0.186588 0.274095 0.595382 0.059 Uiso 1 1 calc R U . . .
C24A C 0.45146(16) 0.6359(5) 0.31220(17) 0.0492(10) Uani 1 1 d . . . . .
H24A H 0.434686 0.559985 0.300815 0.059 Uiso 1 1 calc R U . . .
C16B C 0.27407(18) 0.1148(5) 0.69342(19) 0.0555(12) Uani 1 1 d . . . . .
H16B H 0.274566 0.029514 0.709608 0.067 Uiso 1 1 calc R U . . .
C44B C 0.61780(17) 0.4453(5) 0.71091(17) 0.0488(10) Uani 1 1 d . . . . .
H44B H 0.601051 0.526717 0.706633 0.059 Uiso 1 1 calc R U . . .
C21A C 0.50073(16) 0.8525(5) 0.34420(18) 0.0503(11) Uani 1 1 d . . . . .
H21A H 0.518151 0.926455 0.356033 0.060 Uiso 1 1 calc R U . . .
C28A C 0.59987(15) 1.0011(5) 0.42008(18) 0.0466(10) Uani 1 1 d . . . . .
H28A H 0.598356 1.060034 0.392796 0.056 Uiso 1 1 calc R U . . .
C33B C 0.54347(16) 0.4794(5) 0.63690(17) 0.0443(10) Uani 1 1 d . . . . .
C45A C 0.63098(15) 0.8497(5) 0.32372(16) 0.0440(9) Uani 1 1 d . . . . .
C15A C 0.42931(17) 0.6779(6) 0.51453(19) 0.0575(12) Uani 1 1 d . . . . .
H15A H 0.445085 0.710870 0.542163 0.069 Uiso 1 1 calc R U . . .
C45B C 0.64261(15) 0.4926(5) 0.58284(17) 0.0473(10) Uani 1 1 d . . . . .
H45B H 0.643992 0.547411 0.611208 0.057 Uiso 1 1 calc R U . . .
C39B C 0.61256(15) 0.3406(5) 0.67690(16) 0.0448(10) Uani 1 1 d . . . . .
C34A C 0.72853(18) 1.0017(5) 0.3255(2) 0.0544(12) Uani 1 1 d . . . . .
H34A H 0.728642 0.925942 0.304116 0.065 Uiso 1 1 calc R U . . .
C38A C 0.69818(15) 1.1208(4) 0.39242(18) 0.0489(10) Uani 1 1 d . . . . .
H38A H 0.677264 1.128535 0.418437 0.059 Uiso 1 1 calc R U . . .
C44A C 0.72897(17) 0.7406(5) 0.4184(2) 0.0571(13) Uani 1 1 d . . . . .
H44A H 0.723670 0.801078 0.444732 0.069 Uiso 1 1 calc R U . . .
C49B C 0.61370(16) 0.3034(5) 0.53998(16) 0.0464(10) Uani 1 1 d . . . . .
H49B H 0.594303 0.226847 0.537584 0.056 Uiso 1 1 calc R U . . .
C37B C 0.47493(16) 0.5622(5) 0.67739(18) 0.0507(11) Uani 1 1 d . . . . .
H37B H 0.451953 0.548443 0.700965 0.061 Uiso 1 1 calc R U . . .
C1B C 0.28995(17) 0.7768(6) 0.5780(2) 0.0561(12) Uani 1 1 d . . . . .
C20B C 0.29224(17) 0.3849(5) 0.51824(19) 0.0538(11) Uani 1 1 d . . . . .
C30A C 0.63001(16) 0.8079(5) 0.45969(16) 0.0481(10) Uani 1 1 d . . . . .
H30A H 0.649797 0.731928 0.460596 0.058 Uiso 1 1 calc R U . . .
C14A C 0.45165(16) 0.6053(5) 0.47907(17) 0.0495(11) Uani 1 1 d . . . . .
C36B C 0.47479(16) 0.6793(5) 0.64916(18) 0.0526(11) Uani 1 1 d . . . . .
H36B H 0.451528 0.745045 0.652585 0.063 Uiso 1 1 calc R U . . .
C50B C 0.61221(15) 0.3830(5) 0.58216(16) 0.0441(9) Uani 1 1 d . . . . .
C13A C 0.50060(16) 0.5727(5) 0.48371(16) 0.0487(10) Uani 1 1 d . . . . .
H13C H 0.515989 0.643346 0.503237 0.058 Uiso 1 1 calc R U . . .
H13D H 0.504512 0.484067 0.500216 0.058 Uiso 1 1 calc R U . . .
C11B C 0.17848(16) 0.5747(5) 0.61537(17) 0.0499(11) Uani 1 1 d . . . . .
C12B C 0.18349(16) 0.5073(5) 0.5673(2) 0.0529(11) Uani 1 1 d . . . . .
H12A H 0.157166 0.447704 0.561162 0.063 Uiso 1 1 calc R U . . .
H12B H 0.184569 0.576866 0.541339 0.063 Uiso 1 1 calc R U . . .
C11A C 0.56976(16) 0.4251(5) 0.38551(17) 0.0492(11) Uani 1 1 d . . . . .
C46B C 0.67083(16) 0.5250(5) 0.54408(18) 0.0484(10) Uani 1 1 d . . . . .
H46B H 0.689915 0.602495 0.545817 0.058 Uiso 1 1 calc R U . . .
C14B C 0.24749(15) 0.2598(5) 0.63090(18) 0.0439(11) Uani 1 1 d . . . . .
C30B C 0.47493(16) 0.0296(5) 0.6166(2) 0.0540(12) Uani 1 1 d . . . . .
H30B H 0.450645 -0.033402 0.615244 0.065 Uiso 1 1 calc R U . . .
C19A C 0.52643(16) 0.7084(6) 0.41444(19) 0.0517(11) Uani 1 1 d . . . . .
H19C H 0.516382 0.774945 0.439165 0.062 Uiso 1 1 calc R U . . .
H19D H 0.558874 0.724662 0.408063 0.062 Uiso 1 1 calc R U . . .
C10A C 0.61254(18) 0.3923(5) 0.36957(19) 0.0554(12) Uani 1 1 d . . . . .
H10A H 0.638211 0.414325 0.388703 0.066 Uiso 1 1 calc R U . . .
C43A C 0.76421(18) 0.6493(6) 0.4216(2) 0.0636(14) Uani 1 1 d . . . . .
H43A H 0.782147 0.646950 0.450241 0.076 Uiso 1 1 calc R U . . .
C36A C 0.76013(17) 1.2156(5) 0.3474(2) 0.0585(12) Uani 1 1 d . . . . .
H36A H 0.781546 1.285986 0.342181 0.070 Uiso 1 1 calc R U . . .
C35B C 0.50945(17) 0.6979(5) 0.61582(18) 0.0528(11) Uani 1 1 d . . . . .
H35B H 0.510525 0.778817 0.597022 0.063 Uiso 1 1 calc R U . . .
C32A C 0.57218(18) 0.9401(6) 0.49937(18) 0.0553(12) Uani 1 1 d . . . . .
H32A H 0.552919 0.956620 0.526317 0.066 Uiso 1 1 calc R U . . .
C17A C 0.36287(17) 0.6543(5) 0.4685(2) 0.0570(12) Uani 1 1 d . . . . .
H17A H 0.331393 0.669162 0.464593 0.068 Uiso 1 1 calc R U . . .
C7A C 0.53666(19) 0.3302(5) 0.31669(18) 0.0550(12) Uani 1 1 d . . . . .
C48B C 0.64265(16) 0.3326(5) 0.50135(17) 0.0512(11) Uani 1 1 d . . . . .
H48B H 0.642859 0.275126 0.473614 0.061 Uiso 1 1 calc R U . . .
C47A C 0.58180(17) 0.7030(6) 0.27445(19) 0.0558(12) Uani 1 1 d . . . . .
H47A H 0.568120 0.616705 0.269760 0.067 Uiso 1 1 calc R U . . .
C3B C 0.34641(19) 0.8470(7) 0.6371(3) 0.0700(16) Uani 1 1 d . . . . .
H3B H 0.364574 0.828478 0.664788 0.084 Uiso 1 1 calc R U . . .
C2A C 0.45490(16) 0.2171(5) 0.4207(2) 0.0525(11) Uani 1 1 d . . . . .
C34B C 0.54261(15) 0.5992(4) 0.60971(17) 0.0468(10) Uani 1 1 d . . . . .
H34B H 0.565540 0.613892 0.586155 0.056 Uiso 1 1 calc R U . . .
C9A C 0.6176(2) 0.3274(6) 0.3256(2) 0.0642(14) Uani 1 1 d . . . . .
H9A H 0.646704 0.304803 0.313532 0.077 Uiso 1 1 calc R U . . .
C18B C 0.29961(18) 0.3436(6) 0.6862(2) 0.0587(13) Uani 1 1 d D . . . .
H18B H 0.317517 0.416538 0.698071 0.070 Uiso 0.658(14) 1 calc R U P A 1
C24B C 0.35909(18) 0.4011(6) 0.5623(2) 0.0615(13) Uani 1 1 d . . . . .
C50A C 0.62190(17) 0.9514(5) 0.28959(18) 0.0496(10) Uani 1 1 d . . . . .
H50A H 0.635284 1.038338 0.293918 0.059 Uiso 1 1 calc R U . . .
C18A C 0.38652(16) 0.5846(6) 0.43244(19) 0.0552(12) Uani 1 1 d . . . . .
C19B C 0.24359(16) 0.4204(5) 0.51558(17) 0.0512(11) Uani 1 1 d . . . . .
H19A H 0.227083 0.351316 0.496422 0.061 Uiso 1 1 calc R U . . .
H19B H 0.239729 0.509793 0.499579 0.061 Uiso 1 1 calc R U . . .
C37A C 0.72888(16) 1.2246(6) 0.3849(2) 0.0566(12) Uani 1 1 d . . . . .
H37A H 0.728584 1.302230 0.405361 0.068 Uiso 1 1 calc R U . . .
C41B C 0.66732(16) 0.2118(6) 0.72535(19) 0.0534(11) Uani 1 1 d . . . . .
H41B H 0.684133 0.130543 0.729835 0.064 Uiso 1 1 calc R U . . .
C15B C 0.24669(17) 0.1348(5) 0.65311(18) 0.0536(11) Uani 1 1 d . . . . .
H15B H 0.227909 0.063934 0.641210 0.064 Uiso 1 1 calc R U . . .
C31A C 0.60124(17) 0.8304(6) 0.49935(17) 0.0541(12) Uani 1 1 d . . . . .
H31A H 0.601760 0.769982 0.526270 0.065 Uiso 1 1 calc R U . . .
C40B C 0.63874(16) 0.2255(5) 0.68545(19) 0.0484(11) Uani 1 1 d . . . . .
H40B H 0.637036 0.152624 0.662905 0.058 Uiso 1 1 calc R U . . .
C16A C 0.38377(18) 0.7017(6) 0.5093(2) 0.0613(13) Uani 1 1 d . . . . .
H16A H 0.367343 0.749862 0.533403 0.074 Uiso 1 1 calc R U . . .
C28B C 0.51473(17) 0.2207(5) 0.5840(2) 0.0531(12) Uani 1 1 d . . . . .
H28B H 0.517482 0.287206 0.559117 0.064 Uiso 1 1 calc R U . . .
C23B C 0.38121(17) 0.3312(5) 0.5241(2) 0.0585(13) Uani 1 1 d . . . . .
H23B H 0.412818 0.315893 0.526199 0.070 Uiso 1 1 calc R U . . .
C22A C 0.47541(16) 0.8661(5) 0.30211(19) 0.0509(11) Uani 1 1 d . . . . .
H22A H 0.475328 0.949332 0.284620 0.061 Uiso 1 1 calc R U . . .
C29B C 0.47969(16) 0.1265(5) 0.5807(2) 0.0569(13) Uani 1 1 d . . . . .
H29B H 0.459327 0.128945 0.554022 0.068 Uiso 1 1 calc R U . . .
C49A C 0.59398(16) 0.9304(5) 0.24944(18) 0.0536(11) Uani 1 1 d . . . . .
H49A H 0.588301 1.003095 0.227577 0.064 Uiso 1 1 calc R U . . .
C12A C 0.56273(16) 0.4870(5) 0.43449(19) 0.0514(11) Uani 1 1 d . . . . .
H12C H 0.560821 0.414671 0.459385 0.062 Uiso 1 1 calc R U . . .
H12D H 0.588532 0.546745 0.442656 0.062 Uiso 1 1 calc R U . . .
C25A C 0.4967(2) 0.2899(6) 0.2866(2) 0.0664(14) Uani 1 1 d . . . . .
H25D H 0.478637 0.222954 0.304367 0.100 Uiso 1 1 calc R U . . .
H25E H 0.507150 0.250034 0.255948 0.100 Uiso 1 1 calc R U . . .
H25F H 0.478256 0.370266 0.279737 0.100 Uiso 1 1 calc R U . . .
C9B C 0.1359(2) 0.6864(6) 0.6769(3) 0.0769(18) Uani 1 1 d . . . . .
H9B H 0.108243 0.720381 0.689404 0.092 Uiso 1 1 calc R U . . .
C10B C 0.13721(19) 0.6187(5) 0.6322(2) 0.0611(13) Uani 1 1 d . . . . .
H10B H 0.110417 0.603457 0.614034 0.073 Uiso 1 1 calc R U . . .
C47B C 0.67096(17) 0.4439(6) 0.50297(18) 0.0535(12) Uani 1 1 d . . . . .
H47B H 0.690197 0.464438 0.476359 0.064 Uiso 1 1 calc R U . . .
C4B C 0.3489(2) 0.9714(7) 0.6140(3) 0.084(2) Uani 1 1 d . . . . .
H4B H 0.369452 1.037936 0.625828 0.101 Uiso 1 1 calc R U . . .
C39A C 0.70065(16) 0.7470(5) 0.3775(2) 0.0485(11) Uani 1 1 d . . . . .
C1A C 0.42936(17) 0.2445(5) 0.3784(2) 0.0529(13) Uani 1 1 d . . . . .
C6A C 0.40085(17) 0.1462(6) 0.3596(2) 0.0608(13) Uani 1 1 d . . . . .
H6A H 0.383908 0.164921 0.331094 0.073 Uiso 1 1 calc R U . . .
C48A C 0.57467(17) 0.8059(5) 0.24125(19) 0.0551(12) Uani 1 1 d . . . . .
H48A H 0.556685 0.790643 0.213202 0.066 Uiso 1 1 calc R U . . .
C3A C 0.45112(17) 0.0894(6) 0.4421(2) 0.0608(13) Uani 1 1 d . . . . .
H3A H 0.468773 0.068846 0.469986 0.073 Uiso 1 1 calc R U . . .
C6B C 0.29231(18) 0.9025(6) 0.5563(3) 0.0676(15) Uani 1 1 d . . . . .
H6B H 0.273742 0.923214 0.529141 0.081 Uiso 1 1 calc R U . . .
C4A C 0.4223(2) -0.0074(6) 0.4237(3) 0.0671(16) Uani 1 1 d . . . . .
H4A H 0.419581 -0.093252 0.439296 0.081 Uiso 1 1 calc R U . . .
C8B C 0.1750(3) 0.7024(7) 0.7019(3) 0.0822(18) Uani 1 1 d . . . . .
H8B H 0.174277 0.747669 0.732373 0.099 Uiso 1 1 calc R U . . .
C7B C 0.2156(2) 0.6550(6) 0.6844(2) 0.0710(15) Uani 1 1 d . . . . .
H7B H 0.242294 0.665476 0.703170 0.085 Uiso 0.342(14) 1 calc R U P A 2
C35A C 0.75937(18) 1.1029(5) 0.3182(2) 0.0599(13) Uani 1 1 d . . . . .
H35A H 0.780595 1.095023 0.292510 0.072 Uiso 1 1 calc R U . . .
C40A C 0.71077(18) 0.6552(5) 0.3406(2) 0.0575(12) Uani 1 1 d . . . . .
H40A H 0.692224 0.654331 0.312415 0.069 Uiso 1 1 calc R U . . .
C5A C 0.3968(2) 0.0209(6) 0.3820(2) 0.0668(15) Uani 1 1 d . . . . .
H5A H 0.376920 -0.045657 0.369131 0.080 Uiso 1 1 calc R U . . .
C42A C 0.77375(18) 0.5621(6) 0.3844(3) 0.0721(18) Uani 1 1 d . . . . .
H42A H 0.798397 0.500628 0.386696 0.086 Uiso 1 1 calc R U . . .
C8A C 0.5794(2) 0.2963(5) 0.2997(2) 0.0613(13) Uani 1 1 d . . . . .
H8A H 0.582169 0.250488 0.269523 0.074 Uiso 1 1 calc R U . . .
B2 B 0.57942(17) 0.3533(5) 0.62924(18) 0.0447(11) Uani 1 1 d . . . . .
C25B C 0.38531(19) 0.4399(7) 0.6057(3) 0.0726(15) Uani 1 1 d . . . . .
H25A H 0.380014 0.536048 0.613103 0.109 Uiso 1 1 calc R U . . .
H25B H 0.417526 0.425352 0.599509 0.109 Uiso 1 1 calc R U . . .
H25C H 0.375812 0.384168 0.633395 0.109 Uiso 1 1 calc R U . . .
C26A C 0.36157(18) 0.5410(6) 0.3876(2) 0.0679(15) Uani 1 1 d . . . . .
H26G H 0.374034 0.588184 0.359306 0.102 Uiso 1 1 calc R U . . .
H26H H 0.329511 0.563736 0.391056 0.102 Uiso 1 1 calc R U . . .
H26I H 0.364864 0.442670 0.383320 0.102 Uiso 1 1 calc R U . . .
C5B C 0.3228(2) 1.0009(6) 0.5749(3) 0.080(2) Uani 1 1 d . . . . .
H5B H 0.324963 1.087666 0.559907 0.096 Uiso 1 1 calc R U . . .
C21B C 0.31266(18) 0.3135(6) 0.4813(2) 0.0624(13) Uani 1 1 d . . . . .
H21B H 0.295691 0.283992 0.453942 0.075 Uiso 1 1 calc R U . . .
C23A C 0.45027(17) 0.7566(5) 0.2860(2) 0.0535(12) Uani 1 1 d . . . . .
H23A H 0.432429 0.763730 0.257469 0.064 Uiso 1 1 calc R U . . .
C22B C 0.35835(18) 0.2856(7) 0.4846(2) 0.0670(14) Uani 1 1 d . . . . .
H22B H 0.373356 0.235791 0.459802 0.080 Uiso 1 1 calc R U . . .
B1 B 0.66383(18) 0.8715(5) 0.37178(19) 0.0464(11) Uani 1 1 d . . . . .
C41A C 0.7469(2) 0.5647(6) 0.3430(3) 0.0701(16) Uani 1 1 d . . . . .
H41A H 0.753027 0.505257 0.316630 0.084 Uiso 1 1 calc R U . . .
C26B C 0.2550(4) 0.6603(10) 0.7180(3) 0.078(3) Uani 0.658(14) 1 d . . P A 1
H26A H 0.269417 0.570660 0.719397 0.116 Uiso 0.658(14) 1 calc R U P A 1
H26B H 0.244805 0.686243 0.750561 0.116 Uiso 0.658(14) 1 calc R U P A 1
H26C H 0.276853 0.727417 0.706136 0.116 Uiso 0.658(14) 1 calc R U P A 1
C26C C 0.3189(7) 0.4611(11) 0.7141(6) 0.084(7) Uani 0.342(14) 1 d D . P A 2
H26D H 0.334008 0.523500 0.691622 0.126 Uiso 0.342(14) 1 calc R U P A 2
H26E H 0.340810 0.427290 0.737915 0.126 Uiso 0.342(14) 1 calc R U P A 2
H26F H 0.294554 0.509075 0.731000 0.126 Uiso 0.342(14) 1 calc R U 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
Co1A O2A 1.883(3) . ?
Co1A O1A 1.860(3) . ?
Co1A N2A 1.925(4) . ?
Co1A N1A 2.013(4) . ?
Co1A N3A 2.016(4) . ?
Co1A N4A 1.949(4) . ?
Co1B O1B 1.885(3) . ?
Co1B N4B 1.946(4) . ?
Co1B N3B 2.034(4) . ?
Co1B O2B 1.863(4) . ?
Co1B N2B 1.954(4) . ?
Co1B N1B 1.979(4) . ?
O1B C1B 1.350(6) . ?
O2A C2A 1.340(6) . ?
O1A C1A 1.348(6) . ?
N4B C13B 1.495(6) . ?
N4B C12B 1.480(6) . ?
N4B C19B 1.501(6) . ?
N3B C20B 1.360(7) . ?
N3B C24B 1.362(7) . ?
N2A C20A 1.349(6) . ?
N2A C24A 1.341(6) . ?
N1A C11A 1.359(6) . ?
N1A C7A 1.358(6) . ?
O2B C2B 1.346(7) . ?
N3A C14A 1.354(6) . ?
N3A C18A 1.366(6) . ?
N4A C13A 1.487(6) . ?
N4A C19A 1.503(7) . ?
N4A C12A 1.481(6) . ?
N2B C14B 1.334(6) . ?
N2B C18B 1.366(6) . ?
N1B C11B 1.355(6) . ?
N1B C7B 1.356(7) . ?
C33A C34A 1.396(7) . ?
C33A C38A 1.399(7) . ?
C33A B1 1.654(7) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.380(8) . ?
C17B C18B 1.367(8) . ?
C27B C32B 1.403(7) . ?
C27B C28B 1.400(7) . ?
C27B B2 1.636(7) . ?
C32B H32B 0.9500 . ?
C32B C31B 1.388(7) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.383(8) . ?
C42B C41B 1.389(8) . ?
C31B H31B 0.9500 . ?
C31B C30B 1.369(8) . ?
C46A H46A 0.9500 . ?
C46A C45A 1.392(7) . ?
C46A C47A 1.410(7) . ?
C20A C21A 1.374(7) . ?
C20A C19A 1.497(7) . ?
C38B H38B 0.9500 . ?
C38B C33B 1.410(7) . ?
C38B C37B 1.390(7) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.388(7) . ?
C27A C28A 1.410(7) . ?
C27A C30A 1.397(6) . ?
C27A B1 1.638(7) . ?
C2B C1B 1.406(9) . ?
C2B C3B 1.402(8) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.384(7) . ?
C29A C32A 1.396(7) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.508(7) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.390(7) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.388(7) . ?
C44B H44B 0.9500 . ?
C44B C39B 1.401(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.387(7) . ?
C28A H28A 0.9500 . ?
C33B C34B 1.397(6) . ?
C33B B2 1.648(7) . ?
C45A C50A 1.399(7) . ?
C45A B1 1.656(7) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.378(7) . ?
C15A C16A 1.377(7) . ?
C45B H45B 0.9500 . ?
C45B C50B 1.405(7) . ?
C45B C46B 1.393(7) . ?
C39B C40B 1.392(7) . ?
C39B B2 1.644(7) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.366(7) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.383(7) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.380(8) . ?
C44A C39A 1.407(8) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.401(6) . ?
C49B C48B 1.396(7) . ?
C37B H37B 0.9500 . ?
C37B C36B 1.390(7) . ?
C1B C6B 1.376(8) . ?
C20B C19B 1.485(7) . ?
C20B C21B 1.377(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.403(7) . ?
C14A C13A 1.491(7) . ?
C36B H36B 0.9500 . ?
C36B C35B 1.389(7) . ?
C50B B2 1.646(7) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C11B C12B 1.488(7) . ?
C11B C10B 1.377(7) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C11A C10A 1.379(7) . ?
C11A C12A 1.494(7) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.385(7) . ?
C14B C15B 1.374(7) . ?
C30B H30B 0.9500 . ?
C30B C29B 1.381(8) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.377(8) . ?
C43A H43A 0.9500 . ?
C43A C42A 1.367(9) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.388(7) . ?
C36A C35A 1.370(8) . ?
C35B H35B 0.9500 . ?
C35B C34B 1.392(7) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.381(8) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.396(8) . ?
C17A C16A 1.363(8) . ?
C7A C25A 1.498(8) . ?
C7A C8A 1.389(8) . ?
C48B H48B 0.9500 . ?
C48B C47B 1.380(8) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.380(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.381(10) . ?
C2A C1A 1.413(8) . ?
C2A C3A 1.393(8) . ?
C34B H34B 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.372(8) . ?
C18B H18B 0.9500 . ?
C18B C26C 1.5006(15) . ?
C24B C23B 1.418(8) . ?
C24B C25B 1.475(8) . ?
C50A H50A 0.9500 . ?
C50A C49A 1.396(7) . ?
C18A C26A 1.500(8) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C37A H37A 0.9500 . ?
C41B H41B 0.9500 . ?
C41B C40B 1.394(7) . ?
C15B H15B 0.9500 . ?
C31A H31A 0.9500 . ?
C40B H40B 0.9500 . ?
C16A H16A 0.9500 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.395(7) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.358(8) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.383(7) . ?
C29B H29B 0.9500 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.371(7) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.399(9) . ?
C9B C8B 1.355(10) . ?
C10B H10B 0.9500 . ?
C47B H47B 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.358(12) . ?
C39A C40A 1.392(7) . ?
C39A B1 1.648(7) . ?
C1A C6A 1.385(7) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.383(8) . ?
C48A H48A 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.377(9) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.420(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.402(9) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.377(9) . ?
C7B H7B 0.9500 . ?
C7B C26B 1.491(11) . ?
C35A H35A 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.393(8) . ?
C5A H5A 0.9500 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.390(9) . ?
C8A H8A 0.9500 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C5B H5B 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.384(8) . ?
C23A H23A 0.9500 . ?
C22B H22B 0.9500 . ?
C41A H41A 0.9500 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 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
O2A Co1A N2A 176.79(16) . . ?
O2A Co1A N1A 88.71(16) . . ?
O2A Co1A N3A 90.58(16) . . ?
O2A Co1A N4A 90.36(16) . . ?
O1A Co1A O2A 88.37(15) . . ?
O1A Co1A N2A 94.84(16) . . ?
O1A Co1A N1A 95.90(16) . . ?
O1A Co1A N3A 95.70(16) . . ?
O1A Co1A N4A 178.48(16) . . ?
N2A Co1A N1A 90.89(16) . . ?
N2A Co1A N3A 89.17(16) . . ?
N2A Co1A N4A 86.43(17) . . ?
N1A Co1A N3A 168.36(17) . . ?
N4A Co1A N1A 84.91(16) . . ?
N4A Co1A N3A 83.47(17) . . ?
O1B Co1B N4B 89.25(15) . . ?
O1B Co1B N3B 91.54(16) . . ?
O1B Co1B N2B 176.15(16) . . ?
O1B Co1B N1B 87.87(16) . . ?
N4B Co1B N3B 83.12(17) . . ?
N4B Co1B N2B 86.92(17) . . ?
N4B Co1B N1B 84.22(16) . . ?
O2B Co1B O1B 87.95(16) . . ?
O2B Co1B N4B 177.18(18) . . ?
O2B Co1B N3B 97.30(18) . . ?
O2B Co1B N2B 95.87(17) . . ?
O2B Co1B N1B 95.33(18) . . ?
N2B Co1B N3B 88.40(17) . . ?
N2B Co1B N1B 91.34(17) . . ?
N1B Co1B N3B 167.33(18) . . ?
C1B O1B Co1B 109.7(3) . . ?
C2A O2A Co1A 108.8(3) . . ?
C1A O1A Co1A 109.8(3) . . ?
C13B N4B Co1B 110.1(3) . . ?
C13B N4B C19B 111.3(4) . . ?
C12B N4B Co1B 107.3(3) . . ?
C12B N4B C13B 112.5(4) . . ?
C12B N4B C19B 109.5(4) . . ?
C19B N4B Co1B 105.9(3) . . ?
C20B N3B Co1B 110.3(3) . . ?
C20B N3B C24B 117.6(5) . . ?
C24B N3B Co1B 132.0(4) . . ?
C20A N2A Co1A 115.3(3) . . ?
C24A N2A Co1A 125.7(3) . . ?
C24A N2A C20A 119.0(4) . . ?
C11A N1A Co1A 110.1(3) . . ?
C7A N1A Co1A 131.9(4) . . ?
C7A N1A C11A 117.9(4) . . ?
C2B O2B Co1B 109.5(3) . . ?
C14A N3A Co1A 110.5(3) . . ?
C14A N3A C18A 117.5(4) . . ?
C18A N3A Co1A 131.9(4) . . ?
C13A N4A Co1A 105.6(3) . . ?
C13A N4A C19A 110.1(4) . . ?
C19A N4A Co1A 110.3(3) . . ?
C12A N4A Co1A 107.0(3) . . ?
C12A N4A C13A 110.3(4) . . ?
C12A N4A C19A 113.2(4) . . ?
C14B N2B Co1B 113.9(3) . . ?
C14B N2B C18B 118.5(4) . . ?
C18B N2B Co1B 127.6(4) . . ?
C11B N1B Co1B 111.8(3) . . ?
C11B N1B C7B 118.8(5) . . ?
C7B N1B Co1B 129.3(4) . . ?
C34A C33A C38A 115.3(4) . . ?
C34A C33A B1 119.2(4) . . ?
C38A C33A B1 125.4(4) . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B H17B 119.8 . . ?
C18B C17B C16B 120.4(5) . . ?
C32B C27B B2 124.6(4) . . ?
C28B C27B C32B 114.3(4) . . ?
C28B C27B B2 120.0(4) . . ?
C27B C32B H32B 118.3 . . ?
C31B C32B C27B 123.4(5) . . ?
C31B C32B H32B 118.3 . . ?
C43B C42B H42B 120.7 . . ?
C43B C42B C41B 118.6(5) . . ?
C41B C42B H42B 120.7 . . ?
C32B C31B H31B 120.2 . . ?
C30B C31B C32B 119.7(5) . . ?
C30B C31B H31B 120.2 . . ?
C45A C46A H46A 118.7 . . ?
C45A C46A C47A 122.6(5) . . ?
C47A C46A H46A 118.7 . . ?
N2A C20A C21A 122.1(5) . . ?
N2A C20A C19A 115.6(4) . . ?
C21A C20A C19A 122.3(4) . . ?
C33B C38B H38B 118.7 . . ?
C37B C38B H38B 118.7 . . ?
C37B C38B C33B 122.5(5) . . ?
C42B C43B H43B 119.7 . . ?
C42B C43B C44B 120.6(5) . . ?
C44B C43B H43B 119.7 . . ?
C28A C27A B1 120.1(4) . . ?
C30A C27A C28A 115.0(4) . . ?
C30A C27A B1 124.9(4) . . ?
O2B C2B C1B 117.4(5) . . ?
O2B C2B C3B 122.5(6) . . ?
C3B C2B C1B 120.2(6) . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C32A 120.0(5) . . ?
C32A C29A H29A 120.0 . . ?
N4B C13B H13A 109.1 . . ?
N4B C13B H13B 109.1 . . ?
N4B C13B C14B 112.6(4) . . ?
H13A C13B H13B 107.8 . . ?
C14B C13B H13A 109.1 . . ?
C14B C13B H13B 109.1 . . ?
N2A C24A H24A 119.2 . . ?
N2A C24A C23A 121.7(5) . . ?
C23A C24A H24A 119.2 . . ?
C17B C16B H16B 120.6 . . ?
C17B C16B C15B 118.8(5) . . ?
C15B C16B H16B 120.6 . . ?
C43B C44B H44B 118.7 . . ?
C43B C44B C39B 122.7(5) . . ?
C39B C44B H44B 118.7 . . ?
C20A C21A H21A 120.4 . . ?
C20A C21A C22A 119.2(5) . . ?
C22A C21A H21A 120.4 . . ?
C27A C28A H28A 118.4 . . ?
C29A C28A C27A 123.1(5) . . ?
C29A C28A H28A 118.4 . . ?
C38B C33B B2 119.0(4) . . ?
C34B C33B C38B 115.5(4) . . ?
C34B C33B B2 125.3(4) . . ?
C46A C45A C50A 115.2(5) . . ?
C46A C45A B1 121.0(4) . . ?
C50A C45A B1 123.8(4) . . ?
C14A C15A H15A 120.5 . . ?
C16A C15A H15A 120.5 . . ?
C16A C15A C14A 119.0(5) . . ?
C50B C45B H45B 118.3 . . ?
C46B C45B H45B 118.3 . . ?
C46B C45B C50B 123.4(5) . . ?
C44B C39B B2 122.9(4) . . ?
C40B C39B C44B 115.0(4) . . ?
C40B C39B B2 122.0(4) . . ?
C33A C34A H34A 118.6 . . ?
C35A C34A C33A 122.8(5) . . ?
C35A C34A H34A 118.6 . . ?
C33A C38A H38A 118.9 . . ?
C37A C38A C33A 122.3(4) . . ?
C37A C38A H38A 118.9 . . ?
C43A C44A H44A 119.0 . . ?
C43A C44A C39A 122.1(6) . . ?
C39A C44A H44A 119.0 . . ?
C50B C49B H49B 118.8 . . ?
C48B C49B H49B 118.8 . . ?
C48B C49B C50B 122.4(5) . . ?
C38B C37B H37B 119.8 . . ?
C36B C37B C38B 120.3(4) . . ?
C36B C37B H37B 119.8 . . ?
O1B C1B C2B 115.3(5) . . ?
O1B C1B C6B 124.8(6) . . ?
C6B C1B C2B 119.9(5) . . ?
N3B C20B C19B 115.4(4) . . ?
N3B C20B C21B 123.9(5) . . ?
C21B C20B C19B 120.7(5) . . ?
C27A C30A H30A 118.6 . . ?
C27A C30A C31A 122.8(5) . . ?
C31A C30A H30A 118.6 . . ?
N3A C14A C15A 123.6(5) . . ?
N3A C14A C13A 115.2(4) . . ?
C15A C14A C13A 121.2(5) . . ?
C37B C36B H36B 120.8 . . ?
C35B C36B C37B 118.5(4) . . ?
C35B C36B H36B 120.8 . . ?
C45B C50B B2 120.3(4) . . ?
C49B C50B C45B 114.8(4) . . ?
C49B C50B B2 124.9(4) . . ?
N4A C13A C14A 108.2(4) . . ?
N4A C13A H13C 110.1 . . ?
N4A C13A H13D 110.1 . . ?
C14A C13A H13C 110.1 . . ?
C14A C13A H13D 110.1 . . ?
H13C C13A H13D 108.4 . . ?
N1B C11B C12B 115.4(4) . . ?
N1B C11B C10B 122.7(5) . . ?
C10B C11B C12B 121.9(5) . . ?
N4B C12B C11B 109.9(4) . . ?
N4B C12B H12A 109.7 . . ?
N4B C12B H12B 109.7 . . ?
C11B C12B H12A 109.7 . . ?
C11B C12B H12B 109.7 . . ?
H12A C12B H12B 108.2 . . ?
N1A C11A C10A 123.0(5) . . ?
N1A C11A C12A 116.1(4) . . ?
C10A C11A C12A 120.7(4) . . ?
C45B C46B H46B 120.2 . . ?
C47B C46B C45B 119.7(5) . . ?
C47B C46B H46B 120.2 . . ?
N2B C14B C13B 116.5(4) . . ?
N2B C14B C15B 123.3(5) . . ?
C15B C14B C13B 120.2(4) . . ?
C31B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0(4) . . ?
C29B C30B H30B 120.0 . . ?
N4A C19A H19C 109.2 . . ?
N4A C19A H19D 109.2 . . ?
C20A C19A N4A 112.2(4) . . ?
C20A C19A H19C 109.2 . . ?
C20A C19A H19D 109.2 . . ?
H19C C19A H19D 107.9 . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A C11A 119.2(5) . . ?
C9A C10A H10A 120.4 . . ?
C44A C43A H43A 119.4 . . ?
C42A C43A C44A 121.1(6) . . ?
C42A C43A H43A 119.4 . . ?
C37A C36A H36A 120.8 . . ?
C35A C36A H36A 120.8 . . ?
C35A C36A C37A 118.4(5) . . ?
C36B C35B H35B 119.7 . . ?
C36B C35B C34B 120.6(5) . . ?
C34B C35B H35B 119.7 . . ?
C29A C32A H32A 120.6 . . ?
C31A C32A C29A 118.8(5) . . ?
C31A C32A H32A 120.6 . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C16A C17A C18A 121.7(5) . . ?
N1A C7A C25A 121.7(5) . . ?
N1A C7A C8A 120.3(5) . . ?
C8A C7A C25A 118.0(5) . . ?
C49B C48B H48B 119.6 . . ?
C47B C48B C49B 120.8(5) . . ?
C47B C48B H48B 119.6 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0(5) . . ?
C48A C47A H47A 120.0 . . ?
C2B C3B H3B 120.6 . . ?
C4B C3B C2B 118.9(7) . . ?
C4B C3B H3B 120.6 . . ?
O2A C2A C1A 116.9(5) . . ?
O2A C2A C3A 124.5(5) . . ?
C3A C2A C1A 118.6(5) . . ?
C33B C34B H34B 118.8 . . ?
C35B C34B C33B 122.5(4) . . ?
C35B C34B H34B 118.8 . . ?
C10A C9A H9A 121.0 . . ?
C8A C9A C10A 118.0(5) . . ?
C8A C9A H9A 121.0 . . ?
N2B C18B C17B 120.8(5) . . ?
N2B C18B H18B 119.6 . . ?
N2B C18B C26C 121.8(8) . . ?
C17B C18B H18B 119.6 . . ?
C17B C18B C26C 115.6(7) . . ?
N3B C24B C23B 119.6(5) . . ?
N3B C24B C25B 121.5(6) . . ?
C23B C24B C25B 118.9(5) . . ?
C45A C50A H50A 118.7 . . ?
C49A C50A C45A 122.6(5) . . ?
C49A C50A H50A 118.7 . . ?
N3A C18A C17A 119.9(5) . . ?
N3A C18A C26A 121.5(5) . . ?
C17A C18A C26A 118.6(5) . . ?
N4B C19B H19A 110.1 . . ?
N4B C19B H19B 110.1 . . ?
C20B C19B N4B 108.1(4) . . ?
C20B C19B H19A 110.1 . . ?
C20B C19B H19B 110.1 . . ?
H19A C19B H19B 108.4 . . ?
C38A C37A C36A 120.2(5) . . ?
C38A C37A H37A 119.9 . . ?
C36A C37A H37A 119.9 . . ?
C42B C41B H41B 120.2 . . ?
C42B C41B C40B 119.7(5) . . ?
C40B C41B H41B 120.2 . . ?
C16B C15B H15B 120.9 . . ?
C14B C15B C16B 118.2(5) . . ?
C14B C15B H15B 120.9 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(5) . . ?
C32A C31A H31A 119.9 . . ?
C39B C40B C41B 123.4(5) . . ?
C39B C40B H40B 118.3 . . ?
C41B C40B H40B 118.3 . . ?
C15A C16A H16A 120.9 . . ?
C17A C16A C15A 118.2(5) . . ?
C17A C16A H16A 120.9 . . ?
C27B C28B H28B 118.3 . . ?
C29B C28B C27B 123.3(5) . . ?
C29B C28B H28B 118.3 . . ?
C24B C23B H23B 119.2 . . ?
C22B C23B C24B 121.7(5) . . ?
C22B C23B H23B 119.2 . . ?
C21A C22A H22A 120.6 . . ?
C23A C22A C21A 118.9(5) . . ?
C23A C22A H22A 120.6 . . ?
C30B C29B C28B 119.3(5) . . ?
C30B C29B H29B 120.4 . . ?
C28B C29B H29B 120.4 . . ?
C50A C49A H49A 119.7 . . ?
C48A C49A C50A 120.7(5) . . ?
C48A C49A H49A 119.7 . . ?
N4A C12A C11A 109.2(4) . . ?
N4A C12A H12C 109.8 . . ?
N4A C12A H12D 109.8 . . ?
C11A C12A H12C 109.8 . . ?
C11A C12A H12D 109.8 . . ?
H12C C12A H12D 108.3 . . ?
C7A C25A H25D 109.5 . . ?
C7A C25A H25E 109.5 . . ?
C7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B H9B 120.7 . . ?
C8B C9B C10B 118.6(6) . . ?
C11B C10B C9B 118.0(6) . . ?
C11B C10B H10B 121.0 . . ?
C9B C10B H10B 121.0 . . ?
C46B C47B H47B 120.6 . . ?
C48B C47B C46B 118.8(5) . . ?
C48B C47B H47B 120.6 . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B C3B 121.6(6) . . ?
C5B C4B H4B 119.2 . . ?
C44A C39A B1 120.3(5) . . ?
C40A C39A C44A 115.3(5) . . ?
C40A C39A B1 123.7(5) . . ?
O1A C1A C2A 115.9(4) . . ?
O1A C1A C6A 124.0(5) . . ?
C6A C1A C2A 120.0(5) . . ?
C1A C6A H6A 119.7 . . ?
C5A C6A C1A 120.6(6) . . ?
C5A C6A H6A 119.7 . . ?
C47A C48A H48A 120.6 . . ?
C49A C48A C47A 118.9(5) . . ?
C49A C48A H48A 120.6 . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A C2A 121.2(6) . . ?
C4A C3A H3A 119.4 . . ?
C1B C6B H6B 120.4 . . ?
C1B C6B C5B 119.2(7) . . ?
C5B C6B H6B 120.4 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.8(5) . . ?
C5A C4A H4A 120.1 . . ?
C9B C8B H8B 119.0 . . ?
C9B C8B C7B 121.9(6) . . ?
C7B C8B H8B 119.0 . . ?
N1B C7B C8B 119.8(6) . . ?
N1B C7B H7B 120.1 . . ?
N1B C7B C26B 122.6(6) . . ?
C8B C7B H7B 120.1 . . ?
C8B C7B C26B 117.2(6) . . ?
C34A C35A C36A 121.0(5) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
C39A C40A H40A 118.5 . . ?
C39A C40A C41A 123.0(6) . . ?
C41A C40A H40A 118.5 . . ?
C6A C5A C4A 119.8(5) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C43A C42A H42A 120.5 . . ?
C43A C42A C41A 119.0(5) . . ?
C41A C42A H42A 120.5 . . ?
C7A C8A H8A 119.2 . . ?
C9A C8A C7A 121.6(5) . . ?
C9A C8A H8A 119.2 . . ?
C27B B2 C33B 102.6(4) . . ?
C27B B2 C39B 113.4(4) . . ?
C27B B2 C50B 113.7(4) . . ?
C39B B2 C33B 109.9(4) . . ?
C39B B2 C50B 106.8(4) . . ?
C50B B2 C33B 110.4(4) . . ?
C24B C25B H25A 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C24B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C18A C26A H26G 109.5 . . ?
C18A C26A H26H 109.5 . . ?
C18A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C4B C5B C6B 120.2(6) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C20B C21B H21B 120.6 . . ?
C20B C21B C22B 118.8(6) . . ?
C22B C21B H21B 120.6 . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A C24A 119.1(5) . . ?
C22A C23A H23A 120.4 . . ?
C23B C22B C21B 118.3(6) . . ?
C23B C22B H22B 120.8 . . ?
C21B C22B H22B 120.8 . . ?
C33A B1 C45A 109.5(4) . . ?
C27A B1 C33A 111.7(4) . . ?
C27A B1 C45A 107.3(4) . . ?
C27A B1 C39A 114.4(4) . . ?
C39A B1 C33A 102.2(4) . . ?
C39A B1 C45A 111.6(4) . . ?
C40A C41A H41A 120.3 . . ?
C42A C41A C40A 119.4(6) . . ?
C42A C41A H41A 120.3 . . ?
C7B C26B H26A 109.5 . . ?
C7B C26B H26B 109.5 . . ?
C7B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B C26C H26D 109.5 . . ?
C18B C26C H26E 109.5 . . ?
C18B C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 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
Co1A O2A C2A C1A -4.0(5) . . . . ?
Co1A O2A C2A C3A 177.2(4) . . . . ?
Co1A O1A C1A C2A 0.8(5) . . . . ?
Co1A O1A C1A C6A -178.9(4) . . . . ?
Co1A N2A C20A C21A -176.3(4) . . . . ?
Co1A N2A C20A C19A 2.6(5) . . . . ?
Co1A N2A C24A C23A 175.7(4) . . . . ?
Co1A N1A C11A C10A -177.8(4) . . . . ?
Co1A N1A C11A C12A 7.0(5) . . . . ?
Co1A N1A C7A C25A -5.0(7) . . . . ?
Co1A N1A C7A C8A 176.9(4) . . . . ?
Co1A N3A C14A C15A 176.9(4) . . . . ?
Co1A N3A C14A C13A -3.9(5) . . . . ?
Co1A N3A C18A C17A -177.8(4) . . . . ?
Co1A N3A C18A C26A 2.3(7) . . . . ?
Co1A N4A C13A C14A -43.5(4) . . . . ?
Co1A N4A C19A C20A -4.0(5) . . . . ?
Co1A N4A C12A C11A 38.0(5) . . . . ?
Co1B O1B C1B C2B 4.0(5) . . . . ?
Co1B O1B C1B C6B -178.0(4) . . . . ?
Co1B N4B C13B C14B 1.1(5) . . . . ?
Co1B N4B C12B C11B -35.5(5) . . . . ?
Co1B N4B C19B C20B 44.0(4) . . . . ?
Co1B N3B C20B C19B 3.7(5) . . . . ?
Co1B N3B C20B C21B -177.7(4) . . . . ?
Co1B N3B C24B C23B 178.7(4) . . . . ?
Co1B N3B C24B C25B -0.8(8) . . . . ?
Co1B O2B C2B C1B -0.8(6) . . . . ?
Co1B O2B C2B C3B -179.4(4) . . . . ?
Co1B N2B C14B C13B -3.4(5) . . . . ?
Co1B N2B C14B C15B 175.9(4) . . . . ?
Co1B N2B C18B C17B -174.8(4) . . . . ?
Co1B N2B C18B C26C 21.4(13) . . . . ?
Co1B N1B C11B C12B -0.1(5) . . . . ?
Co1B N1B C11B C10B -178.0(4) . . . . ?
Co1B N1B C7B C8B 176.8(5) . . . . ?
Co1B N1B C7B C26B -10.5(10) . . . . ?
O1B Co1B O2B C2B 2.4(4) . . . . ?
O1B C1B C6B C5B -176.0(5) . . . . ?
O2A Co1A O1A C1A -2.4(3) . . . . ?
O2A C2A C1A O1A 2.3(7) . . . . ?
O2A C2A C1A C6A -178.1(5) . . . . ?
O2A C2A C3A C4A 177.0(5) . . . . ?
O1A Co1A O2A C2A 3.5(3) . . . . ?
O1A C1A C6A C5A -179.9(5) . . . . ?
N4B Co1B O1B C1B 176.1(3) . . . . ?
N4B C13B C14B N2B 1.5(6) . . . . ?
N4B C13B C14B C15B -177.8(4) . . . . ?
N3B Co1B O1B C1B -100.8(3) . . . . ?
N3B Co1B O2B C2B 93.7(4) . . . . ?
N3B C20B C19B N4B -31.6(6) . . . . ?
N3B C20B C21B C22B -0.2(9) . . . . ?
N3B C24B C23B C22B -3.5(8) . . . . ?
N2A Co1A O1A C1A 177.6(3) . . . . ?
N2A C20A C21A C22A -0.6(7) . . . . ?
N2A C20A C19A N4A 1.0(6) . . . . ?
N2A C24A C23A C22A 1.3(8) . . . . ?
N1A Co1A O2A C2A -92.4(3) . . . . ?
N1A Co1A O1A C1A 86.2(3) . . . . ?
N1A C11A C10A C9A 0.9(8) . . . . ?
N1A C11A C12A N4A -30.3(6) . . . . ?
N1A C7A C8A C9A -0.6(8) . . . . ?
O2B Co1B O1B C1B -3.5(3) . . . . ?
O2B C2B C1B O1B -2.2(7) . . . . ?
O2B C2B C1B C6B 179.6(5) . . . . ?
O2B C2B C3B C4B 178.8(5) . . . . ?
N3A Co1A O2A C2A 99.2(3) . . . . ?
N3A Co1A O1A C1A -92.8(3) . . . . ?
N3A C14A C13A N4A 31.7(6) . . . . ?
N4A Co1A O2A C2A -177.3(3) . . . . ?
N2B Co1B O2B C2B -177.2(4) . . . . ?
N2B C14B C15B C16B 0.0(7) . . . . ?
N1B Co1B O1B C1B 91.9(3) . . . . ?
N1B Co1B O2B C2B -85.3(4) . . . . ?
N1B C11B C12B N4B 23.8(6) . . . . ?
N1B C11B C10B C9B 0.6(8) . . . . ?
C33A C34A C35A C36A -1.3(9) . . . . ?
C33A C38A C37A C36A -0.6(8) . . . . ?
C17B C16B C15B C14B 0.4(7) . . . . ?
C27B C32B C31B C30B 0.1(7) . . . . ?
C27B C28B C29B C30B 0.4(8) . . . . ?
C32B C27B C28B C29B 1.3(7) . . . . ?
C32B C27B B2 C33B -108.3(5) . . . . ?
C32B C27B B2 C39B 10.2(6) . . . . ?
C32B C27B B2 C50B 132.5(5) . . . . ?
C32B C31B C30B C29B 1.7(7) . . . . ?
C42B C43B C44B C39B -0.7(7) . . . . ?
C42B C41B C40B C39B -1.0(7) . . . . ?
C31B C30B C29B C28B -1.9(7) . . . . ?
C46A C45A C50A C49A -1.2(7) . . . . ?
C46A C45A B1 C33A 161.8(4) . . . . ?
C46A C45A B1 C27A -76.8(5) . . . . ?
C46A C45A B1 C39A 49.3(6) . . . . ?
C46A C47A C48A C49A -1.5(8) . . . . ?
C20A N2A C24A C23A -1.5(7) . . . . ?
C20A C21A C22A C23A 0.3(7) . . . . ?
C38B C33B C34B C35B -0.3(7) . . . . ?
C38B C33B B2 C27B 50.2(5) . . . . ?
C38B C33B B2 C39B -70.8(5) . . . . ?
C38B C33B B2 C50B 171.6(4) . . . . ?
C38B C37B C36B C35B -1.5(7) . . . . ?
C43B C42B C41B C40B -0.6(7) . . . . ?
C43B C44B C39B C40B -0.8(7) . . . . ?
C43B C44B C39B B2 -178.8(4) . . . . ?
C27A C30A C31A C32A -0.3(7) . . . . ?
C2B C1B C6B C5B 1.9(8) . . . . ?
C2B C3B C4B C5B 1.0(9) . . . . ?
C29A C32A C31A C30A 0.9(7) . . . . ?
C13B N4B C12B C11B 85.7(5) . . . . ?
C13B N4B C19B C20B -75.6(5) . . . . ?
C13B C14B C15B C16B 179.3(4) . . . . ?
C24A N2A C20A C21A 1.2(7) . . . . ?
C24A N2A C20A C19A -179.9(4) . . . . ?
C16B C17B C18B N2B -1.3(9) . . . . ?
C16B C17B C18B C26C 163.5(11) . . . . ?
C44B C39B C40B C41B 1.7(7) . . . . ?
C44B C39B B2 C27B -131.6(4) . . . . ?
C44B C39B B2 C33B -17.4(6) . . . . ?
C44B C39B B2 C50B 102.4(5) . . . . ?
C21A C20A C19A N4A 179.9(4) . . . . ?
C21A C22A C23A C24A -0.6(8) . . . . ?
C28A C27A C30A C31A -1.1(7) . . . . ?
C28A C27A B1 C33A 60.2(5) . . . . ?
C28A C27A B1 C45A -59.9(5) . . . . ?
C28A C27A B1 C39A 175.7(4) . . . . ?
C28A C29A C32A C31A -0.1(7) . . . . ?
C33B C38B C37B C36B -0.1(8) . . . . ?
C45A C46A C47A C48A -1.1(8) . . . . ?
C45A C50A C49A C48A -1.3(7) . . . . ?
C15A C14A C13A N4A -149.0(5) . . . . ?
C45B C50B B2 C27B 179.7(4) . . . . ?
C45B C50B B2 C33B 65.1(5) . . . . ?
C45B C50B B2 C39B -54.4(5) . . . . ?
C45B C46B C47B C48B 0.5(7) . . . . ?
C34A C33A C38A C37A -0.4(7) . . . . ?
C34A C33A B1 C27A 177.4(4) . . . . ?
C34A C33A B1 C45A -63.8(6) . . . . ?
C34A C33A B1 C39A 54.7(6) . . . . ?
C38A C33A C34A C35A 1.3(8) . . . . ?
C38A C33A B1 C27A 1.7(6) . . . . ?
C38A C33A B1 C45A 120.5(5) . . . . ?
C38A C33A B1 C39A -121.0(5) . . . . ?
C44A C43A C42A C41A -1.1(9) . . . . ?
C44A C39A C40A C41A -1.3(8) . . . . ?
C44A C39A B1 C33A 68.6(5) . . . . ?
C44A C39A B1 C27A -52.3(6) . . . . ?
C44A C39A B1 C45A -174.4(4) . . . . ?
C49B C50B B2 C27B -2.3(6) . . . . ?
C49B C50B B2 C33B -116.9(5) . . . . ?
C49B C50B B2 C39B 123.6(5) . . . . ?
C49B C48B C47B C46B 1.2(7) . . . . ?
C37B C38B C33B C34B 1.0(7) . . . . ?
C37B C38B C33B B2 -175.1(4) . . . . ?
C37B C36B C35B C34B 2.2(7) . . . . ?
C1B C2B C3B C4B 0.2(8) . . . . ?
C1B C6B C5B C4B -0.7(9) . . . . ?
C20B N3B C24B C23B 2.5(7) . . . . ?
C20B N3B C24B C25B -177.0(5) . . . . ?
C20B C21B C22B C23B -0.7(9) . . . . ?
C30A C27A C28A C29A 1.9(7) . . . . ?
C30A C27A B1 C33A -120.5(5) . . . . ?
C30A C27A B1 C45A 119.4(5) . . . . ?
C30A C27A B1 C39A -5.0(6) . . . . ?
C14A N3A C18A C17A -2.6(7) . . . . ?
C14A N3A C18A C26A 177.4(5) . . . . ?
C14A C15A C16A C17A -1.2(8) . . . . ?
C36B C35B C34B C33B -1.3(7) . . . . ?
C50B C45B C46B C47B -2.6(7) . . . . ?
C50B C49B C48B C47B -0.9(7) . . . . ?
C13A N4A C19A C20A -120.1(4) . . . . ?
C13A N4A C12A C11A 152.3(4) . . . . ?
C11B N1B C7B C8B -2.8(9) . . . . ?
C11B N1B C7B C26B 170.0(7) . . . . ?
C12B N4B C13B C14B -118.5(4) . . . . ?
C12B N4B C19B C20B 159.4(4) . . . . ?
C12B C11B C10B C9B -177.2(5) . . . . ?
C11A N1A C7A C25A 178.6(5) . . . . ?
C11A N1A C7A C8A 0.5(7) . . . . ?
C11A C10A C9A C8A -0.9(8) . . . . ?
C46B C45B C50B C49B 2.8(7) . . . . ?
C46B C45B C50B B2 -179.0(4) . . . . ?
C14B N2B C18B C17B 1.7(8) . . . . ?
C14B N2B C18B C26C -162.1(12) . . . . ?
C19A N4A C13A C14A 75.6(5) . . . . ?
C19A N4A C12A C11A -83.8(5) . . . . ?
C19A C20A C21A C22A -179.4(4) . . . . ?
C10A C11A C12A N4A 154.4(4) . . . . ?
C10A C9A C8A C7A 0.8(8) . . . . ?
C43A C44A C39A C40A -0.2(8) . . . . ?
C43A C44A C39A B1 -171.2(5) . . . . ?
C43A C42A C41A C40A -0.3(9) . . . . ?
C32A C29A C28A C27A -1.4(7) . . . . ?
C7A N1A C11A C10A -0.6(7) . . . . ?
C7A N1A C11A C12A -175.8(4) . . . . ?
C48B C49B C50B C45B -1.1(6) . . . . ?
C48B C49B C50B B2 -179.2(4) . . . . ?
C47A C46A C45A C50A 2.4(7) . . . . ?
C47A C46A C45A B1 -178.9(4) . . . . ?
C3B C2B C1B O1B 176.4(5) . . . . ?
C3B C2B C1B C6B -1.7(8) . . . . ?
C3B C4B C5B C6B -0.7(10) . . . . ?
C2A C1A C6A C5A 0.4(8) . . . . ?
C2A C3A C4A C5A 1.5(8) . . . . ?
C34B C33B B2 C27B -125.6(5) . . . . ?
C34B C33B B2 C39B 113.5(5) . . . . ?
C34B C33B B2 C50B -4.1(6) . . . . ?
C18B N2B C14B C13B 179.6(4) . . . . ?
C18B N2B C14B C15B -1.1(7) . . . . ?
C18B C17B C16B C15B 0.2(8) . . . . ?
C24B N3B C20B C19B -179.3(4) . . . . ?
C24B N3B C20B C21B -0.8(8) . . . . ?
C24B C23B C22B C21B 2.5(9) . . . . ?
C50A C45A B1 C33A -19.6(6) . . . . ?
C50A C45A B1 C27A 101.8(5) . . . . ?
C50A C45A B1 C39A -132.1(5) . . . . ?
C50A C49A C48A C47A 2.6(7) . . . . ?
C18A N3A C14A C15A 0.7(7) . . . . ?
C18A N3A C14A C13A 179.9(4) . . . . ?
C18A C17A C16A C15A -0.7(8) . . . . ?
C19B N4B C13B C14B 118.2(4) . . . . ?
C19B N4B C12B C11B -150.0(4) . . . . ?
C19B C20B C21B C22B 178.3(5) . . . . ?
C37A C36A C35A C34A 0.2(9) . . . . ?
C41B C42B C43B C44B 1.5(7) . . . . ?
C40B C39B B2 C27B 50.6(6) . . . . ?
C40B C39B B2 C33B 164.8(4) . . . . ?
C40B C39B B2 C50B -75.4(5) . . . . ?
C16A C15A C14A N3A 1.3(8) . . . . ?
C16A C15A C14A C13A -178.0(5) . . . . ?
C16A C17A C18A N3A 2.7(8) . . . . ?
C16A C17A C18A C26A -177.4(5) . . . . ?
C28B C27B C32B C31B -1.6(7) . . . . ?
C28B C27B B2 C33B 59.2(5) . . . . ?
C28B C27B B2 C39B 177.7(4) . . . . ?
C28B C27B B2 C50B -60.0(6) . . . . ?
C12A N4A C13A C14A -158.8(4) . . . . ?
C12A N4A C19A C20A 115.9(4) . . . . ?
C12A C11A C10A C9A 175.8(5) . . . . ?
C25A C7A C8A C9A -178.8(5) . . . . ?
C9B C8B C7B N1B 1.7(11) . . . . ?
C9B C8B C7B C26B -171.4(7) . . . . ?
C10B C11B C12B N4B -158.2(5) . . . . ?
C10B C9B C8B C7B 0.5(10) . . . . ?
C39A C44A C43A C42A 1.3(9) . . . . ?
C39A C40A C41A C42A 1.6(9) . . . . ?
C1A C2A C3A C4A -1.8(8) . . . . ?
C1A C6A C5A C4A -0.8(8) . . . . ?
C3A C2A C1A O1A -178.8(4) . . . . ?
C3A C2A C1A C6A 0.8(7) . . . . ?
C3A C4A C5A C6A -0.1(8) . . . . ?
C8B C9B C10B C11B -1.6(9) . . . . ?
C7B N1B C11B C12B 179.6(5) . . . . ?
C7B N1B C11B C10B 1.6(8) . . . . ?
C35A C36A C37A C38A 0.7(8) . . . . ?
C40A C39A B1 C33A -101.6(5) . . . . ?
C40A C39A B1 C27A 137.5(5) . . . . ?
C40A C39A B1 C45A 15.4(6) . . . . ?
B2 C27B C32B C31B 166.6(4) . . . . ?
B2 C27B C28B C29B -167.5(5) . . . . ?
B2 C33B C34B C35B 175.5(4) . . . . ?
B2 C39B C40B C41B 179.7(4) . . . . ?
C25B C24B C23B C22B 176.0(6) . . . . ?
C21B C20B C19B N4B 149.8(5) . . . . ?
B1 C33A C34A C35A -174.8(5) . . . . ?
B1 C33A C38A C37A 175.5(5) . . . . ?
B1 C27A C28A C29A -178.7(4) . . . . ?
B1 C27A C30A C31A 179.6(4) . . . . ?
B1 C45A C50A C49A -179.8(4) . . . . ?
B1 C39A C40A C41A 169.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.538(15)
2 0.462(15)

####################################################################### 
# 
# 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_zz1130_100k_0055m
_database_code_depnum_ccdc_archive 'CCDC 2287386'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.212(4)
_cell_length_b                   9.6340(19)
_cell_length_c                   22.929(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.57(3)
_cell_angle_gamma                90
_cell_volume                     4443.7(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1649
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0520
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81287
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.220
_diffrn_reflns_theta_min         1.283
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12391
_reflns_number_total             13279
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.135
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0103(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.046
_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)+(0.0909P)²+5.6547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1815
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.0001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21138(2) 0.53898(3) 0.48936(2) 0.02224(9) Uani 1 1 d . . . . .
O1 O 0.20474(11) 0.54572(19) 0.56928(7) 0.0408(4) Uani 1 1 d . . . . .
O2 O 0.17198(8) 0.71849(16) 0.48401(7) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.12246(8) 0.45707(18) 0.46915(7) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.24388(9) 0.34202(19) 0.48443(8) 0.0281(3) Uani 1 1 d . . . . .
N3 N 0.29893(8) 0.63179(18) 0.49242(7) 0.0248(3) Uani 1 1 d . . . . .
N4 N 0.21700(8) 0.54749(16) 0.40511(7) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.17840(10) 0.6697(2) 0.58336(9) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.16013(10) 0.7598(2) 0.53810(9) 0.0259(4) Uani 1 1 d . . . . .
C3 C 0.13007(11) 0.8851(2) 0.55098(10) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.115180 0.947270 0.520319 0.036 Uiso 1 1 calc R U . . .
C4 C 0.12191(11) 0.9189(2) 0.60943(10) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.102237 1.005279 0.617867 0.037 Uiso 1 1 calc R U . . .
C5 C 0.14228(10) 0.8276(2) 0.65602(9) 0.0260(4) Uani 1 1 d . . . . .
C6 C 0.17009(11) 0.7019(2) 0.64204(9) 0.0296(4) Uani 1 1 d . . . . .
H6 H 0.183612 0.637379 0.672179 0.036 Uiso 1 1 calc R U . . .
C7 C 0.13320(12) 0.8717(3) 0.71865(10) 0.0326(4) Uani 1 1 d . . . . .
C8 C 0.15630(18) 0.7564(3) 0.76276(11) 0.0510(7) Uani 1 1 d . . . . .
H8A H 0.130795 0.671527 0.753104 0.077 Uiso 1 1 calc R U . . .
H8B H 0.149056 0.786379 0.802480 0.077 Uiso 1 1 calc R U . . .
H8C H 0.203696 0.737948 0.760690 0.077 Uiso 1 1 calc R U . . .
C9 C 0.05950(12) 0.9015(3) 0.72484(11) 0.0357(5) Uani 1 1 d . . . . .
H9A H 0.043597 0.974298 0.697100 0.054 Uiso 1 1 calc R U . . .
H9B H 0.054445 0.932333 0.764886 0.054 Uiso 1 1 calc R U . . .
H9C H 0.033471 0.816732 0.716468 0.054 Uiso 1 1 calc R U . . .
C10 C 0.17488(14) 0.9997(3) 0.73548(13) 0.0475(7) Uani 1 1 d . . . . .
H10A H 0.221892 0.978848 0.732533 0.071 Uiso 1 1 calc R U . . .
H10B H 0.168644 1.026365 0.775830 0.071 Uiso 1 1 calc R U . . .
H10C H 0.160937 1.076219 0.708937 0.071 Uiso 1 1 calc R U . . .
C11 C 0.08274(12) 0.3928(3) 0.50413(9) 0.0399(6) Uani 1 1 d . . . . .
H11 H 0.094937 0.390450 0.545186 0.048 Uiso 0.488(3) 1 calc R U P A 2
C12 C 0.02400(13) 0.3295(4) 0.48137(11) 0.0528(8) Uani 1 1 d . . . . .
H12 H -0.003498 0.284486 0.506880 0.063 Uiso 1 1 calc R U . . .
C13 C 0.00553(12) 0.3319(3) 0.42188(11) 0.0415(6) Uani 1 1 d . . . . .
H13 H -0.034248 0.288059 0.405862 0.050 Uiso 1 1 calc R U . . .
C14 C 0.04629(10) 0.3997(2) 0.38618(9) 0.0289(4) Uani 1 1 d . . . . .
H14 H 0.034823 0.403909 0.345040 0.035 Uiso 1 1 calc R U . . .
C15 C 0.10426(9) 0.4616(2) 0.41119(8) 0.0219(3) Uani 1 1 d . . . . .
C16 C 0.14832(10) 0.5441(2) 0.37545(9) 0.0265(4) Uani 1 1 d . . . . .
H16A H 0.148670 0.501641 0.336154 0.032 Uiso 1 1 calc R U . . .
H16B H 0.131011 0.639882 0.370388 0.032 Uiso 1 1 calc R U . . .
C17 C 0.25751(10) 0.4273(2) 0.38856(8) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.243795 0.400509 0.347480 0.031 Uiso 1 1 calc R U . . .
H17B H 0.305021 0.453954 0.391443 0.031 Uiso 1 1 calc R U . . .
C18 C 0.24853(9) 0.3077(2) 0.42787(9) 0.0242(3) Uani 1 1 d . . . . .
C19 C 0.24757(13) 0.1716(3) 0.40905(14) 0.0420(6) Uani 1 1 d . . . . .
H19 H 0.248723 0.149626 0.368768 0.050 Uiso 1 1 calc R U . . .
C20 C 0.24486(13) 0.0668(3) 0.45100(19) 0.0540(9) Uani 1 1 d . . . . .
H20 H 0.243268 -0.027931 0.439504 0.065 Uiso 1 1 calc R U . . .
C21 C 0.24453(15) 0.1016(3) 0.50767(17) 0.0551(8) Uani 1 1 d . . . . .
H21 H 0.245516 0.030480 0.536454 0.066 Uiso 1 1 calc R U . . .
C22 C 0.24277(16) 0.2385(3) 0.52484(13) 0.0508(7) Uani 1 1 d . . . . .
H22 H 0.240783 0.260778 0.564986 0.061 Uiso 0.371(3) 1 calc R U P B 2
C23 C 0.25149(10) 0.6787(2) 0.39333(9) 0.0284(4) Uani 1 1 d . . . . .
H23A H 0.219823 0.757328 0.392069 0.034 Uiso 1 1 calc R U . . .
H23B H 0.270207 0.673329 0.355061 0.034 Uiso 1 1 calc R U . . .
C24 C 0.30631(10) 0.7003(2) 0.44173(9) 0.0256(4) Uani 1 1 d . . . . .
C25 C 0.35986(11) 0.7859(2) 0.43473(11) 0.0321(4) Uani 1 1 d . . . . .
H25 H 0.364334 0.830438 0.398358 0.039 Uiso 1 1 calc R U . . .
C26 C 0.40712(11) 0.8051(2) 0.48251(12) 0.0339(5) Uani 1 1 d . . . . .
H26 H 0.443421 0.866572 0.479750 0.041 Uiso 1 1 calc R U . . .
C27 C 0.40063(11) 0.7339(2) 0.53381(10) 0.0329(4) Uani 1 1 d . . . . .
H27 H 0.432577 0.746171 0.566617 0.040 Uiso 1 1 calc R U . . .
C28 C 0.34708(11) 0.6436(3) 0.53754(9) 0.0325(4) Uani 1 1 d . . . . .
H28 H 0.344411 0.590136 0.572031 0.039 Uiso 0.141(3) 1 calc R U P C 2
C29 C 0.34704(16) 0.5462(4) 0.59027(13) 0.0420(7) Uani 0.859(3) 1 d . . P C 1
H29A H 0.309819 0.569847 0.612801 0.063 Uiso 0.859(3) 1 calc R U P C 1
H29B H 0.388955 0.556375 0.615222 0.063 Uiso 0.859(3) 1 calc R U P C 1
H29C H 0.342336 0.450073 0.576536 0.063 Uiso 0.859(3) 1 calc R U P C 1
C30 C 0.2296(3) 0.2543(5) 0.58629(18) 0.0445(10) Uani 0.629(3) 1 d . . P B 1
H30A H 0.214402 0.165548 0.601063 0.067 Uiso 0.629(3) 1 calc R U P B 1
H30B H 0.195115 0.324849 0.589162 0.067 Uiso 0.629(3) 1 calc R U P B 1
H30C H 0.270427 0.283128 0.609693 0.067 Uiso 0.629(3) 1 calc R U P B 1
C31 C 0.1033(4) 0.3600(10) 0.5684(3) 0.067(2) Uani 0.512(3) 1 d . . P A 1
H31A H 0.145107 0.407635 0.580967 0.100 Uiso 0.512(3) 1 calc R U P A 1
H31B H 0.109403 0.259609 0.573232 0.100 Uiso 0.512(3) 1 calc R U P A 1
H31C H 0.068591 0.391697 0.592302 0.100 Uiso 0.512(3) 1 calc R U P A 1
C32 C 0.44070(9) 0.2473(2) 0.35566(8) 0.0233(3) Uani 1 1 d . . . . .
C33 C 0.41881(10) 0.1821(2) 0.40489(9) 0.0277(4) Uani 1 1 d . . . . .
H33 H 0.406499 0.087033 0.402176 0.033 Uiso 1 1 calc R U . . .
C34 C 0.41440(11) 0.2517(3) 0.45785(10) 0.0364(5) Uani 1 1 d . . . . .
H34 H 0.399935 0.203455 0.490446 0.044 Uiso 1 1 calc R U . . .
C35 C 0.43109(11) 0.3908(3) 0.46285(11) 0.0407(6) Uani 1 1 d . . . . .
H35 H 0.428535 0.438481 0.498831 0.049 Uiso 1 1 calc R U . . .
C36 C 0.45156(11) 0.4595(3) 0.41471(12) 0.0375(5) Uani 1 1 d . . . . .
H36 H 0.462503 0.555327 0.417446 0.045 Uiso 1 1 calc R U . . .
C37 C 0.45617(10) 0.3888(2) 0.36230(10) 0.0294(4) Uani 1 1 d . . . . .
H37 H 0.470311 0.438081 0.329844 0.035 Uiso 1 1 calc R U . . .
C38 C 0.44776(11) 0.2500(2) 0.23749(8) 0.0271(4) Uani 1 1 d . . . . .
C39 C 0.39810(12) 0.3518(2) 0.22859(11) 0.0360(5) Uani 1 1 d . . . . .
H39 H 0.371262 0.370789 0.259443 0.043 Uiso 1 1 calc R U . . .
C40 C 0.38642(17) 0.4264(3) 0.17642(14) 0.0539(8) Uani 1 1 d . . . . .
H40 H 0.352350 0.494655 0.172443 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4243(2) 0.4012(4) 0.13056(13) 0.0694(12) Uani 1 1 d . . . . .
H41 H 0.416901 0.452086 0.095042 0.083 Uiso 1 1 calc R U . . .
C42 C 0.4731(2) 0.3007(4) 0.13727(11) 0.0617(10) Uani 1 1 d . . . . .
H42 H 0.499278 0.282239 0.105931 0.074 Uiso 1 1 calc R U . . .
C43 C 0.48458(14) 0.2254(3) 0.18950(10) 0.0393(5) Uani 1 1 d . . . . .
H43 H 0.518099 0.155966 0.192624 0.047 Uiso 1 1 calc R U . . .
C44 C 0.53701(9) 0.1172(2) 0.31575(8) 0.0234(3) Uani 1 1 d . . . . .
C45 C 0.59000(10) 0.1957(2) 0.29833(10) 0.0295(4) Uani 1 1 d . . . . .
H45 H 0.580386 0.270819 0.272022 0.035 Uiso 1 1 calc R U . . .
C46 C 0.65617(11) 0.1686(3) 0.31782(11) 0.0350(5) Uani 1 1 d . . . . .
H46 H 0.690484 0.224033 0.304366 0.042 Uiso 1 1 calc R U . . .
C47 C 0.67194(11) 0.0617(3) 0.35653(11) 0.0354(5) Uani 1 1 d . . . . .
H47 H 0.717009 0.042102 0.369623 0.042 Uiso 1 1 calc R U . . .
C48 C 0.62104(12) -0.0168(3) 0.37611(11) 0.0341(4) Uani 1 1 d . . . . .
H48 H 0.631141 -0.089648 0.403450 0.041 Uiso 1 1 calc R U . . .
C49 C 0.55502(10) 0.0108(2) 0.35578(9) 0.0280(4) Uani 1 1 d . . . . .
H49 H 0.520996 -0.044737 0.369630 0.034 Uiso 1 1 calc R U . . .
C50 C 0.43329(11) -0.1096(2) 0.27235(9) 0.0275(4) Uani 1 1 d . . . . .
H50 H 0.479716 -0.123493 0.271461 0.033 Uiso 1 1 calc R U . . .
C51 C 0.41063(10) 0.0225(2) 0.28661(8) 0.0222(3) Uani 1 1 d . . . . .
C52 C 0.34115(10) 0.0354(2) 0.28664(9) 0.0261(4) Uani 1 1 d . . . . .
H52 H 0.323214 0.123096 0.295701 0.031 Uiso 1 1 calc R U . . .
C53 C 0.29780(11) -0.0751(3) 0.27392(9) 0.0304(4) Uani 1 1 d . . . . .
H53 H 0.251283 -0.062104 0.274573 0.036 Uiso 1 1 calc R U . . .
C54 C 0.32256(12) -0.2047(2) 0.26025(9) 0.0328(5) Uani 1 1 d . . . . .
H54 H 0.293231 -0.280624 0.251611 0.039 Uiso 1 1 calc R U . . .
C55 C 0.39051(13) -0.2215(2) 0.25940(10) 0.0329(4) Uani 1 1 d . . . . .
H55 H 0.408029 -0.309308 0.249994 0.039 Uiso 1 1 calc R U . . .
B1 B 0.45886(10) 0.1589(2) 0.29811(9) 0.0215(4) 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 O1 1.8515(16) . ?
Co1 O2 1.9029(16) . ?
Co1 N1 1.9763(17) . ?
Co1 N2 2.0148(19) . ?
Co1 N3 1.9778(17) . ?
Co1 N4 1.9479(16) . ?
O1 C1 1.359(3) . ?
O2 C2 1.346(2) . ?
N1 C11 1.340(3) . ?
N1 C15 1.345(2) . ?
N2 C18 1.350(3) . ?
N2 C22 1.363(3) . ?
N3 C24 1.357(3) . ?
N3 C28 1.355(3) . ?
N4 C16 1.486(2) . ?
N4 C17 1.488(3) . ?
N4 C23 1.481(2) . ?
C1 C2 1.376(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(3) . ?
C5 C6 1.385(3) . ?
C5 C7 1.526(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.544(4) . ?
C7 C9 1.537(3) . ?
C7 C10 1.522(4) . ?
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 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C31 1.525(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 C16 1.496(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.485(3) . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.342(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9500 . ?
C22 C30 1.467(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(3) . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.531(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 C33 1.400(3) . ?
C32 C37 1.403(3) . ?
C32 B1 1.642(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(3) . ?
C38 C43 1.407(3) . ?
C38 B1 1.641(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(3) . ?
C44 C49 1.401(3) . ?
C44 B1 1.642(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.401(3) . ?
C50 C55 1.396(3) . ?
C51 C52 1.410(3) . ?
C51 B1 1.642(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C55 H55 0.9500 . ?

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 O2 87.81(7) . . ?
O1 Co1 N1 95.42(9) . . ?
O1 Co1 N2 98.28(7) . . ?
O1 Co1 N3 95.72(9) . . ?
O1 Co1 N4 175.50(7) . . ?
O2 Co1 N1 88.99(7) . . ?
O2 Co1 N2 171.49(7) . . ?
O2 Co1 N3 87.64(7) . . ?
O2 Co1 N4 87.83(7) . . ?
N1 Co1 N2 84.54(8) . . ?
N1 Co1 N3 168.23(7) . . ?
N3 Co1 N2 97.60(7) . . ?
N4 Co1 N1 85.62(7) . . ?
N4 Co1 N2 86.17(7) . . ?
N4 Co1 N3 82.98(7) . . ?
C1 O1 Co1 109.49(13) . . ?
C2 O2 Co1 108.68(13) . . ?
C11 N1 Co1 128.91(15) . . ?
C11 N1 C15 118.97(17) . . ?
C15 N1 Co1 111.95(13) . . ?
C18 N2 Co1 109.75(13) . . ?
C18 N2 C22 118.7(2) . . ?
C22 N2 Co1 128.62(18) . . ?
C24 N3 Co1 111.22(13) . . ?
C28 N3 Co1 129.73(15) . . ?
C28 N3 C24 118.84(18) . . ?
C16 N4 Co1 108.12(12) . . ?
C16 N4 C17 112.25(15) . . ?
C17 N4 Co1 107.86(12) . . ?
C23 N4 Co1 106.90(12) . . ?
C23 N4 C16 111.76(15) . . ?
C23 N4 C17 109.71(15) . . ?
O1 C1 C2 117.26(18) . . ?
O1 C1 C6 120.49(19) . . ?
C2 C1 C6 122.24(19) . . ?
O2 C2 C1 116.71(18) . . ?
O2 C2 C3 124.81(19) . . ?
C1 C2 C3 118.47(19) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C7 118.99(19) . . ?
C6 C5 C4 117.64(18) . . ?
C6 C5 C7 123.4(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C5 C7 C8 111.07(19) . . ?
C5 C7 C9 110.19(19) . . ?
C9 C7 C8 107.9(2) . . ?
C10 C7 C5 110.5(2) . . ?
C10 C7 C8 107.0(2) . . ?
C10 C7 C9 110.1(2) . . ?
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 . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C12 121.2(2) . . ?
N1 C11 C31 123.5(3) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C31 114.5(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.3(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.12(19) . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 122.21(17) . . ?
N1 C15 C16 116.02(17) . . ?
C14 C15 C16 121.69(17) . . ?
N4 C16 C15 109.92(15) . . ?
N4 C16 H16A 109.7 . . ?
N4 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.6 . . ?
N4 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 N4 110.26(15) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N2 C18 C17 114.64(17) . . ?
N2 C18 C19 122.2(2) . . ?
C19 C18 C17 123.1(2) . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.1(3) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
N2 C22 C21 120.3(3) . . ?
N2 C22 H22 119.9 . . ?
N2 C22 C30 126.4(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C30 112.7(3) . . ?
N4 C23 H23A 110.1 . . ?
N4 C23 H23B 110.1 . . ?
N4 C23 C24 108.00(16) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
N3 C24 C23 115.48(17) . . ?
N3 C24 C25 122.81(19) . . ?
C25 C24 C23 121.7(2) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
N3 C28 C27 120.6(2) . . ?
N3 C28 H28 119.7 . . ?
N3 C28 C29 119.7(2) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 119.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 115.63(18) . . ?
C33 C32 B1 121.87(17) . . ?
C37 C32 B1 121.74(18) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.5(2) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.1(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 118.8 . . ?
C36 C37 C32 122.4(2) . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C43 115.4(2) . . ?
C39 C38 B1 122.26(19) . . ?
C43 C38 B1 122.2(2) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.9(3) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(3) . . ?
C43 C42 H42 119.5 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.7(3) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C49 115.13(18) . . ?
C45 C44 B1 122.82(18) . . ?
C49 C44 B1 121.54(17) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 123.0(2) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(2) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(2) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(2) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.7 . . ?
C48 C49 C44 122.5(2) . . ?
C48 C49 H49 118.7 . . ?
C51 C50 H50 118.6 . . ?
C55 C50 H50 118.6 . . ?
C55 C50 C51 122.7(2) . . ?
C50 C51 C52 115.38(18) . . ?
C50 C51 B1 124.17(17) . . ?
C52 C51 B1 120.31(17) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 C51 122.6(2) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(2) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.11(19) . . ?
C55 C54 H54 120.4 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.1(2) . . ?
C54 C55 H55 119.9 . . ?
C32 B1 C44 102.34(14) . . ?
C32 B1 C51 111.63(15) . . ?
C38 B1 C32 112.37(16) . . ?
C38 B1 C44 112.86(16) . . ?
C38 B1 C51 105.19(15) . . ?
C44 B1 C51 112.68(16) . . ?

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 2.4(3) . . . . ?
Co1 O1 C1 C6 -178.11(17) . . . . ?
Co1 O2 C2 C1 0.5(2) . . . . ?
Co1 O2 C2 C3 -178.43(18) . . . . ?
Co1 N1 C11 C12 -173.9(2) . . . . ?
Co1 N1 C11 C31 -5.4(6) . . . . ?
Co1 N1 C15 C14 174.42(17) . . . . ?
Co1 N1 C15 C16 -8.7(2) . . . . ?
Co1 N2 C18 C17 24.6(2) . . . . ?
Co1 N2 C18 C19 -157.84(18) . . . . ?
Co1 N2 C22 C21 156.9(2) . . . . ?
Co1 N2 C22 C30 -13.1(5) . . . . ?
Co1 N3 C24 C23 -6.3(2) . . . . ?
Co1 N3 C24 C25 172.85(17) . . . . ?
Co1 N3 C28 C27 -168.83(16) . . . . ?
Co1 N3 C28 C29 17.9(3) . . . . ?
Co1 N4 C16 C15 -30.87(19) . . . . ?
Co1 N4 C17 C18 31.28(18) . . . . ?
Co1 N4 C23 C24 39.13(19) . . . . ?
O1 C1 C2 O2 -2.0(3) . . . . ?
O1 C1 C2 C3 177.0(2) . . . . ?
O1 C1 C6 C5 -179.0(2) . . . . ?
O2 Co1 O1 C1 -1.62(16) . . . . ?
O2 C2 C3 C4 -178.2(2) . . . . ?
N1 Co1 O1 C1 -90.40(17) . . . . ?
N1 C11 C12 C13 0.0(5) . . . . ?
N1 C15 C16 N4 26.7(2) . . . . ?
N2 Co1 O1 C1 -175.66(16) . . . . ?
N2 C18 C19 C20 -3.1(3) . . . . ?
N3 Co1 O1 C1 85.78(17) . . . . ?
N3 C24 C25 C26 -1.8(3) . . . . ?
N4 C17 C18 N2 -38.1(2) . . . . ?
N4 C17 C18 C19 144.3(2) . . . . ?
N4 C23 C24 N3 -21.8(2) . . . . ?
N4 C23 C24 C25 159.03(19) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C3 C4 C5 C7 178.9(2) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C7 C8 178.2(2) . . . . ?
C4 C5 C7 C9 58.6(3) . . . . ?
C4 C5 C7 C10 -63.2(3) . . . . ?
C6 C1 C2 O2 178.50(19) . . . . ?
C6 C1 C2 C3 -2.5(3) . . . . ?
C6 C5 C7 C8 -2.3(3) . . . . ?
C6 C5 C7 C9 -121.8(2) . . . . ?
C6 C5 C7 C10 116.3(3) . . . . ?
C7 C5 C6 C1 -178.4(2) . . . . ?
C11 N1 C15 C14 -1.3(3) . . . . ?
C11 N1 C15 C16 175.6(2) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 N1 0.5(3) . . . . ?
C13 C14 C15 C16 -176.1(2) . . . . ?
C14 C15 C16 N4 -156.44(19) . . . . ?
C15 N1 C11 C12 1.0(4) . . . . ?
C15 N1 C11 C31 169.4(5) . . . . ?
C16 N4 C17 C18 -87.73(19) . . . . ?
C16 N4 C23 C24 157.25(17) . . . . ?
C17 N4 C16 C15 87.98(19) . . . . ?
C17 N4 C23 C24 -77.6(2) . . . . ?
C17 C18 C19 C20 174.3(2) . . . . ?
C18 N2 C22 C21 -1.8(4) . . . . ?
C18 N2 C22 C30 -171.7(3) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 3.9(5) . . . . ?
C20 C21 C22 N2 -2.5(5) . . . . ?
C20 C21 C22 C30 168.8(3) . . . . ?
C22 N2 C18 C17 -173.0(2) . . . . ?
C22 N2 C18 C19 4.6(3) . . . . ?
C23 N4 C16 C15 -148.26(17) . . . . ?
C23 N4 C17 C18 147.37(16) . . . . ?
C23 C24 C25 C26 177.3(2) . . . . ?
C24 N3 C28 C27 5.3(3) . . . . ?
C24 N3 C28 C29 -167.9(2) . . . . ?
C24 C25 C26 C27 2.9(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 N3 -4.2(3) . . . . ?
C26 C27 C28 C29 169.1(2) . . . . ?
C28 N3 C24 C23 178.51(19) . . . . ?
C28 N3 C24 C25 -2.3(3) . . . . ?
C31 C11 C12 C13 -169.4(5) . . . . ?
C32 C33 C34 C35 0.9(3) . . . . ?
C33 C32 C37 C36 1.4(3) . . . . ?
C33 C32 B1 C38 152.08(18) . . . . ?
C33 C32 B1 C44 -86.6(2) . . . . ?
C33 C32 B1 C51 34.2(2) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C37 -0.9(3) . . . . ?
C35 C36 C37 C32 0.0(3) . . . . ?
C37 C32 C33 C34 -1.8(3) . . . . ?
C37 C32 B1 C38 -38.3(2) . . . . ?
C37 C32 B1 C44 83.0(2) . . . . ?
C37 C32 B1 C51 -156.20(18) . . . . ?
C38 C39 C40 C41 0.3(4) . . . . ?
C39 C38 C43 C42 1.6(3) . . . . ?
C39 C38 B1 C32 -32.3(2) . . . . ?
C39 C38 B1 C44 -147.39(18) . . . . ?
C39 C38 B1 C51 89.4(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C41 C42 C43 C38 -0.9(4) . . . . ?
C43 C38 C39 C40 -1.3(3) . . . . ?
C43 C38 B1 C32 151.81(18) . . . . ?
C43 C38 B1 C44 36.7(2) . . . . ?
C43 C38 B1 C51 -86.5(2) . . . . ?
C44 C45 C46 C47 -0.8(4) . . . . ?
C45 C44 C49 C48 -1.1(3) . . . . ?
C45 C44 B1 C32 -94.9(2) . . . . ?
C45 C44 B1 C38 26.1(3) . . . . ?
C45 C44 B1 C51 145.06(19) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C46 C47 C48 C49 1.3(4) . . . . ?
C47 C48 C49 C44 -0.4(4) . . . . ?
C49 C44 C45 C46 1.7(3) . . . . ?
C49 C44 B1 C32 76.5(2) . . . . ?
C49 C44 B1 C38 -162.52(18) . . . . ?
C49 C44 B1 C51 -43.5(2) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C50 C51 B1 C32 -136.19(19) . . . . ?
C50 C51 B1 C38 101.7(2) . . . . ?
C50 C51 B1 C44 -21.7(3) . . . . ?
C51 C50 C55 C54 0.1(3) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C51 B1 C32 48.4(2) . . . . ?
C52 C51 B1 C38 -73.7(2) . . . . ?
C52 C51 B1 C44 162.91(17) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C53 C54 C55 C50 0.2(3) . . . . ?
C55 C50 C51 C52 -0.4(3) . . . . ?
C55 C50 C51 B1 -176.05(19) . . . . ?
B1 C32 C33 C34 168.42(19) . . . . ?
B1 C32 C37 C36 -168.88(19) . . . . ?
B1 C38 C39 C40 -177.5(2) . . . . ?
B1 C38 C43 C42 177.8(2) . . . . ?
B1 C44 C45 C46 173.6(2) . . . . ?
B1 C44 C49 C48 -173.1(2) . . . . ?
B1 C51 C52 C53 176.33(18) . . . . ?

_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_zz1-006-dcm-hex-330-xi
_database_code_depnum_ccdc_archive 'CCDC 2287383'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C50 H46 B Co N4 O2'
_chemical_formula_weight         804.65
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   30.000(6)
_cell_length_b                   9.980(2)
_cell_length_c                   27.840(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8335(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1177
_cell_measurement_temperature    330.0(2)
_cell_measurement_theta_max      19.17
_cell_measurement_theta_min      1.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.4320
_exptl_absorpt_correction_T_min  0.3538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like flakes'
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method 
'grown by solvent diffusion of hexane into dichloromethane'
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            159410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.243
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      330.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                13581
_reflns_number_total             20601
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.394(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         20601
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.008
_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)+(0.0669P)²+0.5077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.606(13)
 0.394(13)
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
3. Restrained distances
 C18B-C26C
 1.5 with sigma of 0.001
4. Others
 Sof(H7B)=Sof(C26C)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H18B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13B(H13A,H13B), C13A(H13C,H13D), C12B(H12A,H12B), C19A(H19C,H19D), C19B(H19A,
 H19B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C17B(H17B), C32B(H32B), C42B(H42B), C31B(H31B), C46A(H46A), C38B(H38B),
 C43B(H43B), C29A(H29A), C24A(H24A), C16B(H16B), C44B(H44B), C21A(H21A),
 C28A(H28A), C15A(H15A), C45B(H45B), C34A(H34A), C38A(H38A), C44A(H44A),
 C49B(H49B), C37B(H37B), C30A(H30A), C36B(H36B), C46B(H46B), C30B(H30B),
 C10A(H10A), C43A(H43A), C36A(H36A), C35B(H35B), C32A(H32A), C17A(H17A),
 C48B(H48B), C47A(H47A), C3B(H3B), C34B(H34B), C9A(H9A), C18B(H18B), C50A(H50A),
  C37A(H37A), C41B(H41B), C15B(H15B), C31A(H31A), C40B(H40B), C16A(H16A),
 C28B(H28B), C23B(H23B), C22A(H22A), C29B(H29B), C49A(H49A), C9B(H9B),
 C10B(H10B), C47B(H47B), C4B(H4B), C6A(H6A), C48A(H48A), C3A(H3A), C6B(H6B),
 C4A(H4A), C8B(H8B), C7B(H7B), C35A(H35A), C40A(H40A), C5A(H5A), C42A(H42A),
 C8A(H8A), C5B(H5B), C21B(H21B), C23A(H23A), C22B(H22B), C41A(H41A)
5.c Idealised Me refined as rotating group:
 C25A(H25D,H25E,H25F), C25B(H25A,H25B,H25C), C26A(H26G,H26H,H26I), C26B(H26A,
 H26B,H26C), C26C(H26D,H26E,H26F)
;
_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
Co1A Co 0.52477(2) 0.46503(6) 0.60725(2) 0.08518(16) Uani 1 1 d . . . . .
Co1B Co 0.72904(2) 0.52410(6) 0.39319(2) 0.08440(15) Uani 1 1 d . . . . .
O1B O 0.73333(10) 0.6729(3) 0.43487(12) 0.1011(9) Uani 1 1 d . . . . .
O2A O 0.52216(11) 0.3148(4) 0.56642(13) 0.1087(10) Uani 1 1 d . . . . .
O1A O 0.56785(12) 0.3738(4) 0.64277(13) 0.1106(10) Uani 1 1 d . . . . .
N4B N 0.77359(10) 0.4297(3) 0.43189(10) 0.0761(7) Uani 1 1 d . . . . .
N3B N 0.68617(11) 0.4301(4) 0.43927(14) 0.0946(10) Uani 1 1 d . . . . .
N2A N 0.52462(10) 0.6226(4) 0.64774(12) 0.0826(9) Uani 1 1 d . . . . .
N1A N 0.47038(14) 0.3928(4) 0.64144(14) 0.0973(10) Uani 1 1 d . . . . .
O2B O 0.68686(13) 0.6210(5) 0.35868(14) 0.1255(12) Uani 1 1 d . . . . .
N3A N 0.56824(11) 0.5589(4) 0.56228(14) 0.0894(9) Uani 1 1 d . . . . .
N4A N 0.48064(10) 0.5594(4) 0.56825(12) 0.0838(8) Uani 1 1 d . . . . .
N2B N 0.72806(11) 0.3629(4) 0.35263(13) 0.0846(9) Uani 1 1 d . . . . .
N1B N 0.78224(15) 0.5942(4) 0.35861(13) 0.0993(10) Uani 1 1 d . . . . .
C33A C 0.30286(13) 1.0057(4) 0.63496(14) 0.0761(9) Uani 1 1 d . . . . .
C17B C 0.7034(2) 0.2195(7) 0.2906(2) 0.1149(16) Uani 1 1 d . . . . .
H17B H 0.685686 0.205572 0.263613 0.138 Uiso 1 1 calc R U . . .
C27B C 0.45506(13) 0.2313(4) 0.38104(17) 0.0827(11) Uani 1 1 d . . . . .
C32B C 0.46281(16) 0.1310(4) 0.34720(19) 0.1010(13) Uani 1 1 d . . . . .
H32B H 0.444411 0.126877 0.320361 0.121 Uiso 1 1 calc R U . . .
C42B C 0.33211(18) 0.3183(8) 0.2453(2) 0.1204(18) Uani 1 1 d . . . . .
H42B H 0.313558 0.309599 0.218704 0.144 Uiso 1 1 calc R U . . .
C31B C 0.4967(2) 0.0367(6) 0.3516(3) 0.128(2) Uani 1 1 d . . . . .
H31B H 0.500593 -0.028075 0.327983 0.154 Uiso 1 1 calc R U . . .
C46A C 0.38645(15) 0.7243(5) 0.6826(2) 0.0999(13) Uani 1 1 d . . . . .
H46A H 0.382213 0.655851 0.660421 0.120 Uiso 1 1 calc R U . . .
C20A C 0.49940(12) 0.7243(4) 0.63180(15) 0.0791(10) Uani 1 1 d . . . . .
C38B C 0.49153(16) 0.4727(4) 0.33351(18) 0.0959(12) Uani 1 1 d . . . . .
H38B H 0.493328 0.395549 0.314846 0.115 Uiso 1 1 calc R U . . .
C43B C 0.35530(19) 0.4337(7) 0.25311(18) 0.1131(16) Uani 1 1 d . . . . .
H43B H 0.351907 0.505275 0.232035 0.136 Uiso 1 1 calc R U . . .
C27A C 0.36865(13) 0.8922(4) 0.58161(13) 0.0783(9) Uani 1 1 d . . . . .
C2B C 0.68173(17) 0.7427(6) 0.3774(2) 0.1118(18) Uani 1 1 d . . . . .
C29A C 0.42851(16) 1.0209(5) 0.5435(2) 0.1025(14) Uani 1 1 d . . . . .
H29A H 0.448115 1.092966 0.544688 0.123 Uiso 1 1 calc R U . . .
C13B C 0.78092(13) 0.2935(5) 0.41241(16) 0.0887(10) Uani 1 1 d . . . . .
H13A H 0.774017 0.228232 0.437122 0.106 Uiso 1 1 calc R U . . .
H13B H 0.812151 0.283509 0.404140 0.106 Uiso 1 1 calc R U . . .
C24A C 0.54864(15) 0.6399(5) 0.68779(16) 0.0985(13) Uani 1 1 d . . . . .
H24A H 0.565911 0.569100 0.699029 0.118 Uiso 1 1 calc R U . . .
C16B C 0.72845(19) 0.1181(6) 0.3078(2) 0.1149(16) Uani 1 1 d . . . . .
H16B H 0.728306 0.034818 0.292793 0.138 Uiso 1 1 calc R U . . .
C44B C 0.38373(16) 0.4460(5) 0.29179(16) 0.0955(12) Uani 1 1 d . . . . .
H44B H 0.399548 0.525415 0.295684 0.115 Uiso 1 1 calc R U . . .
C21A C 0.49827(16) 0.8444(5) 0.65499(18) 0.0974(12) Uani 1 1 d . . . . .
H21A H 0.480741 0.913818 0.643197 0.117 Uiso 1 1 calc R U . . .
C28A C 0.39963(13) 0.9973(4) 0.58122(17) 0.0846(10) Uani 1 1 d . . . . .
H28A H 0.400808 1.054097 0.607685 0.101 Uiso 1 1 calc R U . . .
C33B C 0.45648(13) 0.4840(4) 0.36586(14) 0.0766(9) Uani 1 1 d . . . . .
C45A C 0.36594(13) 0.8462(4) 0.67506(13) 0.0778(9) Uani 1 1 d . . . . .
C15A C 0.5683(2) 0.6706(6) 0.4864(2) 0.1236(17) Uani 1 1 d . . . . .
H15A H 0.552616 0.697985 0.459290 0.148 Uiso 1 1 calc R U . . .
C45B C 0.35787(14) 0.4912(4) 0.41789(16) 0.0859(10) Uani 1 1 d . . . . .
H45B H 0.356992 0.545606 0.390791 0.103 Uiso 1 1 calc R U . . .
C39B C 0.38962(13) 0.3430(4) 0.32545(14) 0.0805(9) Uani 1 1 d . . . . .
C34A C 0.27105(18) 1.0052(5) 0.6716(2) 0.1087(16) Uani 1 1 d . . . . .
H34A H 0.270630 0.933260 0.692842 0.130 Uiso 1 1 calc R U . . .
C38A C 0.30231(13) 1.1193(4) 0.60695(17) 0.0887(10) Uani 1 1 d . . . . .
H38A H 0.322951 1.125741 0.582132 0.106 Uiso 1 1 calc R U . . .
C44A C 0.27161(16) 0.7496(5) 0.5779(3) 0.1106(17) Uani 1 1 d . . . . .
H44A H 0.277448 0.810292 0.553341 0.133 Uiso 1 1 calc R U . . .
C49B C 0.38592(14) 0.3044(4) 0.46022(13) 0.0840(10) Uani 1 1 d . . . . .
H49B H 0.404727 0.230734 0.462852 0.101 Uiso 1 1 calc R U . . .
C37B C 0.52379(16) 0.5697(5) 0.3276(2) 0.1046(14) Uani 1 1 d . . . . .
H37B H 0.546844 0.556437 0.305776 0.126 Uiso 1 1 calc R U . . .
C1B C 0.70700(15) 0.7732(6) 0.4182(2) 0.1031(14) Uani 1 1 d . . . . .
C20B C 0.70766(15) 0.3887(5) 0.47866(16) 0.0947(12) Uani 1 1 d . . . . .
C30A C 0.37053(14) 0.8093(5) 0.54152(14) 0.0880(10) Uani 1 1 d . . . . .
H30A H 0.351501 0.735855 0.540124 0.106 Uiso 1 1 calc R U . . .
C14A C 0.54734(14) 0.6016(5) 0.52229(16) 0.0934(12) Uani 1 1 d . . . . .
C36B C 0.52188(15) 0.6837(5) 0.3535(2) 0.1047(14) Uani 1 1 d . . . . .
H36B H 0.543670 0.749234 0.349848 0.126 Uiso 1 1 calc R U . . .
C50B C 0.38789(12) 0.3845(4) 0.41865(13) 0.0757(8) Uani 1 1 d . . . . .
C13A C 0.49952(15) 0.5651(6) 0.51900(14) 0.0971(12) Uani 1 1 d . . . . .
H13C H 0.496352 0.478644 0.503439 0.117 Uiso 1 1 calc R U . . .
H13D H 0.483643 0.631245 0.500061 0.117 Uiso 1 1 calc R U . . .
C11B C 0.81988(15) 0.5751(4) 0.38426(18) 0.0952(12) Uani 1 1 d . . . . .
C12B C 0.81474(14) 0.5120(5) 0.4313(2) 0.0985(12) Uani 1 1 d . . . . .
H12A H 0.813010 0.580377 0.456007 0.118 Uiso 1 1 calc R U . . .
H12B H 0.840378 0.455831 0.438016 0.118 Uiso 1 1 calc R U . . .
C11A C 0.43290(15) 0.4184(5) 0.61627(19) 0.0986(12) Uani 1 1 d . . . . .
C46B C 0.32898(15) 0.5202(5) 0.4560(2) 0.0992(13) Uani 1 1 d . . . . .
H46B H 0.310076 0.593866 0.454215 0.119 Uiso 1 1 calc R U . . .
C14B C 0.75323(12) 0.2646(4) 0.36901(15) 0.0768(9) Uani 1 1 d . . . . .
C30B C 0.52376(18) 0.0394(6) 0.3901(4) 0.140(3) Uani 1 1 d . . . . .
H30B H 0.546610 -0.023136 0.392694 0.168 Uiso 1 1 calc R U . . .
C19A C 0.47344(14) 0.6968(5) 0.58694(16) 0.0950(12) Uani 1 1 d . . . . .
H19C H 0.441951 0.709222 0.593488 0.114 Uiso 1 1 calc R U . . .
H19D H 0.482019 0.761016 0.562479 0.114 Uiso 1 1 calc R U . . .
C10A C 0.3913(2) 0.3847(6) 0.6319(2) 0.1241(18) Uani 1 1 d . . . . .
H10A H 0.366304 0.404815 0.613510 0.149 Uiso 1 1 calc R U . . .
C43A C 0.2372(2) 0.6592(7) 0.5719(3) 0.145(3) Uani 1 1 d . . . . .
H43A H 0.220719 0.659761 0.543573 0.174 Uiso 1 1 calc R U . . .
C36A C 0.24138(17) 1.2152(5) 0.6491(2) 0.1092(14) Uani 1 1 d . . . . .
H36A H 0.220787 1.283777 0.653409 0.131 Uiso 1 1 calc R U . . .
C35B C 0.48766(17) 0.7021(5) 0.38511(19) 0.1055(13) Uani 1 1 d . . . . .
H35B H 0.485739 0.781310 0.402553 0.127 Uiso 1 1 calc R U . . .
C32A C 0.42823(18) 0.9374(6) 0.50413(19) 0.1122(17) Uani 1 1 d . . . . .
H32A H 0.447312 0.953386 0.478433 0.135 Uiso 1 1 calc R U . . .
C17A C 0.63389(18) 0.6592(6) 0.5302(3) 0.1230(18) Uani 1 1 d . . . . .
H17A H 0.664107 0.677914 0.533538 0.148 Uiso 1 1 calc R U . . .
C7A C 0.4662(2) 0.3296(5) 0.6853(2) 0.1198(17) Uani 1 1 d . . . . .
C48B C 0.35645(18) 0.3330(6) 0.49752(16) 0.1032(14) Uani 1 1 d . . . . .
H48B H 0.355776 0.277454 0.524325 0.124 Uiso 1 1 calc R U . . .
C47A C 0.41362(18) 0.7005(7) 0.7230(2) 0.1206(18) Uani 1 1 d . . . . .
H47A H 0.426301 0.616321 0.727420 0.145 Uiso 1 1 calc R U . . .
C3B C 0.65185(19) 0.8385(8) 0.3591(3) 0.142(2) Uani 1 1 d . . . . .
H3B H 0.634613 0.818838 0.332210 0.170 Uiso 1 1 calc R U . . .
C2A C 0.54888(16) 0.2194(5) 0.5833(2) 0.1030(14) Uani 1 1 d . . . . .
C34B C 0.45555(13) 0.6025(4) 0.39138(17) 0.0875(10) Uani 1 1 d . . . . .
H34B H 0.432771 0.616459 0.413485 0.105 Uiso 1 1 calc R U . . .
C9A C 0.3869(3) 0.3212(7) 0.6749(3) 0.150(3) Uani 1 1 d . . . . .
H9A H 0.358893 0.296609 0.686196 0.180 Uiso 1 1 calc R U . . .
C18B C 0.70353(18) 0.3428(6) 0.31232(19) 0.1096(15) Uani 1 1 d D . . . .
H18B H 0.686837 0.412633 0.299429 0.132 Uiso 0.650(14) 1 calc R U P A 1
C24B C 0.64217(16) 0.4002(6) 0.4350(2) 0.1182(17) Uani 1 1 d . . . . .
C50A C 0.37567(17) 0.9436(5) 0.70863(17) 0.0982(12) Uani 1 1 d . . . . .
H50A H 0.363132 1.028165 0.704861 0.118 Uiso 1 1 calc R U . . .
C18A C 0.61246(15) 0.5912(5) 0.5665(2) 0.1066(14) Uani 1 1 d . . . . .
C19B C 0.75508(14) 0.4254(5) 0.48132(14) 0.0894(10) Uani 1 1 d . . . . .
H19A H 0.771166 0.360003 0.500394 0.107 Uiso 1 1 calc R U . . .
H19B H 0.758290 0.512371 0.496483 0.107 Uiso 1 1 calc R U . . .
C37A C 0.27304(14) 1.2242(5) 0.6135(2) 0.1029(13) Uani 1 1 d . . . . .
H37A H 0.274654 1.299924 0.594062 0.124 Uiso 1 1 calc R U . . .
C41B C 0.33680(17) 0.2145(7) 0.2778(2) 0.1137(16) Uani 1 1 d . . . . .
H41B H 0.320962 0.135276 0.273556 0.136 Uiso 1 1 calc R U . . .
C15B C 0.75445(17) 0.1403(5) 0.34813(18) 0.0997(12) Uani 1 1 d . . . . .
H15B H 0.772254 0.072556 0.360723 0.120 Uiso 1 1 calc R U . . .
C31A C 0.39974(17) 0.8314(6) 0.50322(16) 0.1037(14) Uani 1 1 d . . . . .
H31A H 0.399696 0.773499 0.477047 0.124 Uiso 1 1 calc R U . . .
C40B C 0.36469(15) 0.2284(5) 0.31619(17) 0.0943(12) Uani 1 1 d . . . . .
H40B H 0.367194 0.156954 0.337446 0.113 Uiso 1 1 calc R U . . .
C16A C 0.6131(2) 0.6990(8) 0.4909(3) 0.146(2) Uani 1 1 d . . . . .
H16A H 0.628332 0.744885 0.466828 0.175 Uiso 1 1 calc R U . . .
C28B C 0.48373(16) 0.2279(5) 0.4210(3) 0.1102(16) Uani 1 1 d . . . . .
H28B H 0.479714 0.290694 0.445307 0.132 Uiso 1 1 calc R U . . .
C23B C 0.62083(18) 0.3306(6) 0.4745(3) 0.127(2) Uani 1 1 d . . . . .
H23B H 0.590394 0.313458 0.473000 0.153 Uiso 1 1 calc R U . . .
C22A C 0.52324(17) 0.8624(6) 0.6961(2) 0.1103(15) Uani 1 1 d . . . . .
H22A H 0.522941 0.943902 0.712287 0.132 Uiso 1 1 calc R U . . .
C29B C 0.51807(18) 0.1338(6) 0.4257(3) 0.131(2) Uani 1 1 d . . . . .
H29B H 0.536707 0.134938 0.452383 0.157 Uiso 1 1 calc R U . . .
C49A C 0.40366(19) 0.9209(6) 0.7483(2) 0.1120(14) Uani 1 1 d . . . . .
H49A H 0.409923 0.990225 0.769529 0.134 Uiso 1 1 calc R U . . .
C12A C 0.43967(15) 0.4780(5) 0.5678(2) 0.1047(14) Uani 1 1 d . . . . .
H12C H 0.442215 0.407491 0.544020 0.126 Uiso 1 1 calc R U . . .
H12D H 0.414341 0.533762 0.559466 0.126 Uiso 1 1 calc R U . . .
C25A C 0.5061(3) 0.2992(10) 0.7149(3) 0.181(4) Uani 1 1 d . . . . .
H25D H 0.528945 0.261299 0.694945 0.272 Uiso 1 1 calc R U . . .
H25E H 0.498258 0.236379 0.739638 0.272 Uiso 1 1 calc R U . . .
H25F H 0.516959 0.380240 0.729384 0.272 Uiso 1 1 calc R U . . .
C9B C 0.8625(3) 0.6825(8) 0.3228(4) 0.165(3) Uani 1 1 d . . . . .
H9B H 0.889436 0.711962 0.310034 0.198 Uiso 1 1 calc R U . . .
C10B C 0.8614(2) 0.6185(5) 0.3680(3) 0.1268(19) Uani 1 1 d . . . . .
H10B H 0.887083 0.606006 0.386156 0.152 Uiso 1 1 calc R U . . .
C47B C 0.32858(17) 0.4407(6) 0.49552(18) 0.1073(15) Uani 1 1 d . . . . .
H47B H 0.309503 0.459508 0.520968 0.129 Uiso 1 1 calc R U . . .
C4B C 0.6483(2) 0.9606(9) 0.3810(4) 0.166(4) Uani 1 1 d . . . . .
H4B H 0.628401 1.023912 0.369008 0.199 Uiso 1 1 calc R U . . .
C39A C 0.29785(13) 0.7541(4) 0.61887(18) 0.0846(11) Uani 1 1 d . . . . .
C1A C 0.57387(16) 0.2506(6) 0.6240(2) 0.1090(17) Uani 1 1 d . . . . .
C6A C 0.60301(19) 0.1580(7) 0.6438(3) 0.135(2) Uani 1 1 d . . . . .
H6A H 0.619702 0.179865 0.670851 0.162 Uiso 1 1 calc R U . . .
C48A C 0.42145(19) 0.7984(8) 0.7554(2) 0.1227(18) Uani 1 1 d . . . . .
H48A H 0.438905 0.781565 0.782363 0.147 Uiso 1 1 calc R U . . .
C3A C 0.5526(2) 0.0919(6) 0.5631(3) 0.136(2) Uani 1 1 d . . . . .
H3A H 0.535509 0.068812 0.536528 0.163 Uiso 1 1 calc R U . . .
C6B C 0.70314(19) 0.8994(6) 0.4387(2) 0.1225(17) Uani 1 1 d . . . . .
H6B H 0.720708 0.921951 0.465022 0.147 Uiso 1 1 calc R U . . .
C4A C 0.5820(3) -0.0004(8) 0.5829(4) 0.154(3) Uani 1 1 d . . . . .
H4A H 0.584826 -0.084684 0.568954 0.185 Uiso 1 1 calc R U . . .
C8B C 0.8251(4) 0.6998(9) 0.2991(4) 0.184(4) Uani 1 1 d . . . . .
H8B H 0.826142 0.744038 0.269678 0.220 Uiso 1 1 calc R U . . .
C7B C 0.7844(3) 0.6554(7) 0.3157(2) 0.143(2) Uani 1 1 d . . . . .
H7B H 0.758812 0.667715 0.297440 0.172 Uiso 0.350(14) 1 calc R U P A 2
C35A C 0.2405(2) 1.1057(5) 0.6777(2) 0.125(2) Uani 1 1 d . . . . .
H35A H 0.218970 1.098576 0.701680 0.150 Uiso 1 1 calc R U . . .
C40A C 0.28560(19) 0.6622(5) 0.6533(2) 0.1119(15) Uani 1 1 d . . . . .
H40A H 0.301786 0.658572 0.681794 0.134 Uiso 1 1 calc R U . . .
C5A C 0.6071(3) 0.0312(8) 0.6227(4) 0.163(3) Uani 1 1 d . . . . .
H5A H 0.626660 -0.031501 0.635638 0.196 Uiso 1 1 calc R U . . .
C42A C 0.2272(2) 0.5698(8) 0.6068(5) 0.159(3) Uani 1 1 d . . . . .
H42A H 0.204790 0.506448 0.602517 0.190 Uiso 1 1 calc R U . . .
C8A C 0.4243(3) 0.2942(6) 0.7010(3) 0.147(3) Uani 1 1 d . . . . .
H8A H 0.421448 0.250554 0.730400 0.176 Uiso 1 1 calc R U . . .
B2 B 0.42168(15) 0.3581(4) 0.37308(15) 0.0777(10) Uani 1 1 d . . . . .
C25B C 0.61681(19) 0.4326(8) 0.3928(3) 0.161(3) Uani 1 1 d . . . . .
H25A H 0.623754 0.522170 0.382708 0.241 Uiso 1 1 calc R U . . .
H25B H 0.585571 0.426252 0.399902 0.241 Uiso 1 1 calc R U . . .
H25C H 0.624161 0.370908 0.367529 0.241 Uiso 1 1 calc R U . . .
C26A C 0.63786(18) 0.5543(8) 0.6107(3) 0.142(2) Uani 1 1 d . . . . .
H26G H 0.627490 0.607137 0.637272 0.213 Uiso 1 1 calc R U . . .
H26H H 0.669029 0.570965 0.605664 0.213 Uiso 1 1 calc R U . . .
H26I H 0.633403 0.461000 0.617629 0.213 Uiso 1 1 calc R U . . .
C5B C 0.6739(3) 0.9906(7) 0.4206(4) 0.147(3) Uani 1 1 d . . . . .
H5B H 0.671119 1.074075 0.435184 0.176 Uiso 1 1 calc R U . . .
C21B C 0.6879(2) 0.3186(6) 0.5160(2) 0.1249(18) Uani 1 1 d . . . . .
H21B H 0.704497 0.291476 0.542540 0.150 Uiso 1 1 calc R U . . .
C23A C 0.54871(17) 0.7567(5) 0.7125(2) 0.1066(15) Uani 1 1 d . . . . .
H23A H 0.565700 0.765698 0.740285 0.128 Uiso 1 1 calc R U . . .
C22B C 0.6436(2) 0.2905(8) 0.5128(3) 0.147(2) Uani 1 1 d . . . . .
H22B H 0.629405 0.243655 0.537323 0.177 Uiso 1 1 calc R U . . .
B1 B 0.33438(15) 0.8725(4) 0.62742(15) 0.0749(9) Uani 1 1 d . . . . .
C41A C 0.2503(3) 0.5752(7) 0.6473(4) 0.159(3) Uani 1 1 d . . . . .
H41A H 0.242402 0.518742 0.672507 0.190 Uiso 1 1 calc R U . . .
C26B C 0.7448(5) 0.6569(16) 0.2806(3) 0.183(6) Uani 0.650(14) 1 d . . P A 1
H26A H 0.729775 0.571983 0.281666 0.274 Uiso 0.650(14) 1 calc R U P A 1
H26B H 0.755433 0.673008 0.248577 0.274 Uiso 0.650(14) 1 calc R U P A 1
H26C H 0.724380 0.726658 0.289580 0.274 Uiso 0.650(14) 1 calc R U P A 1
C26C C 0.6846(9) 0.4590(12) 0.2848(7) 0.180(12) Uani 0.350(14) 1 d D . P A 2
H26D H 0.655699 0.480903 0.297201 0.270 Uiso 0.350(14) 1 calc R U P A 2
H26E H 0.682142 0.435353 0.251459 0.270 Uiso 0.350(14) 1 calc R U P A 2
H26F H 0.704019 0.534996 0.288054 0.270 Uiso 0.350(14) 1 calc R U 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
Co1A O2A 1.884(3) . ?
Co1A O1A 1.865(3) . ?
Co1A N2A 1.935(4) . ?
Co1A N1A 2.022(4) . ?
Co1A N3A 2.036(4) . ?
Co1A N4A 1.954(3) . ?
Co1B O1B 1.889(3) . ?
Co1B N4B 1.959(3) . ?
Co1B N3B 2.044(4) . ?
Co1B O2B 1.860(3) . ?
Co1B N2B 1.966(4) . ?
Co1B N1B 1.991(4) . ?
O1B C1B 1.357(6) . ?
O2A C2A 1.330(6) . ?
O1A C1A 1.348(6) . ?
N4B C13B 1.479(6) . ?
N4B C12B 1.483(5) . ?
N4B C19B 1.484(5) . ?
N3B C20B 1.338(6) . ?
N3B C24B 1.359(6) . ?
N2A C20A 1.342(5) . ?
N2A C24A 1.339(5) . ?
N1A C11A 1.349(6) . ?
N1A C7A 1.380(7) . ?
O2B C2B 1.330(7) . ?
N3A C14A 1.347(6) . ?
N3A C18A 1.370(6) . ?
N4A C13A 1.485(5) . ?
N4A C19A 1.483(6) . ?
N4A C12A 1.473(5) . ?
N2B C14B 1.319(5) . ?
N2B C18B 1.357(6) . ?
N1B C11B 1.350(6) . ?
N1B C7B 1.343(7) . ?
C33A C34A 1.397(6) . ?
C33A C38A 1.376(5) . ?
C33A B1 1.645(6) . ?
C17B H17B 0.9300 . ?
C17B C16B 1.349(8) . ?
C17B C18B 1.371(8) . ?
C27B C32B 1.395(6) . ?
C27B C28B 1.407(7) . ?
C27B B2 1.629(6) . ?
C32B H32B 0.9300 . ?
C32B C31B 1.390(7) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.363(9) . ?
C42B C41B 1.384(9) . ?
C31B H31B 0.9300 . ?
C31B C30B 1.345(11) . ?
C46A H46A 0.9300 . ?
C46A C45A 1.380(6) . ?
C46A C47A 1.409(7) . ?
C20A C21A 1.361(6) . ?
C20A C19A 1.497(6) . ?
C38B H38B 0.9300 . ?
C38B C33B 1.389(6) . ?
C38B C37B 1.379(7) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.379(7) . ?
C27A C28A 1.402(6) . ?
C27A C30A 1.391(6) . ?
C27A B1 1.650(5) . ?
C2B C1B 1.401(8) . ?
C2B C3B 1.406(8) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.382(6) . ?
C29A C32A 1.376(8) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B C14B 1.494(6) . ?
C24A H24A 0.9300 . ?
C24A C23A 1.355(7) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.385(7) . ?
C44B H44B 0.9300 . ?
C44B C39B 1.402(6) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.379(7) . ?
C28A H28A 0.9300 . ?
C33B C34B 1.380(6) . ?
C33B B2 1.646(6) . ?
C45A C50A 1.379(6) . ?
C45A B1 1.651(6) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.368(7) . ?
C15A C16A 1.379(9) . ?
C45B H45B 0.9300 . ?
C45B C50B 1.394(6) . ?
C45B C46B 1.400(6) . ?
C39B C40B 1.390(6) . ?
C39B B2 1.645(6) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.370(7) . ?
C38A H38A 0.9300 . ?
C38A C37A 1.378(6) . ?
C44A H44A 0.9300 . ?
C44A C43A 1.382(9) . ?
C44A C39A 1.386(8) . ?
C49B H49B 0.9300 . ?
C49B C50B 1.408(5) . ?
C49B C48B 1.393(6) . ?
C37B H37B 0.9300 . ?
C37B C36B 1.349(8) . ?
C1B C6B 1.387(8) . ?
C20B C19B 1.471(6) . ?
C20B C21B 1.386(7) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.398(6) . ?
C14A C13A 1.483(6) . ?
C36B H36B 0.9300 . ?
C36B C35B 1.364(7) . ?
C50B B2 1.645(5) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C11B C12B 1.462(7) . ?
C11B C10B 1.393(7) . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C11A C10A 1.365(7) . ?
C11A C12A 1.488(7) . ?
C46B H46B 0.9300 . ?
C46B C47B 1.356(8) . ?
C14B C15B 1.371(6) . ?
C30B H30B 0.9300 . ?
C30B C29B 1.378(11) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.359(10) . ?
C43A H43A 0.9300 . ?
C43A C42A 1.354(12) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.376(7) . ?
C36A C35A 1.354(8) . ?
C35B H35B 0.9300 . ?
C35B C34B 1.395(6) . ?
C32A H32A 0.9300 . ?
C32A C31A 1.361(8) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.377(8) . ?
C17A C16A 1.322(10) . ?
C7A C25A 1.485(10) . ?
C7A C8A 1.377(9) . ?
C48B H48B 0.9300 . ?
C48B C47B 1.363(8) . ?
C47A H47A 0.9300 . ?
C47A C48A 1.351(9) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.367(12) . ?
C2A C1A 1.395(8) . ?
C2A C3A 1.396(8) . ?
C34B H34B 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.366(11) . ?
C18B H18B 0.9300 . ?
C18B C26C 1.5009(15) . ?
C24B C23B 1.451(9) . ?
C24B C25B 1.437(10) . ?
C50A H50A 0.9300 . ?
C50A C49A 1.405(7) . ?
C18A C26A 1.494(9) . ?
C19B H19A 0.9700 . ?
C19B H19B 0.9700 . ?
C37A H37A 0.9300 . ?
C41B H41B 0.9300 . ?
C41B C40B 1.364(7) . ?
C15B H15B 0.9300 . ?
C31A H31A 0.9300 . ?
C40B H40B 0.9300 . ?
C16A H16A 0.9300 . ?
C28B H28B 0.9300 . ?
C28B C29B 1.400(8) . ?
C23B H23B 0.9300 . ?
C23B C22B 1.329(10) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.381(7) . ?
C29B H29B 0.9300 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.349(8) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.412(11) . ?
C9B C8B 1.314(13) . ?
C10B H10B 0.9300 . ?
C47B H47B 0.9300 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.378(12) . ?
C39A C40A 1.378(7) . ?
C39A B1 1.629(6) . ?
C1A C6A 1.387(8) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.400(11) . ?
C48A H48A 0.9300 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.388(11) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.361(10) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.378(13) . ?
C8B H8B 0.9300 . ?
C8B C7B 1.379(11) . ?
C7B H7B 0.9300 . ?
C7B C26B 1.541(14) . ?
C35A H35A 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C41A 1.380(9) . ?
C5A H5A 0.9300 . ?
C42A H42A 0.9300 . ?
C42A C41A 1.324(13) . ?
C8A H8A 0.9300 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C26A H26G 0.9600 . ?
C26A H26H 0.9600 . ?
C26A H26I 0.9600 . ?
C5B H5B 0.9300 . ?
C21B H21B 0.9300 . ?
C21B C22B 1.361(9) . ?
C23A H23A 0.9300 . ?
C22B H22B 0.9300 . ?
C41A H41A 0.9300 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C26C H26D 0.9600 . ?
C26C H26E 0.9600 . ?
C26C H26F 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
O2A Co1A N2A 177.05(15) . . ?
O2A Co1A N1A 88.10(15) . . ?
O2A Co1A N3A 91.25(15) . . ?
O2A Co1A N4A 91.15(15) . . ?
O1A Co1A O2A 87.72(16) . . ?
O1A Co1A N2A 95.13(15) . . ?
O1A Co1A N1A 97.81(18) . . ?
O1A Co1A N3A 96.13(16) . . ?
O1A Co1A N4A 178.25(15) . . ?
N2A Co1A N1A 90.77(14) . . ?
N2A Co1A N3A 89.19(15) . . ?
N2A Co1A N4A 86.02(14) . . ?
N1A Co1A N3A 166.01(16) . . ?
N4A Co1A N1A 83.49(16) . . ?
N4A Co1A N3A 82.56(15) . . ?
O1B Co1B N4B 89.65(13) . . ?
O1B Co1B N3B 91.04(15) . . ?
O1B Co1B N2B 175.76(15) . . ?
O1B Co1B N1B 88.06(16) . . ?
N4B Co1B N3B 82.14(15) . . ?
N4B Co1B N2B 86.12(14) . . ?
N4B Co1B N1B 83.57(14) . . ?
O2B Co1B O1B 87.42(16) . . ?
O2B Co1B N4B 177.06(17) . . ?
O2B Co1B N3B 97.75(18) . . ?
O2B Co1B N2B 96.81(17) . . ?
O2B Co1B N1B 96.48(19) . . ?
N2B Co1B N3B 88.60(15) . . ?
N2B Co1B N1B 91.25(16) . . ?
N1B Co1B N3B 165.69(16) . . ?
C1B O1B Co1B 109.3(3) . . ?
C2A O2A Co1A 109.4(3) . . ?
C1A O1A Co1A 109.4(3) . . ?
C13B N4B Co1B 110.0(2) . . ?
C13B N4B C12B 112.4(3) . . ?
C13B N4B C19B 111.7(3) . . ?
C12B N4B Co1B 107.2(3) . . ?
C12B N4B C19B 109.7(3) . . ?
C19B N4B Co1B 105.6(2) . . ?
C20B N3B Co1B 110.7(3) . . ?
C20B N3B C24B 118.2(5) . . ?
C24B N3B Co1B 131.1(4) . . ?
C20A N2A Co1A 115.1(3) . . ?
C24A N2A Co1A 126.1(3) . . ?
C24A N2A C20A 118.8(4) . . ?
C11A N1A Co1A 111.1(3) . . ?
C11A N1A C7A 118.1(5) . . ?
C7A N1A Co1A 130.7(4) . . ?
C2B O2B Co1B 110.6(3) . . ?
C14A N3A Co1A 110.9(3) . . ?
C14A N3A C18A 116.6(4) . . ?
C18A N3A Co1A 132.5(4) . . ?
C13A N4A Co1A 105.9(3) . . ?
C19A N4A Co1A 110.5(2) . . ?
C19A N4A C13A 110.1(4) . . ?
C12A N4A Co1A 107.7(3) . . ?
C12A N4A C13A 109.4(4) . . ?
C12A N4A C19A 113.0(4) . . ?
C14B N2B Co1B 113.7(3) . . ?
C14B N2B C18B 119.1(4) . . ?
C18B N2B Co1B 127.2(3) . . ?
C11B N1B Co1B 111.4(3) . . ?
C7B N1B Co1B 129.0(5) . . ?
C7B N1B C11B 119.6(5) . . ?
C34A C33A B1 118.9(3) . . ?
C38A C33A C34A 114.1(4) . . ?
C38A C33A B1 126.9(3) . . ?
C16B C17B H17B 119.5 . . ?
C16B C17B C18B 121.0(5) . . ?
C18B C17B H17B 119.5 . . ?
C32B C27B C28B 114.5(4) . . ?
C32B C27B B2 124.7(4) . . ?
C28B C27B B2 120.2(4) . . ?
C27B C32B H32B 118.4 . . ?
C31B C32B C27B 123.3(6) . . ?
C31B C32B H32B 118.4 . . ?
C43B C42B H42B 120.8 . . ?
C43B C42B C41B 118.4(5) . . ?
C41B C42B H42B 120.8 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B C32B 119.9(6) . . ?
C30B C31B H31B 120.0 . . ?
C45A C46A H46A 119.0 . . ?
C45A C46A C47A 121.9(5) . . ?
C47A C46A H46A 119.0 . . ?
N2A C20A C21A 121.5(4) . . ?
N2A C20A C19A 115.5(4) . . ?
C21A C20A C19A 123.0(4) . . ?
C33B C38B H38B 118.3 . . ?
C37B C38B H38B 118.3 . . ?
C37B C38B C33B 123.5(5) . . ?
C42B C43B H43B 119.5 . . ?
C42B C43B C44B 121.1(6) . . ?
C44B C43B H43B 119.5 . . ?
C28A C27A B1 120.6(3) . . ?
C30A C27A C28A 114.3(4) . . ?
C30A C27A B1 125.1(4) . . ?
O2B C2B C1B 117.0(5) . . ?
O2B C2B C3B 123.6(6) . . ?
C1B C2B C3B 119.4(6) . . ?
C28A C29A H29A 120.0 . . ?
C32A C29A H29A 120.0 . . ?
C32A C29A C28A 119.9(5) . . ?
N4B C13B H13A 109.0 . . ?
N4B C13B H13B 109.0 . . ?
N4B C13B C14B 113.0(3) . . ?
H13A C13B H13B 107.8 . . ?
C14B C13B H13A 109.0 . . ?
C14B C13B H13B 109.0 . . ?
N2A C24A H24A 118.8 . . ?
N2A C24A C23A 122.3(5) . . ?
C23A C24A H24A 118.8 . . ?
C17B C16B H16B 120.6 . . ?
C17B C16B C15B 118.8(5) . . ?
C15B C16B H16B 120.6 . . ?
C43B C44B H44B 118.8 . . ?
C43B C44B C39B 122.3(5) . . ?
C39B C44B H44B 118.8 . . ?
C20A C21A H21A 120.2 . . ?
C20A C21A C22A 119.7(5) . . ?
C22A C21A H21A 120.2 . . ?
C27A C28A H28A 118.4 . . ?
C29A C28A C27A 123.3(5) . . ?
C29A C28A H28A 118.4 . . ?
C38B C33B B2 119.8(4) . . ?
C34B C33B C38B 114.8(4) . . ?
C34B C33B B2 125.3(3) . . ?
C46A C45A B1 121.2(4) . . ?
C50A C45A C46A 115.0(4) . . ?
C50A C45A B1 123.6(4) . . ?
C14A C15A H15A 120.5 . . ?
C14A C15A C16A 119.1(6) . . ?
C16A C15A H15A 120.5 . . ?
C50B C45B H45B 118.5 . . ?
C50B C45B C46B 123.1(4) . . ?
C46B C45B H45B 118.5 . . ?
C44B C39B B2 123.0(4) . . ?
C40B C39B C44B 114.3(4) . . ?
C40B C39B B2 122.6(4) . . ?
C33A C34A H34A 118.5 . . ?
C35A C34A C33A 123.1(5) . . ?
C35A C34A H34A 118.5 . . ?
C33A C38A H38A 118.0 . . ?
C33A C38A C37A 124.0(4) . . ?
C37A C38A H38A 118.0 . . ?
C43A C44A H44A 118.5 . . ?
C43A C44A C39A 123.0(7) . . ?
C39A C44A H44A 118.5 . . ?
C50B C49B H49B 119.2 . . ?
C48B C49B H49B 119.2 . . ?
C48B C49B C50B 121.5(4) . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B C38B 119.9(5) . . ?
C36B C37B H37B 120.0 . . ?
O1B C1B C2B 115.6(5) . . ?
O1B C1B C6B 125.3(6) . . ?
C6B C1B C2B 119.1(5) . . ?
N3B C20B C19B 115.5(4) . . ?
N3B C20B C21B 124.4(5) . . ?
C21B C20B C19B 120.1(5) . . ?
C27A C30A H30A 118.5 . . ?
C27A C30A C31A 123.0(5) . . ?
C31A C30A H30A 118.5 . . ?
N3A C14A C15A 123.3(4) . . ?
N3A C14A C13A 115.0(4) . . ?
C15A C14A C13A 121.6(5) . . ?
C37B C36B H36B 120.3 . . ?
C37B C36B C35B 119.3(4) . . ?
C35B C36B H36B 120.3 . . ?
C45B C50B C49B 114.8(4) . . ?
C45B C50B B2 120.6(3) . . ?
C49B C50B B2 124.7(4) . . ?
N4A C13A H13C 109.9 . . ?
N4A C13A H13D 109.9 . . ?
C14A C13A N4A 108.8(3) . . ?
C14A C13A H13C 109.9 . . ?
C14A C13A H13D 109.9 . . ?
H13C C13A H13D 108.3 . . ?
N1B C11B C12B 116.5(4) . . ?
N1B C11B C10B 122.1(5) . . ?
C10B C11B C12B 121.2(5) . . ?
N4B C12B H12A 109.7 . . ?
N4B C12B H12B 109.7 . . ?
C11B C12B N4B 109.7(4) . . ?
C11B C12B H12A 109.7 . . ?
C11B C12B H12B 109.7 . . ?
H12A C12B H12B 108.2 . . ?
N1A C11A C10A 123.4(5) . . ?
N1A C11A C12A 115.6(4) . . ?
C10A C11A C12A 120.9(5) . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B C45B 119.9(5) . . ?
C47B C46B H46B 120.0 . . ?
N2B C14B C13B 117.0(4) . . ?
N2B C14B C15B 122.8(4) . . ?
C15B C14B C13B 120.2(4) . . ?
C31B C30B H30B 119.6 . . ?
C31B C30B C29B 120.8(5) . . ?
C29B C30B H30B 119.6 . . ?
N4A C19A C20A 112.7(3) . . ?
N4A C19A H19C 109.0 . . ?
N4A C19A H19D 109.0 . . ?
C20A C19A H19C 109.0 . . ?
C20A C19A H19D 109.0 . . ?
H19C C19A H19D 107.8 . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A C11A 119.0(7) . . ?
C9A C10A H10A 120.5 . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A C44A 120.6(7) . . ?
C42A C43A H43A 119.7 . . ?
C37A C36A H36A 120.3 . . ?
C35A C36A H36A 120.3 . . ?
C35A C36A C37A 119.5(4) . . ?
C36B C35B H35B 119.8 . . ?
C36B C35B C34B 120.3(4) . . ?
C34B C35B H35B 119.8 . . ?
C29A C32A H32A 120.4 . . ?
C31A C32A C29A 119.3(4) . . ?
C31A C32A H32A 120.4 . . ?
C18A C17A H17A 118.8 . . ?
C16A C17A H17A 118.8 . . ?
C16A C17A C18A 122.5(5) . . ?
N1A C7A C25A 120.8(6) . . ?
C8A C7A N1A 118.8(6) . . ?
C8A C7A C25A 120.4(6) . . ?
C49B C48B H48B 119.3 . . ?
C47B C48B C49B 121.3(5) . . ?
C47B C48B H48B 119.3 . . ?
C46A C47A H47A 119.6 . . ?
C48A C47A C46A 120.8(6) . . ?
C48A C47A H47A 119.6 . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B C2B 119.7(8) . . ?
C4B C3B H3B 120.2 . . ?
O2A C2A C1A 116.8(5) . . ?
O2A C2A C3A 124.0(6) . . ?
C1A C2A C3A 119.2(6) . . ?
C33B C34B C35B 122.1(4) . . ?
C33B C34B H34B 118.9 . . ?
C35B C34B H34B 118.9 . . ?
C10A C9A H9A 120.6 . . ?
C10A C9A C8A 118.8(6) . . ?
C8A C9A H9A 120.6 . . ?
N2B C18B C17B 120.0(5) . . ?
N2B C18B H18B 120.0 . . ?
N2B C18B C26C 120.9(8) . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C26C 117.8(8) . . ?
N3B C24B C23B 117.9(6) . . ?
N3B C24B C25B 122.5(6) . . ?
C25B C24B C23B 119.6(6) . . ?
C45A C50A H50A 118.5 . . ?
C45A C50A C49A 123.0(5) . . ?
C49A C50A H50A 118.5 . . ?
N3A C18A C17A 120.3(5) . . ?
N3A C18A C26A 120.5(5) . . ?
C17A C18A C26A 119.2(5) . . ?
N4B C19B H19A 109.9 . . ?
N4B C19B H19B 109.9 . . ?
C20B C19B N4B 108.8(3) . . ?
C20B C19B H19A 109.9 . . ?
C20B C19B H19B 109.9 . . ?
H19A C19B H19B 108.3 . . ?
C38A C37A H37A 120.5 . . ?
C36A C37A C38A 119.0(4) . . ?
C36A C37A H37A 120.5 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B C42B 119.9(6) . . ?
C40B C41B H41B 120.0 . . ?
C16B C15B H15B 120.9 . . ?
C14B C15B C16B 118.2(5) . . ?
C14B C15B H15B 120.9 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(5) . . ?
C32A C31A H31A 119.9 . . ?
C39B C40B H40B 118.0 . . ?
C41B C40B C39B 124.0(5) . . ?
C41B C40B H40B 118.0 . . ?
C15A C16A H16A 120.9 . . ?
C17A C16A C15A 118.2(6) . . ?
C17A C16A H16A 120.9 . . ?
C27B C28B H28B 118.7 . . ?
C29B C28B C27B 122.7(6) . . ?
C29B C28B H28B 118.7 . . ?
C24B C23B H23B 119.1 . . ?
C22B C23B C24B 121.8(5) . . ?
C22B C23B H23B 119.1 . . ?
C21A C22A H22A 120.8 . . ?
C21A C22A C23A 118.4(5) . . ?
C23A C22A H22A 120.8 . . ?
C30B C29B C28B 118.9(6) . . ?
C30B C29B H29B 120.6 . . ?
C28B C29B H29B 120.6 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A C50A 119.9(5) . . ?
C48A C49A H49A 120.0 . . ?
N4A C12A C11A 109.1(4) . . ?
N4A C12A H12C 109.9 . . ?
N4A C12A H12D 109.9 . . ?
C11A C12A H12C 109.9 . . ?
C11A C12A H12D 109.9 . . ?
H12C C12A H12D 108.3 . . ?
C7A C25A H25D 109.5 . . ?
C7A C25A H25E 109.5 . . ?
C7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C10B C9B H9B 120.4 . . ?
C8B C9B H9B 120.4 . . ?
C8B C9B C10B 119.2(8) . . ?
C11B C10B C9B 116.9(7) . . ?
C11B C10B H10B 121.6 . . ?
C9B C10B H10B 121.6 . . ?
C46B C47B C48B 119.3(4) . . ?
C46B C47B H47B 120.4 . . ?
C48B C47B H47B 120.4 . . ?
C3B C4B H4B 119.8 . . ?
C3B C4B C5B 120.5(7) . . ?
C5B C4B H4B 119.8 . . ?
C44A C39A B1 121.7(4) . . ?
C40A C39A C44A 113.6(5) . . ?
C40A C39A B1 124.1(4) . . ?
O1A C1A C2A 116.5(5) . . ?
O1A C1A C6A 122.6(6) . . ?
C6A C1A C2A 120.9(6) . . ?
C1A C6A H6A 120.3 . . ?
C1A C6A C5A 119.4(8) . . ?
C5A C6A H6A 120.3 . . ?
C47A C48A H48A 120.4 . . ?
C49A C48A C47A 119.2(6) . . ?
C49A C48A H48A 120.4 . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.8(8) . . ?
C4A C3A H3A 120.1 . . ?
C1B C6B H6B 119.7 . . ?
C5B C6B C1B 120.6(7) . . ?
C5B C6B H6B 119.7 . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A C3A 120.9(7) . . ?
C5A C4A H4A 119.5 . . ?
C9B C8B H8B 118.5 . . ?
C9B C8B C7B 123.0(9) . . ?
C7B C8B H8B 118.5 . . ?
N1B C7B C8B 119.3(8) . . ?
N1B C7B H7B 120.4 . . ?
N1B C7B C26B 122.1(7) . . ?
C8B C7B H7B 120.4 . . ?
C8B C7B C26B 117.9(8) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A C34A 120.3(5) . . ?
C36A C35A H35A 119.9 . . ?
C39A C40A H40A 118.7 . . ?
C39A C40A C41A 122.6(7) . . ?
C41A C40A H40A 118.7 . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A C6A 119.8(8) . . ?
C4A C5A H5A 120.1 . . ?
C43A C42A H42A 121.0 . . ?
C41A C42A C43A 118.0(7) . . ?
C41A C42A H42A 121.0 . . ?
C7A C8A H8A 119.0 . . ?
C9A C8A C7A 122.0(6) . . ?
C9A C8A H8A 119.0 . . ?
C27B B2 C33B 102.7(3) . . ?
C27B B2 C39B 113.4(3) . . ?
C27B B2 C50B 113.5(3) . . ?
C39B B2 C33B 110.0(3) . . ?
C39B B2 C50B 106.0(3) . . ?
C50B B2 C33B 111.3(3) . . ?
C24B C25B H25A 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C24B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C18A C26A H26G 109.5 . . ?
C18A C26A H26H 109.5 . . ?
C18A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B C4B 120.7(7) . . ?
C6B C5B H5B 119.6 . . ?
C20B C21B H21B 120.9 . . ?
C22B C21B C20B 118.2(7) . . ?
C22B C21B H21B 120.9 . . ?
C24A C23A C22A 119.2(5) . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C23B C22B C21B 119.5(7) . . ?
C23B C22B H22B 120.2 . . ?
C21B C22B H22B 120.2 . . ?
C33A B1 C27A 111.1(3) . . ?
C33A B1 C45A 110.8(3) . . ?
C27A B1 C45A 106.4(3) . . ?
C39A B1 C33A 102.6(3) . . ?
C39A B1 C27A 113.1(3) . . ?
C39A B1 C45A 112.8(3) . . ?
C40A C41A H41A 119.0 . . ?
C42A C41A C40A 122.1(8) . . ?
C42A C41A H41A 119.0 . . ?
C7B C26B H26A 109.5 . . ?
C7B C26B H26B 109.5 . . ?
C7B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B C26C H26D 109.5 . . ?
C18B C26C H26E 109.5 . . ?
C18B C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 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
Co1A O2A C2A C1A -3.2(5) . . . . ?
Co1A O2A C2A C3A 175.9(4) . . . . ?
Co1A O1A C1A C2A 1.6(6) . . . . ?
Co1A O1A C1A C6A -178.0(5) . . . . ?
Co1A N2A C20A C21A -175.9(3) . . . . ?
Co1A N2A C20A C19A 3.4(5) . . . . ?
Co1A N2A C24A C23A 175.8(4) . . . . ?
Co1A N1A C11A C10A -177.7(4) . . . . ?
Co1A N1A C11A C12A 6.6(5) . . . . ?
Co1A N1A C7A C25A -2.7(8) . . . . ?
Co1A N1A C7A C8A 177.7(4) . . . . ?
Co1A N3A C14A C15A 178.5(4) . . . . ?
Co1A N3A C14A C13A -3.2(5) . . . . ?
Co1A N3A C18A C17A -178.4(4) . . . . ?
Co1A N3A C18A C26A 1.1(7) . . . . ?
Co1A N4A C13A C14A -43.7(4) . . . . ?
Co1A N4A C19A C20A -3.3(5) . . . . ?
Co1A N4A C12A C11A 38.6(5) . . . . ?
Co1B O1B C1B C2B 3.4(5) . . . . ?
Co1B O1B C1B C6B -177.4(4) . . . . ?
Co1B N4B C13B C14B 0.4(4) . . . . ?
Co1B N4B C12B C11B -36.0(4) . . . . ?
Co1B N4B C19B C20B 44.2(4) . . . . ?
Co1B N3B C20B C19B 3.3(5) . . . . ?
Co1B N3B C20B C21B -178.3(4) . . . . ?
Co1B N3B C24B C23B 179.4(3) . . . . ?
Co1B N3B C24B C25B 0.7(8) . . . . ?
Co1B O2B C2B C1B -1.3(6) . . . . ?
Co1B O2B C2B C3B -179.6(5) . . . . ?
Co1B N2B C14B C13B -4.9(4) . . . . ?
Co1B N2B C14B C15B 174.7(3) . . . . ?
Co1B N2B C18B C17B -173.7(4) . . . . ?
Co1B N2B C18B C26C 19.9(15) . . . . ?
Co1B N1B C11B C12B -1.4(5) . . . . ?
Co1B N1B C11B C10B -178.5(4) . . . . ?
Co1B N1B C7B C8B 178.1(6) . . . . ?
Co1B N1B C7B C26B -12.5(11) . . . . ?
O1B Co1B O2B C2B 2.6(4) . . . . ?
O1B C1B C6B C5B -176.4(5) . . . . ?
O2A Co1A O1A C1A -2.7(3) . . . . ?
O2A C2A C1A O1A 1.1(7) . . . . ?
O2A C2A C1A C6A -179.2(5) . . . . ?
O2A C2A C3A C4A 179.0(5) . . . . ?
O1A Co1A O2A C2A 3.3(3) . . . . ?
O1A C1A C6A C5A 179.2(6) . . . . ?
N4B Co1B O1B C1B 176.8(3) . . . . ?
N4B C13B C14B N2B 3.0(5) . . . . ?
N4B C13B C14B C15B -176.6(4) . . . . ?
N3B Co1B O1B C1B -101.0(3) . . . . ?
N3B Co1B O2B C2B 93.3(4) . . . . ?
N3B C20B C19B N4B -31.7(5) . . . . ?
N3B C20B C21B C22B -0.5(9) . . . . ?
N3B C24B C23B C22B -3.4(9) . . . . ?
N2A Co1A O1A C1A 176.6(3) . . . . ?
N2A C20A C21A C22A -0.5(7) . . . . ?
N2A C20A C19A N4A 0.0(5) . . . . ?
N2A C24A C23A C22A -0.1(9) . . . . ?
N1A Co1A O2A C2A -94.6(3) . . . . ?
N1A Co1A O1A C1A 85.1(4) . . . . ?
N1A C11A C10A C9A -0.5(8) . . . . ?
N1A C11A C12A N4A -30.2(6) . . . . ?
N1A C7A C8A C9A -0.8(9) . . . . ?
O2B Co1B O1B C1B -3.3(3) . . . . ?
O2B C2B C1B O1B -1.5(7) . . . . ?
O2B C2B C1B C6B 179.3(5) . . . . ?
O2B C2B C3B C4B 179.1(6) . . . . ?
N3A Co1A O2A C2A 99.4(3) . . . . ?
N3A Co1A O1A C1A -93.7(3) . . . . ?
N3A C14A C13A N4A 31.2(6) . . . . ?
N4A Co1A O2A C2A -178.1(3) . . . . ?
N2B Co1B O2B C2B -177.2(4) . . . . ?
N2B C14B C15B C16B 0.8(7) . . . . ?
N1B Co1B O1B C1B 93.3(3) . . . . ?
N1B Co1B O2B C2B -85.2(4) . . . . ?
N1B C11B C12B N4B 25.2(6) . . . . ?
N1B C11B C10B C9B -0.9(8) . . . . ?
C33A C34A C35A C36A -3.3(10) . . . . ?
C33A C38A C37A C36A -1.9(8) . . . . ?
C17B C16B C15B C14B 0.4(8) . . . . ?
C27B C32B C31B C30B 0.3(9) . . . . ?
C27B C28B C29B C30B -0.9(8) . . . . ?
C32B C27B C28B C29B 1.8(7) . . . . ?
C32B C27B B2 C33B -107.0(4) . . . . ?
C32B C27B B2 C39B 11.7(5) . . . . ?
C32B C27B B2 C50B 132.8(4) . . . . ?
C32B C31B C30B C29B 0.8(10) . . . . ?
C42B C43B C44B C39B -1.4(7) . . . . ?
C42B C41B C40B C39B 0.0(8) . . . . ?
C31B C30B C29B C28B -0.5(9) . . . . ?
C46A C45A C50A C49A -1.2(7) . . . . ?
C46A C45A B1 C33A 163.3(4) . . . . ?
C46A C45A B1 C27A -75.8(4) . . . . ?
C46A C45A B1 C39A 48.8(5) . . . . ?
C46A C47A C48A C49A -1.3(9) . . . . ?
C20A N2A C24A C23A -0.6(7) . . . . ?
C20A C21A C22A C23A -0.2(8) . . . . ?
C38B C33B C34B C35B -0.4(6) . . . . ?
C38B C33B B2 C27B 49.5(5) . . . . ?
C38B C33B B2 C39B -71.6(5) . . . . ?
C38B C33B B2 C50B 171.2(4) . . . . ?
C38B C37B C36B C35B -0.5(8) . . . . ?
C43B C42B C41B C40B -1.0(8) . . . . ?
C43B C44B C39B C40B 0.4(6) . . . . ?
C43B C44B C39B B2 -177.3(4) . . . . ?
C27A C30A C31A C32A 0.4(6) . . . . ?
C2B C1B C6B C5B 2.7(8) . . . . ?
C2B C3B C4B C5B 0.3(11) . . . . ?
C29A C32A C31A C30A 1.2(7) . . . . ?
C13B N4B C12B C11B 84.9(4) . . . . ?
C13B N4B C19B C20B -75.3(4) . . . . ?
C13B C14B C15B C16B -179.6(4) . . . . ?
C24A N2A C20A C21A 0.9(6) . . . . ?
C24A N2A C20A C19A -179.8(4) . . . . ?
C16B C17B C18B N2B -2.2(9) . . . . ?
C16B C17B C18B C26C 164.6(14) . . . . ?
C44B C39B C40B C41B 0.3(6) . . . . ?
C44B C39B B2 C27B -132.7(4) . . . . ?
C44B C39B B2 C33B -18.3(5) . . . . ?
C44B C39B B2 C50B 102.2(4) . . . . ?
C21A C20A C19A N4A 179.3(4) . . . . ?
C21A C22A C23A C24A 0.5(9) . . . . ?
C28A C27A C30A C31A -2.1(6) . . . . ?
C28A C27A B1 C33A 59.6(5) . . . . ?
C28A C27A B1 C45A -61.1(4) . . . . ?
C28A C27A B1 C39A 174.4(3) . . . . ?
C28A C29A C32A C31A -0.8(7) . . . . ?
C33B C38B C37B C36B -1.0(8) . . . . ?
C45A C46A C47A C48A -1.7(9) . . . . ?
C45A C50A C49A C48A -1.7(8) . . . . ?
C15A C14A C13A N4A -150.5(5) . . . . ?
C45B C50B B2 C27B 178.6(4) . . . . ?
C45B C50B B2 C33B 63.4(5) . . . . ?
C45B C50B B2 C39B -56.2(4) . . . . ?
C45B C46B C47B C48B -0.1(7) . . . . ?
C34A C33A C38A C37A -0.6(7) . . . . ?
C34A C33A B1 C27A 178.6(4) . . . . ?
C34A C33A B1 C45A -63.3(5) . . . . ?
C34A C33A B1 C39A 57.4(5) . . . . ?
C38A C33A C34A C35A 3.2(8) . . . . ?
C38A C33A B1 C27A 2.4(6) . . . . ?
C38A C33A B1 C45A 120.5(4) . . . . ?
C38A C33A B1 C39A -118.8(4) . . . . ?
C44A C43A C42A C41A 2.4(11) . . . . ?
C44A C39A C40A C41A -0.5(8) . . . . ?
C44A C39A B1 C33A 68.1(5) . . . . ?
C44A C39A B1 C27A -51.7(5) . . . . ?
C44A C39A B1 C45A -172.6(4) . . . . ?
C49B C50B B2 C27B -2.3(5) . . . . ?
C49B C50B B2 C33B -117.5(4) . . . . ?
C49B C50B B2 C39B 122.9(4) . . . . ?
C49B C48B C47B C46B 1.3(7) . . . . ?
C37B C38B C33B C34B 1.4(7) . . . . ?
C37B C38B C33B B2 -175.6(5) . . . . ?
C37B C36B C35B C34B 1.5(8) . . . . ?
C1B C2B C3B C4B 0.9(9) . . . . ?
C1B C6B C5B C4B -1.5(10) . . . . ?
C20B N3B C24B C23B 2.8(7) . . . . ?
C20B N3B C24B C25B -175.9(5) . . . . ?
C20B C21B C22B C23B 0.0(11) . . . . ?
C30A C27A C28A C29A 2.5(6) . . . . ?
C30A C27A B1 C33A -121.5(4) . . . . ?
C30A C27A B1 C45A 117.7(4) . . . . ?
C30A C27A B1 C39A -6.7(5) . . . . ?
C14A N3A C18A C17A -2.5(6) . . . . ?
C14A N3A C18A C26A 176.9(5) . . . . ?
C14A C15A C16A C17A -0.7(10) . . . . ?
C36B C35B C34B C33B -1.0(8) . . . . ?
C50B C45B C46B C47B -1.7(7) . . . . ?
C50B C49B C48B C47B -0.7(6) . . . . ?
C13A N4A C19A C20A -119.9(4) . . . . ?
C13A N4A C12A C11A 153.2(4) . . . . ?
C11B N1B C7B C8B -1.2(10) . . . . ?
C11B N1B C7B C26B 168.3(8) . . . . ?
C12B N4B C13B C14B -118.9(4) . . . . ?
C12B N4B C19B C20B 159.3(4) . . . . ?
C12B C11B C10B C9B -177.8(6) . . . . ?
C11A N1A C7A C25A -179.7(6) . . . . ?
C11A N1A C7A C8A 0.8(7) . . . . ?
C11A C10A C9A C8A 0.5(10) . . . . ?
C46B C45B C50B C49B 2.2(6) . . . . ?
C46B C45B C50B B2 -178.7(4) . . . . ?
C14B N2B C18B C17B 3.3(8) . . . . ?
C14B N2B C18B C26C -163.0(14) . . . . ?
C19A N4A C13A C14A 75.8(5) . . . . ?
C19A N4A C12A C11A -83.7(5) . . . . ?
C19A C20A C21A C22A -179.7(5) . . . . ?
C10A C11A C12A N4A 154.0(4) . . . . ?
C10A C9A C8A C7A 0.2(10) . . . . ?
C43A C44A C39A C40A -1.5(7) . . . . ?
C43A C44A C39A B1 -172.9(5) . . . . ?
C43A C42A C41A C40A -4.5(13) . . . . ?
C32A C29A C28A C27A -1.1(7) . . . . ?
C7A N1A C11A C10A -0.2(7) . . . . ?
C7A N1A C11A C12A -175.9(4) . . . . ?
C48B C49B C50B C45B -1.0(5) . . . . ?
C48B C49B C50B B2 179.9(4) . . . . ?
C47A C46A C45A C50A 2.8(7) . . . . ?
C47A C46A C45A B1 179.8(4) . . . . ?
C3B C2B C1B O1B 176.9(5) . . . . ?
C3B C2B C1B C6B -2.4(8) . . . . ?
C3B C4B C5B C6B 0.0(11) . . . . ?
C2A C1A C6A C5A -0.4(9) . . . . ?
C2A C3A C4A C5A 1.2(11) . . . . ?
C34B C33B B2 C27B -127.2(4) . . . . ?
C34B C33B B2 C39B 111.7(4) . . . . ?
C34B C33B B2 C50B -5.5(5) . . . . ?
C18B N2B C14B C13B 177.7(4) . . . . ?
C18B N2B C14B C15B -2.7(6) . . . . ?
C18B C17B C16B C15B 0.3(9) . . . . ?
C24B N3B C20B C19B -179.4(4) . . . . ?
C24B N3B C20B C21B -1.0(7) . . . . ?
C24B C23B C22B C21B 1.9(11) . . . . ?
C50A C45A B1 C33A -20.0(5) . . . . ?
C50A C45A B1 C27A 100.9(4) . . . . ?
C50A C45A B1 C39A -134.5(4) . . . . ?
C50A C49A C48A C47A 2.9(9) . . . . ?
C18A N3A C14A C15A 1.8(7) . . . . ?
C18A N3A C14A C13A -179.9(4) . . . . ?
C18A C17A C16A C15A 0.0(11) . . . . ?
C19B N4B C13B C14B 117.3(4) . . . . ?
C19B N4B C12B C11B -150.2(4) . . . . ?
C19B C20B C21B C22B 177.8(6) . . . . ?
C37A C36A C35A C34A 0.6(10) . . . . ?
C41B C42B C43B C44B 1.7(8) . . . . ?
C40B C39B B2 C27B 49.9(5) . . . . ?
C40B C39B B2 C33B 164.3(4) . . . . ?
C40B C39B B2 C50B -75.3(4) . . . . ?
C16A C15A C14A N3A -0.2(9) . . . . ?
C16A C15A C14A C13A -178.4(5) . . . . ?
C16A C17A C18A N3A 1.7(9) . . . . ?
C16A C17A C18A C26A -177.7(6) . . . . ?
C28B C27B C32B C31B -1.5(7) . . . . ?
C28B C27B B2 C33B 63.0(5) . . . . ?
C28B C27B B2 C39B -178.3(4) . . . . ?
C28B C27B B2 C50B -57.2(5) . . . . ?
C12A N4A C13A C14A -159.5(4) . . . . ?
C12A N4A C19A C20A 117.4(4) . . . . ?
C12A C11A C10A C9A 175.0(5) . . . . ?
C25A C7A C8A C9A 179.7(7) . . . . ?
C9B C8B C7B N1B 1.6(15) . . . . ?
C9B C8B C7B C26B -168.3(11) . . . . ?
C10B C11B C12B N4B -157.7(4) . . . . ?
C10B C9B C8B C7B -1.6(16) . . . . ?
C39A C44A C43A C42A 0.6(9) . . . . ?
C39A C40A C41A C42A 3.6(12) . . . . ?
C1A C2A C3A C4A -1.9(8) . . . . ?
C1A C6A C5A C4A -0.3(11) . . . . ?
C3A C2A C1A O1A -178.1(5) . . . . ?
C3A C2A C1A C6A 1.6(8) . . . . ?
C3A C4A C5A C6A 0.0(12) . . . . ?
C8B C9B C10B C11B 1.2(12) . . . . ?
C7B N1B C11B C12B 178.0(5) . . . . ?
C7B N1B C11B C10B 0.9(7) . . . . ?
C35A C36A C37A C38A 1.9(9) . . . . ?
C40A C39A B1 C33A -102.4(5) . . . . ?
C40A C39A B1 C27A 137.8(4) . . . . ?
C40A C39A B1 C45A 16.9(6) . . . . ?
B2 C27B C32B C31B 169.0(4) . . . . ?
B2 C27B C28B C29B -169.2(4) . . . . ?
B2 C33B C34B C35B 176.4(4) . . . . ?
B2 C39B C40B C41B 177.9(4) . . . . ?
C25B C24B C23B C22B 175.3(7) . . . . ?
C21B C20B C19B N4B 149.8(5) . . . . ?
B1 C33A C34A C35A -173.5(5) . . . . ?
B1 C33A C38A C37A 175.7(4) . . . . ?
B1 C27A C28A C29A -178.5(4) . . . . ?
B1 C27A C30A C31A 179.0(4) . . . . ?
B1 C45A C50A C49A -178.1(4) . . . . ?
B1 C39A C40A C41A 170.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.606(13)
2 0.394(13)

####################################################################### 
# 
# 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_zz1130_150k_0056m
_database_code_depnum_ccdc_archive 'CCDC 2287387'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.258(4)
_cell_length_b                   9.6480(19)
_cell_length_c                   22.962(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.60(3)
_cell_angle_gamma                90
_cell_volume                     4466.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    153.0(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0594
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81606
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.165
_diffrn_reflns_theta_min         1.280
_diffrn_ambient_temperature      153.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12248
_reflns_number_total             13327
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.312
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0102(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13327
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.054
_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)+(0.0947P)²+4.6517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1883
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.0001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21140(2) 0.53871(3) 0.48956(2) 0.02593(10) Uani 1 1 d . . . . .
O1 O 0.20473(11) 0.54569(19) 0.56936(7) 0.0443(4) Uani 1 1 d . . . . .
O2 O 0.17201(8) 0.71792(16) 0.48402(7) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.12255(8) 0.45673(18) 0.46924(7) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.24387(9) 0.3417(2) 0.48457(8) 0.0315(3) Uani 1 1 d . . . . .
N3 N 0.29890(8) 0.63151(18) 0.49242(7) 0.0285(3) Uani 1 1 d . . . . .
N4 N 0.21703(8) 0.54682(16) 0.40527(7) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.17843(10) 0.6696(2) 0.58340(9) 0.0301(4) Uani 1 1 d . . . . .
C2 C 0.16024(10) 0.7590(2) 0.53799(9) 0.0299(4) Uani 1 1 d . . . . .
C3 C 0.13023(12) 0.8845(2) 0.55077(10) 0.0351(4) Uani 1 1 d . . . . .
H3 H 0.115479 0.946630 0.520128 0.042 Uiso 1 1 calc R U . . .
C4 C 0.12204(12) 0.9182(2) 0.60909(10) 0.0362(4) Uani 1 1 d . . . . .
H4 H 0.102272 1.004340 0.617401 0.043 Uiso 1 1 calc R U . . .
C5 C 0.14236(10) 0.8276(2) 0.65579(9) 0.0309(4) Uani 1 1 d . . . . .
C6 C 0.17023(11) 0.7020(2) 0.64181(9) 0.0339(4) Uani 1 1 d . . . . .
H6 H 0.183810 0.637708 0.671936 0.041 Uiso 1 1 calc R U . . .
C7 C 0.13331(12) 0.8722(3) 0.71815(10) 0.0387(5) Uani 1 1 d . . . . .
C8 C 0.1569(2) 0.7576(4) 0.76237(12) 0.0633(9) Uani 1 1 d . . . . .
H8A H 0.131374 0.672743 0.753159 0.095 Uiso 1 1 calc R U . . .
H8B H 0.150070 0.788176 0.802048 0.095 Uiso 1 1 calc R U . . .
H8C H 0.204097 0.739204 0.759967 0.095 Uiso 1 1 calc R U . . .
C9 C 0.05975(13) 0.9008(3) 0.72459(12) 0.0443(5) Uani 1 1 d . . . . .
H9A H 0.043335 0.972321 0.696523 0.067 Uiso 1 1 calc R U . . .
H9B H 0.054876 0.932812 0.764442 0.067 Uiso 1 1 calc R U . . .
H9C H 0.034121 0.815460 0.716896 0.067 Uiso 1 1 calc R U . . .
C10 C 0.17451(16) 1.0003(4) 0.73483(15) 0.0600(8) Uani 1 1 d . . . . .
H10A H 0.221466 0.980099 0.731818 0.090 Uiso 1 1 calc R U . . .
H10B H 0.168318 1.026932 0.775125 0.090 Uiso 1 1 calc R U . . .
H10C H 0.160325 1.076545 0.708304 0.090 Uiso 1 1 calc R U . . .
C11 C 0.08294(12) 0.3929(3) 0.50415(10) 0.0449(6) Uani 1 1 d . . . . .
H11 H 0.095016 0.390870 0.545168 0.054 Uiso 0.483(3) 1 calc R U P A 2
C12 C 0.02433(14) 0.3295(4) 0.48134(12) 0.0591(9) Uani 1 1 d . . . . .
H12 H -0.003194 0.284689 0.506782 0.071 Uiso 1 1 calc R U . . .
C13 C 0.00615(13) 0.3315(3) 0.42198(11) 0.0484(6) Uani 1 1 d . . . . .
H13 H -0.033467 0.287489 0.405937 0.058 Uiso 1 1 calc R U . . .
C14 C 0.04675(11) 0.3989(3) 0.38641(9) 0.0347(4) Uani 1 1 d . . . . .
H14 H 0.035394 0.402762 0.345311 0.042 Uiso 1 1 calc R U . . .
C15 C 0.10454(9) 0.4610(2) 0.41149(8) 0.0259(3) Uani 1 1 d . . . . .
C16 C 0.14852(10) 0.5431(2) 0.37577(9) 0.0308(4) Uani 1 1 d . . . . .
H16A H 0.148840 0.500508 0.336569 0.037 Uiso 1 1 calc R U . . .
H16B H 0.131212 0.638700 0.370623 0.037 Uiso 1 1 calc R U . . .
C17 C 0.25737(10) 0.4268(2) 0.38887(8) 0.0294(4) Uani 1 1 d . . . . .
H17A H 0.243723 0.399949 0.347840 0.035 Uiso 1 1 calc R U . . .
H17B H 0.304788 0.453293 0.391778 0.035 Uiso 1 1 calc R U . . .
C18 C 0.24842(9) 0.3074(2) 0.42806(9) 0.0281(4) Uani 1 1 d . . . . .
C19 C 0.24758(13) 0.1716(3) 0.40928(14) 0.0481(6) Uani 1 1 d . . . . .
H19 H 0.248767 0.149815 0.369045 0.058 Uiso 1 1 calc R U . . .
C20 C 0.24493(14) 0.0668(3) 0.4510(2) 0.0616(10) Uani 1 1 d . . . . .
H20 H 0.243356 -0.027832 0.439488 0.074 Uiso 1 1 calc R U . . .
C21 C 0.24463(16) 0.1016(3) 0.50762(18) 0.0619(9) Uani 1 1 d . . . . .
H21 H 0.245736 0.030621 0.536365 0.074 Uiso 1 1 calc R U . . .
C22 C 0.24277(16) 0.2382(3) 0.52485(13) 0.0553(7) Uani 1 1 d . . . . .
H22 H 0.240708 0.260304 0.564946 0.066 Uiso 0.363(3) 1 calc R U P B 2
C23 C 0.25133(11) 0.6780(2) 0.39355(10) 0.0325(4) Uani 1 1 d . . . . .
H23A H 0.219677 0.756334 0.392397 0.039 Uiso 1 1 calc R U . . .
H23B H 0.269877 0.672760 0.355287 0.039 Uiso 1 1 calc R U . . .
C24 C 0.30616(10) 0.6996(2) 0.44179(9) 0.0293(4) Uani 1 1 d . . . . .
C25 C 0.35959(11) 0.7850(2) 0.43473(11) 0.0368(5) Uani 1 1 d . . . . .
H25 H 0.363984 0.829432 0.398393 0.044 Uiso 1 1 calc R U . . .
C26 C 0.40671(11) 0.8041(2) 0.48221(12) 0.0397(5) Uani 1 1 d . . . . .
H26 H 0.442986 0.865295 0.479319 0.048 Uiso 1 1 calc R U . . .
C27 C 0.40038(11) 0.7336(3) 0.53345(11) 0.0383(5) Uani 1 1 d . . . . .
H27 H 0.432329 0.746163 0.566144 0.046 Uiso 1 1 calc R U . . .
C28 C 0.34697(11) 0.6435(3) 0.53744(9) 0.0368(5) Uani 1 1 d . . . . .
H28 H 0.344382 0.590334 0.571966 0.044 Uiso 0.155(3) 1 calc R U P C 2
C29 C 0.34706(17) 0.5468(4) 0.59019(13) 0.0469(7) Uani 0.845(3) 1 d . . P C 1
H29A H 0.310399 0.571603 0.613057 0.070 Uiso 0.845(3) 1 calc R U P C 1
H29B H 0.389209 0.556049 0.614710 0.070 Uiso 0.845(3) 1 calc R U P C 1
H29C H 0.341611 0.450824 0.576615 0.070 Uiso 0.845(3) 1 calc R U P C 1
C30 C 0.2300(3) 0.2548(5) 0.58620(18) 0.0547(12) Uani 0.637(3) 1 d . . P B 1
H30A H 0.214955 0.166387 0.601228 0.082 Uiso 0.637(3) 1 calc R U P B 1
H30B H 0.195659 0.325328 0.589062 0.082 Uiso 0.637(3) 1 calc R U P B 1
H30C H 0.270885 0.283824 0.609332 0.082 Uiso 0.637(3) 1 calc R U P B 1
C31 C 0.1032(4) 0.3608(10) 0.5683(3) 0.074(2) Uani 0.517(3) 1 d . . P A 1
H31A H 0.146124 0.404262 0.580321 0.111 Uiso 0.517(3) 1 calc R U P A 1
H31B H 0.106944 0.260215 0.573680 0.111 Uiso 0.517(3) 1 calc R U P A 1
H31C H 0.069676 0.397182 0.592259 0.111 Uiso 0.517(3) 1 calc R U P A 1
C32 C 0.44061(9) 0.2472(2) 0.35558(9) 0.0277(4) Uani 1 1 d . . . . .
C33 C 0.41873(10) 0.1824(3) 0.40473(9) 0.0334(4) Uani 1 1 d . . . . .
H33 H 0.406362 0.087422 0.402040 0.040 Uiso 1 1 calc R U . . .
C34 C 0.41437(11) 0.2519(3) 0.45754(10) 0.0443(6) Uani 1 1 d . . . . .
H34 H 0.399976 0.203735 0.490109 0.053 Uiso 1 1 calc R U . . .
C35 C 0.43100(12) 0.3908(3) 0.46253(12) 0.0500(7) Uani 1 1 d . . . . .
H35 H 0.428259 0.438646 0.498378 0.060 Uiso 1 1 calc R U . . .
C36 C 0.45160(12) 0.4588(3) 0.41464(13) 0.0461(6) Uani 1 1 d . . . . .
H36 H 0.462710 0.554388 0.417405 0.055 Uiso 1 1 calc R U . . .
C37 C 0.45624(11) 0.3882(2) 0.36224(11) 0.0357(4) Uani 1 1 d . . . . .
H37 H 0.470494 0.437452 0.329886 0.043 Uiso 1 1 calc R U . . .
C38 C 0.44755(11) 0.2499(2) 0.23759(9) 0.0318(4) Uani 1 1 d . . . . .
C39 C 0.39795(13) 0.3518(3) 0.22877(11) 0.0418(5) Uani 1 1 d . . . . .
H39 H 0.371184 0.370684 0.259582 0.050 Uiso 1 1 calc R U . . .
C40 C 0.38639(18) 0.4263(3) 0.17676(14) 0.0609(9) Uani 1 1 d . . . . .
H40 H 0.352525 0.494735 0.172871 0.073 Uiso 1 1 calc R U . . .
C41 C 0.4238(2) 0.4011(4) 0.13107(14) 0.0770(13) Uani 1 1 d . . . . .
H41 H 0.416407 0.452292 0.095683 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4722(2) 0.3007(4) 0.13739(12) 0.0690(11) Uani 1 1 d . . . . .
H42 H 0.498069 0.282116 0.105902 0.083 Uiso 1 1 calc R U . . .
C43 C 0.48399(15) 0.2253(3) 0.18958(10) 0.0450(6) Uani 1 1 d . . . . .
H43 H 0.517417 0.155874 0.192557 0.054 Uiso 1 1 calc R U . . .
C44 C 0.53658(10) 0.1167(2) 0.31575(9) 0.0277(4) Uani 1 1 d . . . . .
C45 C 0.58937(10) 0.1946(2) 0.29832(11) 0.0350(4) Uani 1 1 d . . . . .
H45 H 0.579765 0.269473 0.271984 0.042 Uiso 1 1 calc R U . . .
C46 C 0.65543(11) 0.1677(3) 0.31772(12) 0.0419(5) Uani 1 1 d . . . . .
H46 H 0.689650 0.223045 0.304290 0.050 Uiso 1 1 calc R U . . .
C47 C 0.67110(12) 0.0610(3) 0.35632(12) 0.0425(5) Uani 1 1 d . . . . .
H47 H 0.716067 0.041326 0.369373 0.051 Uiso 1 1 calc R U . . .
C48 C 0.62037(12) -0.0173(3) 0.37589(11) 0.0405(5) Uani 1 1 d . . . . .
H48 H 0.630432 -0.090193 0.403116 0.049 Uiso 1 1 calc R U . . .
C49 C 0.55451(11) 0.0108(2) 0.35567(10) 0.0334(4) Uani 1 1 d . . . . .
H49 H 0.520518 -0.044403 0.369595 0.040 Uiso 1 1 calc R U . . .
C50 C 0.43276(11) -0.1090(2) 0.27245(9) 0.0327(4) Uani 1 1 d . . . . .
H50 H 0.479068 -0.123166 0.271640 0.039 Uiso 1 1 calc R U . . .
C51 C 0.41032(10) 0.0225(2) 0.28657(8) 0.0262(3) Uani 1 1 d . . . . .
C52 C 0.34105(10) 0.0358(2) 0.28662(9) 0.0313(4) Uani 1 1 d . . . . .
H52 H 0.323231 0.123389 0.295667 0.038 Uiso 1 1 calc R U . . .
C53 C 0.29784(11) -0.0743(3) 0.27394(9) 0.0373(5) Uani 1 1 d . . . . .
H53 H 0.251442 -0.061078 0.274567 0.045 Uiso 1 1 calc R U . . .
C54 C 0.32229(13) -0.2034(3) 0.26036(9) 0.0406(5) Uani 1 1 d . . . . .
H54 H 0.292931 -0.279076 0.251786 0.049 Uiso 1 1 calc R U . . .
C55 C 0.38992(14) -0.2205(2) 0.25947(10) 0.0403(5) Uani 1 1 d . . . . .
H55 H 0.407281 -0.308289 0.250015 0.048 Uiso 1 1 calc R U . . .
B1 B 0.45859(10) 0.1588(2) 0.29817(9) 0.0257(4) 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 O1 1.8517(17) . ?
Co1 O2 1.9033(16) . ?
Co1 N1 1.9797(17) . ?
Co1 N2 2.0179(19) . ?
Co1 N3 1.9812(18) . ?
Co1 N4 1.9514(16) . ?
O1 C1 1.360(3) . ?
O2 C2 1.344(2) . ?
N1 C11 1.338(3) . ?
N1 C15 1.341(2) . ?
N2 C18 1.351(3) . ?
N2 C22 1.363(3) . ?
N3 C24 1.356(3) . ?
N3 C28 1.354(3) . ?
N4 C16 1.484(2) . ?
N4 C17 1.487(3) . ?
N4 C23 1.481(2) . ?
C1 C2 1.375(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(3) . ?
C5 C6 1.387(3) . ?
C5 C7 1.523(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.545(4) . ?
C7 C9 1.537(3) . ?
C7 C10 1.520(4) . ?
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 H11 0.9500 . ?
C11 C12 1.392(4) . ?
C11 C31 1.523(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 C16 1.495(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.484(3) . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.343(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C30 1.466(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(3) . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.529(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 C33 1.400(3) . ?
C32 C37 1.402(3) . ?
C32 B1 1.641(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.406(4) . ?
C38 C43 1.405(3) . ?
C38 B1 1.642(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(3) . ?
C44 C49 1.397(3) . ?
C44 B1 1.643(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.396(3) . ?
C50 C55 1.396(3) . ?
C51 C52 1.409(3) . ?
C51 B1 1.645(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(4) . ?
C55 H55 0.9500 . ?

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 O2 87.85(7) . . ?
O1 Co1 N1 95.47(9) . . ?
O1 Co1 N2 98.40(7) . . ?
O1 Co1 N3 95.86(9) . . ?
O1 Co1 N4 175.54(7) . . ?
O2 Co1 N1 88.95(7) . . ?
O2 Co1 N2 171.34(7) . . ?
O2 Co1 N3 87.69(7) . . ?
O2 Co1 N4 87.82(7) . . ?
N1 Co1 N2 84.50(8) . . ?
N1 Co1 N3 168.05(7) . . ?
N3 Co1 N2 97.58(8) . . ?
N4 Co1 N1 85.53(7) . . ?
N4 Co1 N2 86.02(7) . . ?
N4 Co1 N3 82.89(7) . . ?
C1 O1 Co1 109.55(13) . . ?
C2 O2 Co1 108.48(13) . . ?
C11 N1 Co1 128.84(15) . . ?
C11 N1 C15 119.02(18) . . ?
C15 N1 Co1 111.97(13) . . ?
C18 N2 Co1 109.80(13) . . ?
C18 N2 C22 118.6(2) . . ?
C22 N2 Co1 128.67(18) . . ?
C24 N3 Co1 111.23(13) . . ?
C28 N3 Co1 129.67(16) . . ?
C28 N3 C24 118.88(18) . . ?
C16 N4 Co1 108.01(12) . . ?
C16 N4 C17 112.21(16) . . ?
C17 N4 Co1 107.86(12) . . ?
C23 N4 Co1 106.76(12) . . ?
C23 N4 C16 111.86(15) . . ?
C23 N4 C17 109.90(16) . . ?
O1 C1 C2 116.96(18) . . ?
O1 C1 C6 120.6(2) . . ?
C2 C1 C6 122.5(2) . . ?
O2 C2 C1 117.11(19) . . ?
O2 C2 C3 124.62(19) . . ?
C1 C2 C3 118.27(19) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.9(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C7 119.1(2) . . ?
C6 C5 C4 117.34(19) . . ?
C6 C5 C7 123.6(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C5 C7 C8 111.0(2) . . ?
C5 C7 C9 110.4(2) . . ?
C9 C7 C8 107.8(2) . . ?
C10 C7 C5 110.7(2) . . ?
C10 C7 C8 106.8(3) . . ?
C10 C7 C9 110.1(2) . . ?
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 . . ?
N1 C11 H11 119.5 . . ?
N1 C11 C12 121.1(2) . . ?
N1 C11 C31 123.5(3) . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C31 114.5(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.24(18) . . ?
N1 C15 C16 116.06(17) . . ?
C14 C15 C16 121.62(18) . . ?
N4 C16 C15 110.08(16) . . ?
N4 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.6 . . ?
N4 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 N4 110.39(15) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N2 C18 C17 114.57(17) . . ?
N2 C18 C19 122.2(2) . . ?
C19 C18 C17 123.1(2) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(3) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
N2 C22 C21 120.2(3) . . ?
N2 C22 H22 119.9 . . ?
N2 C22 C30 126.0(3) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C30 113.1(3) . . ?
N4 C23 H23A 110.1 . . ?
N4 C23 H23B 110.1 . . ?
N4 C23 C24 108.10(16) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
N3 C24 C23 115.45(17) . . ?
N3 C24 C25 122.7(2) . . ?
C25 C24 C23 121.8(2) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
N3 C28 C27 120.4(2) . . ?
N3 C28 H28 119.8 . . ?
N3 C28 C29 119.9(2) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 119.4(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 115.59(19) . . ?
C33 C32 B1 121.85(18) . . ?
C37 C32 B1 121.80(19) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.5(2) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 118.8 . . ?
C36 C37 C32 122.3(2) . . ?
C36 C37 H37 118.8 . . ?
C39 C38 B1 122.2(2) . . ?
C43 C38 C39 115.3(2) . . ?
C43 C38 B1 122.4(2) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(3) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(3) . . ?
C43 C42 H42 119.5 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C49 115.09(19) . . ?
C45 C44 B1 122.80(18) . . ?
C49 C44 B1 121.59(18) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 C44 123.1(2) . . ?
C46 C45 H45 118.4 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(2) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.1(2) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.7 . . ?
C48 C49 C44 122.6(2) . . ?
C48 C49 H49 118.7 . . ?
C51 C50 H50 118.7 . . ?
C55 C50 H50 118.7 . . ?
C55 C50 C51 122.7(2) . . ?
C50 C51 C52 115.46(18) . . ?
C50 C51 B1 124.20(18) . . ?
C52 C51 B1 120.21(18) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 C51 122.5(2) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.1(2) . . ?
C55 C54 H54 120.4 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.1(2) . . ?
C54 C55 H55 120.0 . . ?
C32 B1 C38 112.31(17) . . ?
C32 B1 C44 102.38(15) . . ?
C32 B1 C51 111.77(16) . . ?
C38 B1 C44 112.86(16) . . ?
C38 B1 C51 105.13(15) . . ?
C44 B1 C51 112.63(16) . . ?

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 2.5(3) . . . . ?
Co1 O1 C1 C6 -178.01(17) . . . . ?
Co1 O2 C2 C1 0.6(2) . . . . ?
Co1 O2 C2 C3 -178.57(18) . . . . ?
Co1 N1 C11 C12 -173.8(3) . . . . ?
Co1 N1 C11 C31 -5.3(6) . . . . ?
Co1 N1 C15 C14 174.33(17) . . . . ?
Co1 N1 C15 C16 -8.8(2) . . . . ?
Co1 N2 C18 C17 24.6(2) . . . . ?
Co1 N2 C18 C19 -157.98(18) . . . . ?
Co1 N2 C22 C21 157.0(2) . . . . ?
Co1 N2 C22 C30 -13.5(5) . . . . ?
Co1 N3 C24 C23 -6.3(2) . . . . ?
Co1 N3 C24 C25 172.84(17) . . . . ?
Co1 N3 C28 C27 -168.87(17) . . . . ?
Co1 N3 C28 C29 17.9(3) . . . . ?
Co1 N4 C16 C15 -30.8(2) . . . . ?
Co1 N4 C17 C18 31.35(18) . . . . ?
Co1 N4 C23 C24 39.37(19) . . . . ?
O1 C1 C2 O2 -2.1(3) . . . . ?
O1 C1 C2 C3 177.1(2) . . . . ?
O1 C1 C6 C5 -178.9(2) . . . . ?
O2 Co1 O1 C1 -1.69(16) . . . . ?
O2 C2 C3 C4 -178.3(2) . . . . ?
N1 Co1 O1 C1 -90.43(17) . . . . ?
N1 C11 C12 C13 0.0(6) . . . . ?
N1 C15 C16 N4 26.8(3) . . . . ?
N2 Co1 O1 C1 -175.66(16) . . . . ?
N2 C18 C19 C20 -2.9(4) . . . . ?
N3 Co1 O1 C1 85.76(17) . . . . ?
N3 C24 C25 C26 -1.7(3) . . . . ?
N4 C17 C18 N2 -38.2(2) . . . . ?
N4 C17 C18 C19 144.4(2) . . . . ?
N4 C23 C24 N3 -22.0(2) . . . . ?
N4 C23 C24 C25 158.86(19) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C7 178.7(2) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C7 C8 178.6(3) . . . . ?
C4 C5 C7 C9 59.1(3) . . . . ?
C4 C5 C7 C10 -63.0(3) . . . . ?
C6 C1 C2 O2 178.4(2) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
C6 C5 C7 C8 -1.9(3) . . . . ?
C6 C5 C7 C9 -121.4(2) . . . . ?
C6 C5 C7 C10 116.5(3) . . . . ?
C7 C5 C6 C1 -178.4(2) . . . . ?
C11 N1 C15 C14 -1.4(3) . . . . ?
C11 N1 C15 C16 175.5(2) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 N1 0.6(4) . . . . ?
C13 C14 C15 C16 -176.2(2) . . . . ?
C14 C15 C16 N4 -156.3(2) . . . . ?
C15 N1 C11 C12 1.1(4) . . . . ?
C15 N1 C11 C31 169.6(5) . . . . ?
C16 N4 C17 C18 -87.49(19) . . . . ?
C16 N4 C23 C24 157.31(17) . . . . ?
C17 N4 C16 C15 87.9(2) . . . . ?
C17 N4 C23 C24 -77.3(2) . . . . ?
C17 C18 C19 C20 174.2(2) . . . . ?
C18 N2 C22 C21 -1.6(4) . . . . ?
C18 N2 C22 C30 -172.1(4) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 4.0(5) . . . . ?
C20 C21 C22 N2 -2.6(5) . . . . ?
C20 C21 C22 C30 169.0(4) . . . . ?
C22 N2 C18 C17 -173.0(2) . . . . ?
C22 N2 C18 C19 4.4(3) . . . . ?
C23 N4 C16 C15 -148.05(18) . . . . ?
C23 N4 C17 C18 147.37(16) . . . . ?
C23 C24 C25 C26 177.3(2) . . . . ?
C24 N3 C28 C27 5.3(3) . . . . ?
C24 N3 C28 C29 -168.0(2) . . . . ?
C24 C25 C26 C27 2.8(3) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 N3 -4.2(4) . . . . ?
C26 C27 C28 C29 169.1(2) . . . . ?
C28 N3 C24 C23 178.59(19) . . . . ?
C28 N3 C24 C25 -2.3(3) . . . . ?
C31 C11 C12 C13 -169.4(5) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C33 C32 C37 C36 1.2(3) . . . . ?
C33 C32 B1 C38 152.05(18) . . . . ?
C33 C32 B1 C44 -86.6(2) . . . . ?
C33 C32 B1 C51 34.2(2) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C35 C36 C37 C32 -0.1(4) . . . . ?
C37 C32 C33 C34 -1.7(3) . . . . ?
C37 C32 B1 C38 -38.4(2) . . . . ?
C37 C32 B1 C44 83.0(2) . . . . ?
C37 C32 B1 C51 -156.26(18) . . . . ?
C38 C39 C40 C41 0.5(4) . . . . ?
C39 C38 C43 C42 1.6(3) . . . . ?
C39 C38 B1 C32 -32.3(3) . . . . ?
C39 C38 B1 C44 -147.45(19) . . . . ?
C39 C38 B1 C51 89.4(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C41 C42 C43 C38 -0.6(4) . . . . ?
C43 C38 C39 C40 -1.5(3) . . . . ?
C43 C38 B1 C32 151.93(19) . . . . ?
C43 C38 B1 C44 36.8(3) . . . . ?
C43 C38 B1 C51 -86.3(2) . . . . ?
C44 C45 C46 C47 -0.7(4) . . . . ?
C45 C44 C49 C48 -1.2(3) . . . . ?
C45 C44 B1 C32 -94.9(2) . . . . ?
C45 C44 B1 C38 26.0(3) . . . . ?
C45 C44 B1 C51 144.9(2) . . . . ?
C45 C46 C47 C48 -0.8(4) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C47 C48 C49 C44 -0.2(4) . . . . ?
C49 C44 C45 C46 1.6(3) . . . . ?
C49 C44 B1 C32 76.5(2) . . . . ?
C49 C44 B1 C38 -162.60(18) . . . . ?
C49 C44 B1 C51 -43.7(2) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C50 C51 B1 C32 -136.1(2) . . . . ?
C50 C51 B1 C38 101.8(2) . . . . ?
C50 C51 B1 C44 -21.5(3) . . . . ?
C51 C50 C55 C54 -0.1(4) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C51 B1 C32 48.3(2) . . . . ?
C52 C51 B1 C38 -73.8(2) . . . . ?
C52 C51 B1 C44 162.94(17) . . . . ?
C52 C53 C54 C55 -0.2(3) . . . . ?
C53 C54 C55 C50 0.4(3) . . . . ?
C55 C50 C51 C52 -0.3(3) . . . . ?
C55 C50 C51 B1 -176.1(2) . . . . ?
B1 C32 C33 C34 168.5(2) . . . . ?
B1 C32 C37 C36 -169.0(2) . . . . ?
B1 C38 C39 C40 -177.5(2) . . . . ?
B1 C38 C43 C42 177.6(2) . . . . ?
B1 C44 C45 C46 173.5(2) . . . . ?
B1 C44 C49 C48 -173.2(2) . . . . ?
B1 C51 C52 C53 176.42(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_zz1-006-dcm-hex-150k-x
_database_code_depnum_ccdc_archive 'CCDC 2287385'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C50 H46 B Co N4 O2'
_chemical_formula_weight         804.65
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   29.670(6)
_cell_length_b                   9.860(2)
_cell_length_c                   27.580(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8068(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1598
_cell_measurement_temperature    150.12(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_correction_T_min  0.2655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like flakes'
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method 
'grown by solvent diffusion of hexane into dichloromethane'
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            154621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.305
_diffrn_reflns_theta_min         1.373
_diffrn_ambient_temperature      150.12(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                13639
_reflns_number_total             19869
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.442(14)
_refine_ls_extinction_coef       0.00040(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         19869
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+0.2730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.558(14)
 0.442(14)
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
3. Restrained distances
 C18B-C26C
 1.5 with sigma of 0.001
4. Others
 Sof(H7B)=Sof(C26C)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H18B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13B(H13A,H13B), C13A(H13C,H13D), C12B(H12A,H12B), C19A(H19C,H19D), C19B(H19A,
 H19B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 C17B(H17B), C32B(H32B), C42B(H42B), C31B(H31B), C46A(H46A), C38B(H38B),
 C43B(H43B), C29A(H29A), C24A(H24A), C16B(H16B), C44B(H44B), C21A(H21A),
 C28A(H28A), C15A(H15A), C45B(H45B), C34A(H34A), C38A(H38A), C44A(H44A),
 C49B(H49B), C37B(H37B), C30A(H30A), C36B(H36B), C46B(H46B), C30B(H30B),
 C10A(H10A), C43A(H43A), C36A(H36A), C35B(H35B), C32A(H32A), C17A(H17A),
 C48B(H48B), C47A(H47A), C3B(H3B), C34B(H34B), C9A(H9A), C18B(H18B), C50A(H50A),
  C37A(H37A), C41B(H41B), C15B(H15B), C31A(H31A), C40B(H40B), C16A(H16A),
 C28B(H28B), C23B(H23B), C22A(H22A), C29B(H29B), C49A(H49A), C9B(H9B),
 C10B(H10B), C47B(H47B), C4B(H4B), C6A(H6A), C48A(H48A), C3A(H3A), C6B(H6B),
 C4A(H4A), C8B(H8B), C7B(H7B), C35A(H35A), C40A(H40A), C5A(H5A), C42A(H42A),
 C8A(H8A), C5B(H5B), C21B(H21B), C23A(H23A), C22B(H22B), C41A(H41A)
5.c Idealised Me refined as rotating group:
 C25A(H25D,H25E,H25F), C25B(H25A,H25B,H25C), C26A(H26G,H26H,H26I), C26B(H26A,
 H26B,H26C), C26C(H26D,H26E,H26F)
;
_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
Co1A Co 0.47660(2) 0.46622(6) 0.39440(2) 0.05114(15) Uani 1 1 d . . . . .
Co1B Co 0.27040(2) 0.52356(6) 0.60492(2) 0.05368(16) Uani 1 1 d . . . . .
O1B O 0.26463(10) 0.6723(3) 0.56266(12) 0.0586(8) Uani 1 1 d . . . . .
O2A O 0.48011(10) 0.3167(3) 0.43678(13) 0.0600(8) Uani 1 1 d . . . . .
O1A O 0.43446(11) 0.3697(3) 0.35860(12) 0.0634(8) Uani 1 1 d . . . . .
N4B N 0.22576(11) 0.4267(4) 0.56678(12) 0.0486(8) Uani 1 1 d . . . . .
N3B N 0.31422(12) 0.4311(4) 0.55917(15) 0.0601(10) Uani 1 1 d . . . . .
N2A N 0.47553(11) 0.6227(4) 0.35278(13) 0.0492(8) Uani 1 1 d . . . . .
N1A N 0.53136(13) 0.3940(4) 0.35954(13) 0.0554(9) Uani 1 1 d . . . . .
O2B O 0.31270(12) 0.6237(4) 0.63958(13) 0.0753(10) Uani 1 1 d . . . . .
N3A N 0.43140(12) 0.5578(4) 0.43795(14) 0.0542(9) Uani 1 1 d . . . . .
N4A N 0.52008(11) 0.5658(4) 0.43371(13) 0.0505(8) Uani 1 1 d . . . . .
N2B N 0.27294(12) 0.3629(4) 0.64618(14) 0.0536(9) Uani 1 1 d . . . . .
N1B N 0.21767(14) 0.5939(4) 0.64075(14) 0.0595(9) Uani 1 1 d . . . . .
C33A C 0.69669(14) 1.0053(4) 0.36339(15) 0.0487(9) Uani 1 1 d . . . . .
C17B C 0.29980(17) 0.2209(6) 0.7097(2) 0.0636(13) Uani 1 1 d . . . . .
H17B H 0.318566 0.208414 0.737255 0.076 Uiso 1 1 calc R U . . .
C27B C 0.54589(14) 0.2238(5) 0.62149(18) 0.0511(11) Uani 1 1 d . . . . .
C32B C 0.53943(15) 0.1212(4) 0.65587(16) 0.0559(10) Uani 1 1 d . . . . .
H32B H 0.559677 0.116216 0.682493 0.067 Uiso 1 1 calc R U . . .
C42B C 0.67062(16) 0.3172(6) 0.75784(18) 0.0649(13) Uani 1 1 d . . . . .
H42B H 0.689792 0.308762 0.785266 0.078 Uiso 1 1 calc R U . . .
C31B C 0.50492(18) 0.0263(5) 0.6531(2) 0.0658(13) Uani 1 1 d . . . . .
H31B H 0.502030 -0.041549 0.677326 0.079 Uiso 1 1 calc R U . . .
C46A C 0.61006(15) 0.7258(5) 0.3157(2) 0.0593(12) Uani 1 1 d . . . . .
H46A H 0.614084 0.654666 0.338503 0.071 Uiso 1 1 calc R U . . .
C20A C 0.50016(14) 0.7292(5) 0.36838(18) 0.0487(10) Uani 1 1 d . . . . .
C38B C 0.50868(15) 0.4675(5) 0.67054(17) 0.0564(11) Uani 1 1 d . . . . .
H38B H 0.508024 0.388959 0.690486 0.068 Uiso 1 1 calc R U . . .
C43B C 0.64647(16) 0.4334(6) 0.74999(16) 0.0613(12) Uani 1 1 d . . . . .
H43B H 0.649341 0.506997 0.772020 0.074 Uiso 1 1 calc R U . . .
C27A C 0.63093(14) 0.8916(5) 0.41864(15) 0.0501(9) Uani 1 1 d . . . . .
C2B C 0.31687(17) 0.7487(6) 0.6200(2) 0.0690(16) Uani 1 1 d . . . . .
C29A C 0.57139(16) 1.0249(5) 0.45842(18) 0.0591(11) Uani 1 1 d . . . . .
H29A H 0.551481 1.100310 0.457533 0.071 Uiso 1 1 calc R U . . .
C13B C 0.21888(15) 0.2878(5) 0.58680(17) 0.0551(10) Uani 1 1 d . . . . .
H13A H 0.226335 0.220206 0.561496 0.066 Uiso 1 1 calc R U . . .
H13B H 0.186709 0.276199 0.595373 0.066 Uiso 1 1 calc R U . . .
C24A C 0.45130(15) 0.6366(5) 0.31206(16) 0.0559(11) Uani 1 1 d . . . . .
H24A H 0.434268 0.561532 0.300633 0.067 Uiso 1 1 calc R U . . .
C16B C 0.27343(17) 0.1156(6) 0.69330(19) 0.0644(13) Uani 1 1 d . . . . .
H16B H 0.273678 0.030272 0.709296 0.077 Uiso 1 1 calc R U . . .
C44B C 0.61781(16) 0.4457(5) 0.71033(16) 0.0564(11) Uani 1 1 d . . . . .
H44B H 0.601449 0.527651 0.706050 0.068 Uiso 1 1 calc R U . . .
C21A C 0.50067(15) 0.8509(5) 0.34434(17) 0.0571(11) Uani 1 1 d . . . . .
H21A H 0.518062 0.924508 0.356328 0.069 Uiso 1 1 calc R U . . .
C28A C 0.59984(15) 0.9998(5) 0.41984(17) 0.0534(10) Uani 1 1 d . . . . .
H28A H 0.598393 1.058573 0.392603 0.064 Uiso 1 1 calc R U . . .
C33B C 0.54358(15) 0.4801(4) 0.63642(15) 0.0489(9) Uani 1 1 d . . . . .
C45A C 0.63148(14) 0.8486(5) 0.32393(15) 0.0498(10) Uani 1 1 d . . . . .
C15A C 0.42970(17) 0.6757(6) 0.51440(19) 0.0687(13) Uani 1 1 d . . . . .
H15A H 0.445571 0.707549 0.542069 0.082 Uiso 1 1 calc R U . . .
C45B C 0.64257(14) 0.4928(5) 0.58258(17) 0.0536(10) Uani 1 1 d . . . . .
H45B H 0.643685 0.547952 0.610796 0.064 Uiso 1 1 calc R U . . .
C39B C 0.61227(14) 0.3406(5) 0.67636(15) 0.0492(9) Uani 1 1 d . . . . .
C34A C 0.72850(17) 1.0026(5) 0.32612(19) 0.0618(12) Uani 1 1 d . . . . .
H34A H 0.728647 0.927099 0.304730 0.074 Uiso 1 1 calc R U . . .
C38A C 0.69806(14) 1.1208(4) 0.39248(17) 0.0546(10) Uani 1 1 d . . . . .
H38A H 0.677227 1.128128 0.418501 0.066 Uiso 1 1 calc R U . . .
C44A C 0.72897(16) 0.7426(5) 0.4191(2) 0.0660(14) Uani 1 1 d . . . . .
H44A H 0.723673 0.803695 0.445127 0.079 Uiso 1 1 calc R U . . .
C49B C 0.61376(14) 0.3030(5) 0.54008(15) 0.0513(10) Uani 1 1 d . . . . .
H49B H 0.594366 0.226553 0.537865 0.062 Uiso 1 1 calc R U . . .
C37B C 0.47524(15) 0.5636(5) 0.67651(18) 0.0585(11) Uani 1 1 d . . . . .
H37B H 0.452063 0.549433 0.699727 0.070 Uiso 1 1 calc R U . . .
C1B C 0.29071(16) 0.7762(6) 0.5788(2) 0.0624(12) Uani 1 1 d . . . . .
C20B C 0.29255(16) 0.3856(5) 0.51888(17) 0.0592(11) Uani 1 1 d . . . . .
C30A C 0.62965(15) 0.8081(5) 0.45964(16) 0.0552(10) Uani 1 1 d . . . . .
H30A H 0.649364 0.732244 0.460792 0.066 Uiso 1 1 calc R U . . .
C14A C 0.45173(14) 0.6039(5) 0.47888(16) 0.0559(11) Uani 1 1 d . . . . .
C36B C 0.47545(15) 0.6804(5) 0.64882(18) 0.0605(12) Uani 1 1 d . . . . .
H36B H 0.452516 0.746789 0.652574 0.073 Uiso 1 1 calc R U . . .
C50B C 0.61242(14) 0.3835(4) 0.58188(15) 0.0472(9) Uani 1 1 d . . . . .
C13A C 0.50045(15) 0.5702(5) 0.48318(15) 0.0553(11) Uani 1 1 d . . . . .
H13C H 0.516020 0.639790 0.502906 0.066 Uiso 1 1 calc R U . . .
H13D H 0.504186 0.481198 0.499289 0.066 Uiso 1 1 calc R U . . .
C11B C 0.17873(15) 0.5755(5) 0.61559(17) 0.0574(11) Uani 1 1 d . . . . .
C12B C 0.18381(15) 0.5085(5) 0.56766(19) 0.0593(11) Uani 1 1 d . . . . .
H12A H 0.157523 0.449098 0.561465 0.071 Uiso 1 1 calc R U . . .
H12B H 0.184933 0.578022 0.541799 0.071 Uiso 1 1 calc R U . . .
C11A C 0.56907(15) 0.4235(5) 0.38515(17) 0.0560(11) Uani 1 1 d . . . . .
C46B C 0.67094(15) 0.5247(5) 0.54414(18) 0.0558(11) Uani 1 1 d . . . . .
H46B H 0.690091 0.601698 0.546032 0.067 Uiso 1 1 calc R U . . .
C14B C 0.24717(15) 0.2609(5) 0.63077(18) 0.0508(11) Uani 1 1 d . . . . .
C30B C 0.47516(15) 0.0308(5) 0.6153(2) 0.0661(14) Uani 1 1 d . . . . .
H30B H 0.451054 -0.032464 0.613676 0.079 Uiso 1 1 calc R U . . .
C19A C 0.52665(15) 0.7055(5) 0.41397(17) 0.0561(10) Uani 1 1 d . . . . .
H19C H 0.559069 0.719843 0.407173 0.067 Uiso 1 1 calc R U . . .
H19D H 0.517330 0.772527 0.438740 0.067 Uiso 1 1 calc R U . . .
C10A C 0.61158(17) 0.3904(5) 0.36895(19) 0.0655(12) Uani 1 1 d . . . . .
H10A H 0.637296 0.411944 0.387964 0.079 Uiso 1 1 calc R U . . .
C43A C 0.76414(18) 0.6504(6) 0.4229(3) 0.0784(17) Uani 1 1 d . . . . .
H43A H 0.781857 0.648079 0.451564 0.094 Uiso 1 1 calc R U . . .
C36A C 0.75981(16) 1.2155(5) 0.3484(2) 0.0673(13) Uani 1 1 d . . . . .
H36A H 0.781349 1.285483 0.343546 0.081 Uiso 1 1 calc R U . . .
C35B C 0.50988(16) 0.6985(5) 0.61539(17) 0.0600(11) Uani 1 1 d . . . . .
H35B H 0.510852 0.778910 0.596448 0.072 Uiso 1 1 calc R U . . .
C32A C 0.57194(17) 0.9393(5) 0.49874(17) 0.0640(13) Uani 1 1 d . . . . .
H32A H 0.552628 0.955869 0.525570 0.077 Uiso 1 1 calc R U . . .
C17A C 0.36351(16) 0.6546(5) 0.4687(2) 0.0673(13) Uani 1 1 d . . . . .
H17A H 0.332084 0.669791 0.465008 0.081 Uiso 1 1 calc R U . . .
C7A C 0.53589(18) 0.3293(5) 0.31614(17) 0.0641(12) Uani 1 1 d . . . . .
C48B C 0.64285(16) 0.3318(5) 0.50149(16) 0.0599(12) Uani 1 1 d . . . . .
H48B H 0.643220 0.274071 0.473909 0.072 Uiso 1 1 calc R U . . .
C47A C 0.58254(17) 0.7019(6) 0.2748(2) 0.0677(13) Uani 1 1 d . . . . .
H47A H 0.569050 0.615471 0.270150 0.081 Uiso 1 1 calc R U . . .
C3B C 0.34657(18) 0.8455(7) 0.6375(3) 0.0817(17) Uani 1 1 d . . . . .
H3B H 0.364804 0.825788 0.664923 0.098 Uiso 1 1 calc R U . . .
C2A C 0.45396(15) 0.2171(5) 0.4198(2) 0.0608(12) Uani 1 1 d . . . . .
C34B C 0.54302(14) 0.6000(4) 0.60933(17) 0.0535(10) Uani 1 1 d . . . . .
H34B H 0.566044 0.614689 0.585976 0.064 Uiso 1 1 calc R U . . .
C9A C 0.6165(2) 0.3261(6) 0.3252(2) 0.0765(15) Uani 1 1 d . . . . .
H9A H 0.645561 0.303884 0.313102 0.092 Uiso 1 1 calc R U . . .
C18B C 0.29906(17) 0.3440(5) 0.68631(19) 0.0670(13) Uani 1 1 d D . . . .
H18B H 0.316919 0.416730 0.698219 0.080 Uiso 0.663(13) 1 calc R U P A 1
C24B C 0.35894(16) 0.4014(6) 0.5632(2) 0.0689(13) Uani 1 1 d . . . . .
C50A C 0.62234(16) 0.9491(5) 0.28971(17) 0.0557(10) Uani 1 1 d . . . . .
H50A H 0.635702 1.035930 0.293852 0.067 Uiso 1 1 calc R U . . .
C18A C 0.38659(15) 0.5857(6) 0.43239(19) 0.0647(12) Uani 1 1 d . . . . .
C19B C 0.24368(15) 0.4211(5) 0.51618(16) 0.0567(10) Uani 1 1 d . . . . .
H19A H 0.227202 0.351896 0.497163 0.068 Uiso 1 1 calc R U . . .
H19B H 0.239771 0.510147 0.500107 0.068 Uiso 1 1 calc R U . . .
C37A C 0.72849(15) 1.2252(5) 0.38509(19) 0.0627(12) Uani 1 1 d . . . . .
H37A H 0.727773 1.303295 0.405259 0.075 Uiso 1 1 calc R U . . .
C41B C 0.66640(16) 0.2120(6) 0.72473(19) 0.0634(12) Uani 1 1 d . . . . .
H41B H 0.683014 0.130642 0.729270 0.076 Uiso 1 1 calc R U . . .
C15B C 0.24658(16) 0.1367(5) 0.65303(17) 0.0595(11) Uani 1 1 d . . . . .
H15B H 0.227958 0.065991 0.640950 0.071 Uiso 1 1 calc R U . . .
C31A C 0.60099(16) 0.8303(5) 0.49889(16) 0.0614(12) Uani 1 1 d . . . . .
H31A H 0.601502 0.770219 0.525796 0.074 Uiso 1 1 calc R U . . .
C40B C 0.63811(15) 0.2251(5) 0.68515(19) 0.0551(11) Uani 1 1 d . . . . .
H40B H 0.636189 0.151826 0.662878 0.066 Uiso 1 1 calc R U . . .
C16A C 0.38426(18) 0.7009(6) 0.5093(2) 0.0751(15) Uani 1 1 d . . . . .
H16A H 0.367996 0.749151 0.533467 0.090 Uiso 1 1 calc R U . . .
C28B C 0.51500(16) 0.2211(5) 0.5832(2) 0.0634(13) Uani 1 1 d . . . . .
H28B H 0.517954 0.286976 0.558236 0.076 Uiso 1 1 calc R U . . .
C23B C 0.38096(17) 0.3309(5) 0.5249(2) 0.0705(14) Uani 1 1 d . . . . .
H23B H 0.412409 0.313926 0.527129 0.085 Uiso 1 1 calc R U . . .
C22A C 0.47556(15) 0.8651(5) 0.30245(19) 0.0604(12) Uani 1 1 d . . . . .
H22A H 0.475626 0.948247 0.285035 0.073 Uiso 1 1 calc R U . . .
C29B C 0.48023(15) 0.1272(5) 0.5797(2) 0.0696(14) Uani 1 1 d . . . . .
H29B H 0.460126 0.129623 0.552860 0.083 Uiso 1 1 calc R U . . .
C49A C 0.59451(15) 0.9280(5) 0.24974(18) 0.0618(12) Uani 1 1 d . . . . .
H49A H 0.588798 1.000232 0.227791 0.074 Uiso 1 1 calc R U . . .
C12A C 0.56241(15) 0.4848(5) 0.43387(19) 0.0599(11) Uani 1 1 d . . . . .
H12C H 0.588316 0.543884 0.441953 0.072 Uiso 1 1 calc R U . . .
H12D H 0.560478 0.412416 0.458672 0.072 Uiso 1 1 calc R U . . .
C25A C 0.4956(2) 0.2919(7) 0.2862(2) 0.0826(16) Uani 1 1 d . . . . .
H25D H 0.476955 0.227110 0.304197 0.124 Uiso 1 1 calc R U . . .
H25E H 0.505646 0.250451 0.255776 0.124 Uiso 1 1 calc R U . . .
H25F H 0.477984 0.373489 0.279154 0.124 Uiso 1 1 calc R U . . .
C9B C 0.1360(2) 0.6865(6) 0.6768(3) 0.0913(19) Uani 1 1 d . . . . .
H9B H 0.108412 0.721175 0.689070 0.110 Uiso 1 1 calc R U . . .
C10B C 0.13749(18) 0.6193(5) 0.6324(2) 0.0714(14) Uani 1 1 d . . . . .
H10B H 0.110789 0.604094 0.614154 0.086 Uiso 1 1 calc R U . . .
C47B C 0.67121(16) 0.4439(5) 0.50309(17) 0.0614(12) Uani 1 1 d . . . . .
H47B H 0.690395 0.464733 0.476539 0.074 Uiso 1 1 calc R U . . .
C4B C 0.3497(2) 0.9707(7) 0.6152(3) 0.095(2) Uani 1 1 d . . . . .
H4B H 0.370094 1.037030 0.627144 0.114 Uiso 1 1 calc R U . . .
C39A C 0.70089(15) 0.7485(4) 0.3781(2) 0.0541(12) Uani 1 1 d . . . . .
C1A C 0.42881(16) 0.2452(5) 0.3781(2) 0.0603(13) Uani 1 1 d . . . . .
C6A C 0.40009(16) 0.1484(6) 0.3588(2) 0.0706(13) Uani 1 1 d . . . . .
H6A H 0.382919 0.168278 0.330649 0.085 Uiso 1 1 calc R U . . .
C48A C 0.57536(16) 0.8035(6) 0.24195(19) 0.0653(13) Uani 1 1 d . . . . .
H48A H 0.557303 0.787944 0.214061 0.078 Uiso 1 1 calc R U . . .
C3A C 0.45075(17) 0.0897(5) 0.4413(2) 0.0715(14) Uani 1 1 d . . . . .
H3A H 0.468549 0.068845 0.468922 0.086 Uiso 1 1 calc R U . . .
C6B C 0.29318(17) 0.9024(6) 0.5571(2) 0.0759(15) Uani 1 1 d . . . . .
H6B H 0.274691 0.923723 0.530062 0.091 Uiso 1 1 calc R U . . .
C4A C 0.4216(2) -0.0067(6) 0.4224(3) 0.0824(18) Uani 1 1 d . . . . .
H4A H 0.418751 -0.092400 0.437825 0.099 Uiso 1 1 calc R U . . .
C8B C 0.1748(3) 0.7014(7) 0.7021(3) 0.098(2) Uani 1 1 d . . . . .
H8B H 0.173905 0.744789 0.732877 0.118 Uiso 1 1 calc R U . . .
C7B C 0.2154(2) 0.6555(6) 0.6846(2) 0.0840(16) Uani 1 1 d . . . . .
H7B H 0.242049 0.667126 0.703326 0.101 Uiso 0.337(13) 1 calc R U P A 2
C35A C 0.75952(17) 1.1035(5) 0.3189(2) 0.0688(13) Uani 1 1 d . . . . .
H35A H 0.780883 1.095820 0.293350 0.083 Uiso 1 1 calc R U . . .
C40A C 0.71151(17) 0.6564(5) 0.34158(19) 0.0650(12) Uani 1 1 d . . . . .
H40A H 0.693540 0.655408 0.313077 0.078 Uiso 1 1 calc R U . . .
C5A C 0.3965(2) 0.0215(6) 0.3811(3) 0.0817(18) Uani 1 1 d . . . . .
H5A H 0.376941 -0.045403 0.367926 0.098 Uiso 1 1 calc R U . . .
C42A C 0.77351(18) 0.5635(6) 0.3860(3) 0.087(2) Uani 1 1 d . . . . .
H42A H 0.797956 0.501688 0.388593 0.105 Uiso 1 1 calc R U . . .
C8A C 0.5785(2) 0.2949(5) 0.2996(2) 0.0741(15) Uani 1 1 d . . . . .
H8A H 0.581334 0.248405 0.269578 0.089 Uiso 1 1 calc R U . . .
B2 B 0.57904(16) 0.3541(5) 0.62864(17) 0.0499(11) Uani 1 1 d . . . . .
C25B C 0.38495(18) 0.4392(7) 0.6062(3) 0.0871(17) Uani 1 1 d . . . . .
H25A H 0.379900 0.535286 0.613513 0.131 Uiso 1 1 calc R U . . .
H25B H 0.417084 0.423950 0.600003 0.131 Uiso 1 1 calc R U . . .
H25C H 0.375298 0.383827 0.633773 0.131 Uiso 1 1 calc R U . . .
C26A C 0.36169(17) 0.5435(6) 0.3879(2) 0.0796(15) Uani 1 1 d . . . . .
H26G H 0.374656 0.589064 0.359613 0.119 Uiso 1 1 calc R U . . .
H26H H 0.329875 0.568652 0.391122 0.119 Uiso 1 1 calc R U . . .
H26I H 0.364175 0.445042 0.383876 0.119 Uiso 1 1 calc R U . . .
C5B C 0.3234(2) 0.9984(6) 0.5757(3) 0.090(2) Uani 1 1 d . . . . .
H5B H 0.325662 1.084640 0.560581 0.108 Uiso 1 1 calc R U . . .
C21B C 0.31272(17) 0.3150(6) 0.4820(2) 0.0707(14) Uani 1 1 d . . . . .
H21B H 0.295776 0.285751 0.454720 0.085 Uiso 1 1 calc R U . . .
C23A C 0.45027(17) 0.7558(5) 0.2863(2) 0.0608(13) Uani 1 1 d . . . . .
H23A H 0.432461 0.763294 0.257796 0.073 Uiso 1 1 calc R U . . .
C22B C 0.35792(18) 0.2874(7) 0.4854(3) 0.0802(16) Uani 1 1 d . . . . .
H22B H 0.372873 0.238529 0.460447 0.096 Uiso 1 1 calc R U . . .
B1 B 0.66417(17) 0.8718(5) 0.37158(18) 0.0508(11) Uani 1 1 d . . . . .
C41A C 0.7472(2) 0.5660(6) 0.3451(3) 0.0819(17) Uani 1 1 d . . . . .
H41A H 0.753531 0.505757 0.319033 0.098 Uiso 1 1 calc R U . . .
C26B C 0.2550(4) 0.6585(11) 0.7186(3) 0.096(4) Uani 0.663(13) 1 d . . P A 1
H26A H 0.269730 0.569588 0.718703 0.144 Uiso 0.663(13) 1 calc R U P A 1
H26B H 0.244558 0.680266 0.751383 0.144 Uiso 0.663(13) 1 calc R U P A 1
H26C H 0.276496 0.727702 0.707808 0.144 Uiso 0.663(13) 1 calc R U P A 1
C26C C 0.3190(8) 0.4606(12) 0.7139(6) 0.110(9) Uani 0.337(13) 1 d D . P A 2
H26D H 0.322623 0.538547 0.692224 0.165 Uiso 0.337(13) 1 calc R U P A 2
H26E H 0.348461 0.434225 0.726913 0.165 Uiso 0.337(13) 1 calc R U P A 2
H26F H 0.298902 0.485304 0.740736 0.165 Uiso 0.337(13) 1 calc R U 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
Co1A O2A 1.884(3) . ?
Co1A O1A 1.856(3) . ?
Co1A N2A 1.923(4) . ?
Co1A N1A 2.018(4) . ?
Co1A N3A 2.014(4) . ?
Co1A N4A 1.950(4) . ?
Co1B O1B 1.881(3) . ?
Co1B N4B 1.942(3) . ?
Co1B N3B 2.028(4) . ?
Co1B O2B 1.861(3) . ?
Co1B N2B 1.952(4) . ?
Co1B N1B 1.976(4) . ?
O1B C1B 1.359(6) . ?
O2A C2A 1.337(6) . ?
O1A C1A 1.350(6) . ?
N4B C13B 1.490(6) . ?
N4B C12B 1.484(6) . ?
N4B C19B 1.495(5) . ?
N3B C20B 1.360(6) . ?
N3B C24B 1.363(6) . ?
N2A C20A 1.349(6) . ?
N2A C24A 1.341(6) . ?
N1A C11A 1.355(6) . ?
N1A C7A 1.363(6) . ?
O2B C2B 1.351(7) . ?
N3A C14A 1.358(6) . ?
N3A C18A 1.366(6) . ?
N4A C13A 1.484(5) . ?
N4A C19A 1.494(6) . ?
N4A C12A 1.489(6) . ?
N2B C14B 1.332(6) . ?
N2B C18B 1.364(6) . ?
N1B C11B 1.360(6) . ?
N1B C7B 1.355(7) . ?
C33A C34A 1.396(6) . ?
C33A C38A 1.393(6) . ?
C33A B1 1.647(7) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.376(8) . ?
C17B C18B 1.376(7) . ?
C27B C32B 1.400(6) . ?
C27B C28B 1.399(7) . ?
C27B B2 1.630(7) . ?
C32B H32B 0.9500 . ?
C32B C31B 1.389(7) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.369(7) . ?
C42B C41B 1.388(8) . ?
C31B H31B 0.9500 . ?
C31B C30B 1.366(8) . ?
C46A H46A 0.9500 . ?
C46A C45A 1.387(7) . ?
C46A C47A 1.411(7) . ?
C20A C21A 1.371(7) . ?
C20A C19A 1.501(6) . ?
C38B H38B 0.9500 . ?
C38B C33B 1.405(6) . ?
C38B C37B 1.382(6) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.391(7) . ?
C27A C28A 1.411(6) . ?
C27A C30A 1.399(6) . ?
C27A B1 1.642(6) . ?
C2B C1B 1.402(9) . ?
C2B C3B 1.385(8) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.380(7) . ?
C29A C32A 1.396(7) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.498(6) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.374(7) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.383(7) . ?
C44B H44B 0.9500 . ?
C44B C39B 1.407(6) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.382(7) . ?
C28A H28A 0.9500 . ?
C33B C34B 1.398(6) . ?
C33B B2 1.643(6) . ?
C45A C50A 1.395(6) . ?
C45A B1 1.649(7) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.374(7) . ?
C15A C16A 1.378(7) . ?
C45B H45B 0.9500 . ?
C45B C50B 1.400(6) . ?
C45B C46B 1.390(6) . ?
C39B C40B 1.394(6) . ?
C39B B2 1.650(6) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.370(7) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.385(6) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.388(8) . ?
C44A C39A 1.406(8) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.401(6) . ?
C49B C48B 1.399(6) . ?
C37B H37B 0.9500 . ?
C37B C36B 1.381(7) . ?
C1B C6B 1.383(8) . ?
C20B C19B 1.494(7) . ?
C20B C21B 1.370(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.394(6) . ?
C14A C13A 1.488(6) . ?
C36B H36B 0.9500 . ?
C36B C35B 1.388(7) . ?
C50B B2 1.652(6) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C11B C12B 1.485(7) . ?
C11B C10B 1.377(7) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C11A C10A 1.377(7) . ?
C11A C12A 1.486(7) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.384(7) . ?
C14B C15B 1.370(7) . ?
C30B H30B 0.9500 . ?
C30B C29B 1.377(8) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.370(8) . ?
C43A H43A 0.9500 . ?
C43A C42A 1.358(10) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.378(7) . ?
C36A C35A 1.372(7) . ?
C35B H35B 0.9500 . ?
C35B C34B 1.392(6) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.377(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.391(8) . ?
C17A C16A 1.357(8) . ?
C7A C25A 1.498(8) . ?
C7A C8A 1.386(7) . ?
C48B H48B 0.9500 . ?
C48B C47B 1.390(7) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.368(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.383(10) . ?
C2A C1A 1.398(8) . ?
C2A C3A 1.392(7) . ?
C34B H34B 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.367(8) . ?
C18B H18B 0.9500 . ?
C18B C26C 1.5009(15) . ?
C24B C23B 1.422(8) . ?
C24B C25B 1.463(8) . ?
C50A H50A 0.9500 . ?
C50A C49A 1.393(7) . ?
C18A C26A 1.491(8) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C37A H37A 0.9500 . ?
C41B H41B 0.9500 . ?
C41B C40B 1.383(7) . ?
C15B H15B 0.9500 . ?
C31A H31A 0.9500 . ?
C40B H40B 0.9500 . ?
C16A H16A 0.9500 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.389(7) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.356(8) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.387(7) . ?
C29B H29B 0.9500 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.369(7) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.395(9) . ?
C9B C8B 1.353(10) . ?
C10B H10B 0.9500 . ?
C47B H47B 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.366(11) . ?
C39A C40A 1.392(7) . ?
C39A B1 1.643(7) . ?
C1A C6A 1.386(7) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.398(8) . ?
C48A H48A 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.387(9) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.401(9) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.390(10) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.376(9) . ?
C7B H7B 0.9500 . ?
C7B C26B 1.502(11) . ?
C35A H35A 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.389(7) . ?
C5A H5A 0.9500 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.373(10) . ?
C8A H8A 0.9500 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C5B H5B 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.372(7) . ?
C23A H23A 0.9500 . ?
C22B H22B 0.9500 . ?
C41A H41A 0.9500 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 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
O2A Co1A N2A 177.16(15) . . ?
O2A Co1A N1A 88.57(15) . . ?
O2A Co1A N3A 91.00(15) . . ?
O2A Co1A N4A 90.71(15) . . ?
O1A Co1A O2A 88.05(15) . . ?
O1A Co1A N2A 94.75(15) . . ?
O1A Co1A N1A 96.19(16) . . ?
O1A Co1A N3A 95.65(16) . . ?
O1A Co1A N4A 178.37(15) . . ?
N2A Co1A N1A 90.69(15) . . ?
N2A Co1A N3A 89.16(15) . . ?
N2A Co1A N4A 86.49(15) . . ?
N3A Co1A N1A 168.12(16) . . ?
N4A Co1A N1A 84.84(15) . . ?
N4A Co1A N3A 83.30(16) . . ?
O1B Co1B N4B 89.20(14) . . ?
O1B Co1B N3B 91.35(15) . . ?
O1B Co1B N2B 175.90(15) . . ?
O1B Co1B N1B 87.95(16) . . ?
N4B Co1B N3B 83.05(16) . . ?
N4B Co1B N2B 86.72(15) . . ?
N4B Co1B N1B 84.47(15) . . ?
O2B Co1B O1B 88.04(16) . . ?
O2B Co1B N4B 177.23(17) . . ?
O2B Co1B N3B 97.23(17) . . ?
O2B Co1B N2B 96.05(16) . . ?
O2B Co1B N1B 95.20(17) . . ?
N2B Co1B N3B 88.45(16) . . ?
N2B Co1B N1B 91.36(17) . . ?
N1B Co1B N3B 167.51(17) . . ?
C1B O1B Co1B 109.4(3) . . ?
C2A O2A Co1A 109.0(3) . . ?
C1A O1A Co1A 109.7(3) . . ?
C13B N4B Co1B 110.2(3) . . ?
C13B N4B C19B 111.2(4) . . ?
C12B N4B Co1B 107.2(3) . . ?
C12B N4B C13B 112.2(4) . . ?
C12B N4B C19B 109.5(4) . . ?
C19B N4B Co1B 106.3(3) . . ?
C20B N3B Co1B 110.7(3) . . ?
C20B N3B C24B 117.1(5) . . ?
C24B N3B Co1B 132.1(4) . . ?
C20A N2A Co1A 115.1(3) . . ?
C24A N2A Co1A 126.2(3) . . ?
C24A N2A C20A 118.5(4) . . ?
C11A N1A Co1A 109.9(3) . . ?
C11A N1A C7A 118.5(4) . . ?
C7A N1A Co1A 131.5(3) . . ?
C2B O2B Co1B 109.9(3) . . ?
C14A N3A Co1A 110.5(3) . . ?
C14A N3A C18A 117.3(4) . . ?
C18A N3A Co1A 132.2(4) . . ?
C13A N4A Co1A 105.4(3) . . ?
C13A N4A C19A 111.0(4) . . ?
C13A N4A C12A 110.1(4) . . ?
C19A N4A Co1A 110.4(3) . . ?
C12A N4A Co1A 106.8(3) . . ?
C12A N4A C19A 112.7(4) . . ?
C14B N2B Co1B 113.8(3) . . ?
C14B N2B C18B 118.8(4) . . ?
C18B N2B Co1B 127.3(3) . . ?
C11B N1B Co1B 111.7(3) . . ?
C7B N1B Co1B 130.0(4) . . ?
C7B N1B C11B 118.3(5) . . ?
C34A C33A B1 118.8(4) . . ?
C38A C33A C34A 114.8(4) . . ?
C38A C33A B1 126.2(4) . . ?
C16B C17B H17B 119.9 . . ?
C18B C17B H17B 119.9 . . ?
C18B C17B C16B 120.2(5) . . ?
C32B C27B B2 124.8(4) . . ?
C28B C27B C32B 114.1(4) . . ?
C28B C27B B2 120.1(4) . . ?
C27B C32B H32B 118.3 . . ?
C31B C32B C27B 123.4(5) . . ?
C31B C32B H32B 118.3 . . ?
C43B C42B H42B 120.8 . . ?
C43B C42B C41B 118.3(5) . . ?
C41B C42B H42B 120.8 . . ?
C32B C31B H31B 120.1 . . ?
C30B C31B C32B 119.8(5) . . ?
C30B C31B H31B 120.1 . . ?
C45A C46A H46A 118.6 . . ?
C45A C46A C47A 122.8(5) . . ?
C47A C46A H46A 118.6 . . ?
N2A C20A C21A 122.2(4) . . ?
N2A C20A C19A 115.4(4) . . ?
C21A C20A C19A 122.4(4) . . ?
C33B C38B H38B 118.4 . . ?
C37B C38B H38B 118.4 . . ?
C37B C38B C33B 123.2(4) . . ?
C42B C43B H43B 119.4 . . ?
C42B C43B C44B 121.2(5) . . ?
C44B C43B H43B 119.4 . . ?
C28A C27A B1 120.1(4) . . ?
C30A C27A C28A 114.1(4) . . ?
C30A C27A B1 125.8(4) . . ?
O2B C2B C1B 116.7(5) . . ?
O2B C2B C3B 123.2(6) . . ?
C3B C2B C1B 120.0(6) . . ?
C28A C29A H29A 120.1 . . ?
C28A C29A C32A 119.9(5) . . ?
C32A C29A H29A 120.1 . . ?
N4B C13B H13A 109.1 . . ?
N4B C13B H13B 109.1 . . ?
N4B C13B C14B 112.7(4) . . ?
H13A C13B H13B 107.8 . . ?
C14B C13B H13A 109.1 . . ?
C14B C13B H13B 109.1 . . ?
N2A C24A H24A 118.9 . . ?
N2A C24A C23A 122.2(5) . . ?
C23A C24A H24A 118.9 . . ?
C17B C16B H16B 120.7 . . ?
C17B C16B C15B 118.6(5) . . ?
C15B C16B H16B 120.7 . . ?
C43B C44B H44B 119.0 . . ?
C43B C44B C39B 122.1(5) . . ?
C39B C44B H44B 119.0 . . ?
C20A C21A H21A 120.4 . . ?
C20A C21A C22A 119.2(5) . . ?
C22A C21A H21A 120.4 . . ?
C27A C28A H28A 118.2 . . ?
C29A C28A C27A 123.6(4) . . ?
C29A C28A H28A 118.2 . . ?
C38B C33B B2 119.5(4) . . ?
C34B C33B C38B 115.1(4) . . ?
C34B C33B B2 125.3(4) . . ?
C46A C45A C50A 114.9(4) . . ?
C46A C45A B1 121.4(4) . . ?
C50A C45A B1 123.7(4) . . ?
C14A C15A H15A 120.5 . . ?
C14A C15A C16A 119.1(5) . . ?
C16A C15A H15A 120.5 . . ?
C50B C45B H45B 118.3 . . ?
C46B C45B H45B 118.3 . . ?
C46B C45B C50B 123.4(4) . . ?
C44B C39B B2 122.8(4) . . ?
C40B C39B C44B 114.9(4) . . ?
C40B C39B B2 122.2(4) . . ?
C33A C34A H34A 118.4 . . ?
C35A C34A C33A 123.3(5) . . ?
C35A C34A H34A 118.4 . . ?
C33A C38A H38A 118.6 . . ?
C37A C38A C33A 122.8(4) . . ?
C37A C38A H38A 118.6 . . ?
C43A C44A H44A 118.9 . . ?
C43A C44A C39A 122.2(6) . . ?
C39A C44A H44A 118.9 . . ?
C50B C49B H49B 119.1 . . ?
C48B C49B H49B 119.1 . . ?
C48B C49B C50B 121.9(4) . . ?
C38B C37B H37B 119.9 . . ?
C36B C37B C38B 120.2(4) . . ?
C36B C37B H37B 119.9 . . ?
O1B C1B C2B 115.8(5) . . ?
O1B C1B C6B 124.5(5) . . ?
C6B C1B C2B 119.7(5) . . ?
N3B C20B C19B 115.0(4) . . ?
N3B C20B C21B 124.6(5) . . ?
C21B C20B C19B 120.4(5) . . ?
C27A C30A H30A 118.3 . . ?
C31A C30A C27A 123.5(5) . . ?
C31A C30A H30A 118.3 . . ?
N3A C14A C15A 123.6(4) . . ?
N3A C14A C13A 115.0(4) . . ?
C15A C14A C13A 121.4(4) . . ?
C37B C36B H36B 120.7 . . ?
C37B C36B C35B 118.5(4) . . ?
C35B C36B H36B 120.7 . . ?
C45B C50B C49B 115.4(4) . . ?
C45B C50B B2 120.5(4) . . ?
C49B C50B B2 124.0(4) . . ?
N4A C13A C14A 108.3(3) . . ?
N4A C13A H13C 110.0 . . ?
N4A C13A H13D 110.0 . . ?
C14A C13A H13C 110.0 . . ?
C14A C13A H13D 110.0 . . ?
H13C C13A H13D 108.4 . . ?
N1B C11B C12B 115.3(4) . . ?
N1B C11B C10B 122.8(5) . . ?
C10B C11B C12B 121.9(5) . . ?
N4B C12B C11B 110.0(4) . . ?
N4B C12B H12A 109.7 . . ?
N4B C12B H12B 109.7 . . ?
C11B C12B H12A 109.7 . . ?
C11B C12B H12B 109.7 . . ?
H12A C12B H12B 108.2 . . ?
N1A C11A C10A 122.4(5) . . ?
N1A C11A C12A 116.7(4) . . ?
C10A C11A C12A 120.7(4) . . ?
C45B C46B H46B 120.1 . . ?
C47B C46B C45B 119.8(5) . . ?
C47B C46B H46B 120.1 . . ?
N2B C14B C13B 116.5(4) . . ?
N2B C14B C15B 122.6(5) . . ?
C15B C14B C13B 120.9(4) . . ?
C31B C30B H30B 120.1 . . ?
C31B C30B C29B 119.8(4) . . ?
C29B C30B H30B 120.1 . . ?
N4A C19A C20A 112.4(4) . . ?
N4A C19A H19C 109.1 . . ?
N4A C19A H19D 109.1 . . ?
C20A C19A H19C 109.1 . . ?
C20A C19A H19D 109.1 . . ?
H19C C19A H19D 107.9 . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A C11A 119.6(5) . . ?
C9A C10A H10A 120.2 . . ?
C44A C43A H43A 119.6 . . ?
C42A C43A C44A 120.7(6) . . ?
C42A C43A H43A 119.6 . . ?
C37A C36A H36A 120.4 . . ?
C35A C36A H36A 120.4 . . ?
C35A C36A C37A 119.2(5) . . ?
C36B C35B H35B 119.7 . . ?
C36B C35B C34B 120.7(5) . . ?
C34B C35B H35B 119.7 . . ?
C29A C32A H32A 120.6 . . ?
C31A C32A C29A 118.8(4) . . ?
C31A C32A H32A 120.6 . . ?
C18A C17A H17A 118.8 . . ?
C16A C17A H17A 118.8 . . ?
C16A C17A C18A 122.4(5) . . ?
N1A C7A C25A 121.4(5) . . ?
N1A C7A C8A 119.6(5) . . ?
C8A C7A C25A 119.0(5) . . ?
C49B C48B H48B 119.7 . . ?
C47B C48B C49B 120.7(4) . . ?
C47B C48B H48B 119.7 . . ?
C46A C47A H47A 120.1 . . ?
C48A C47A C46A 119.8(5) . . ?
C48A C47A H47A 120.1 . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B C2B 120.2(7) . . ?
C4B C3B H3B 119.9 . . ?
O2A C2A C1A 116.9(5) . . ?
O2A C2A C3A 123.6(5) . . ?
C3A C2A C1A 119.5(5) . . ?
C33B C34B H34B 118.9 . . ?
C35B C34B C33B 122.3(4) . . ?
C35B C34B H34B 118.9 . . ?
C10A C9A H9A 120.9 . . ?
C8A C9A C10A 118.1(5) . . ?
C8A C9A H9A 120.9 . . ?
N2B C18B C17B 120.7(5) . . ?
N2B C18B H18B 119.7 . . ?
N2B C18B C26C 122.1(8) . . ?
C17B C18B H18B 119.7 . . ?
C17B C18B C26C 115.6(8) . . ?
N3B C24B C23B 119.5(5) . . ?
N3B C24B C25B 121.6(5) . . ?
C23B C24B C25B 118.9(5) . . ?
C45A C50A H50A 118.5 . . ?
C49A C50A C45A 123.0(4) . . ?
C49A C50A H50A 118.5 . . ?
N3A C18A C17A 119.8(5) . . ?
N3A C18A C26A 121.2(5) . . ?
C17A C18A C26A 119.0(4) . . ?
N4B C19B H19A 110.1 . . ?
N4B C19B H19B 110.1 . . ?
C20B C19B N4B 107.9(4) . . ?
C20B C19B H19A 110.1 . . ?
C20B C19B H19B 110.1 . . ?
H19A C19B H19B 108.4 . . ?
C38A C37A H37A 120.1 . . ?
C36A C37A C38A 119.7(5) . . ?
C36A C37A H37A 120.1 . . ?
C42B C41B H41B 119.8 . . ?
C40B C41B C42B 120.3(5) . . ?
C40B C41B H41B 119.8 . . ?
C16B C15B H15B 120.4 . . ?
C14B C15B C16B 119.2(5) . . ?
C14B C15B H15B 120.4 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(5) . . ?
C32A C31A H31A 119.9 . . ?
C39B C40B H40B 118.4 . . ?
C41B C40B C39B 123.2(5) . . ?
C41B C40B H40B 118.4 . . ?
C15A C16A H16A 121.1 . . ?
C17A C16A C15A 117.9(5) . . ?
C17A C16A H16A 121.1 . . ?
C27B C28B H28B 118.3 . . ?
C29B C28B C27B 123.5(5) . . ?
C29B C28B H28B 118.3 . . ?
C24B C23B H23B 119.4 . . ?
C22B C23B C24B 121.3(5) . . ?
C22B C23B H23B 119.4 . . ?
C21A C22A H22A 120.6 . . ?
C21A C22A C23A 118.8(5) . . ?
C23A C22A H22A 120.6 . . ?
C30B C29B C28B 119.4(5) . . ?
C30B C29B H29B 120.3 . . ?
C28B C29B H29B 120.3 . . ?
C50A C49A H49A 119.9 . . ?
C48A C49A C50A 120.3(5) . . ?
C48A C49A H49A 119.9 . . ?
N4A C12A H12C 109.9 . . ?
N4A C12A H12D 109.9 . . ?
C11A C12A N4A 109.1(4) . . ?
C11A C12A H12C 109.9 . . ?
C11A C12A H12D 109.9 . . ?
H12C C12A H12D 108.3 . . ?
C7A C25A H25D 109.5 . . ?
C7A C25A H25E 109.5 . . ?
C7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B H9B 120.7 . . ?
C8B C9B C10B 118.6(6) . . ?
C11B C10B C9B 118.2(6) . . ?
C11B C10B H10B 120.9 . . ?
C9B C10B H10B 120.9 . . ?
C46B C47B C48B 118.7(4) . . ?
C46B C47B H47B 120.7 . . ?
C48B C47B H47B 120.7 . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B C3B 119.6(6) . . ?
C5B C4B H4B 120.2 . . ?
C44A C39A B1 120.8(4) . . ?
C40A C39A C44A 114.9(4) . . ?
C40A C39A B1 123.6(5) . . ?
O1A C1A C2A 116.2(4) . . ?
O1A C1A C6A 123.3(5) . . ?
C6A C1A C2A 120.4(5) . . ?
C1A C6A H6A 120.1 . . ?
C1A C6A C5A 119.7(6) . . ?
C5A C6A H6A 120.1 . . ?
C47A C48A C49A 119.2(5) . . ?
C47A C48A H48A 120.4 . . ?
C49A C48A H48A 120.4 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.1(6) . . ?
C4A C3A H3A 120.0 . . ?
C1B C6B H6B 120.6 . . ?
C1B C6B C5B 118.9(7) . . ?
C5B C6B H6B 120.6 . . ?
C3A C4A H4A 119.8 . . ?
C3A C4A C5A 120.4(6) . . ?
C5A C4A H4A 119.8 . . ?
C9B C8B H8B 119.1 . . ?
C9B C8B C7B 121.9(7) . . ?
C7B C8B H8B 119.1 . . ?
N1B C7B C8B 120.2(6) . . ?
N1B C7B H7B 119.9 . . ?
N1B C7B C26B 121.8(6) . . ?
C8B C7B H7B 119.9 . . ?
C8B C7B C26B 117.4(6) . . ?
C34A C35A C36A 120.1(5) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C39A C40A H40A 118.6 . . ?
C41A C40A C39A 122.8(5) . . ?
C41A C40A H40A 118.6 . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A C6A 119.8(6) . . ?
C4A C5A H5A 120.1 . . ?
C43A C42A H42A 120.4 . . ?
C43A C42A C41A 119.2(5) . . ?
C41A C42A H42A 120.4 . . ?
C7A C8A H8A 119.1 . . ?
C9A C8A C7A 121.8(5) . . ?
C9A C8A H8A 119.1 . . ?
C27B B2 C33B 103.0(3) . . ?
C27B B2 C39B 113.2(4) . . ?
C27B B2 C50B 114.0(4) . . ?
C33B B2 C39B 109.8(3) . . ?
C33B B2 C50B 110.7(4) . . ?
C39B B2 C50B 106.2(3) . . ?
C24B C25B H25A 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C24B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C18A C26A H26G 109.5 . . ?
C18A C26A H26H 109.5 . . ?
C18A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C4B C5B C6B 121.5(6) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C20B C21B H21B 120.7 . . ?
C20B C21B C22B 118.5(6) . . ?
C22B C21B H21B 120.7 . . ?
C24A C23A C22A 119.1(5) . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C23B C22B C21B 119.0(6) . . ?
C23B C22B H22B 120.5 . . ?
C21B C22B H22B 120.5 . . ?
C33A B1 C45A 110.2(3) . . ?
C27A B1 C33A 111.4(4) . . ?
C27A B1 C45A 107.0(3) . . ?
C27A B1 C39A 113.6(4) . . ?
C39A B1 C33A 102.6(3) . . ?
C39A B1 C45A 112.0(4) . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A C40A 120.1(6) . . ?
C42A C41A H41A 120.0 . . ?
C7B C26B H26A 109.5 . . ?
C7B C26B H26B 109.5 . . ?
C7B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B C26C H26D 109.5 . . ?
C18B C26C H26E 109.5 . . ?
C18B C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 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
Co1A O2A C2A C1A -3.5(5) . . . . ?
Co1A O2A C2A C3A 176.6(4) . . . . ?
Co1A O1A C1A C2A 1.1(5) . . . . ?
Co1A O1A C1A C6A -178.7(4) . . . . ?
Co1A N2A C20A C21A -176.0(4) . . . . ?
Co1A N2A C20A C19A 3.6(5) . . . . ?
Co1A N2A C24A C23A 175.5(4) . . . . ?
Co1A N1A C11A C10A -177.7(4) . . . . ?
Co1A N1A C11A C12A 6.9(5) . . . . ?
Co1A N1A C7A C25A -4.0(7) . . . . ?
Co1A N1A C7A C8A 177.3(4) . . . . ?
Co1A N3A C14A C15A 177.2(4) . . . . ?
Co1A N3A C14A C13A -3.3(5) . . . . ?
Co1A N3A C18A C17A -178.4(3) . . . . ?
Co1A N3A C18A C26A 1.7(7) . . . . ?
Co1A N4A C13A C14A -44.0(4) . . . . ?
Co1A N4A C19A C20A -2.8(5) . . . . ?
Co1A N4A C12A C11A 37.9(4) . . . . ?
Co1B O1B C1B C2B 3.2(5) . . . . ?
Co1B O1B C1B C6B -177.8(4) . . . . ?
Co1B N4B C13B C14B 0.9(5) . . . . ?
Co1B N4B C12B C11B -35.3(4) . . . . ?
Co1B N4B C19B C20B 43.7(4) . . . . ?
Co1B N3B C20B C19B 3.7(5) . . . . ?
Co1B N3B C20B C21B -177.7(4) . . . . ?
Co1B N3B C24B C23B 178.2(3) . . . . ?
Co1B N3B C24B C25B -1.3(8) . . . . ?
Co1B O2B C2B C1B -1.4(6) . . . . ?
Co1B O2B C2B C3B -178.7(4) . . . . ?
Co1B N2B C14B C13B -3.4(5) . . . . ?
Co1B N2B C14B C15B 175.7(4) . . . . ?
Co1B N2B C18B C17B -174.9(4) . . . . ?
Co1B N2B C18B C26C 20.2(14) . . . . ?
Co1B N1B C11B C12B -0.2(5) . . . . ?
Co1B N1B C11B C10B -178.2(4) . . . . ?
Co1B N1B C7B C8B 177.6(5) . . . . ?
Co1B N1B C7B C26B -11.3(10) . . . . ?
O1B Co1B O2B C2B 2.6(4) . . . . ?
O1B C1B C6B C5B -176.3(5) . . . . ?
O2A Co1A O1A C1A -2.5(3) . . . . ?
O2A C2A C1A O1A 1.6(7) . . . . ?
O2A C2A C1A C6A -178.5(5) . . . . ?
O2A C2A C3A C4A 177.7(5) . . . . ?
O1A Co1A O2A C2A 3.3(3) . . . . ?
O1A C1A C6A C5A 179.4(5) . . . . ?
N4B Co1B O1B C1B 176.5(3) . . . . ?
N4B C13B C14B N2B 1.6(6) . . . . ?
N4B C13B C14B C15B -177.5(4) . . . . ?
N3B Co1B O1B C1B -100.4(3) . . . . ?
N3B Co1B O2B C2B 93.7(4) . . . . ?
N3B C20B C19B N4B -31.3(6) . . . . ?
N3B C20B C21B C22B 0.0(9) . . . . ?
N3B C24B C23B C22B -2.8(8) . . . . ?
N2A Co1A O1A C1A 177.1(3) . . . . ?
N2A C20A C21A C22A -0.7(7) . . . . ?
N2A C20A C19A N4A -0.4(6) . . . . ?
N2A C24A C23A C22A 0.9(8) . . . . ?
N1A Co1A O2A C2A -93.0(3) . . . . ?
N1A Co1A O1A C1A 85.9(3) . . . . ?
N1A C11A C10A C9A 0.5(8) . . . . ?
N1A C11A C12A N4A -30.2(6) . . . . ?
N1A C7A C8A C9A -1.1(8) . . . . ?
O2B Co1B O1B C1B -3.2(3) . . . . ?
O2B C2B C1B O1B -1.3(7) . . . . ?
O2B C2B C1B C6B 179.7(5) . . . . ?
O2B C2B C3B C4B 178.8(5) . . . . ?
N3A Co1A O2A C2A 98.9(3) . . . . ?
N3A Co1A O1A C1A -93.3(3) . . . . ?
N3A C14A C13A N4A 31.6(6) . . . . ?
N4A Co1A O2A C2A -177.8(3) . . . . ?
N2B Co1B O2B C2B -177.1(4) . . . . ?
N2B C14B C15B C16B 0.5(7) . . . . ?
N1B Co1B O1B C1B 92.1(3) . . . . ?
N1B Co1B O2B C2B -85.2(4) . . . . ?
N1B C11B C12B N4B 23.8(6) . . . . ?
N1B C11B C10B C9B 0.7(8) . . . . ?
C33A C34A C35A C36A -1.3(9) . . . . ?
C33A C38A C37A C36A -1.6(8) . . . . ?
C17B C16B C15B C14B 0.2(7) . . . . ?
C27B C32B C31B C30B -0.1(7) . . . . ?
C27B C28B C29B C30B 0.1(8) . . . . ?
C32B C27B C28B C29B 1.3(7) . . . . ?
C32B C27B B2 C33B -107.6(5) . . . . ?
C32B C27B B2 C39B 11.0(6) . . . . ?
C32B C27B B2 C50B 132.4(4) . . . . ?
C32B C31B C30B C29B 1.6(8) . . . . ?
C42B C43B C44B C39B -0.3(7) . . . . ?
C42B C41B C40B C39B -0.8(7) . . . . ?
C31B C30B C29B C28B -1.6(8) . . . . ?
C46A C45A C50A C49A -1.1(6) . . . . ?
C46A C45A B1 C33A 162.4(4) . . . . ?
C46A C45A B1 C27A -76.2(5) . . . . ?
C46A C45A B1 C39A 48.9(5) . . . . ?
C46A C47A C48A C49A -1.1(8) . . . . ?
C20A N2A C24A C23A -1.0(7) . . . . ?
C20A C21A C22A C23A 0.6(7) . . . . ?
C38B C33B C34B C35B -0.8(6) . . . . ?
C38B C33B B2 C27B 50.0(5) . . . . ?
C38B C33B B2 C39B -70.9(5) . . . . ?
C38B C33B B2 C50B 172.2(4) . . . . ?
C38B C37B C36B C35B -0.3(7) . . . . ?
C43B C42B C41B C40B -0.5(7) . . . . ?
C43B C44B C39B C40B -0.9(6) . . . . ?
C43B C44B C39B B2 -179.0(4) . . . . ?
C27A C30A C31A C32A -0.1(7) . . . . ?
C2B C1B C6B C5B 2.7(8) . . . . ?
C2B C3B C4B C5B 0.0(9) . . . . ?
C29A C32A C31A C30A 1.0(7) . . . . ?
C13B N4B C12B C11B 85.8(5) . . . . ?
C13B N4B C19B C20B -76.2(5) . . . . ?
C13B C14B C15B C16B 179.5(4) . . . . ?
C24A N2A C20A C21A 0.9(7) . . . . ?
C24A N2A C20A C19A -179.5(4) . . . . ?
C16B C17B C18B N2B -1.2(9) . . . . ?
C16B C17B C18B C26C 164.6(12) . . . . ?
C44B C39B C40B C41B 1.5(6) . . . . ?
C44B C39B B2 C27B -132.1(4) . . . . ?
C44B C39B B2 C33B -17.6(5) . . . . ?
C44B C39B B2 C50B 102.1(4) . . . . ?
C21A C20A C19A N4A 179.1(4) . . . . ?
C21A C22A C23A C24A -0.7(7) . . . . ?
C28A C27A C30A C31A -1.2(6) . . . . ?
C28A C27A B1 C33A 60.1(5) . . . . ?
C28A C27A B1 C45A -60.5(5) . . . . ?
C28A C27A B1 C39A 175.4(4) . . . . ?
C28A C29A C32A C31A -0.3(7) . . . . ?
C33B C38B C37B C36B -1.1(7) . . . . ?
C45A C46A C47A C48A -1.5(8) . . . . ?
C45A C50A C49A C48A -1.3(7) . . . . ?
C15A C14A C13A N4A -148.8(4) . . . . ?
C45B C50B B2 C27B 179.5(4) . . . . ?
C45B C50B B2 C33B 63.9(5) . . . . ?
C45B C50B B2 C39B -55.2(5) . . . . ?
C45B C46B C47B C48B -0.1(7) . . . . ?
C34A C33A C38A C37A 0.1(7) . . . . ?
C34A C33A B1 C27A 177.1(4) . . . . ?
C34A C33A B1 C45A -64.2(5) . . . . ?
C34A C33A B1 C39A 55.3(5) . . . . ?
C38A C33A C34A C35A 1.3(7) . . . . ?
C38A C33A B1 C27A 1.9(6) . . . . ?
C38A C33A B1 C45A 120.6(4) . . . . ?
C38A C33A B1 C39A -120.0(5) . . . . ?
C44A C43A C42A C41A -1.1(9) . . . . ?
C44A C39A C40A C41A -0.4(8) . . . . ?
C44A C39A B1 C33A 68.0(5) . . . . ?
C44A C39A B1 C27A -52.4(6) . . . . ?
C44A C39A B1 C45A -173.8(4) . . . . ?
C49B C50B B2 C27B -1.9(6) . . . . ?
C49B C50B B2 C33B -117.4(4) . . . . ?
C49B C50B B2 C39B 123.4(4) . . . . ?
C49B C48B C47B C46B 1.6(7) . . . . ?
C37B C38B C33B C34B 1.7(7) . . . . ?
C37B C38B C33B B2 -174.4(4) . . . . ?
C37B C36B C35B C34B 1.1(7) . . . . ?
C1B C2B C3B C4B 1.5(8) . . . . ?
C1B C6B C5B C4B -1.2(9) . . . . ?
C20B N3B C24B C23B 2.6(7) . . . . ?
C20B N3B C24B C25B -176.8(5) . . . . ?
C20B C21B C22B C23B 0.0(9) . . . . ?
C30A C27A C28A C29A 1.9(6) . . . . ?
C30A C27A B1 C33A -120.5(4) . . . . ?
C30A C27A B1 C45A 118.9(4) . . . . ?
C30A C27A B1 C39A -5.2(6) . . . . ?
C14A N3A C18A C17A -2.2(7) . . . . ?
C14A N3A C18A C26A 177.9(5) . . . . ?
C14A C15A C16A C17A -0.9(8) . . . . ?
C36B C35B C34B C33B -0.5(7) . . . . ?
C50B C45B C46B C47B -2.0(7) . . . . ?
C50B C49B C48B C47B -1.0(7) . . . . ?
C13A N4A C19A C20A -119.4(4) . . . . ?
C13A N4A C12A C11A 151.9(4) . . . . ?
C11B N1B C7B C8B -1.9(9) . . . . ?
C11B N1B C7B C26B 169.2(7) . . . . ?
C12B N4B C13B C14B -118.5(4) . . . . ?
C12B N4B C19B C20B 159.2(4) . . . . ?
C12B C11B C10B C9B -177.2(5) . . . . ?
C11A N1A C7A C25A 179.2(5) . . . . ?
C11A N1A C7A C8A 0.4(7) . . . . ?
C11A C10A C9A C8A -1.2(8) . . . . ?
C46B C45B C50B C49B 2.5(6) . . . . ?
C46B C45B C50B B2 -178.7(4) . . . . ?
C14B N2B C18B C17B 1.8(8) . . . . ?
C14B N2B C18B C26C -163.0(12) . . . . ?
C19A N4A C13A C14A 75.6(5) . . . . ?
C19A N4A C12A C11A -83.5(5) . . . . ?
C19A C20A C21A C22A 179.7(4) . . . . ?
C10A C11A C12A N4A 154.3(4) . . . . ?
C10A C9A C8A C7A 1.5(8) . . . . ?
C43A C44A C39A C40A -0.8(7) . . . . ?
C43A C44A C39A B1 -171.6(5) . . . . ?
C43A C42A C41A C40A -0.1(9) . . . . ?
C32A C29A C28A C27A -1.2(7) . . . . ?
C7A N1A C11A C10A -0.1(7) . . . . ?
C7A N1A C11A C12A -175.6(4) . . . . ?
C48B C49B C50B C45B -1.0(6) . . . . ?
C48B C49B C50B B2 -179.7(4) . . . . ?
C47A C46A C45A C50A 2.5(7) . . . . ?
C47A C46A C45A B1 -178.8(4) . . . . ?
C3B C2B C1B O1B 176.1(5) . . . . ?
C3B C2B C1B C6B -2.9(8) . . . . ?
C3B C4B C5B C6B -0.2(9) . . . . ?
C2A C1A C6A C5A -0.4(8) . . . . ?
C2A C3A C4A C5A 2.1(8) . . . . ?
C34B C33B B2 C27B -125.7(4) . . . . ?
C34B C33B B2 C39B 113.4(5) . . . . ?
C34B C33B B2 C50B -3.5(6) . . . . ?
C18B N2B C14B C13B 179.5(4) . . . . ?
C18B N2B C14B C15B -1.5(7) . . . . ?
C18B C17B C16B C15B 0.2(8) . . . . ?
C24B N3B C20B C19B -179.8(4) . . . . ?
C24B N3B C20B C21B -1.3(7) . . . . ?
C24B C23B C22B C21B 1.5(9) . . . . ?
C50A C45A B1 C33A -18.9(6) . . . . ?
C50A C45A B1 C27A 102.4(5) . . . . ?
C50A C45A B1 C39A -132.5(4) . . . . ?
C50A C49A C48A C47A 2.4(7) . . . . ?
C18A N3A C14A C15A 0.2(7) . . . . ?
C18A N3A C14A C13A 179.8(4) . . . . ?
C18A C17A C16A C15A -1.1(8) . . . . ?
C19B N4B C13B C14B 118.5(4) . . . . ?
C19B N4B C12B C11B -150.3(4) . . . . ?
C19B C20B C21B C22B 178.4(5) . . . . ?
C37A C36A C35A C34A -0.3(8) . . . . ?
C41B C42B C43B C44B 1.0(7) . . . . ?
C40B C39B B2 C27B 49.9(5) . . . . ?
C40B C39B B2 C33B 164.5(4) . . . . ?
C40B C39B B2 C50B -75.8(5) . . . . ?
C16A C15A C14A N3A 1.4(8) . . . . ?
C16A C15A C14A C13A -178.2(5) . . . . ?
C16A C17A C18A N3A 2.7(8) . . . . ?
C16A C17A C18A C26A -177.3(5) . . . . ?
C28B C27B C32B C31B -1.3(7) . . . . ?
C28B C27B B2 C33B 60.1(5) . . . . ?
C28B C27B B2 C39B 178.7(4) . . . . ?
C28B C27B B2 C50B -59.8(5) . . . . ?
C12A N4A C13A C14A -158.9(4) . . . . ?
C12A N4A C19A C20A 116.5(4) . . . . ?
C12A C11A C10A C9A 175.8(5) . . . . ?
C25A C7A C8A C9A -179.9(5) . . . . ?
C9B C8B C7B N1B 0.3(11) . . . . ?
C9B C8B C7B C26B -171.1(7) . . . . ?
C10B C11B C12B N4B -158.2(4) . . . . ?
C10B C9B C8B C7B 1.8(11) . . . . ?
C39A C44A C43A C42A 1.6(8) . . . . ?
C39A C40A C41A C42A 0.9(9) . . . . ?
C1A C2A C3A C4A -2.2(7) . . . . ?
C1A C6A C5A C4A 0.2(8) . . . . ?
C3A C2A C1A O1A -178.4(4) . . . . ?
C3A C2A C1A C6A 1.4(7) . . . . ?
C3A C4A C5A C6A -1.1(9) . . . . ?
C8B C9B C10B C11B -2.3(9) . . . . ?
C7B N1B C11B C12B 179.4(5) . . . . ?
C7B N1B C11B C10B 1.4(7) . . . . ?
C35A C36A C37A C38A 1.7(8) . . . . ?
C40A C39A B1 C33A -102.0(5) . . . . ?
C40A C39A B1 C27A 137.6(5) . . . . ?
C40A C39A B1 C45A 16.2(6) . . . . ?
B2 C27B C32B C31B 167.1(4) . . . . ?
B2 C27B C28B C29B -167.7(5) . . . . ?
B2 C33B C34B C35B 175.0(4) . . . . ?
B2 C39B C40B C41B 179.6(4) . . . . ?
C25B C24B C23B C22B 176.6(5) . . . . ?
C21B C20B C19B N4B 150.1(5) . . . . ?
B1 C33A C34A C35A -174.5(5) . . . . ?
B1 C33A C38A C37A 175.6(4) . . . . ?
B1 C27A C28A C29A -178.7(4) . . . . ?
B1 C27A C30A C31A 179.3(4) . . . . ?
B1 C45A C50A C49A -179.8(4) . . . . ?
B1 C39A C40A C41A 170.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.558(14)
2 0.442(14)

####################################################################### 
# 
# 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_zz1-006-dcm-hex-200k-x
_database_code_depnum_ccdc_archive 'CCDC 2287384'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C50 H46 B Co N4 O2'
_chemical_formula_weight         804.65
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   29.760(6)
_cell_length_b                   9.890(2)
_cell_length_c                   27.660(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8141(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    201.34(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.4320
_exptl_absorpt_correction_T_min  0.3325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   
;
XDS does not report the values of _exptl_absorpt_correction_T_min and
_exptl_absorpt_correction_T_max.  Even though the data was processed by XDS
the values of the absorption corrections reported by SADABS are reported.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like flakes'
_exptl_crystal_F_000             3376
_exptl_crystal_recrystallization_method 
'grown by solvent diffusion of hexane into dichloromethane'
_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            154945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.234
_diffrn_reflns_theta_min         1.369
_diffrn_ambient_temperature      201.34(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                13715
_reflns_number_total             19993
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.459(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         19993
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.011
_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)+(0.0726P)²+0.3833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.541(14)
 0.459(14)
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
3. Restrained distances
 C18B-C26C
 1.5 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C5B) = Uanis(C4B)
5. Others
 Sof(H7B)=Sof(C26C)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(H18B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C13B(H13A,H13B), C13A(H13C,H13D), C12B(H12A,H12B), C19A(H19C,H19D), C19B(H19A,
 H19B), C12A(H12C,H12D)
6.b Aromatic/amide H refined with riding coordinates:
 C17B(H17B), C32B(H32B), C42B(H42B), C31B(H31B), C46A(H46A), C38B(H38B),
 C43B(H43B), C29A(H29A), C24A(H24A), C16B(H16B), C44B(H44B), C21A(H21A),
 C28A(H28A), C15A(H15A), C45B(H45B), C34A(H34A), C38A(H38A), C44A(H44A),
 C49B(H49B), C37B(H37B), C30A(H30A), C36B(H36B), C46B(H46B), C30B(H30B),
 C10A(H10A), C43A(H43A), C36A(H36A), C35B(H35B), C32A(H32A), C17A(H17A),
 C48B(H48B), C47A(H47A), C3B(H3B), C34B(H34B), C9A(H9A), C18B(H18B), C50A(H50A),
  C37A(H37A), C41B(H41B), C15B(H15B), C31A(H31A), C40B(H40B), C16A(H16A),
 C28B(H28B), C23B(H23B), C22A(H22A), C29B(H29B), C49A(H49A), C9B(H9B),
 C10B(H10B), C47B(H47B), C4B(H4B), C6A(H6A), C48A(H48A), C3A(H3A), C6B(H6B),
 C4A(H4A), C8B(H8B), C7B(H7B), C35A(H35A), C40A(H40A), C5A(H5A), C42A(H42A),
 C8A(H8A), C5B(H5B), C21B(H21B), C23A(H23A), C22B(H22B), C41A(H41A)
6.c Idealised Me refined as rotating group:
 C25A(H25D,H25E,H25F), C25B(H25A,H25B,H25C), C26A(H26G,H26H,H26I), C26B(H26A,
 H26B,H26C), C26C(H26D,H26E,H26F)
;
_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
Co1A Co 0.47623(2) 0.46610(6) 0.39409(2) 0.05705(15) Uani 1 1 d . . . . .
Co1B Co 0.27049(2) 0.52367(6) 0.60531(2) 0.05914(15) Uani 1 1 d . . . . .
O1B O 0.26507(11) 0.6726(3) 0.56344(13) 0.0666(8) Uani 1 1 d . . . . .
O2A O 0.47966(11) 0.3173(3) 0.43629(13) 0.0674(8) Uani 1 1 d . . . . .
O1A O 0.43393(11) 0.3705(3) 0.35841(13) 0.0724(9) Uani 1 1 d . . . . .
N4B N 0.22594(11) 0.4272(4) 0.56706(12) 0.0541(8) Uani 1 1 d . . . . .
N3B N 0.31416(12) 0.4310(4) 0.55968(15) 0.0658(10) Uani 1 1 d . . . . .
N2A N 0.47530(11) 0.6223(4) 0.35286(13) 0.0550(8) Uani 1 1 d . . . . .
N1A N 0.53073(13) 0.3941(4) 0.35929(14) 0.0637(9) Uani 1 1 d . . . . .
O2B O 0.31264(12) 0.6227(4) 0.63984(14) 0.0853(11) Uani 1 1 d . . . . .
N3A N 0.43136(12) 0.5580(4) 0.43773(14) 0.0619(9) Uani 1 1 d . . . . .
N4A N 0.51985(11) 0.5643(4) 0.43323(12) 0.0558(8) Uani 1 1 d . . . . .
N2B N 0.27266(12) 0.3632(4) 0.64638(14) 0.0605(9) Uani 1 1 d . . . . .
N1B N 0.21770(14) 0.5940(4) 0.64099(14) 0.0670(9) Uani 1 1 d . . . . .
C33A C 0.69691(14) 1.0056(4) 0.36373(15) 0.0543(9) Uani 1 1 d . . . . .
C17B C 0.29900(18) 0.2208(6) 0.7094(2) 0.0733(14) Uani 1 1 d . . . . .
H17B H 0.317899 0.207914 0.736691 0.088 Uiso 1 1 calc R U . . .
C27B C 0.54574(14) 0.2255(5) 0.62112(17) 0.0574(11) Uani 1 1 d . . . . .
C32B C 0.53886(16) 0.1232(4) 0.65532(17) 0.0632(11) Uani 1 1 d . . . . .
H32B H 0.558770 0.118216 0.682114 0.076 Uiso 1 1 calc R U . . .
C42B C 0.67005(16) 0.3182(6) 0.75720(18) 0.0753(14) Uani 1 1 d . . . . .
H42B H 0.689063 0.309849 0.784626 0.090 Uiso 1 1 calc R U . . .
C31B C 0.50436(19) 0.0281(5) 0.6522(2) 0.0773(14) Uani 1 1 d . . . . .
H31B H 0.501138 -0.039467 0.676344 0.093 Uiso 1 1 calc R U . . .
C46A C 0.61086(15) 0.7251(5) 0.3159(2) 0.0660(12) Uani 1 1 d . . . . .
H46A H 0.615151 0.654121 0.338576 0.079 Uiso 1 1 calc R U . . .
C20A C 0.50035(14) 0.7282(5) 0.36818(17) 0.0543(10) Uani 1 1 d . . . . .
C38B C 0.50869(16) 0.4680(5) 0.66976(18) 0.0654(11) Uani 1 1 d . . . . .
H38B H 0.507640 0.389183 0.689337 0.078 Uiso 1 1 calc R U . . .
C43B C 0.64607(17) 0.4347(6) 0.74933(17) 0.0716(13) Uani 1 1 d . . . . .
H43B H 0.649018 0.508525 0.771061 0.086 Uiso 1 1 calc R U . . .
C27A C 0.63077(14) 0.8924(4) 0.41862(15) 0.0553(9) Uani 1 1 d . . . . .
C2B C 0.31715(17) 0.7477(6) 0.6207(2) 0.0767(16) Uani 1 1 d . . . . .
C29A C 0.57146(17) 1.0239(5) 0.4580(2) 0.0694(13) Uani 1 1 d . . . . .
H29A H 0.551634 1.099119 0.457129 0.083 Uiso 1 1 calc R U . . .
C13B C 0.21894(15) 0.2888(5) 0.58700(17) 0.0627(10) Uani 1 1 d . . . . .
H13A H 0.226232 0.221398 0.561735 0.075 Uiso 1 1 calc R U . . .
H13B H 0.186876 0.277617 0.595637 0.075 Uiso 1 1 calc R U . . .
C24A C 0.45128(15) 0.6371(5) 0.31227(17) 0.0636(11) Uani 1 1 d . . . . .
H24A H 0.434078 0.562726 0.300905 0.076 Uiso 1 1 calc R U . . .
C16B C 0.27277(18) 0.1154(6) 0.6932(2) 0.0742(13) Uani 1 1 d . . . . .
H16B H 0.272958 0.030506 0.709260 0.089 Uiso 1 1 calc R U . . .
C44B C 0.61754(16) 0.4453(5) 0.70983(17) 0.0635(11) Uani 1 1 d . . . . .
H44B H 0.601088 0.526715 0.705552 0.076 Uiso 1 1 calc R U . . .
C21A C 0.50093(16) 0.8495(5) 0.34445(18) 0.0649(11) Uani 1 1 d . . . . .
H21A H 0.518493 0.922435 0.356362 0.078 Uiso 1 1 calc R U . . .
C28A C 0.59989(15) 0.9994(5) 0.41947(18) 0.0611(10) Uani 1 1 d . . . . .
H28A H 0.598413 1.057818 0.392264 0.073 Uiso 1 1 calc R U . . .
C33B C 0.54378(15) 0.4810(4) 0.63597(15) 0.0553(9) Uani 1 1 d . . . . .
C45A C 0.63199(14) 0.8484(4) 0.32416(15) 0.0539(9) Uani 1 1 d . . . . .
C15A C 0.43015(18) 0.6746(6) 0.5141(2) 0.0790(14) Uani 1 1 d . . . . .
H15A H 0.446067 0.706277 0.541593 0.095 Uiso 1 1 calc R U . . .
C45B C 0.64267(15) 0.4922(5) 0.58249(17) 0.0599(10) Uani 1 1 d . . . . .
H45B H 0.643858 0.547277 0.610604 0.072 Uiso 1 1 calc R U . . .
C39B C 0.61187(14) 0.3409(4) 0.67582(15) 0.0554(9) Uani 1 1 d . . . . .
C34A C 0.72879(17) 1.0031(5) 0.3269(2) 0.0706(13) Uani 1 1 d . . . . .
H34A H 0.729170 0.928031 0.305449 0.085 Uiso 1 1 calc R U . . .
C38A C 0.69778(14) 1.1205(4) 0.39271(17) 0.0609(10) Uani 1 1 d . . . . .
H38A H 0.676735 1.127928 0.418395 0.073 Uiso 1 1 calc R U . . .
C44A C 0.72884(17) 0.7444(5) 0.4199(3) 0.0766(16) Uani 1 1 d . . . . .
H44A H 0.723476 0.805739 0.445663 0.092 Uiso 1 1 calc R U . . .
C49B C 0.61385(15) 0.3033(5) 0.53989(15) 0.0589(10) Uani 1 1 d . . . . .
H49B H 0.594586 0.227016 0.537472 0.071 Uiso 1 1 calc R U . . .
C37B C 0.47575(16) 0.5647(5) 0.67573(19) 0.0684(12) Uani 1 1 d . . . . .
H37B H 0.452611 0.550721 0.698854 0.082 Uiso 1 1 calc R U . . .
C1B C 0.29120(16) 0.7755(5) 0.5797(2) 0.0690(12) Uani 1 1 d . . . . .
C20B C 0.29243(16) 0.3867(5) 0.51947(18) 0.0659(11) Uani 1 1 d . . . . .
C30A C 0.62954(15) 0.8091(5) 0.45936(16) 0.0615(10) Uani 1 1 d . . . . .
H30A H 0.649258 0.733593 0.460525 0.074 Uiso 1 1 calc R U . . .
C14A C 0.45197(15) 0.6030(5) 0.47849(16) 0.0631(11) Uani 1 1 d . . . . .
C36B C 0.47605(15) 0.6812(5) 0.64855(19) 0.0681(12) Uani 1 1 d . . . . .
H36B H 0.453293 0.747712 0.652438 0.082 Uiso 1 1 calc R U . . .
C50B C 0.61224(13) 0.3833(4) 0.58191(15) 0.0534(9) Uani 1 1 d . . . . .
C13A C 0.50058(15) 0.5685(5) 0.48246(15) 0.0632(11) Uani 1 1 d . . . . .
H13C H 0.516325 0.637360 0.502150 0.076 Uiso 1 1 calc R U . . .
H13D H 0.504224 0.479490 0.498375 0.076 Uiso 1 1 calc R U . . .
C11B C 0.17905(15) 0.5754(5) 0.61586(17) 0.0644(11) Uani 1 1 d . . . . .
C12B C 0.18410(15) 0.5097(5) 0.5679(2) 0.0676(12) Uani 1 1 d . . . . .
H12A H 0.185461 0.579573 0.542315 0.081 Uiso 1 1 calc R U . . .
H12B H 0.157812 0.451085 0.561456 0.081 Uiso 1 1 calc R U . . .
C11A C 0.56846(15) 0.4223(5) 0.38489(17) 0.0630(11) Uani 1 1 d . . . . .
C46B C 0.67105(15) 0.5236(5) 0.54428(18) 0.0642(11) Uani 1 1 d . . . . .
H46B H 0.690351 0.599933 0.546298 0.077 Uiso 1 1 calc R U . . .
C14B C 0.24724(14) 0.2618(5) 0.63076(17) 0.0557(11) Uani 1 1 d . . . . .
C30B C 0.47554(16) 0.0330(5) 0.6144(3) 0.0787(16) Uani 1 1 d . . . . .
H30B H 0.451594 -0.030319 0.612557 0.094 Uiso 1 1 calc R U . . .
C19A C 0.52664(15) 0.7038(5) 0.41372(17) 0.0619(10) Uani 1 1 d . . . . .
H19C H 0.558987 0.717761 0.407054 0.074 Uiso 1 1 calc R U . . .
H19D H 0.517366 0.770481 0.438473 0.074 Uiso 1 1 calc R U . . .
C10A C 0.61089(18) 0.3891(5) 0.3689(2) 0.0759(13) Uani 1 1 d . . . . .
H10A H 0.636469 0.410177 0.388029 0.091 Uiso 1 1 calc R U . . .
C43A C 0.76392(19) 0.6521(6) 0.4240(3) 0.0921(19) Uani 1 1 d . . . . .
H43A H 0.781536 0.650388 0.452602 0.111 Uiso 1 1 calc R U . . .
C36A C 0.75935(17) 1.2156(5) 0.3490(2) 0.0750(13) Uani 1 1 d . . . . .
H36A H 0.780447 1.286317 0.344074 0.090 Uiso 1 1 calc R U . . .
C35B C 0.51037(17) 0.6990(5) 0.61542(18) 0.0696(12) Uani 1 1 d . . . . .
H35B H 0.511419 0.779460 0.596670 0.084 Uiso 1 1 calc R U . . .
C32A C 0.57171(18) 0.9391(6) 0.49809(18) 0.0761(15) Uani 1 1 d . . . . .
H32A H 0.552211 0.955388 0.524660 0.091 Uiso 1 1 calc R U . . .
C17A C 0.36400(17) 0.6551(6) 0.4690(2) 0.0785(14) Uani 1 1 d . . . . .
H17A H 0.332683 0.670779 0.465424 0.094 Uiso 1 1 calc R U . . .
C7A C 0.5351(2) 0.3299(5) 0.31589(18) 0.0751(13) Uani 1 1 d . . . . .
C48B C 0.64286(16) 0.3326(6) 0.50163(17) 0.0690(13) Uani 1 1 d . . . . .
H48B H 0.643171 0.275389 0.474039 0.083 Uiso 1 1 calc R U . . .
C47A C 0.58341(17) 0.7009(6) 0.2754(2) 0.0782(14) Uani 1 1 d . . . . .
H47A H 0.569990 0.614625 0.270865 0.094 Uiso 1 1 calc R U . . .
C3B C 0.34704(18) 0.8437(7) 0.6387(3) 0.0931(18) Uani 1 1 d . . . . .
H3B H 0.365113 0.823375 0.666019 0.112 Uiso 1 1 calc R U . . .
C2A C 0.45328(16) 0.2178(5) 0.4192(2) 0.0695(13) Uani 1 1 d . . . . .
C34B C 0.54345(14) 0.6007(4) 0.60912(17) 0.0599(10) Uani 1 1 d . . . . .
H34B H 0.566448 0.615569 0.585900 0.072 Uiso 1 1 calc R U . . .
C9A C 0.6159(2) 0.3253(6) 0.3251(2) 0.0900(18) Uani 1 1 d . . . . .
H9A H 0.644873 0.302840 0.313009 0.108 Uiso 1 1 calc R U . . .
C18B C 0.29829(18) 0.3439(6) 0.6868(2) 0.0750(14) Uani 1 1 d D . . . .
H18B H 0.315722 0.416358 0.699289 0.090 Uiso 0.651(14) 1 calc R U P A 1
C24B C 0.35868(17) 0.4011(6) 0.5635(2) 0.0779(14) Uani 1 1 d . . . . .
C50A C 0.62264(17) 0.9481(5) 0.29015(18) 0.0659(11) Uani 1 1 d . . . . .
H50A H 0.635555 1.035112 0.294356 0.079 Uiso 1 1 calc R U . . .
C18A C 0.38674(15) 0.5866(6) 0.4324(2) 0.0731(13) Uani 1 1 d . . . . .
C19B C 0.24398(16) 0.4221(5) 0.51663(16) 0.0642(11) Uani 1 1 d . . . . .
H19A H 0.227598 0.353335 0.497520 0.077 Uiso 1 1 calc R U . . .
H19B H 0.240173 0.511040 0.500700 0.077 Uiso 1 1 calc R U . . .
C37A C 0.72823(15) 1.2245(5) 0.3855(2) 0.0694(12) Uani 1 1 d . . . . .
H37A H 0.727552 1.302058 0.405729 0.083 Uiso 1 1 calc R U . . .
C41B C 0.66602(16) 0.2129(6) 0.72437(19) 0.0741(13) Uani 1 1 d . . . . .
H41B H 0.682695 0.131954 0.728947 0.089 Uiso 1 1 calc R U . . .
C15B C 0.24599(17) 0.1368(5) 0.65269(18) 0.0669(11) Uani 1 1 d . . . . .
H15B H 0.227305 0.066813 0.640449 0.080 Uiso 1 1 calc R U . . .
C31A C 0.60084(17) 0.8311(6) 0.49841(17) 0.0712(13) Uani 1 1 d . . . . .
H31A H 0.601389 0.771310 0.525294 0.085 Uiso 1 1 calc R U . . .
C40B C 0.63745(15) 0.2258(5) 0.68461(19) 0.0632(11) Uani 1 1 d . . . . .
H40B H 0.635373 0.152475 0.662522 0.076 Uiso 1 1 calc R U . . .
C16A C 0.38470(19) 0.6998(7) 0.5091(2) 0.0888(17) Uani 1 1 d . . . . .
H16A H 0.368553 0.747314 0.533397 0.107 Uiso 1 1 calc R U . . .
C28B C 0.51565(16) 0.2224(5) 0.5824(2) 0.0720(13) Uani 1 1 d . . . . .
H28B H 0.519223 0.287090 0.557264 0.086 Uiso 1 1 calc R U . . .
C23B C 0.38061(17) 0.3307(6) 0.5253(2) 0.0809(15) Uani 1 1 d . . . . .
H23B H 0.411937 0.313393 0.527471 0.097 Uiso 1 1 calc R U . . .
C22A C 0.47561(16) 0.8645(5) 0.3029(2) 0.0705(13) Uani 1 1 d . . . . .
H22A H 0.475412 0.948019 0.285911 0.085 Uiso 1 1 calc R U . . .
C29B C 0.48048(16) 0.1287(6) 0.5786(2) 0.0815(16) Uani 1 1 d . . . . .
H29B H 0.460439 0.131159 0.551861 0.098 Uiso 1 1 calc R U . . .
C49A C 0.59515(17) 0.9257(6) 0.25018(19) 0.0730(13) Uani 1 1 d . . . . .
H49A H 0.589587 0.997179 0.228026 0.088 Uiso 1 1 calc R U . . .
C12A C 0.56182(15) 0.4829(5) 0.43321(19) 0.0686(12) Uani 1 1 d . . . . .
H12C H 0.587736 0.541398 0.441368 0.082 Uiso 1 1 calc R U . . .
H12D H 0.559749 0.410670 0.457877 0.082 Uiso 1 1 calc R U . . .
C25A C 0.4953(2) 0.2932(7) 0.2857(2) 0.0989(19) Uani 1 1 d . . . . .
H25D H 0.475669 0.232218 0.303952 0.148 Uiso 1 1 calc R U . . .
H25E H 0.505402 0.248097 0.256079 0.148 Uiso 1 1 calc R U . . .
H25F H 0.478652 0.375425 0.277207 0.148 Uiso 1 1 calc R U . . .
C9B C 0.1366(3) 0.6860(7) 0.6768(3) 0.107(2) Uani 1 1 d . . . . .
H9B H 0.109034 0.719843 0.689240 0.128 Uiso 1 1 calc R U . . .
C10B C 0.13796(19) 0.6193(5) 0.6325(2) 0.0820(15) Uani 1 1 d . . . . .
H10B H 0.111336 0.604423 0.614328 0.098 Uiso 1 1 calc R U . . .
C47B C 0.67118(16) 0.4435(6) 0.50323(17) 0.0696(13) Uani 1 1 d . . . . .
H47B H 0.690285 0.464250 0.476729 0.084 Uiso 1 1 calc R U . . .
C4B C 0.3503(2) 0.9699(6) 0.6163(3) 0.106(2) Uani 1 1 d . . . . .
H4B H 0.370453 1.036308 0.628442 0.128 Uiso 1 1 calc R U . . .
C39A C 0.70112(15) 0.7498(4) 0.3789(2) 0.0605(12) Uani 1 1 d . . . . .
C1A C 0.42809(16) 0.2463(5) 0.3778(2) 0.0692(14) Uani 1 1 d . . . . .
C6A C 0.39942(18) 0.1502(6) 0.3584(3) 0.0855(15) Uani 1 1 d . . . . .
H6A H 0.382390 0.170247 0.330272 0.103 Uiso 1 1 calc R U . . .
C48A C 0.57610(17) 0.8015(6) 0.2426(2) 0.0755(13) Uani 1 1 d . . . . .
H48A H 0.558039 0.785661 0.214837 0.091 Uiso 1 1 calc R U . . .
C3A C 0.45002(17) 0.0896(6) 0.4403(2) 0.0825(15) Uani 1 1 d . . . . .
H3A H 0.467823 0.067590 0.467694 0.099 Uiso 1 1 calc R U . . .
C6B C 0.29388(18) 0.9016(6) 0.5581(3) 0.0869(16) Uani 1 1 d . . . . .
H6B H 0.275477 0.923127 0.531137 0.104 Uiso 1 1 calc R U . . .
C4A C 0.4206(2) -0.0054(6) 0.4210(3) 0.096(2) Uani 1 1 d . . . . .
H4A H 0.417662 -0.091362 0.435995 0.116 Uiso 1 1 calc R U . . .
C8B C 0.1750(3) 0.7016(8) 0.7017(3) 0.115(2) Uani 1 1 d . . . . .
H8B H 0.174065 0.745778 0.732183 0.138 Uiso 1 1 calc R U . . .
C7B C 0.2157(2) 0.6558(7) 0.6847(2) 0.0964(18) Uani 1 1 d . . . . .
H7B H 0.242226 0.667480 0.703402 0.116 Uiso 0.349(14) 1 calc R U P A 2
C35A C 0.75968(18) 1.1044(5) 0.3201(2) 0.0805(15) Uani 1 1 d . . . . .
H35A H 0.781414 1.096863 0.295135 0.097 Uiso 1 1 calc R U . . .
C40A C 0.71198(18) 0.6579(5) 0.3428(2) 0.0758(13) Uani 1 1 d . . . . .
H40A H 0.694180 0.656463 0.314306 0.091 Uiso 1 1 calc R U . . .
C5A C 0.3957(2) 0.0241(6) 0.3805(3) 0.098(2) Uani 1 1 d . . . . .
H5A H 0.375940 -0.041903 0.367413 0.117 Uiso 1 1 calc R U . . .
C42A C 0.7732(2) 0.5650(7) 0.3877(4) 0.103(2) Uani 1 1 d . . . . .
H42A H 0.797269 0.502325 0.390747 0.124 Uiso 1 1 calc R U . . .
C8A C 0.5774(2) 0.2947(6) 0.2992(2) 0.0885(17) Uani 1 1 d . . . . .
H8A H 0.580061 0.248517 0.269177 0.106 Uiso 1 1 calc R U . . .
B2 B 0.57913(17) 0.3551(5) 0.62842(17) 0.0562(11) Uani 1 1 d . . . . .
C25B C 0.38457(19) 0.4382(7) 0.6065(3) 0.1024(19) Uani 1 1 d . . . . .
H25A H 0.379338 0.533615 0.614166 0.154 Uiso 1 1 calc R U . . .
H25B H 0.416633 0.423686 0.600295 0.154 Uiso 1 1 calc R U . . .
H25C H 0.375067 0.381985 0.633838 0.154 Uiso 1 1 calc R U . . .
C26A C 0.36182(18) 0.5474(7) 0.3881(2) 0.0924(17) Uani 1 1 d . . . . .
H26G H 0.375295 0.591987 0.359970 0.139 Uiso 1 1 calc R U . . .
H26H H 0.330335 0.575176 0.391138 0.139 Uiso 1 1 calc R U . . .
H26I H 0.363366 0.449101 0.383900 0.139 Uiso 1 1 calc R U . . .
C5B C 0.3242(2) 0.9970(7) 0.5767(4) 0.106(2) Uani 1 1 d . . . . .
H5B H 0.326619 1.082713 0.561380 0.128 Uiso 1 1 calc R U . . .
C21B C 0.31242(18) 0.3160(6) 0.4821(2) 0.0802(15) Uani 1 1 d . . . . .
H21B H 0.295596 0.287581 0.454746 0.096 Uiso 1 1 calc R U . . .
C23A C 0.45052(17) 0.7559(5) 0.2864(2) 0.0703(13) Uani 1 1 d . . . . .
H23A H 0.433114 0.763293 0.257725 0.084 Uiso 1 1 calc R U . . .
C22B C 0.35775(19) 0.2882(7) 0.4860(3) 0.0907(17) Uani 1 1 d . . . . .
H22B H 0.372740 0.239489 0.461207 0.109 Uiso 1 1 calc R U . . .
B1 B 0.66424(16) 0.8719(5) 0.37178(18) 0.0542(10) Uani 1 1 d . . . . .
C41A C 0.7477(2) 0.5677(7) 0.3464(3) 0.101(2) Uani 1 1 d . . . . .
H41A H 0.754366 0.508300 0.320440 0.121 Uiso 1 1 calc R U . . .
C26B C 0.2549(5) 0.6564(12) 0.7187(3) 0.113(4) Uani 0.651(14) 1 d . . P A 1
H26A H 0.269421 0.567467 0.718372 0.170 Uiso 0.651(14) 1 calc R U P A 1
H26B H 0.244418 0.676781 0.751480 0.170 Uiso 0.651(14) 1 calc R U P A 1
H26C H 0.276561 0.725445 0.708484 0.170 Uiso 0.651(14) 1 calc R U P A 1
C26C C 0.3193(10) 0.4591(13) 0.7139(8) 0.164(15) Uani 0.349(14) 1 d D . P A 2
H26D H 0.326576 0.532193 0.691337 0.246 Uiso 0.349(14) 1 calc R U P A 2
H26E H 0.346790 0.427930 0.729869 0.246 Uiso 0.349(14) 1 calc R U P A 2
H26F H 0.298119 0.492528 0.738336 0.246 Uiso 0.349(14) 1 calc R U 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
Co1A O2A 1.881(3) . ?
Co1A O1A 1.858(3) . ?
Co1A N2A 1.921(4) . ?
Co1A N1A 2.016(4) . ?
Co1A N3A 2.016(4) . ?
Co1A N4A 1.950(4) . ?
Co1B O1B 1.881(3) . ?
Co1B N4B 1.946(3) . ?
Co1B N3B 2.030(4) . ?
Co1B O2B 1.856(3) . ?
Co1B N2B 1.953(4) . ?
Co1B N1B 1.981(4) . ?
O1B C1B 1.358(6) . ?
O2A C2A 1.345(6) . ?
O1A C1A 1.352(6) . ?
N4B C13B 1.490(6) . ?
N4B C12B 1.489(6) . ?
N4B C19B 1.496(5) . ?
N3B C20B 1.359(6) . ?
N3B C24B 1.362(6) . ?
N2A C20A 1.353(6) . ?
N2A C24A 1.339(6) . ?
N1A C11A 1.357(6) . ?
N1A C7A 1.364(6) . ?
O2B C2B 1.352(7) . ?
N3A C14A 1.358(6) . ?
N3A C18A 1.366(6) . ?
N4A C13A 1.478(5) . ?
N4A C19A 1.495(6) . ?
N4A C12A 1.486(6) . ?
N2B C14B 1.329(6) . ?
N2B C18B 1.367(6) . ?
N1B C11B 1.356(6) . ?
N1B C7B 1.356(7) . ?
C33A C34A 1.393(6) . ?
C33A C38A 1.391(6) . ?
C33A B1 1.657(6) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.377(8) . ?
C17B C18B 1.368(7) . ?
C27B C32B 1.400(6) . ?
C27B C28B 1.397(7) . ?
C27B B2 1.635(7) . ?
C32B H32B 0.9500 . ?
C32B C31B 1.395(7) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.373(8) . ?
C42B C41B 1.387(8) . ?
C31B H31B 0.9500 . ?
C31B C30B 1.353(9) . ?
C46A H46A 0.9500 . ?
C46A C45A 1.392(7) . ?
C46A C47A 1.408(7) . ?
C20A C21A 1.367(7) . ?
C20A C19A 1.502(6) . ?
C38B H38B 0.9500 . ?
C38B C33B 1.407(6) . ?
C38B C37B 1.379(7) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.388(7) . ?
C27A C28A 1.402(6) . ?
C27A C30A 1.396(6) . ?
C27A B1 1.647(6) . ?
C2B C1B 1.397(8) . ?
C2B C3B 1.393(8) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.383(7) . ?
C29A C32A 1.389(8) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.499(6) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.376(7) . ?
C16B H16B 0.9500 . ?
C16B C15B 1.391(7) . ?
C44B H44B 0.9500 . ?
C44B C39B 1.407(6) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(7) . ?
C28A H28A 0.9500 . ?
C33B C34B 1.398(6) . ?
C33B B2 1.644(7) . ?
C45A C50A 1.390(6) . ?
C45A B1 1.646(6) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.375(7) . ?
C15A C16A 1.382(8) . ?
C45B H45B 0.9500 . ?
C45B C50B 1.408(6) . ?
C45B C46B 1.388(6) . ?
C39B C40B 1.391(7) . ?
C39B B2 1.640(6) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.373(7) . ?
C38A H38A 0.9500 . ?
C38A C37A 1.386(6) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.391(8) . ?
C44A C39A 1.403(8) . ?
C49B H49B 0.9500 . ?
C49B C50B 1.406(6) . ?
C49B C48B 1.396(7) . ?
C37B H37B 0.9500 . ?
C37B C36B 1.376(7) . ?
C1B C6B 1.386(8) . ?
C20B C19B 1.486(7) . ?
C20B C21B 1.382(7) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.394(6) . ?
C14A C13A 1.491(6) . ?
C36B H36B 0.9500 . ?
C36B C35B 1.384(7) . ?
C50B B2 1.644(6) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C11B C12B 1.485(7) . ?
C11B C10B 1.377(7) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C11A C10A 1.377(7) . ?
C11A C12A 1.478(7) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.385(7) . ?
C14B C15B 1.378(7) . ?
C30B H30B 0.9500 . ?
C30B C29B 1.378(9) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.375(8) . ?
C43A H43A 0.9500 . ?
C43A C42A 1.352(11) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.371(7) . ?
C36A C35A 1.359(8) . ?
C35B H35B 0.9500 . ?
C35B C34B 1.395(6) . ?
C32A H32A 0.9500 . ?
C32A C31A 1.376(8) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.393(8) . ?
C17A C16A 1.345(9) . ?
C7A C25A 1.495(9) . ?
C7A C8A 1.385(8) . ?
C48B H48B 0.9500 . ?
C48B C47B 1.384(8) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.364(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.397(10) . ?
C2A C1A 1.396(8) . ?
C2A C3A 1.399(7) . ?
C34B H34B 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C8A 1.386(9) . ?
C18B H18B 0.9500 . ?
C18B C26C 1.5009(15) . ?
C24B C23B 1.424(8) . ?
C24B C25B 1.464(9) . ?
C50A H50A 0.9500 . ?
C50A C49A 1.393(7) . ?
C18A C26A 1.484(8) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C37A H37A 0.9500 . ?
C41B H41B 0.9500 . ?
C41B C40B 1.396(7) . ?
C15B H15B 0.9500 . ?
C31A H31A 0.9500 . ?
C40B H40B 0.9500 . ?
C16A H16A 0.9500 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.402(7) . ?
C23B H23B 0.9500 . ?
C23B C22B 1.348(9) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.386(7) . ?
C29B H29B 0.9500 . ?
C49A H49A 0.9500 . ?
C49A C48A 1.369(8) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C9B H9B 0.9500 . ?
C9B C10B 1.393(10) . ?
C9B C8B 1.344(11) . ?
C10B H10B 0.9500 . ?
C47B H47B 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.371(12) . ?
C39A C40A 1.388(7) . ?
C39A B1 1.643(6) . ?
C1A C6A 1.385(8) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.393(9) . ?
C48A H48A 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.390(9) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.402(9) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.375(11) . ?
C8B H8B 0.9500 . ?
C8B C7B 1.376(10) . ?
C7B H7B 0.9500 . ?
C7B C26B 1.498(13) . ?
C35A H35A 0.9500 . ?
C40A H40A 0.9500 . ?
C40A C41A 1.391(8) . ?
C5A H5A 0.9500 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.371(11) . ?
C8A H8A 0.9500 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C5B H5B 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.381(8) . ?
C23A H23A 0.9500 . ?
C22B H22B 0.9500 . ?
C41A H41A 0.9500 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 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
O2A Co1A N2A 176.97(15) . . ?
O2A Co1A N1A 88.64(15) . . ?
O2A Co1A N3A 90.96(15) . . ?
O2A Co1A N4A 90.51(15) . . ?
O1A Co1A O2A 88.18(15) . . ?
O1A Co1A N2A 94.84(15) . . ?
O1A Co1A N1A 96.41(17) . . ?
O1A Co1A N3A 95.66(16) . . ?
O1A Co1A N4A 178.34(15) . . ?
N2A Co1A N1A 90.71(15) . . ?
N2A Co1A N3A 89.05(15) . . ?
N2A Co1A N4A 86.48(15) . . ?
N1A Co1A N3A 167.90(16) . . ?
N4A Co1A N1A 84.58(16) . . ?
N4A Co1A N3A 83.33(16) . . ?
O1B Co1B N4B 89.46(14) . . ?
O1B Co1B N3B 91.45(16) . . ?
O1B Co1B N2B 176.02(15) . . ?
O1B Co1B N1B 87.94(16) . . ?
N4B Co1B N3B 82.92(16) . . ?
N4B Co1B N2B 86.58(15) . . ?
N4B Co1B N1B 84.41(15) . . ?
O2B Co1B O1B 87.81(16) . . ?
O2B Co1B N4B 177.27(17) . . ?
O2B Co1B N3B 97.20(18) . . ?
O2B Co1B N2B 96.15(17) . . ?
O2B Co1B N1B 95.43(18) . . ?
N2B Co1B N3B 88.49(16) . . ?
N2B Co1B N1B 91.25(17) . . ?
N1B Co1B N3B 167.33(17) . . ?
C1B O1B Co1B 109.5(3) . . ?
C2A O2A Co1A 108.8(3) . . ?
C1A O1A Co1A 109.8(3) . . ?
C13B N4B Co1B 110.1(3) . . ?
C13B N4B C19B 111.4(4) . . ?
C12B N4B Co1B 107.0(3) . . ?
C12B N4B C13B 112.4(4) . . ?
C12B N4B C19B 109.5(4) . . ?
C19B N4B Co1B 106.2(3) . . ?
C20B N3B Co1B 110.5(3) . . ?
C20B N3B C24B 117.1(5) . . ?
C24B N3B Co1B 132.3(4) . . ?
C20A N2A Co1A 115.4(3) . . ?
C24A N2A Co1A 126.4(3) . . ?
C24A N2A C20A 118.2(4) . . ?
C11A N1A Co1A 110.1(3) . . ?
C11A N1A C7A 118.4(4) . . ?
C7A N1A Co1A 131.4(4) . . ?
C2B O2B Co1B 110.3(3) . . ?
C14A N3A Co1A 110.2(3) . . ?
C14A N3A C18A 117.4(4) . . ?
C18A N3A Co1A 132.3(4) . . ?
C13A N4A Co1A 105.5(3) . . ?
C13A N4A C19A 111.1(4) . . ?
C13A N4A C12A 110.0(4) . . ?
C19A N4A Co1A 110.4(3) . . ?
C12A N4A Co1A 106.8(3) . . ?
C12A N4A C19A 112.7(4) . . ?
C14B N2B Co1B 113.9(3) . . ?
C14B N2B C18B 118.6(4) . . ?
C18B N2B Co1B 127.4(3) . . ?
C11B N1B Co1B 111.7(3) . . ?
C11B N1B C7B 118.8(5) . . ?
C7B N1B Co1B 129.5(4) . . ?
C34A C33A B1 119.0(4) . . ?
C38A C33A C34A 115.1(4) . . ?
C38A C33A B1 125.9(4) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C18B C17B C16B 121.1(5) . . ?
C32B C27B B2 124.9(4) . . ?
C28B C27B C32B 114.1(4) . . ?
C28B C27B B2 120.1(4) . . ?
C27B C32B H32B 118.2 . . ?
C31B C32B C27B 123.5(5) . . ?
C31B C32B H32B 118.2 . . ?
C43B C42B H42B 120.6 . . ?
C43B C42B C41B 118.8(5) . . ?
C41B C42B H42B 120.6 . . ?
C32B C31B H31B 120.3 . . ?
C30B C31B C32B 119.4(5) . . ?
C30B C31B H31B 120.3 . . ?
C45A C46A H46A 118.6 . . ?
C45A C46A C47A 122.8(5) . . ?
C47A C46A H46A 118.6 . . ?
N2A C20A C21A 122.3(4) . . ?
N2A C20A C19A 115.2(4) . . ?
C21A C20A C19A 122.5(4) . . ?
C33B C38B H38B 118.5 . . ?
C37B C38B H38B 118.5 . . ?
C37B C38B C33B 122.9(5) . . ?
C42B C43B H43B 119.8 . . ?
C42B C43B C44B 120.4(5) . . ?
C44B C43B H43B 119.8 . . ?
C28A C27A B1 120.2(4) . . ?
C30A C27A C28A 114.5(4) . . ?
C30A C27A B1 125.3(4) . . ?
O2B C2B C1B 116.3(5) . . ?
O2B C2B C3B 123.1(6) . . ?
C3B C2B C1B 120.6(6) . . ?
C28A C29A H29A 119.8 . . ?
C28A C29A C32A 120.4(5) . . ?
C32A C29A H29A 119.8 . . ?
N4B C13B H13A 109.1 . . ?
N4B C13B H13B 109.1 . . ?
N4B C13B C14B 112.6(4) . . ?
H13A C13B H13B 107.8 . . ?
C14B C13B H13A 109.1 . . ?
C14B C13B H13B 109.1 . . ?
N2A C24A H24A 118.7 . . ?
N2A C24A C23A 122.6(5) . . ?
C23A C24A H24A 118.7 . . ?
C17B C16B H16B 120.9 . . ?
C17B C16B C15B 118.2(5) . . ?
C15B C16B H16B 120.9 . . ?
C43B C44B H44B 118.5 . . ?
C43B C44B C39B 123.0(5) . . ?
C39B C44B H44B 118.5 . . ?
C20A C21A H21A 120.4 . . ?
C20A C21A C22A 119.1(5) . . ?
C22A C21A H21A 120.4 . . ?
C27A C28A H28A 118.4 . . ?
C29A C28A C27A 123.1(5) . . ?
C29A C28A H28A 118.4 . . ?
C38B C33B B2 119.4(4) . . ?
C34B C33B C38B 115.1(4) . . ?
C34B C33B B2 125.4(4) . . ?
C46A C45A B1 121.2(4) . . ?
C50A C45A C46A 114.8(4) . . ?
C50A C45A B1 123.9(4) . . ?
C14A C15A H15A 120.5 . . ?
C14A C15A C16A 119.0(6) . . ?
C16A C15A H15A 120.5 . . ?
C50B C45B H45B 118.2 . . ?
C46B C45B H45B 118.2 . . ?
C46B C45B C50B 123.6(4) . . ?
C44B C39B B2 122.9(4) . . ?
C40B C39B C44B 114.7(4) . . ?
C40B C39B B2 122.3(4) . . ?
C33A C34A H34A 118.6 . . ?
C35A C34A C33A 122.9(5) . . ?
C35A C34A H34A 118.6 . . ?
C33A C38A H38A 118.8 . . ?
C37A C38A C33A 122.4(4) . . ?
C37A C38A H38A 118.8 . . ?
C43A C44A H44A 118.9 . . ?
C43A C44A C39A 122.2(6) . . ?
C39A C44A H44A 118.9 . . ?
C50B C49B H49B 119.0 . . ?
C48B C49B H49B 119.0 . . ?
C48B C49B C50B 122.1(5) . . ?
C38B C37B H37B 119.6 . . ?
C36B C37B C38B 120.7(4) . . ?
C36B C37B H37B 119.6 . . ?
O1B C1B C2B 116.0(5) . . ?
O1B C1B C6B 124.4(6) . . ?
C6B C1B C2B 119.6(5) . . ?
N3B C20B C19B 115.4(4) . . ?
N3B C20B C21B 124.8(5) . . ?
C21B C20B C19B 119.8(5) . . ?
C27A C30A H30A 118.3 . . ?
C31A C30A C27A 123.3(5) . . ?
C31A C30A H30A 118.3 . . ?
N3A C14A C15A 123.3(4) . . ?
N3A C14A C13A 115.1(4) . . ?
C15A C14A C13A 121.6(4) . . ?
C37B C36B H36B 120.9 . . ?
C37B C36B C35B 118.3(4) . . ?
C35B C36B H36B 120.9 . . ?
C45B C50B B2 120.4(4) . . ?
C49B C50B C45B 114.7(4) . . ?
C49B C50B B2 124.9(4) . . ?
N4A C13A C14A 108.4(3) . . ?
N4A C13A H13C 110.0 . . ?
N4A C13A H13D 110.0 . . ?
C14A C13A H13C 110.0 . . ?
C14A C13A H13D 110.0 . . ?
H13C C13A H13D 108.4 . . ?
N1B C11B C12B 115.5(4) . . ?
N1B C11B C10B 122.6(5) . . ?
C10B C11B C12B 121.8(5) . . ?
N4B C12B H12A 109.7 . . ?
N4B C12B H12B 109.7 . . ?
C11B C12B N4B 109.8(4) . . ?
C11B C12B H12A 109.7 . . ?
C11B C12B H12B 109.7 . . ?
H12A C12B H12B 108.2 . . ?
N1A C11A C10A 122.8(5) . . ?
N1A C11A C12A 116.4(4) . . ?
C10A C11A C12A 120.6(5) . . ?
C45B C46B H46B 120.1 . . ?
C47B C46B C45B 119.9(5) . . ?
C47B C46B H46B 120.1 . . ?
N2B C14B C13B 116.6(4) . . ?
N2B C14B C15B 123.3(5) . . ?
C15B C14B C13B 120.1(4) . . ?
C31B C30B H30B 119.6 . . ?
C31B C30B C29B 120.8(5) . . ?
C29B C30B H30B 119.6 . . ?
N4A C19A C20A 112.4(4) . . ?
N4A C19A H19C 109.1 . . ?
N4A C19A H19D 109.1 . . ?
C20A C19A H19C 109.1 . . ?
C20A C19A H19D 109.1 . . ?
H19C C19A H19D 107.9 . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A C11A 119.5(6) . . ?
C9A C10A H10A 120.2 . . ?
C44A C43A H43A 119.6 . . ?
C42A C43A C44A 120.8(6) . . ?
C42A C43A H43A 119.6 . . ?
C37A C36A H36A 120.4 . . ?
C35A C36A H36A 120.4 . . ?
C35A C36A C37A 119.3(5) . . ?
C36B C35B H35B 119.5 . . ?
C36B C35B C34B 121.0(5) . . ?
C34B C35B H35B 119.5 . . ?
C29A C32A H32A 120.8 . . ?
C31A C32A C29A 118.5(4) . . ?
C31A C32A H32A 120.8 . . ?
C18A C17A H17A 118.8 . . ?
C16A C17A H17A 118.8 . . ?
C16A C17A C18A 122.5(5) . . ?
N1A C7A C25A 121.9(5) . . ?
N1A C7A C8A 119.9(5) . . ?
C8A C7A C25A 118.2(5) . . ?
C49B C48B H48B 119.4 . . ?
C47B C48B C49B 121.1(5) . . ?
C47B C48B H48B 119.4 . . ?
C46A C47A H47A 120.1 . . ?
C48A C47A C46A 119.9(5) . . ?
C48A C47A H47A 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C2B C3B C4B 119.7(7) . . ?
C4B C3B H3B 120.1 . . ?
O2A C2A C1A 117.0(5) . . ?
O2A C2A C3A 123.8(5) . . ?
C1A C2A C3A 119.2(5) . . ?
C33B C34B H34B 119.0 . . ?
C35B C34B C33B 121.9(4) . . ?
C35B C34B H34B 119.0 . . ?
C10A C9A H9A 121.1 . . ?
C10A C9A C8A 117.8(5) . . ?
C8A C9A H9A 121.1 . . ?
N2B C18B C17B 120.4(5) . . ?
N2B C18B H18B 119.8 . . ?
N2B C18B C26C 122.3(8) . . ?
C17B C18B H18B 119.8 . . ?
C17B C18B C26C 116.1(8) . . ?
N3B C24B C23B 119.7(5) . . ?
N3B C24B C25B 121.3(6) . . ?
C23B C24B C25B 119.0(5) . . ?
C45A C50A H50A 118.6 . . ?
C45A C50A C49A 122.8(5) . . ?
C49A C50A H50A 118.6 . . ?
N3A C18A C17A 119.7(5) . . ?
N3A C18A C26A 121.4(5) . . ?
C17A C18A C26A 119.0(5) . . ?
N4B C19B H19A 110.1 . . ?
N4B C19B H19B 110.1 . . ?
C20B C19B N4B 107.9(4) . . ?
C20B C19B H19A 110.1 . . ?
C20B C19B H19B 110.1 . . ?
H19A C19B H19B 108.4 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0(5) . . ?
C36A C37A H37A 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C42B C41B C40B 120.0(5) . . ?
C40B C41B H41B 120.0 . . ?
C16B C15B H15B 120.8 . . ?
C14B C15B C16B 118.4(5) . . ?
C14B C15B H15B 120.8 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(5) . . ?
C32A C31A H31A 119.9 . . ?
C39B C40B C41B 123.1(5) . . ?
C39B C40B H40B 118.5 . . ?
C41B C40B H40B 118.5 . . ?
C15A C16A H16A 121.0 . . ?
C17A C16A C15A 118.1(5) . . ?
C17A C16A H16A 121.0 . . ?
C27B C28B H28B 118.3 . . ?
C27B C28B C29B 123.4(6) . . ?
C29B C28B H28B 118.3 . . ?
C24B C23B H23B 119.4 . . ?
C22B C23B C24B 121.3(5) . . ?
C22B C23B H23B 119.4 . . ?
C21A C22A H22A 120.5 . . ?
C21A C22A C23A 119.0(5) . . ?
C23A C22A H22A 120.5 . . ?
C30B C29B C28B 118.7(5) . . ?
C30B C29B H29B 120.7 . . ?
C28B C29B H29B 120.7 . . ?
C50A C49A H49A 119.8 . . ?
C48A C49A C50A 120.5(5) . . ?
C48A C49A H49A 119.8 . . ?
N4A C12A H12C 109.8 . . ?
N4A C12A H12D 109.8 . . ?
C11A C12A N4A 109.4(4) . . ?
C11A C12A H12C 109.8 . . ?
C11A C12A H12D 109.8 . . ?
H12C C12A H12D 108.2 . . ?
C7A C25A H25D 109.5 . . ?
C7A C25A H25E 109.5 . . ?
C7A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C10B C9B H9B 120.7 . . ?
C8B C9B H9B 120.7 . . ?
C8B C9B C10B 118.7(6) . . ?
C11B C10B C9B 118.0(6) . . ?
C11B C10B H10B 121.0 . . ?
C9B C10B H10B 121.0 . . ?
C46B C47B H47B 120.7 . . ?
C48B C47B C46B 118.6(4) . . ?
C48B C47B H47B 120.7 . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B C3B 119.3(6) . . ?
C5B C4B H4B 120.4 . . ?
C44A C39A B1 121.2(5) . . ?
C40A C39A C44A 114.8(5) . . ?
C40A C39A B1 123.4(5) . . ?
O1A C1A C2A 116.1(4) . . ?
O1A C1A C6A 123.3(6) . . ?
C6A C1A C2A 120.6(5) . . ?
C1A C6A H6A 120.2 . . ?
C1A C6A C5A 119.6(7) . . ?
C5A C6A H6A 120.2 . . ?
C47A C48A C49A 119.1(5) . . ?
C47A C48A H48A 120.4 . . ?
C49A C48A H48A 120.4 . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.7(6) . . ?
C4A C3A H3A 120.1 . . ?
C1B C6B H6B 120.5 . . ?
C1B C6B C5B 119.0(7) . . ?
C5B C6B H6B 120.5 . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(6) . . ?
C5A C4A H4A 119.7 . . ?
C9B C8B H8B 118.8 . . ?
C9B C8B C7B 122.5(7) . . ?
C7B C8B H8B 118.8 . . ?
N1B C7B C8B 119.4(7) . . ?
N1B C7B H7B 120.3 . . ?
N1B C7B C26B 121.9(7) . . ?
C8B C7B H7B 120.3 . . ?
C8B C7B C26B 118.0(7) . . ?
C34A C35A H35A 119.8 . . ?
C36A C35A C34A 120.4(5) . . ?
C36A C35A H35A 119.8 . . ?
C39A C40A H40A 118.5 . . ?
C39A C40A C41A 123.1(6) . . ?
C41A C40A H40A 118.5 . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A C6A 120.3(6) . . ?
C4A C5A H5A 119.9 . . ?
C43A C42A H42A 120.3 . . ?
C43A C42A C41A 119.4(6) . . ?
C41A C42A H42A 120.3 . . ?
C7A C8A C9A 121.6(6) . . ?
C7A C8A H8A 119.2 . . ?
C9A C8A H8A 119.2 . . ?
C27B B2 C33B 102.7(3) . . ?
C27B B2 C39B 113.1(4) . . ?
C27B B2 C50B 113.6(4) . . ?
C39B B2 C33B 110.1(4) . . ?
C39B B2 C50B 106.5(3) . . ?
C50B B2 C33B 110.8(3) . . ?
C24B C25B H25A 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C24B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C18A C26A H26G 109.5 . . ?
C18A C26A H26H 109.5 . . ?
C18A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C4B C5B C6B 121.7(7) . . ?
C4B C5B H5B 119.1 . . ?
C6B C5B H5B 119.1 . . ?
C20B C21B H21B 121.2 . . ?
C22B C21B C20B 117.5(6) . . ?
C22B C21B H21B 121.2 . . ?
C24A C23A C22A 118.8(5) . . ?
C24A C23A H23A 120.6 . . ?
C22A C23A H23A 120.6 . . ?
C23B C22B C21B 119.6(6) . . ?
C23B C22B H22B 120.2 . . ?
C21B C22B H22B 120.2 . . ?
C27A B1 C33A 111.2(3) . . ?
C45A B1 C33A 110.3(3) . . ?
C45A B1 C27A 107.1(3) . . ?
C39A B1 C33A 102.1(3) . . ?
C39A B1 C27A 113.6(4) . . ?
C39A B1 C45A 112.5(4) . . ?
C40A C41A H41A 120.1 . . ?
C42A C41A C40A 119.8(7) . . ?
C42A C41A H41A 120.1 . . ?
C7B C26B H26A 109.5 . . ?
C7B C26B H26B 109.5 . . ?
C7B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B C26C H26D 109.5 . . ?
C18B C26C H26E 109.5 . . ?
C18B C26C H26F 109.5 . . ?
H26D C26C H26E 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 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
Co1A O2A C2A C1A -3.7(5) . . . . ?
Co1A O2A C2A C3A 176.1(4) . . . . ?
Co1A O1A C1A C2A 1.0(5) . . . . ?
Co1A O1A C1A C6A -178.3(4) . . . . ?
Co1A N2A C20A C21A -175.8(4) . . . . ?
Co1A N2A C20A C19A 2.9(5) . . . . ?
Co1A N2A C24A C23A 176.0(4) . . . . ?
Co1A N1A C11A C10A -177.7(4) . . . . ?
Co1A N1A C11A C12A 6.5(5) . . . . ?
Co1A N1A C7A C25A -3.6(7) . . . . ?
Co1A N1A C7A C8A 177.5(4) . . . . ?
Co1A N3A C14A C15A 177.2(4) . . . . ?
Co1A N3A C14A C13A -3.1(5) . . . . ?
Co1A N3A C18A C17A -178.6(4) . . . . ?
Co1A N3A C18A C26A 0.8(7) . . . . ?
Co1A N4A C13A C14A -44.0(4) . . . . ?
Co1A N4A C19A C20A -3.1(5) . . . . ?
Co1A N4A C12A C11A 38.0(5) . . . . ?
Co1B O1B C1B C2B 3.2(5) . . . . ?
Co1B O1B C1B C6B -177.9(4) . . . . ?
Co1B N4B C13B C14B 0.6(5) . . . . ?
Co1B N4B C12B C11B -35.7(5) . . . . ?
Co1B N4B C19B C20B 43.8(4) . . . . ?
Co1B N3B C20B C19B 3.5(5) . . . . ?
Co1B N3B C20B C21B -178.0(4) . . . . ?
Co1B N3B C24B C23B 178.3(4) . . . . ?
Co1B N3B C24B C25B -0.8(8) . . . . ?
Co1B O2B C2B C1B -1.5(6) . . . . ?
Co1B O2B C2B C3B -178.9(4) . . . . ?
Co1B N2B C14B C13B -4.1(5) . . . . ?
Co1B N2B C14B C15B 176.0(4) . . . . ?
Co1B N2B C18B C17B -174.3(4) . . . . ?
Co1B N2B C18B C26C 18.0(17) . . . . ?
Co1B N1B C11B C12B -0.7(5) . . . . ?
Co1B N1B C11B C10B -178.1(4) . . . . ?
Co1B N1B C7B C8B 177.4(5) . . . . ?
Co1B N1B C7B C26B -12.7(10) . . . . ?
O1B Co1B O2B C2B 2.6(4) . . . . ?
O1B C1B C6B C5B -176.2(5) . . . . ?
O2A Co1A O1A C1A -2.4(3) . . . . ?
O2A C2A C1A O1A 1.9(7) . . . . ?
O2A C2A C1A C6A -178.8(5) . . . . ?
O2A C2A C3A C4A 177.7(5) . . . . ?
O1A Co1A O2A C2A 3.4(3) . . . . ?
O1A C1A C6A C5A 179.3(5) . . . . ?
N4B Co1B O1B C1B 176.7(3) . . . . ?
N4B C13B C14B N2B 2.3(6) . . . . ?
N4B C13B C14B C15B -177.7(4) . . . . ?
N3B Co1B O1B C1B -100.4(3) . . . . ?
N3B Co1B O2B C2B 93.8(4) . . . . ?
N3B C20B C19B N4B -31.3(6) . . . . ?
N3B C20B C21B C22B 0.1(9) . . . . ?
N3B C24B C23B C22B -2.6(8) . . . . ?
N2A Co1A O1A C1A 177.2(3) . . . . ?
N2A C20A C21A C22A -1.0(7) . . . . ?
N2A C20A C19A N4A 0.3(6) . . . . ?
N2A C24A C23A C22A 0.0(8) . . . . ?
N1A Co1A O2A C2A -93.1(3) . . . . ?
N1A Co1A O1A C1A 86.0(3) . . . . ?
N1A C11A C10A C9A 0.4(8) . . . . ?
N1A C11A C12A N4A -30.0(6) . . . . ?
N1A C7A C8A C9A -1.2(8) . . . . ?
O2B Co1B O1B C1B -3.2(3) . . . . ?
O2B C2B C1B O1B -1.2(7) . . . . ?
O2B C2B C1B C6B 179.8(5) . . . . ?
O2B C2B C3B C4B 178.9(6) . . . . ?
N3A Co1A O2A C2A 99.0(3) . . . . ?
N3A Co1A O1A C1A -93.2(3) . . . . ?
N3A C14A C13A N4A 31.6(6) . . . . ?
N4A Co1A O2A C2A -177.6(3) . . . . ?
N2B Co1B O2B C2B -177.0(4) . . . . ?
N2B C14B C15B C16B -0.1(7) . . . . ?
N1B Co1B O1B C1B 92.3(3) . . . . ?
N1B Co1B O2B C2B -85.1(4) . . . . ?
N1B C11B C12B N4B 24.4(6) . . . . ?
N1B C11B C10B C9B 0.5(8) . . . . ?
C33A C34A C35A C36A -2.1(9) . . . . ?
C33A C38A C37A C36A -0.8(8) . . . . ?
C17B C16B C15B C14B 0.3(7) . . . . ?
C27B C32B C31B C30B -0.1(8) . . . . ?
C27B C28B C29B C30B -1.1(8) . . . . ?
C32B C27B C28B C29B 2.3(7) . . . . ?
C32B C27B B2 C33B -107.6(5) . . . . ?
C32B C27B B2 C39B 11.1(6) . . . . ?
C32B C27B B2 C50B 132.7(4) . . . . ?
C32B C31B C30B C29B 1.4(8) . . . . ?
C42B C43B C44B C39B -0.8(7) . . . . ?
C42B C41B C40B C39B -0.4(7) . . . . ?
C31B C30B C29B C28B -0.9(8) . . . . ?
C46A C45A C50A C49A -1.5(7) . . . . ?
C46A C45A B1 C33A 162.1(4) . . . . ?
C46A C45A B1 C27A -76.7(5) . . . . ?
C46A C45A B1 C39A 48.8(5) . . . . ?
C46A C47A C48A C49A -1.1(8) . . . . ?
C20A N2A C24A C23A -1.3(7) . . . . ?
C20A C21A C22A C23A -0.3(7) . . . . ?
C38B C33B C34B C35B -0.5(7) . . . . ?
C38B C33B B2 C27B 49.8(5) . . . . ?
C38B C33B B2 C39B -71.0(5) . . . . ?
C38B C33B B2 C50B 171.5(4) . . . . ?
C38B C37B C36B C35B -0.4(8) . . . . ?
C43B C42B C41B C40B -0.9(7) . . . . ?
C43B C44B C39B C40B -0.5(6) . . . . ?
C43B C44B C39B B2 -178.4(4) . . . . ?
C27A C30A C31A C32A 0.1(7) . . . . ?
C2B C1B C6B C5B 2.7(8) . . . . ?
C2B C3B C4B C5B -0.4(9) . . . . ?
C29A C32A C31A C30A 0.6(7) . . . . ?
C13B N4B C12B C11B 85.3(5) . . . . ?
C13B N4B C19B C20B -76.1(5) . . . . ?
C13B C14B C15B C16B 179.9(4) . . . . ?
C24A N2A C20A C21A 1.8(7) . . . . ?
C24A N2A C20A C19A -179.6(4) . . . . ?
C16B C17B C18B N2B -2.5(9) . . . . ?
C16B C17B C18B C26C 165.9(15) . . . . ?
C44B C39B C40B C41B 1.0(6) . . . . ?
C44B C39B B2 C27B -132.1(4) . . . . ?
C44B C39B B2 C33B -17.8(6) . . . . ?
C44B C39B B2 C50B 102.4(4) . . . . ?
C21A C20A C19A N4A 179.0(4) . . . . ?
C21A C22A C23A C24A 0.7(8) . . . . ?
C28A C27A C30A C31A -1.4(6) . . . . ?
C28A C27A B1 C33A 60.4(5) . . . . ?
C28A C27A B1 C45A -60.2(5) . . . . ?
C28A C27A B1 C39A 175.0(4) . . . . ?
C28A C29A C32A C31A 0.1(7) . . . . ?
C33B C38B C37B C36B -0.6(8) . . . . ?
C45A C46A C47A C48A -1.0(8) . . . . ?
C45A C50A C49A C48A -0.4(8) . . . . ?
C15A C14A C13A N4A -148.8(5) . . . . ?
C45B C50B B2 C27B 179.4(4) . . . . ?
C45B C50B B2 C33B 64.4(5) . . . . ?
C45B C50B B2 C39B -55.4(5) . . . . ?
C45B C46B C47B C48B -0.4(7) . . . . ?
C34A C33A C38A C37A -0.2(7) . . . . ?
C34A C33A B1 C27A 177.2(4) . . . . ?
C34A C33A B1 C45A -64.1(5) . . . . ?
C34A C33A B1 C39A 55.7(5) . . . . ?
C38A C33A C34A C35A 1.6(8) . . . . ?
C38A C33A B1 C27A 1.6(6) . . . . ?
C38A C33A B1 C45A 120.3(5) . . . . ?
C38A C33A B1 C39A -119.9(5) . . . . ?
C44A C43A C42A C41A -0.1(10) . . . . ?
C44A C39A C40A C41A -0.5(8) . . . . ?
C44A C39A B1 C33A 67.9(5) . . . . ?
C44A C39A B1 C27A -52.0(6) . . . . ?
C44A C39A B1 C45A -173.9(4) . . . . ?
C49B C50B B2 C27B -2.1(6) . . . . ?
C49B C50B B2 C33B -117.2(4) . . . . ?
C49B C50B B2 C39B 123.1(4) . . . . ?
C49B C48B C47B C46B 1.6(7) . . . . ?
C37B C38B C33B C34B 1.0(7) . . . . ?
C37B C38B C33B B2 -175.1(5) . . . . ?
C37B C36B C35B C34B 1.0(8) . . . . ?
C1B C2B C3B C4B 1.5(9) . . . . ?
C1B C6B C5B C4B -1.7(9) . . . . ?
C20B N3B C24B C23B 2.3(7) . . . . ?
C20B N3B C24B C25B -176.8(5) . . . . ?
C20B C21B C22B C23B -0.3(9) . . . . ?
C30A C27A C28A C29A 2.1(6) . . . . ?
C30A C27A B1 C33A -120.5(4) . . . . ?
C30A C27A B1 C45A 118.9(4) . . . . ?
C30A C27A B1 C39A -5.9(6) . . . . ?
C14A N3A C18A C17A -2.3(7) . . . . ?
C14A N3A C18A C26A 177.1(5) . . . . ?
C14A C15A C16A C17A -1.3(9) . . . . ?
C36B C35B C34B C33B -0.5(8) . . . . ?
C50B C45B C46B C47B -1.8(7) . . . . ?
C50B C49B C48B C47B -0.8(7) . . . . ?
C13A N4A C19A C20A -119.8(4) . . . . ?
C13A N4A C12A C11A 152.0(4) . . . . ?
C11B N1B C7B C8B -1.9(9) . . . . ?
C11B N1B C7B C26B 168.0(7) . . . . ?
C12B N4B C13B C14B -118.6(4) . . . . ?
C12B N4B C19B C20B 159.0(4) . . . . ?
C12B C11B C10B C9B -176.8(5) . . . . ?
C11A N1A C7A C25A 179.1(5) . . . . ?
C11A N1A C7A C8A 0.3(7) . . . . ?
C11A C10A C9A C8A -1.2(8) . . . . ?
C46B C45B C50B C49B 2.5(6) . . . . ?
C46B C45B C50B B2 -178.8(4) . . . . ?
C14B N2B C18B C17B 2.6(8) . . . . ?
C14B N2B C18B C26C -165.1(16) . . . . ?
C19A N4A C13A C14A 75.6(5) . . . . ?
C19A N4A C12A C11A -83.5(5) . . . . ?
C19A C20A C21A C22A -179.6(4) . . . . ?
C10A C11A C12A N4A 154.2(4) . . . . ?
C10A C9A C8A C7A 1.6(9) . . . . ?
C43A C44A C39A C40A -1.0(8) . . . . ?
C43A C44A C39A B1 -172.0(5) . . . . ?
C43A C42A C41A C40A -1.4(10) . . . . ?
C32A C29A C28A C27A -1.5(7) . . . . ?
C7A N1A C11A C10A 0.1(7) . . . . ?
C7A N1A C11A C12A -175.7(4) . . . . ?
C48B C49B C50B C45B -1.3(6) . . . . ?
C48B C49B C50B B2 -179.8(4) . . . . ?
C47A C46A C45A C50A 2.2(7) . . . . ?
C47A C46A C45A B1 -179.4(4) . . . . ?
C3B C2B C1B O1B 176.3(5) . . . . ?
C3B C2B C1B C6B -2.7(8) . . . . ?
C3B C4B C5B C6B 0.5(10) . . . . ?
C2A C1A C6A C5A 0.0(8) . . . . ?
C2A C3A C4A C5A 2.1(9) . . . . ?
C34B C33B B2 C27B -125.9(4) . . . . ?
C34B C33B B2 C39B 113.3(5) . . . . ?
C34B C33B B2 C50B -4.3(6) . . . . ?
C18B N2B C14B C13B 178.6(4) . . . . ?
C18B N2B C14B C15B -1.3(7) . . . . ?
C18B C17B C16B C15B 1.0(8) . . . . ?
C24B N3B C20B C19B -179.7(4) . . . . ?
C24B N3B C20B C21B -1.2(7) . . . . ?
C24B C23B C22B C21B 1.5(9) . . . . ?
C50A C45A B1 C33A -19.6(6) . . . . ?
C50A C45A B1 C27A 101.6(5) . . . . ?
C50A C45A B1 C39A -132.9(4) . . . . ?
C50A C49A C48A C47A 1.7(8) . . . . ?
C18A N3A C14A C15A 0.2(7) . . . . ?
C18A N3A C14A C13A 179.8(4) . . . . ?
C18A C17A C16A C15A -0.8(9) . . . . ?
C19B N4B C13B C14B 118.1(4) . . . . ?
C19B N4B C12B C11B -150.4(4) . . . . ?
C19B C20B C21B C22B 178.6(5) . . . . ?
C37A C36A C35A C34A 0.9(9) . . . . ?
C41B C42B C43B C44B 1.5(7) . . . . ?
C40B C39B B2 C27B 50.1(5) . . . . ?
C40B C39B B2 C33B 164.5(4) . . . . ?
C40B C39B B2 C50B -75.4(5) . . . . ?
C16A C15A C14A N3A 1.7(8) . . . . ?
C16A C15A C14A C13A -177.9(5) . . . . ?
C16A C17A C18A N3A 2.8(8) . . . . ?
C16A C17A C18A C26A -176.7(5) . . . . ?
C28B C27B C32B C31B -1.7(7) . . . . ?
C28B C27B B2 C33B 61.2(5) . . . . ?
C28B C27B B2 C39B 179.9(4) . . . . ?
C28B C27B B2 C50B -58.5(5) . . . . ?
C12A N4A C13A C14A -158.9(4) . . . . ?
C12A N4A C19A C20A 116.3(4) . . . . ?
C12A C11A C10A C9A 176.0(5) . . . . ?
C25A C7A C8A C9A 179.9(6) . . . . ?
C9B C8B C7B N1B 0.8(12) . . . . ?
C9B C8B C7B C26B -169.5(8) . . . . ?
C10B C11B C12B N4B -158.1(4) . . . . ?
C10B C9B C8B C7B 1.0(12) . . . . ?
C39A C44A C43A C42A 1.3(9) . . . . ?
C39A C40A C41A C42A 1.7(10) . . . . ?
C1A C2A C3A C4A -2.5(8) . . . . ?
C1A C6A C5A C4A -0.5(9) . . . . ?
C3A C2A C1A O1A -177.9(4) . . . . ?
C3A C2A C1A C6A 1.4(8) . . . . ?
C3A C4A C5A C6A -0.6(9) . . . . ?
C8B C9B C10B C11B -1.6(10) . . . . ?
C7B N1B C11B C12B 178.7(5) . . . . ?
C7B N1B C11B C10B 1.3(8) . . . . ?
C35A C36A C37A C38A 0.5(8) . . . . ?
C40A C39A B1 C33A -102.3(5) . . . . ?
C40A C39A B1 C27A 137.8(5) . . . . ?
C40A C39A B1 C45A 15.9(6) . . . . ?
B2 C27B C32B C31B 167.6(4) . . . . ?
B2 C27B C28B C29B -167.6(5) . . . . ?
B2 C33B C34B C35B 175.4(4) . . . . ?
B2 C39B C40B C41B 179.0(4) . . . . ?
C25B C24B C23B C22B 176.5(6) . . . . ?
C21B C20B C19B N4B 150.2(5) . . . . ?
B1 C33A C34A C35A -174.5(5) . . . . ?
B1 C33A C38A C37A 175.6(4) . . . . ?
B1 C27A C28A C29A -178.7(4) . . . . ?
B1 C27A C30A C31A 179.5(4) . . . . ?
B1 C45A C50A C49A -179.9(4) . . . . ?
B1 C39A C40A C41A 170.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.541(14)
2 0.459(14)

####################################################################### 
# 
# 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_zz1130_275k_0059m
_database_code_depnum_ccdc_archive 'CCDC 2287395'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.464(4)
_cell_length_b                   9.7080(19)
_cell_length_c                   23.147(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.64(3)
_cell_angle_gamma                90
_cell_volume                     4576.3(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1357
_cell_measurement_temperature    276.0(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83740
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.260
_diffrn_reflns_theta_min         1.268
_diffrn_ambient_temperature      276.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11368
_reflns_number_total             13668
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0283(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13668
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0783
_refine_ls_restrained_S_all      1.057
_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)+(0.1263P)²+2.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2341
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.000001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21198(2) 0.53868(3) 0.49128(2) 0.04377(13) Uani 1 1 d . . . . .
O1 O 0.20465(13) 0.5474(2) 0.57049(9) 0.0679(6) Uani 1 1 d . . . . .
O2 O 0.17179(10) 0.7185(2) 0.48537(9) 0.0608(5) Uani 1 1 d . . . . .
N1 N 0.12233(10) 0.4557(2) 0.46927(8) 0.0460(4) Uani 1 1 d . . . . .
N2 N 0.24442(10) 0.3394(2) 0.48543(9) 0.0496(4) Uani 1 1 d . . . . .
N3 N 0.29981(10) 0.6332(2) 0.49195(9) 0.0480(4) Uani 1 1 d . . . . .
N4 N 0.21774(9) 0.54441(18) 0.40628(8) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.17840(12) 0.6719(3) 0.58460(11) 0.0492(5) Uani 1 1 d . . . . .
C2 C 0.16070(13) 0.7578(3) 0.53869(12) 0.0539(6) Uani 1 1 d . . . . .
C3 C 0.13034(15) 0.8827(3) 0.55159(14) 0.0634(7) Uani 1 1 d . . . . .
H3 H 0.115622 0.942464 0.521719 0.076 Uiso 1 1 calc R U . . .
C4 C 0.12220(16) 0.9173(3) 0.60913(15) 0.0643(7) Uani 1 1 d . . . . .
H4 H 0.102825 1.001173 0.616745 0.077 Uiso 1 1 calc R U . . .
C5 C 0.14257(13) 0.8284(3) 0.65638(14) 0.0579(6) Uani 1 1 d . . . . .
C6 C 0.17023(14) 0.7037(3) 0.64208(13) 0.0587(6) Uani 1 1 d . . . . .
H6 H 0.183413 0.640800 0.671233 0.070 Uiso 1 1 calc R U . . .
C7 C 0.13319(17) 0.8743(4) 0.71733(14) 0.0700(8) Uani 1 1 d . . . . .
C8 C 0.1591(4) 0.7645(7) 0.76146(19) 0.137(3) Uani 1 1 d . . . . .
H8A H 0.131197 0.684938 0.757578 0.206 Uiso 1 1 calc R U . . .
H8B H 0.159414 0.801011 0.800036 0.206 Uiso 1 1 calc R U . . .
H8C H 0.202935 0.739009 0.754372 0.206 Uiso 1 1 calc R U . . .
C9 C 0.0608(2) 0.8999(5) 0.72487(19) 0.0913(12) Uani 1 1 d . . . . .
H9A H 0.042659 0.962642 0.695478 0.137 Uiso 1 1 calc R U . . .
H9B H 0.056979 0.938875 0.762516 0.137 Uiso 1 1 calc R U . . .
H9C H 0.037245 0.814312 0.721353 0.137 Uiso 1 1 calc R U . . .
C10 C 0.1720(3) 1.0025(7) 0.7338(3) 0.134(2) Uani 1 1 d . . . . .
H10A H 0.218049 0.983137 0.734157 0.201 Uiso 1 1 calc R U . . .
H10B H 0.162698 1.032378 0.771645 0.201 Uiso 1 1 calc R U . . .
H10C H 0.160035 1.073838 0.705999 0.201 Uiso 1 1 calc R U . . .
C11 C 0.08306(15) 0.3918(4) 0.50345(12) 0.0707(9) Uani 1 1 d . . . . .
H11 H 0.094305 0.389893 0.543363 0.085 Uiso 0.473(3) 1 calc R U P A 2
C12 C 0.02569(18) 0.3280(5) 0.48025(17) 0.0930(14) Uani 1 1 d . . . . .
H12 H -0.001378 0.284426 0.504594 0.112 Uiso 1 1 calc R U . . .
C13 C 0.00891(17) 0.3294(5) 0.42151(16) 0.0841(11) Uani 1 1 d . . . . .
H13 H -0.029446 0.287036 0.405547 0.101 Uiso 1 1 calc R U . . .
C14 C 0.04975(14) 0.3944(4) 0.38670(12) 0.0647(7) Uani 1 1 d . . . . .
H14 H 0.039771 0.395686 0.346628 0.078 Uiso 1 1 calc R U . . .
C15 C 0.10578(11) 0.4578(2) 0.41177(10) 0.0448(5) Uani 1 1 d . . . . .
C16 C 0.14980(12) 0.5396(3) 0.37681(10) 0.0510(5) Uani 1 1 d . . . . .
H16A H 0.150457 0.498214 0.338735 0.061 Uiso 1 1 calc R U . . .
H16B H 0.132869 0.632596 0.371644 0.061 Uiso 1 1 calc R U . . .
C17 C 0.25740(12) 0.4249(3) 0.39055(10) 0.0474(5) Uani 1 1 d . . . . .
H17A H 0.303422 0.450561 0.393528 0.057 Uiso 1 1 calc R U . . .
H17B H 0.244339 0.398706 0.350648 0.057 Uiso 1 1 calc R U . . .
C18 C 0.24845(11) 0.3060(2) 0.42936(11) 0.0451(5) Uani 1 1 d . . . . .
C19 C 0.24733(16) 0.1718(3) 0.41009(18) 0.0727(9) Uani 1 1 d . . . . .
H19 H 0.248170 0.151293 0.370925 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2449(2) 0.0670(3) 0.4517(3) 0.0906(14) Uani 1 1 d . . . . .
H20 H 0.243385 -0.025035 0.440477 0.109 Uiso 1 1 calc R U . . .
C21 C 0.2447(2) 0.1011(4) 0.5074(2) 0.0909(13) Uani 1 1 d . . . . .
H21 H 0.245860 0.031562 0.535092 0.109 Uiso 1 1 calc R U . . .
C22 C 0.24285(19) 0.2357(4) 0.52501(16) 0.0769(9) Uani 1 1 d . . . . .
H22 H 0.240514 0.256342 0.563993 0.092 Uiso 0.321(3) 1 calc R U P B 2
C23 C 0.25123(13) 0.6748(3) 0.39404(11) 0.0512(5) Uani 1 1 d . . . . .
H23A H 0.220337 0.750780 0.392985 0.061 Uiso 1 1 calc R U . . .
H23B H 0.268675 0.669374 0.356625 0.061 Uiso 1 1 calc R U . . .
C24 C 0.30620(12) 0.6982(2) 0.44128(11) 0.0474(5) Uani 1 1 d . . . . .
C25 C 0.35849(14) 0.7821(3) 0.43306(14) 0.0594(6) Uani 1 1 d . . . . .
H25 H 0.362278 0.823722 0.397350 0.071 Uiso 1 1 calc R U . . .
C26 C 0.40573(15) 0.8030(3) 0.47984(17) 0.0701(8) Uani 1 1 d . . . . .
H26 H 0.440731 0.862514 0.476278 0.084 Uiso 1 1 calc R U . . .
C27 C 0.40034(16) 0.7359(3) 0.53066(15) 0.0676(8) Uani 1 1 d . . . . .
H27 H 0.431778 0.749456 0.561975 0.081 Uiso 1 1 calc R U . . .
C28 C 0.34782(15) 0.6469(3) 0.53601(12) 0.0614(7) Uani 1 1 d . . . . .
H28 H 0.345804 0.596855 0.570042 0.074 Uiso 0.207(3) 1 calc R U P C 2
C29 C 0.3479(2) 0.5554(5) 0.58918(17) 0.0756(12) Uani 0.793(3) 1 d . . P C 1
H29A H 0.313818 0.584399 0.612119 0.113 Uiso 0.793(3) 1 calc R U P C 1
H29B H 0.389677 0.562314 0.611873 0.113 Uiso 0.793(3) 1 calc R U P C 1
H29C H 0.340419 0.461609 0.577185 0.113 Uiso 0.793(3) 1 calc R U P C 1
C30 C 0.2363(5) 0.2602(7) 0.5864(2) 0.127(4) Uani 0.679(3) 1 d . . P B 1
H30A H 0.209176 0.189815 0.600757 0.191 Uiso 0.679(3) 1 calc R U P B 1
H30B H 0.216485 0.348632 0.590958 0.191 Uiso 0.679(3) 1 calc R U P B 1
H30C H 0.278914 0.258149 0.607775 0.191 Uiso 0.679(3) 1 calc R U P B 1
C31 C 0.1009(5) 0.3627(14) 0.5677(3) 0.122(4) Uani 0.527(3) 1 d . . P A 1
H31A H 0.146625 0.382025 0.577639 0.183 Uiso 0.527(3) 1 calc R U P A 1
H31B H 0.092357 0.267668 0.575562 0.183 Uiso 0.527(3) 1 calc R U P A 1
H31C H 0.074968 0.420125 0.590311 0.183 Uiso 0.527(3) 1 calc R U P A 1
C32 C 0.44044(11) 0.2466(3) 0.35500(10) 0.0472(5) Uani 1 1 d . . . . .
C33 C 0.41793(13) 0.1838(3) 0.40359(11) 0.0566(6) Uani 1 1 d . . . . .
H33 H 0.405218 0.091874 0.401079 0.068 Uiso 1 1 calc R U . . .
C34 C 0.41381(15) 0.2535(5) 0.45551(13) 0.0751(10) Uani 1 1 d . . . . .
H34 H 0.399109 0.207500 0.487021 0.090 Uiso 1 1 calc R U . . .
C35 C 0.43134(16) 0.3901(5) 0.46062(17) 0.0847(12) Uani 1 1 d . . . . .
H35 H 0.429026 0.436702 0.495471 0.102 Uiso 1 1 calc R U . . .
C36 C 0.45218(17) 0.4562(4) 0.41369(19) 0.0793(11) Uani 1 1 d . . . . .
H36 H 0.463361 0.549005 0.416350 0.095 Uiso 1 1 calc R U . . .
C37 C 0.45683(14) 0.3855(3) 0.36173(14) 0.0613(7) Uani 1 1 d . . . . .
H37 H 0.471378 0.432719 0.330470 0.074 Uiso 1 1 calc R U . . .
C38 C 0.44666(13) 0.2484(3) 0.23799(11) 0.0519(5) Uani 1 1 d . . . . .
C39 C 0.39902(16) 0.3517(3) 0.22911(15) 0.0669(7) Uani 1 1 d . . . . .
H39 H 0.373729 0.371802 0.259286 0.080 Uiso 1 1 calc R U . . .
C40 C 0.3874(2) 0.4255(4) 0.17810(19) 0.0902(13) Uani 1 1 d . . . . .
H40 H 0.355160 0.493253 0.174898 0.108 Uiso 1 1 calc R U . . .
C41 C 0.4226(3) 0.3998(6) 0.13279(19) 0.1085(19) Uani 1 1 d . . . . .
H41 H 0.415138 0.450122 0.098588 0.130 Uiso 1 1 calc R U . . .
C42 C 0.4703(3) 0.2968(6) 0.13821(15) 0.1017(16) Uani 1 1 d . . . . .
H42 H 0.494561 0.277373 0.107292 0.122 Uiso 1 1 calc R U . . .
C43 C 0.48165(18) 0.2223(4) 0.19005(12) 0.0707(8) Uani 1 1 d . . . . .
H43 H 0.513402 0.153459 0.192749 0.085 Uiso 1 1 calc R U . . .
C44 C 0.53455(11) 0.1142(3) 0.31545(10) 0.0467(5) Uani 1 1 d . . . . .
C45 C 0.58703(13) 0.1882(3) 0.29747(14) 0.0611(6) Uani 1 1 d . . . . .
H45 H 0.578089 0.260185 0.271397 0.073 Uiso 1 1 calc R U . . .
C46 C 0.65235(15) 0.1599(4) 0.31651(18) 0.0757(9) Uani 1 1 d . . . . .
H46 H 0.685698 0.212553 0.303090 0.091 Uiso 1 1 calc R U . . .
C47 C 0.66739(16) 0.0558(4) 0.35460(18) 0.0767(9) Uani 1 1 d . . . . .
H47 H 0.710958 0.035313 0.366816 0.092 Uiso 1 1 calc R U . . .
C48 C 0.61735(17) -0.0190(4) 0.37493(16) 0.0716(8) Uani 1 1 d . . . . .
H48 H 0.626941 -0.089396 0.401694 0.086 Uiso 1 1 calc R U . . .
C49 C 0.55197(14) 0.0107(3) 0.35532(13) 0.0589(6) Uani 1 1 d . . . . .
H49 H 0.518866 -0.040997 0.369615 0.071 Uiso 1 1 calc R U . . .
C50 C 0.42986(15) -0.1064(3) 0.27254(12) 0.0577(6) Uani 1 1 d . . . . .
H50 H 0.474592 -0.121053 0.271207 0.069 Uiso 1 1 calc R U . . .
C51 C 0.40883(12) 0.0242(2) 0.28665(10) 0.0446(5) Uani 1 1 d . . . . .
C52 C 0.34061(13) 0.0394(3) 0.28636(11) 0.0533(6) Uani 1 1 d . . . . .
H52 H 0.323881 0.125222 0.295000 0.064 Uiso 1 1 calc R U . . .
C53 C 0.29691(16) -0.0691(4) 0.27365(12) 0.0671(8) Uani 1 1 d . . . . .
H53 H 0.251996 -0.054798 0.273838 0.081 Uiso 1 1 calc R U . . .
C54 C 0.32014(19) -0.1966(4) 0.26088(12) 0.0729(9) Uani 1 1 d . . . . .
H54 H 0.291188 -0.269396 0.252659 0.087 Uiso 1 1 calc R U . . .
C55 C 0.38709(19) -0.2163(3) 0.26029(14) 0.0711(8) Uani 1 1 d . . . . .
H55 H 0.403391 -0.302554 0.251751 0.085 Uiso 1 1 calc R U . . .
B1 B 0.45734(12) 0.1581(3) 0.29796(11) 0.0435(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 O1 1.856(2) . ?
Co1 O2 1.929(2) . ?
Co1 N1 2.023(2) . ?
Co1 N2 2.054(2) . ?
Co1 N3 2.016(2) . ?
Co1 N4 1.9833(18) . ?
O1 C1 1.374(3) . ?
O2 C2 1.332(3) . ?
N1 C11 1.335(3) . ?
N1 C15 1.341(3) . ?
N2 C18 1.348(3) . ?
N2 C22 1.363(4) . ?
N3 C24 1.350(3) . ?
N3 C28 1.352(3) . ?
N4 C16 1.488(3) . ?
N4 C17 1.482(3) . ?
N4 C23 1.480(3) . ?
C1 C2 1.371(4) . ?
C1 C6 1.392(4) . ?
C2 C3 1.408(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.423(5) . ?
C5 C6 1.391(4) . ?
C5 C7 1.510(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.534(6) . ?
C7 C9 1.529(5) . ?
C7 C10 1.505(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C11 C31 1.522(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 C16 1.497(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.485(4) . ?
C18 C19 1.376(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.406(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.330(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C22 H22 0.9300 . ?
C22 C30 1.459(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.507(3) . ?
C24 C25 1.373(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.518(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.397(4) . ?
C32 C37 1.394(4) . ?
C32 B1 1.640(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.399(4) . ?
C38 C43 1.402(4) . ?
C38 B1 1.638(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.352(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.401(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(4) . ?
C44 C49 1.386(4) . ?
C44 B1 1.648(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.393(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.357(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.400(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.388(4) . ?
C50 C55 1.392(4) . ?
C51 C52 1.403(4) . ?
C51 B1 1.641(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.394(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.368(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.385(6) . ?
C55 H55 0.9300 . ?

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 O2 87.33(9) . . ?
O1 Co1 N1 96.18(10) . . ?
O1 Co1 N2 99.57(9) . . ?
O1 Co1 N3 97.47(11) . . ?
O1 Co1 N4 175.59(9) . . ?
O2 Co1 N1 88.44(9) . . ?
O2 Co1 N2 170.40(9) . . ?
O2 Co1 N3 87.85(9) . . ?
O2 Co1 N4 88.32(8) . . ?
N1 Co1 N2 84.21(9) . . ?
N3 Co1 N1 165.66(8) . . ?
N3 Co1 N2 97.78(9) . . ?
N4 Co1 N1 84.39(8) . . ?
N4 Co1 N2 84.83(8) . . ?
N4 Co1 N3 81.67(8) . . ?
C1 O1 Co1 110.27(16) . . ?
C2 O2 Co1 107.67(17) . . ?
C11 N1 Co1 128.31(19) . . ?
C11 N1 C15 119.2(2) . . ?
C15 N1 Co1 112.23(16) . . ?
C18 N2 Co1 109.92(16) . . ?
C18 N2 C22 118.5(3) . . ?
C22 N2 Co1 128.4(2) . . ?
C24 N3 Co1 111.63(16) . . ?
C24 N3 C28 119.0(2) . . ?
C28 N3 Co1 129.2(2) . . ?
C16 N4 Co1 108.06(14) . . ?
C17 N4 Co1 108.01(13) . . ?
C17 N4 C16 111.87(18) . . ?
C23 N4 Co1 106.72(14) . . ?
C23 N4 C16 111.61(18) . . ?
C23 N4 C17 110.34(19) . . ?
O1 C1 C6 120.6(2) . . ?
C2 C1 O1 115.5(2) . . ?
C2 C1 C6 124.0(3) . . ?
O2 C2 C1 119.2(3) . . ?
O2 C2 C3 124.2(2) . . ?
C1 C2 C3 116.6(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C7 119.0(3) . . ?
C6 C5 C4 116.1(3) . . ?
C6 C5 C7 124.9(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C5 C7 C8 110.5(3) . . ?
C5 C7 C9 111.6(3) . . ?
C9 C7 C8 108.2(4) . . ?
C10 C7 C5 111.6(3) . . ?
C10 C7 C8 105.5(5) . . ?
C10 C7 C9 109.3(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 . . ?
N1 C11 H11 119.6 . . ?
N1 C11 C12 120.9(3) . . ?
N1 C11 C31 124.4(4) . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C31 114.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 122.0(2) . . ?
N1 C15 C16 116.0(2) . . ?
C14 C15 C16 122.0(2) . . ?
N4 C16 C15 110.71(19) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 C18 110.92(18) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
N2 C18 C17 114.7(2) . . ?
N2 C18 C19 122.6(3) . . ?
C19 C18 C17 122.6(3) . . ?
C18 C19 H19 121.2 . . ?
C18 C19 C20 117.6(4) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.9(4) . . ?
C22 C21 H21 119.0 . . ?
N2 C22 C21 120.0(4) . . ?
N2 C22 H22 120.0 . . ?
N2 C22 C30 123.0(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C30 116.9(4) . . ?
N4 C23 H23A 110.0 . . ?
N4 C23 H23B 110.0 . . ?
N4 C23 C24 108.45(19) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
N3 C24 C23 115.5(2) . . ?
N3 C24 C25 122.8(2) . . ?
C25 C24 C23 121.7(2) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.0(3) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
N3 C28 C27 120.3(3) . . ?
N3 C28 H28 119.9 . . ?
N3 C28 C29 119.8(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 119.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 B1 122.1(2) . . ?
C37 C32 C33 115.3(2) . . ?
C37 C32 B1 121.9(2) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.5(3) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 122.4(3) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C43 114.6(3) . . ?
C39 C38 B1 122.7(2) . . ?
C43 C38 B1 122.5(3) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 C38 123.8(4) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 118.9(4) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.0 . . ?
C42 C43 C38 122.0(4) . . ?
C42 C43 H43 119.0 . . ?
C45 C44 B1 122.9(2) . . ?
C49 C44 C45 114.7(2) . . ?
C49 C44 B1 121.9(2) . . ?
C44 C45 H45 118.3 . . ?
C44 C45 C46 123.3(3) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 122.7(3) . . ?
C44 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C51 C50 H50 118.5 . . ?
C51 C50 C55 123.0(3) . . ?
C55 C50 H50 118.5 . . ?
C50 C51 C52 115.2(2) . . ?
C50 C51 B1 124.4(2) . . ?
C52 C51 B1 120.2(2) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 C51 122.6(3) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(3) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 H55 120.2 . . ?
C54 C55 C50 119.7(3) . . ?
C54 C55 H55 120.2 . . ?
C32 B1 C44 102.16(17) . . ?
C32 B1 C51 111.79(19) . . ?
C38 B1 C32 112.4(2) . . ?
C38 B1 C44 113.1(2) . . ?
C38 B1 C51 105.09(18) . . ?
C51 B1 C44 112.6(2) . . ?

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 3.0(3) . . . . ?
Co1 O1 C1 C6 -177.9(2) . . . . ?
Co1 O2 C2 C1 0.3(3) . . . . ?
Co1 O2 C2 C3 -178.4(2) . . . . ?
Co1 N1 C11 C12 -173.3(3) . . . . ?
Co1 N1 C11 C31 -3.1(8) . . . . ?
Co1 N1 C15 C14 173.5(2) . . . . ?
Co1 N1 C15 C16 -9.8(3) . . . . ?
Co1 N2 C18 C17 24.9(2) . . . . ?
Co1 N2 C18 C19 -157.9(2) . . . . ?
Co1 N2 C22 C21 157.2(3) . . . . ?
Co1 N2 C22 C30 -20.0(7) . . . . ?
Co1 N3 C24 C23 -6.1(3) . . . . ?
Co1 N3 C24 C25 172.9(2) . . . . ?
Co1 N3 C28 C27 -169.0(2) . . . . ?
Co1 N3 C28 C29 16.7(4) . . . . ?
Co1 N4 C16 C15 -31.5(2) . . . . ?
Co1 N4 C17 C18 31.8(2) . . . . ?
Co1 N4 C23 C24 40.2(2) . . . . ?
O1 C1 C2 O2 -2.2(4) . . . . ?
O1 C1 C2 C3 176.6(3) . . . . ?
O1 C1 C6 C5 -178.8(3) . . . . ?
O2 Co1 O1 C1 -2.3(2) . . . . ?
O2 C2 C3 C4 -178.3(3) . . . . ?
N1 Co1 O1 C1 -90.4(2) . . . . ?
N1 C11 C12 C13 0.4(7) . . . . ?
N1 C15 C16 N4 27.9(3) . . . . ?
N2 Co1 O1 C1 -175.56(19) . . . . ?
N2 C18 C19 C20 -2.9(4) . . . . ?
N3 Co1 O1 C1 85.2(2) . . . . ?
N3 C24 C25 C26 -1.7(4) . . . . ?
N4 C17 C18 N2 -38.8(3) . . . . ?
N4 C17 C18 C19 144.0(2) . . . . ?
N4 C23 C24 N3 -22.8(3) . . . . ?
N4 C23 C24 C25 158.2(2) . . . . ?
C1 C2 C3 C4 2.9(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C7 178.9(3) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C7 C8 -179.3(4) . . . . ?
C4 C5 C7 C9 60.3(4) . . . . ?
C4 C5 C7 C10 -62.3(5) . . . . ?
C6 C1 C2 O2 178.7(3) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C6 C5 C7 C8 0.6(5) . . . . ?
C6 C5 C7 C9 -119.9(4) . . . . ?
C6 C5 C7 C10 117.6(5) . . . . ?
C7 C5 C6 C1 -178.3(3) . . . . ?
C11 N1 C15 C14 -0.8(4) . . . . ?
C11 N1 C15 C16 175.9(3) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 N1 1.3(5) . . . . ?
C13 C14 C15 C16 -175.3(3) . . . . ?
C14 C15 C16 N4 -155.3(3) . . . . ?
C15 N1 C11 C12 0.0(5) . . . . ?
C15 N1 C11 C31 170.2(7) . . . . ?
C16 N4 C17 C18 -87.0(2) . . . . ?
C16 N4 C23 C24 158.1(2) . . . . ?
C17 N4 C16 C15 87.3(2) . . . . ?
C17 N4 C23 C24 -76.9(2) . . . . ?
C17 C18 C19 C20 174.0(3) . . . . ?
C18 N2 C22 C21 -0.6(5) . . . . ?
C18 N2 C22 C30 -177.9(6) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 4.0(6) . . . . ?
C20 C21 C22 N2 -3.3(6) . . . . ?
C20 C21 C22 C30 174.1(6) . . . . ?
C22 N2 C18 C17 -173.5(3) . . . . ?
C22 N2 C18 C19 3.7(4) . . . . ?
C23 N4 C16 C15 -148.5(2) . . . . ?
C23 N4 C17 C18 148.10(19) . . . . ?
C23 C24 C25 C26 177.2(3) . . . . ?
C24 N3 C28 C27 5.2(4) . . . . ?
C24 N3 C28 C29 -169.0(3) . . . . ?
C24 C25 C26 C27 2.9(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 N3 -4.0(5) . . . . ?
C26 C27 C28 C29 170.2(3) . . . . ?
C28 N3 C24 C23 178.7(2) . . . . ?
C28 N3 C24 C25 -2.3(4) . . . . ?
C31 C11 C12 C13 -170.8(7) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C32 C37 C36 1.1(4) . . . . ?
C33 C32 B1 C38 151.2(2) . . . . ?
C33 C32 B1 C44 -87.3(3) . . . . ?
C33 C32 B1 C51 33.3(3) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C35 C36 C37 C32 0.3(5) . . . . ?
C37 C32 C33 C34 -1.7(4) . . . . ?
C37 C32 B1 C38 -38.6(3) . . . . ?
C37 C32 B1 C44 82.9(3) . . . . ?
C37 C32 B1 C51 -156.5(2) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C39 C38 C43 C42 1.4(4) . . . . ?
C39 C38 B1 C32 -31.7(3) . . . . ?
C39 C38 B1 C44 -146.7(2) . . . . ?
C39 C38 B1 C51 90.1(3) . . . . ?
C39 C40 C41 C42 0.7(6) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C41 C42 C43 C38 -0.5(6) . . . . ?
C43 C38 C39 C40 -1.3(4) . . . . ?
C43 C38 B1 C32 152.5(2) . . . . ?
C43 C38 B1 C44 37.5(3) . . . . ?
C43 C38 B1 C51 -85.7(3) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C45 C44 C49 C48 -1.4(4) . . . . ?
C45 C44 B1 C32 -96.0(3) . . . . ?
C45 C44 B1 C38 25.0(3) . . . . ?
C45 C44 B1 C51 143.9(2) . . . . ?
C45 C46 C47 C48 -1.4(6) . . . . ?
C46 C47 C48 C49 1.4(6) . . . . ?
C47 C48 C49 C44 0.1(5) . . . . ?
C49 C44 C45 C46 1.4(5) . . . . ?
C49 C44 B1 C32 75.6(3) . . . . ?
C49 C44 B1 C38 -163.4(2) . . . . ?
C49 C44 B1 C51 -44.5(3) . . . . ?
C50 C51 C52 C53 0.9(4) . . . . ?
C50 C51 B1 C32 -136.2(2) . . . . ?
C50 C51 B1 C38 101.6(3) . . . . ?
C50 C51 B1 C44 -21.8(3) . . . . ?
C51 C50 C55 C54 1.2(5) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C52 C51 B1 C32 49.0(3) . . . . ?
C52 C51 B1 C38 -73.2(3) . . . . ?
C52 C51 B1 C44 163.3(2) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C53 C54 C55 C50 -0.1(5) . . . . ?
C55 C50 C51 C52 -1.5(4) . . . . ?
C55 C50 C51 B1 -176.6(3) . . . . ?
B1 C32 C33 C34 169.1(2) . . . . ?
B1 C32 C37 C36 -169.7(3) . . . . ?
B1 C38 C39 C40 -177.4(3) . . . . ?
B1 C38 C43 C42 177.5(3) . . . . ?
B1 C44 C45 C46 173.6(3) . . . . ?
B1 C44 C49 C48 -173.6(3) . . . . ?
B1 C51 C52 C53 176.2(2) . . . . ?

_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_zz1130_400k_0064m
_database_code_depnum_ccdc_archive 'CCDC 2287394'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.716(4)
_cell_length_b                   9.795(2)
_cell_length_c                   23.515(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.47(3)
_cell_angle_gamma                90
_cell_volume                     4749.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    400.0(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86859
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.250
_diffrn_reflns_theta_min         1.252
_diffrn_ambient_temperature      400.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10180
_reflns_number_total             13963
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0257(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13963
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.066
_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)+(0.1226P)²+0.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2157
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.00001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21354(2) 0.54472(3) 0.49706(2) 0.06617(12) Uani 1 1 d . . . . .
O1 O 0.20299(10) 0.56408(17) 0.58016(7) 0.0938(5) Uani 1 1 d . . . . .
O2 O 0.16946(9) 0.74144(18) 0.49741(7) 0.0911(4) Uani 1 1 d . . . . .
N1 N 0.11989(8) 0.45662(19) 0.46812(8) 0.0767(4) Uani 1 1 d . . . . .
N2 N 0.24627(8) 0.33686(17) 0.48663(7) 0.0732(4) Uani 1 1 d . . . . .
N3 N 0.30391(8) 0.64611(18) 0.49036(7) 0.0729(4) Uani 1 1 d . . . . .
N4 N 0.21888(8) 0.54728(14) 0.40752(6) 0.0626(3) Uani 1 1 d . . . . .
C1 C 0.17779(10) 0.6819(2) 0.59272(8) 0.0724(4) Uani 1 1 d . . . . .
C2 C 0.15882(10) 0.7738(2) 0.54788(9) 0.0772(5) Uani 1 1 d . . . . .
C3 C 0.12847(13) 0.8978(3) 0.56288(11) 0.0912(6) Uani 1 1 d . . . . .
H3 H 0.113587 0.959299 0.534457 0.109 Uiso 1 1 calc R U . . .
C4 C 0.12115(14) 0.9269(3) 0.61896(12) 0.0917(6) Uani 1 1 d . . . . .
H4 H 0.101867 1.008992 0.627726 0.110 Uiso 1 1 calc R U . . .
C5 C 0.14206(10) 0.8356(2) 0.66441(10) 0.0808(5) Uani 1 1 d . . . . .
C6 C 0.16919(13) 0.7160(3) 0.65055(10) 0.0882(6) Uani 1 1 d . . . . .
H6 H 0.182574 0.654385 0.679397 0.106 Uiso 1 1 calc R U . . .
C7 C 0.13263(16) 0.8804(3) 0.72445(12) 0.1058(8) Uani 1 1 d . . . . .
C8 C 0.1612(3) 0.7759(6) 0.76765(15) 0.197(3) Uani 1 1 d . . . . .
H8A H 0.139354 0.690107 0.761015 0.296 Uiso 1 1 calc R U . . .
H8B H 0.155690 0.807052 0.805588 0.296 Uiso 1 1 calc R U . . .
H8C H 0.206555 0.764566 0.763584 0.296 Uiso 1 1 calc R U . . .
C9 C 0.0626(2) 0.9050(5) 0.73128(18) 0.1463(14) Uani 1 1 d . . . . .
H9A H 0.045981 0.973516 0.704601 0.219 Uiso 1 1 calc R U . . .
H9B H 0.058045 0.935426 0.769495 0.219 Uiso 1 1 calc R U . . .
H9C H 0.038737 0.821705 0.724126 0.219 Uiso 1 1 calc R U . . .
C10 C 0.1710(3) 1.0069(6) 0.7394(2) 0.184(2) Uani 1 1 d . . . . .
H10A H 0.215397 0.992497 0.732300 0.277 Uiso 1 1 calc R U . . .
H10B H 0.168987 1.027788 0.779116 0.277 Uiso 1 1 calc R U . . .
H10C H 0.153409 1.081610 0.716528 0.277 Uiso 1 1 calc R U . . .
C11 C 0.07957(14) 0.3886(4) 0.49913(12) 0.1143(10) Uani 1 1 d . . . . .
H11 H 0.087301 0.388692 0.538740 0.137 Uiso 0.527(3) 1 calc R U P A 2
C12 C 0.02717(17) 0.3187(5) 0.47390(16) 0.1438(15) Uani 1 1 d . . . . .
H12 H -0.000736 0.273565 0.496281 0.173 Uiso 1 1 calc R U . . .
C13 C 0.01620(17) 0.3157(5) 0.41647(16) 0.1401(14) Uani 1 1 d . . . . .
H13 H -0.018696 0.266922 0.398919 0.168 Uiso 1 1 calc R U . . .
C14 C 0.05689(14) 0.3852(4) 0.38435(12) 0.1071(9) Uani 1 1 d . . . . .
H14 H 0.049850 0.385490 0.344692 0.128 Uiso 1 1 calc R U . . .
C15 C 0.10848(10) 0.4546(2) 0.41183(9) 0.0750(5) Uani 1 1 d . . . . .
C16 C 0.15265(11) 0.5404(3) 0.37883(10) 0.0820(6) Uani 1 1 d . . . . .
H16A H 0.154116 0.501892 0.340962 0.098 Uiso 1 1 calc R U . . .
H16B H 0.135102 0.632002 0.374500 0.098 Uiso 1 1 calc R U . . .
C17 C 0.25825(10) 0.4285(2) 0.39336(8) 0.0727(5) Uani 1 1 d . . . . .
H17A H 0.303690 0.454082 0.397081 0.087 Uiso 1 1 calc R U . . .
H17B H 0.246496 0.402567 0.353920 0.087 Uiso 1 1 calc R U . . .
C18 C 0.24899(9) 0.3090(2) 0.43105(9) 0.0706(4) Uani 1 1 d . . . . .
C19 C 0.24614(13) 0.1773(3) 0.41034(14) 0.1018(8) Uani 1 1 d . . . . .
H19 H 0.245806 0.160212 0.371409 0.122 Uiso 1 1 calc R U . . .
C20 C 0.24381(18) 0.0715(3) 0.4487(2) 0.1232(12) Uani 1 1 d . . . . .
H20 H 0.241822 -0.018298 0.435852 0.148 Uiso 1 1 calc R U . . .
C21 C 0.24442(17) 0.0985(3) 0.5046(2) 0.1219(11) Uani 1 1 d . . . . .
H21 H 0.244401 0.026971 0.530624 0.146 Uiso 1 1 calc R U . . .
C22 C 0.24507(15) 0.2318(3) 0.52384(13) 0.1010(7) Uani 1 1 d . . . . .
H22 H 0.244675 0.249420 0.562671 0.121 Uiso 0.262(3) 1 calc R U P B 2
C23 C 0.25122(11) 0.6766(2) 0.39509(9) 0.0803(5) Uani 1 1 d . . . . .
H23A H 0.220460 0.751234 0.395259 0.096 Uiso 1 1 calc R U . . .
H23B H 0.266545 0.672011 0.357423 0.096 Uiso 1 1 calc R U . . .
C24 C 0.30773(10) 0.7029(2) 0.43918(9) 0.0734(4) Uani 1 1 d . . . . .
C25 C 0.35900(12) 0.7834(2) 0.42718(13) 0.0925(6) Uani 1 1 d . . . . .
H25 H 0.360913 0.819979 0.390877 0.111 Uiso 1 1 calc R U . . .
C26 C 0.40746(14) 0.8088(3) 0.47007(16) 0.1066(8) Uani 1 1 d . . . . .
H26 H 0.441998 0.865361 0.463348 0.128 Uiso 1 1 calc R U . . .
C27 C 0.40461(13) 0.7513(3) 0.52195(14) 0.0993(8) Uani 1 1 d . . . . .
H27 H 0.437127 0.768368 0.551154 0.119 Uiso 1 1 calc R U . . .
C28 C 0.35327(12) 0.6670(3) 0.53157(10) 0.0882(6) Uani 1 1 d . . . . .
H28 H 0.352575 0.624062 0.566774 0.106 Uiso 0.211(3) 1 calc R U P C 2
C29 C 0.3538(2) 0.5832(5) 0.58634(15) 0.1162(13) Uani 0.789(3) 1 d . . P C 1
H29A H 0.328986 0.629557 0.612907 0.174 Uiso 0.789(3) 1 calc R U P C 1
H29B H 0.397627 0.572100 0.602917 0.174 Uiso 0.789(3) 1 calc R U P C 1
H29C H 0.335013 0.495112 0.577631 0.174 Uiso 0.789(3) 1 calc R U P C 1
C30 C 0.2401(4) 0.2622(5) 0.58453(19) 0.157(3) Uani 0.738(3) 1 d . . P B 1
H30A H 0.211592 0.197508 0.599879 0.236 Uiso 0.738(3) 1 calc R U P B 1
H30B H 0.223228 0.352715 0.588180 0.236 Uiso 0.738(3) 1 calc R U P B 1
H30C H 0.282310 0.256216 0.605153 0.236 Uiso 0.738(3) 1 calc R U P B 1
C31 C 0.0955(5) 0.3715(15) 0.5631(4) 0.196(6) Uani 0.473(3) 1 d . . P A 1
H31A H 0.141505 0.377972 0.572276 0.294 Uiso 0.473(3) 1 calc R U P A 1
H31B H 0.080597 0.283884 0.574609 0.294 Uiso 0.473(3) 1 calc R U P A 1
H31C H 0.074309 0.442014 0.582768 0.294 Uiso 0.473(3) 1 calc R U P A 1
C32 C 0.44151(9) 0.2490(2) 0.35265(9) 0.0714(4) Uani 1 1 d . . . . .
C33 C 0.41720(11) 0.1896(3) 0.40032(10) 0.0849(6) Uani 1 1 d . . . . .
H33 H 0.403500 0.099210 0.398219 0.102 Uiso 1 1 calc R U . . .
C34 C 0.41287(13) 0.2616(4) 0.45069(12) 0.1116(10) Uani 1 1 d . . . . .
H34 H 0.396492 0.218821 0.481562 0.134 Uiso 1 1 calc R U . . .
C35 C 0.43241(15) 0.3945(5) 0.45537(16) 0.1245(13) Uani 1 1 d . . . . .
H35 H 0.430018 0.441928 0.489354 0.149 Uiso 1 1 calc R U . . .
C36 C 0.45504(16) 0.4555(3) 0.41046(19) 0.1198(12) Uani 1 1 d . . . . .
H36 H 0.467701 0.546570 0.413314 0.144 Uiso 1 1 calc R U . . .
C37 C 0.46005(12) 0.3853(3) 0.35924(13) 0.0951(7) Uani 1 1 d . . . . .
H37 H 0.476146 0.430719 0.328857 0.114 Uiso 1 1 calc R U . . .
C38 C 0.44706(11) 0.2486(2) 0.23745(9) 0.0802(5) Uani 1 1 d . . . . .
C39 C 0.40278(14) 0.3539(3) 0.22872(14) 0.1025(8) Uani 1 1 d . . . . .
H39 H 0.378786 0.377643 0.258697 0.123 Uiso 1 1 calc R U . . .
C40 C 0.3919(2) 0.4267(4) 0.1776(2) 0.1388(16) Uani 1 1 d . . . . .
H40 H 0.361306 0.496514 0.174408 0.167 Uiso 1 1 calc R U . . .
C41 C 0.4255(3) 0.3960(6) 0.1330(2) 0.164(2) Uani 1 1 d . . . . .
H41 H 0.419465 0.446052 0.099322 0.197 Uiso 1 1 calc R U . . .
C42 C 0.4694(3) 0.2879(5) 0.13825(14) 0.1395(15) Uani 1 1 d . . . . .
H42 H 0.491791 0.263390 0.107341 0.167 Uiso 1 1 calc R U . . .
C43 C 0.48010(16) 0.2161(4) 0.18980(11) 0.1065(8) Uani 1 1 d . . . . .
H43 H 0.509908 0.144840 0.192548 0.128 Uiso 1 1 calc R U . . .
C44 C 0.53236(10) 0.1114(2) 0.31382(9) 0.0760(5) Uani 1 1 d . . . . .
C45 C 0.58552(11) 0.1769(3) 0.29418(14) 0.1007(8) Uani 1 1 d . . . . .
H45 H 0.577865 0.246231 0.267374 0.121 Uiso 1 1 calc R U . . .
C46 C 0.64952(14) 0.1443(4) 0.3124(2) 0.1256(11) Uani 1 1 d . . . . .
H46 H 0.683206 0.189352 0.296875 0.151 Uiso 1 1 calc R U . . .
C47 C 0.66266(16) 0.0491(4) 0.3520(2) 0.1229(12) Uani 1 1 d . . . . .
H47 H 0.705495 0.028132 0.364324 0.148 Uiso 1 1 calc R U . . .
C48 C 0.61329(18) -0.0180(4) 0.37447(15) 0.1181(10) Uani 1 1 d . . . . .
H48 H 0.622398 -0.083087 0.402890 0.142 Uiso 1 1 calc R U . . .
C49 C 0.54838(14) 0.0116(3) 0.35456(12) 0.0970(7) Uani 1 1 d . . . . .
H49 H 0.515283 -0.037454 0.369223 0.116 Uiso 1 1 calc R U . . .
C50 C 0.42556(14) -0.1014(3) 0.27358(11) 0.0914(6) Uani 1 1 d . . . . .
H50 H 0.469557 -0.119705 0.273162 0.110 Uiso 1 1 calc R U . . .
C51 C 0.40701(10) 0.0294(2) 0.28591(8) 0.0712(4) Uani 1 1 d . . . . .
C52 C 0.34013(11) 0.0487(3) 0.28485(10) 0.0854(6) Uani 1 1 d . . . . .
H52 H 0.324796 0.135190 0.292746 0.103 Uiso 1 1 calc R U . . .
C53 C 0.29562(15) -0.0550(4) 0.27259(12) 0.1050(10) Uani 1 1 d . . . . .
H53 H 0.251455 -0.037132 0.271884 0.126 Uiso 1 1 calc R U . . .
C54 C 0.31665(19) -0.1836(4) 0.26151(11) 0.1139(11) Uani 1 1 d . . . . .
H54 H 0.286991 -0.254078 0.253904 0.137 Uiso 1 1 calc R U . . .
C55 C 0.3816(2) -0.2078(3) 0.26170(13) 0.1158(10) Uani 1 1 d . . . . .
H55 H 0.396488 -0.294821 0.253943 0.139 Uiso 1 1 calc R U . . .
B1 B 0.45700(10) 0.1591(2) 0.29669(9) 0.0684(4) 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 O1 1.9960(17) . ?
Co1 O2 2.1327(18) . ?
Co1 N1 2.1727(18) . ?
Co1 N2 2.1672(17) . ?
Co1 N3 2.1382(18) . ?
Co1 N4 2.1191(16) . ?
O1 C1 1.312(2) . ?
O2 C2 1.268(3) . ?
N1 C11 1.338(3) . ?
N1 C15 1.322(3) . ?
N2 C18 1.342(3) . ?
N2 C22 1.353(3) . ?
N3 C24 1.335(3) . ?
N3 C28 1.356(3) . ?
N4 C16 1.472(3) . ?
N4 C17 1.477(3) . ?
N4 C23 1.475(2) . ?
C1 C2 1.413(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.428(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.429(4) . ?
C5 C6 1.353(3) . ?
C5 C7 1.509(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.522(5) . ?
C7 C9 1.495(5) . ?
C7 C10 1.496(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.369(4) . ?
C11 C31 1.517(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.348(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(3) . ?
C15 C16 1.510(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.491(3) . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.339(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9300 . ?
C22 C30 1.471(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(3) . ?
C24 C25 1.374(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.350(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.527(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.399(3) . ?
C32 C37 1.394(3) . ?
C32 B1 1.640(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.337(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(4) . ?
C38 C43 1.404(4) . ?
C38 B1 1.643(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.397(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.347(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.401(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(3) . ?
C44 C49 1.387(4) . ?
C44 B1 1.642(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.326(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.364(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.411(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.377(3) . ?
C50 C55 1.394(4) . ?
C51 C52 1.396(3) . ?
C51 B1 1.643(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.366(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.367(5) . ?
C55 H55 0.9300 . ?

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 O2 79.84(6) . . ?
O1 Co1 N1 99.59(8) . . ?
O1 Co1 N2 105.35(7) . . ?
O1 Co1 N3 101.91(8) . . ?
O1 Co1 N4 173.04(6) . . ?
O2 Co1 N1 89.43(7) . . ?
O2 Co1 N2 171.08(7) . . ?
O2 Co1 N3 87.65(7) . . ?
N2 Co1 N1 82.59(7) . . ?
N3 Co1 N1 157.42(7) . . ?
N3 Co1 N2 98.19(7) . . ?
N4 Co1 O2 93.21(6) . . ?
N4 Co1 N1 79.81(7) . . ?
N4 Co1 N2 81.50(6) . . ?
N4 Co1 N3 78.01(7) . . ?
C1 O1 Co1 112.76(13) . . ?
C2 O2 Co1 109.99(14) . . ?
C11 N1 Co1 127.77(17) . . ?
C15 N1 Co1 112.85(14) . . ?
C15 N1 C11 118.5(2) . . ?
C18 N2 Co1 110.12(13) . . ?
C18 N2 C22 118.7(2) . . ?
C22 N2 Co1 128.04(17) . . ?
C24 N3 Co1 112.80(13) . . ?
C24 N3 C28 118.4(2) . . ?
C28 N3 Co1 128.57(16) . . ?
C16 N4 Co1 108.68(13) . . ?
C16 N4 C17 111.79(16) . . ?
C16 N4 C23 111.71(15) . . ?
C17 N4 Co1 107.27(11) . . ?
C23 N4 Co1 105.94(12) . . ?
C23 N4 C17 111.16(17) . . ?
O1 C1 C2 118.72(18) . . ?
O1 C1 C6 120.55(19) . . ?
C2 C1 C6 120.73(19) . . ?
O2 C2 C1 118.6(2) . . ?
O2 C2 C3 124.3(2) . . ?
C1 C2 C3 117.1(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(2) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C7 117.4(2) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C7 124.9(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C5 C7 C8 110.6(2) . . ?
C9 C7 C5 111.2(3) . . ?
C9 C7 C8 110.9(4) . . ?
C9 C7 C10 110.0(4) . . ?
C10 C7 C5 110.4(3) . . ?
C10 C7 C8 103.6(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 . . ?
N1 C11 H11 119.2 . . ?
N1 C11 C12 121.5(3) . . ?
N1 C11 C31 120.5(4) . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C31 117.5(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
N1 C15 C14 122.3(2) . . ?
N1 C15 C16 116.56(18) . . ?
C14 C15 C16 121.0(2) . . ?
N4 C16 C15 111.96(17) . . ?
N4 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N4 C17 H17A 109.1 . . ?
N4 C17 H17B 109.1 . . ?
N4 C17 C18 112.28(15) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N2 C18 C17 116.04(16) . . ?
N2 C18 C19 122.0(2) . . ?
C19 C18 C17 121.9(2) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
N2 C22 C21 120.5(3) . . ?
N2 C22 H22 119.8 . . ?
N2 C22 C30 118.7(3) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C30 120.6(3) . . ?
N4 C23 H23A 109.6 . . ?
N4 C23 H23B 109.6 . . ?
N4 C23 C24 110.33(16) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
N3 C24 C23 116.05(17) . . ?
N3 C24 C25 122.5(2) . . ?
C25 C24 C23 121.4(2) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
N3 C28 C27 120.9(2) . . ?
N3 C28 H28 119.6 . . ?
N3 C28 C29 117.8(2) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 121.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 B1 122.19(19) . . ?
C37 C32 C33 115.2(2) . . ?
C37 C32 B1 122.0(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 121.6(3) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C43 114.7(3) . . ?
C39 C38 B1 123.5(2) . . ?
C43 C38 B1 121.6(2) . . ?
C38 C39 H39 118.0 . . ?
C38 C39 C40 124.0(4) . . ?
C40 C39 H39 118.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(4) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.8(4) . . ?
C42 C43 H43 119.1 . . ?
C45 C44 B1 123.5(2) . . ?
C49 C44 C45 114.2(2) . . ?
C49 C44 B1 122.0(2) . . ?
C44 C45 H45 118.2 . . ?
C44 C45 C46 123.6(3) . . ?
C46 C45 H45 118.2 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 122.1(3) . . ?
C44 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C51 C50 H50 118.4 . . ?
C51 C50 C55 123.2(3) . . ?
C55 C50 H50 118.4 . . ?
C50 C51 C52 114.7(2) . . ?
C50 C51 B1 124.6(2) . . ?
C52 C51 B1 120.56(19) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 C51 123.1(3) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 H55 120.2 . . ?
C54 C55 C50 119.7(3) . . ?
C54 C55 H55 120.2 . . ?
C32 B1 C38 112.04(18) . . ?
C32 B1 C44 102.12(15) . . ?
C32 B1 C51 111.72(16) . . ?
C38 B1 C51 104.81(15) . . ?
C44 B1 C38 113.54(17) . . ?
C44 B1 C51 112.86(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 O1 C1 C2 3.2(3) . . . . ?
Co1 O1 C1 C6 -177.39(18) . . . . ?
Co1 O2 C2 C1 1.2(3) . . . . ?
Co1 O2 C2 C3 -178.60(19) . . . . ?
Co1 N1 C11 C12 -168.9(3) . . . . ?
Co1 N1 C11 C31 3.3(9) . . . . ?
Co1 N1 C15 C14 170.0(2) . . . . ?
Co1 N1 C15 C16 -13.9(2) . . . . ?
Co1 N2 C18 C17 25.5(2) . . . . ?
Co1 N2 C18 C19 -157.16(19) . . . . ?
Co1 N2 C22 C21 155.8(2) . . . . ?
Co1 N2 C22 C30 -20.2(5) . . . . ?
Co1 N3 C24 C23 -4.5(2) . . . . ?
Co1 N3 C24 C25 174.01(19) . . . . ?
Co1 N3 C28 C27 -170.83(18) . . . . ?
Co1 N3 C28 C29 15.4(4) . . . . ?
Co1 N4 C16 C15 -34.0(2) . . . . ?
Co1 N4 C17 C18 33.82(18) . . . . ?
Co1 N4 C23 C24 42.5(2) . . . . ?
O1 C1 C2 O2 -3.0(3) . . . . ?
O1 C1 C2 C3 176.8(2) . . . . ?
O1 C1 C6 C5 -178.6(2) . . . . ?
O2 C2 C3 C4 -177.5(2) . . . . ?
N1 C11 C12 C13 1.3(7) . . . . ?
N1 C15 C16 N4 32.9(3) . . . . ?
N2 C18 C19 C20 -3.4(4) . . . . ?
N3 C24 C25 C26 -1.5(4) . . . . ?
N4 C17 C18 N2 -41.6(2) . . . . ?
N4 C17 C18 C19 141.0(2) . . . . ?
N4 C23 C24 N3 -26.2(3) . . . . ?
N4 C23 C24 C25 155.3(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C3 C4 C5 C7 178.7(3) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C4 C5 C7 C8 -176.5(4) . . . . ?
C4 C5 C7 C9 59.9(4) . . . . ?
C4 C5 C7 C10 -62.4(4) . . . . ?
C6 C1 C2 O2 177.5(2) . . . . ?
C6 C1 C2 C3 -2.7(3) . . . . ?
C6 C5 C7 C8 3.1(5) . . . . ?
C6 C5 C7 C9 -120.5(3) . . . . ?
C6 C5 C7 C10 117.1(4) . . . . ?
C7 C5 C6 C1 -178.6(2) . . . . ?
C11 N1 C15 C14 -0.1(4) . . . . ?
C11 N1 C15 C16 176.1(3) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C13 C14 C15 N1 -0.1(5) . . . . ?
C13 C14 C15 C16 -176.1(3) . . . . ?
C14 C15 C16 N4 -150.9(2) . . . . ?
C15 N1 C11 C12 -0.5(5) . . . . ?
C15 N1 C11 C31 171.7(8) . . . . ?
C16 N4 C17 C18 -85.2(2) . . . . ?
C16 N4 C23 C24 160.63(19) . . . . ?
C17 N4 C16 C15 84.2(2) . . . . ?
C17 N4 C23 C24 -73.7(2) . . . . ?
C17 C18 C19 C20 173.8(3) . . . . ?
C18 N2 C22 C21 -2.2(4) . . . . ?
C18 N2 C22 C30 -178.2(4) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 2.3(6) . . . . ?
C20 C21 C22 N2 -1.2(5) . . . . ?
C20 C21 C22 C30 174.8(5) . . . . ?
C22 N2 C18 C17 -172.9(2) . . . . ?
C22 N2 C18 C19 4.5(3) . . . . ?
C23 N4 C16 C15 -150.50(19) . . . . ?
C23 N4 C17 C18 149.20(16) . . . . ?
C23 C24 C25 C26 176.9(2) . . . . ?
C24 N3 C28 C27 3.6(3) . . . . ?
C24 N3 C28 C29 -170.1(3) . . . . ?
C24 C25 C26 C27 2.0(4) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 N3 -3.1(4) . . . . ?
C26 C27 C28 C29 170.4(3) . . . . ?
C28 N3 C24 C23 -179.7(2) . . . . ?
C28 N3 C24 C25 -1.3(3) . . . . ?
C31 C11 C12 C13 -171.1(8) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C32 C37 C36 0.7(3) . . . . ?
C33 C32 B1 C38 149.54(19) . . . . ?
C33 C32 B1 C44 -88.6(2) . . . . ?
C33 C32 B1 C51 32.3(3) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C37 C32 C33 C34 -0.9(3) . . . . ?
C37 C32 B1 C38 -39.6(3) . . . . ?
C37 C32 B1 C44 82.3(2) . . . . ?
C37 C32 B1 C51 -156.9(2) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C38 C43 C42 1.4(4) . . . . ?
C39 C38 B1 C32 -30.4(3) . . . . ?
C39 C38 B1 C44 -145.5(2) . . . . ?
C39 C38 B1 C51 90.9(2) . . . . ?
C39 C40 C41 C42 2.1(6) . . . . ?
C40 C41 C42 C43 -2.4(6) . . . . ?
C41 C42 C43 C38 0.6(5) . . . . ?
C43 C38 C39 C40 -1.7(4) . . . . ?
C43 C38 B1 C32 154.6(2) . . . . ?
C43 C38 B1 C44 39.5(3) . . . . ?
C43 C38 B1 C51 -84.1(2) . . . . ?
C44 C45 C46 C47 -2.2(6) . . . . ?
C45 C44 C49 C48 1.0(4) . . . . ?
C45 C44 B1 C32 -98.8(3) . . . . ?
C45 C44 B1 C38 22.0(3) . . . . ?
C45 C44 B1 C51 141.1(2) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C46 C47 C48 C49 1.6(6) . . . . ?
C47 C48 C49 C44 -2.5(5) . . . . ?
C49 C44 C45 C46 1.3(4) . . . . ?
C49 C44 B1 C32 73.6(3) . . . . ?
C49 C44 B1 C38 -165.6(2) . . . . ?
C49 C44 B1 C51 -46.5(3) . . . . ?
C50 C51 C52 C53 0.2(3) . . . . ?
C50 C51 B1 C32 -134.8(2) . . . . ?
C50 C51 B1 C38 103.7(2) . . . . ?
C50 C51 B1 C44 -20.4(3) . . . . ?
C51 C50 C55 C54 0.6(4) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C52 C51 B1 C32 49.8(3) . . . . ?
C52 C51 B1 C38 -71.7(2) . . . . ?
C52 C51 B1 C44 164.3(2) . . . . ?
C52 C53 C54 C55 -1.1(4) . . . . ?
C53 C54 C55 C50 0.5(4) . . . . ?
C55 C50 C51 C52 -0.9(4) . . . . ?
C55 C50 C51 B1 -176.5(2) . . . . ?
B1 C32 C33 C34 170.6(2) . . . . ?
B1 C32 C37 C36 -170.7(2) . . . . ?
B1 C38 C39 C40 -177.0(3) . . . . ?
B1 C38 C43 C42 176.8(3) . . . . ?
B1 C44 C45 C46 174.3(3) . . . . ?
B1 C44 C49 C48 -172.1(3) . . . . ?
B1 C51 C52 C53 176.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230_zz1130_400k_0064m   
;
PROBLEM:   Hirshfeld Test Diff for  C41-C42 7.6 su
RESPONSE:  These atoms are correctly assigned. Slight disorder due to thermal
           motion.
;
_vrf_PLAT230_zz1130_400k_0066m   
;
PROBLEM:   Hirshfeld Test Diff for  C41-C42 7.6 su
RESPONSE:  These atoms are correctly assigned. Slight disorder due to thermal
           motion.
;
####################################################################### 
# 
# 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_zz1130_375k_0063m
_database_code_depnum_ccdc_archive 'CCDC 2287388'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.675(4)
_cell_length_b                   9.779(2)
_cell_length_c                   23.468(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.49(3)
_cell_angle_gamma                90
_cell_volume                     4723.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    695
_cell_measurement_temperature    376.0(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86768
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.255
_diffrn_reflns_theta_min         1.255
_diffrn_ambient_temperature      376.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9450
_reflns_number_total             13954
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0324(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13954
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.067
_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)+(0.1283P)²+0.5705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2405
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.00001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21351(2) 0.54373(3) 0.49676(2) 0.06386(14) Uani 1 1 d . . . . .
O1 O 0.20316(12) 0.5631(2) 0.57983(9) 0.0930(6) Uani 1 1 d . . . . .
O2 O 0.16956(11) 0.7403(2) 0.49684(9) 0.0915(5) Uani 1 1 d . . . . .
N1 N 0.11993(10) 0.4560(2) 0.46832(9) 0.0721(5) Uani 1 1 d . . . . .
N2 N 0.24624(10) 0.3362(2) 0.48637(9) 0.0708(5) Uani 1 1 d . . . . .
N3 N 0.30385(10) 0.6448(2) 0.49057(8) 0.0701(4) Uani 1 1 d . . . . .
N4 N 0.21888(9) 0.54694(17) 0.40751(7) 0.0595(4) Uani 1 1 d . . . . .
C1 C 0.17754(12) 0.6822(2) 0.59208(10) 0.0700(5) Uani 1 1 d . . . . .
C2 C 0.15921(13) 0.7731(3) 0.54743(11) 0.0776(6) Uani 1 1 d . . . . .
C3 C 0.12880(16) 0.8975(3) 0.56260(14) 0.0915(8) Uani 1 1 d . . . . .
H3 H 0.114143 0.959324 0.534131 0.110 Uiso 1 1 calc R U . . .
C4 C 0.12106(16) 0.9264(3) 0.61844(15) 0.0893(8) Uani 1 1 d . . . . .
H4 H 0.101392 1.008355 0.627123 0.107 Uiso 1 1 calc R U . . .
C5 C 0.14219(12) 0.8349(3) 0.66416(12) 0.0781(6) Uani 1 1 d . . . . .
C6 C 0.16914(15) 0.7154(3) 0.65050(13) 0.0872(7) Uani 1 1 d . . . . .
H6 H 0.182506 0.653467 0.679322 0.105 Uiso 1 1 calc R U . . .
C7 C 0.13258(18) 0.8804(4) 0.72447(14) 0.1035(10) Uani 1 1 d . . . . .
C8 C 0.1602(4) 0.7736(7) 0.76777(18) 0.194(3) Uani 1 1 d . . . . .
H8A H 0.137673 0.688460 0.760689 0.291 Uiso 1 1 calc R U . . .
H8B H 0.154554 0.804363 0.805822 0.291 Uiso 1 1 calc R U . . .
H8C H 0.205594 0.760798 0.763977 0.291 Uiso 1 1 calc R U . . .
C9 C 0.0623(2) 0.9058(6) 0.7311(2) 0.1333(14) Uani 1 1 d . . . . .
H9A H 0.046666 0.978904 0.706200 0.200 Uiso 1 1 calc R U . . .
H9B H 0.057359 0.930397 0.770076 0.200 Uiso 1 1 calc R U . . .
H9C H 0.037749 0.824350 0.721372 0.200 Uiso 1 1 calc R U . . .
C10 C 0.1713(3) 1.0061(7) 0.7395(3) 0.177(3) Uani 1 1 d . . . . .
H10A H 0.215743 0.990951 0.732613 0.266 Uiso 1 1 calc R U . . .
H10B H 0.169016 1.027398 0.779199 0.266 Uiso 1 1 calc R U . . .
H10C H 0.154005 1.081041 0.716377 0.266 Uiso 1 1 calc R U . . .
C11 C 0.07944(16) 0.3885(5) 0.49942(14) 0.1092(11) Uani 1 1 d . . . . .
H11 H 0.087375 0.388484 0.539105 0.131 Uiso 0.501(3) 1 calc R U P A 2
C12 C 0.02673(19) 0.3196(6) 0.47443(18) 0.1370(17) Uani 1 1 d . . . . .
H12 H -0.001378 0.275295 0.497010 0.164 Uiso 1 1 calc R U . . .
C13 C 0.01549(19) 0.3159(5) 0.41644(19) 0.1304(15) Uani 1 1 d . . . . .
H13 H -0.019592 0.267183 0.398899 0.156 Uiso 1 1 calc R U . . .
C14 C 0.05646(16) 0.3847(4) 0.38441(14) 0.1014(10) Uani 1 1 d . . . . .
H14 H 0.049571 0.384364 0.344661 0.122 Uiso 1 1 calc R U . . .
C15 C 0.10812(12) 0.4545(2) 0.41175(11) 0.0698(5) Uani 1 1 d . . . . .
C16 C 0.15256(13) 0.5397(3) 0.37853(11) 0.0779(6) Uani 1 1 d . . . . .
H16A H 0.154177 0.500402 0.340739 0.093 Uiso 1 1 calc R U . . .
H16B H 0.135018 0.631423 0.373835 0.093 Uiso 1 1 calc R U . . .
C17 C 0.25827(12) 0.4282(3) 0.39302(9) 0.0694(5) Uani 1 1 d . . . . .
H17A H 0.303804 0.453824 0.396754 0.083 Uiso 1 1 calc R U . . .
H17B H 0.246420 0.402721 0.353455 0.083 Uiso 1 1 calc R U . . .
C18 C 0.24902(10) 0.3080(2) 0.43059(11) 0.0674(5) Uani 1 1 d . . . . .
C19 C 0.24623(15) 0.1768(3) 0.41008(17) 0.0992(9) Uani 1 1 d . . . . .
H19 H 0.245732 0.159139 0.371098 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2442(2) 0.0708(3) 0.4493(2) 0.1192(14) Uani 1 1 d . . . . .
H20 H 0.242465 -0.019422 0.436714 0.143 Uiso 1 1 calc R U . . .
C21 C 0.2447(2) 0.0980(4) 0.5050(2) 0.1182(13) Uani 1 1 d . . . . .
H21 H 0.244772 0.026717 0.531306 0.142 Uiso 1 1 calc R U . . .
C22 C 0.24500(17) 0.2318(3) 0.52376(15) 0.0982(9) Uani 1 1 d . . . . .
H22 H 0.244363 0.250135 0.562589 0.118 Uiso 0.282(3) 1 calc R U P B 2
C23 C 0.25120(13) 0.6759(3) 0.39498(11) 0.0767(6) Uani 1 1 d . . . . .
H23A H 0.220339 0.750667 0.394883 0.092 Uiso 1 1 calc R U . . .
H23B H 0.266762 0.670930 0.357337 0.092 Uiso 1 1 calc R U . . .
C24 C 0.30764(12) 0.7027(2) 0.43940(11) 0.0700(5) Uani 1 1 d . . . . .
C25 C 0.35910(14) 0.7833(3) 0.42774(15) 0.0883(7) Uani 1 1 d . . . . .
H25 H 0.361320 0.819794 0.391382 0.106 Uiso 1 1 calc R U . . .
C26 C 0.40742(16) 0.8091(3) 0.47103(18) 0.1020(10) Uani 1 1 d . . . . .
H26 H 0.441765 0.866792 0.464652 0.122 Uiso 1 1 calc R U . . .
C27 C 0.40455(15) 0.7502(3) 0.52271(16) 0.0960(9) Uani 1 1 d . . . . .
H27 H 0.437130 0.766650 0.552048 0.115 Uiso 1 1 calc R U . . .
C28 C 0.35306(14) 0.6652(3) 0.53198(12) 0.0850(7) Uani 1 1 d . . . . .
H28 H 0.352272 0.621639 0.567126 0.102 Uiso 0.216(3) 1 calc R U P C 2
C29 C 0.3532(2) 0.5809(6) 0.58664(17) 0.1086(14) Uani 0.784(3) 1 d . . P C 1
H29A H 0.326518 0.625116 0.612482 0.163 Uiso 0.784(3) 1 calc R U P C 1
H29B H 0.396797 0.573206 0.604400 0.163 Uiso 0.784(3) 1 calc R U P C 1
H29C H 0.336212 0.491380 0.577458 0.163 Uiso 0.784(3) 1 calc R U P C 1
C30 C 0.2405(4) 0.2615(6) 0.5847(2) 0.148(3) Uani 0.718(3) 1 d . . P B 1
H30A H 0.221848 0.184478 0.602476 0.222 Uiso 0.718(3) 1 calc R U P B 1
H30B H 0.213504 0.340435 0.588154 0.222 Uiso 0.718(3) 1 calc R U P B 1
H30C H 0.283114 0.279127 0.603139 0.222 Uiso 0.718(3) 1 calc R U P B 1
C31 C 0.0950(6) 0.3710(19) 0.5640(4) 0.211(8) Uani 0.499(3) 1 d . . P A 1
H31A H 0.137360 0.407492 0.575337 0.317 Uiso 0.499(3) 1 calc R U P A 1
H31B H 0.094089 0.275633 0.573538 0.317 Uiso 0.499(3) 1 calc R U P A 1
H31C H 0.063215 0.418980 0.583639 0.317 Uiso 0.499(3) 1 calc R U P A 1
C32 C 0.44137(10) 0.2483(2) 0.35303(10) 0.0674(5) Uani 1 1 d . . . . .
C33 C 0.41708(12) 0.1887(3) 0.40058(11) 0.0801(6) Uani 1 1 d . . . . .
H33 H 0.403172 0.098223 0.398251 0.096 Uiso 1 1 calc R U . . .
C34 C 0.41296(15) 0.2599(5) 0.45132(13) 0.1036(11) Uani 1 1 d . . . . .
H34 H 0.396954 0.216440 0.482304 0.124 Uiso 1 1 calc R U . . .
C35 C 0.43230(17) 0.3937(5) 0.45605(18) 0.1152(14) Uani 1 1 d . . . . .
H35 H 0.429962 0.441082 0.490151 0.138 Uiso 1 1 calc R U . . .
C36 C 0.45465(19) 0.4554(4) 0.4109(2) 0.1130(13) Uani 1 1 d . . . . .
H36 H 0.466963 0.546810 0.413556 0.136 Uiso 1 1 calc R U . . .
C37 C 0.45975(14) 0.3849(3) 0.35993(15) 0.0894(8) Uani 1 1 d . . . . .
H37 H 0.475926 0.430497 0.329529 0.107 Uiso 1 1 calc R U . . .
C38 C 0.44731(13) 0.2488(3) 0.23737(11) 0.0755(6) Uani 1 1 d . . . . .
C39 C 0.40258(16) 0.3542(3) 0.22878(15) 0.0972(9) Uani 1 1 d . . . . .
H39 H 0.378551 0.377623 0.258865 0.117 Uiso 1 1 calc R U . . .
C40 C 0.3916(2) 0.4265(5) 0.1782(2) 0.1272(16) Uani 1 1 d . . . . .
H40 H 0.360894 0.496319 0.175142 0.153 Uiso 1 1 calc R U . . .
C41 C 0.4249(3) 0.3967(6) 0.1334(2) 0.150(2) Uani 1 1 d . . . . .
H41 H 0.418134 0.446234 0.099515 0.180 Uiso 1 1 calc R U . . .
C42 C 0.4696(3) 0.2904(6) 0.13859(16) 0.1355(17) Uani 1 1 d . . . . .
H42 H 0.492572 0.267946 0.107707 0.163 Uiso 1 1 calc R U . . .
C43 C 0.48061(18) 0.2162(4) 0.18987(13) 0.1010(9) Uani 1 1 d . . . . .
H43 H 0.510361 0.144655 0.192332 0.121 Uiso 1 1 calc R U . . .
C44 C 0.53295(11) 0.1115(3) 0.31372(11) 0.0712(5) Uani 1 1 d . . . . .
C45 C 0.58595(13) 0.1777(3) 0.29454(16) 0.0946(8) Uani 1 1 d . . . . .
H45 H 0.578096 0.247531 0.267889 0.114 Uiso 1 1 calc R U . . .
C46 C 0.65003(16) 0.1462(4) 0.3126(2) 0.1160(12) Uani 1 1 d . . . . .
H46 H 0.683604 0.192451 0.297258 0.139 Uiso 1 1 calc R U . . .
C47 C 0.66357(18) 0.0494(4) 0.3521(2) 0.1183(14) Uani 1 1 d . . . . .
H47 H 0.706501 0.028150 0.364414 0.142 Uiso 1 1 calc R U . . .
C48 C 0.6139(2) -0.0181(4) 0.37440(17) 0.1104(11) Uani 1 1 d . . . . .
H48 H 0.623111 -0.083836 0.402668 0.132 Uiso 1 1 calc R U . . .
C49 C 0.54904(16) 0.0112(4) 0.35480(14) 0.0928(8) Uani 1 1 d . . . . .
H49 H 0.515926 -0.037653 0.369676 0.111 Uiso 1 1 calc R U . . .
C50 C 0.42656(16) -0.1025(3) 0.27360(12) 0.0857(7) Uani 1 1 d . . . . .
H50 H 0.470702 -0.120339 0.273192 0.103 Uiso 1 1 calc R U . . .
C51 C 0.40714(12) 0.0288(2) 0.28591(10) 0.0673(5) Uani 1 1 d . . . . .
C52 C 0.34054(14) 0.0474(3) 0.28493(12) 0.0814(7) Uani 1 1 d . . . . .
H52 H 0.325059 0.133815 0.293012 0.098 Uiso 1 1 calc R U . . .
C53 C 0.29600(17) -0.0567(4) 0.27249(13) 0.0974(10) Uani 1 1 d . . . . .
H53 H 0.251732 -0.038936 0.271656 0.117 Uiso 1 1 calc R U . . .
C54 C 0.3171(2) -0.1848(4) 0.26149(13) 0.1099(13) Uani 1 1 d . . . . .
H54 H 0.287408 -0.255459 0.253808 0.132 Uiso 1 1 calc R U . . .
C55 C 0.3826(2) -0.2091(3) 0.26180(15) 0.1075(11) Uani 1 1 d . . . . .
H55 H 0.397467 -0.296297 0.254171 0.129 Uiso 1 1 calc R U . . .
B1 B 0.45714(12) 0.1587(3) 0.29691(11) 0.0650(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 O1 1.990(2) . ?
Co1 O2 2.127(2) . ?
Co1 N1 2.163(2) . ?
Co1 N2 2.161(2) . ?
Co1 N3 2.130(2) . ?
Co1 N4 2.1083(18) . ?
O1 C1 1.322(3) . ?
O2 C2 1.267(3) . ?
N1 C11 1.336(4) . ?
N1 C15 1.327(3) . ?
N2 C18 1.344(3) . ?
N2 C22 1.348(3) . ?
N3 C24 1.337(3) . ?
N3 C28 1.353(3) . ?
N4 C16 1.473(3) . ?
N4 C17 1.476(3) . ?
N4 C23 1.470(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.435(4) . ?
C2 C3 1.430(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.433(4) . ?
C5 C6 1.346(4) . ?
C5 C7 1.515(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.529(6) . ?
C7 C9 1.497(5) . ?
C7 C10 1.491(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.365(5) . ?
C11 C31 1.528(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.363(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(4) . ?
C15 C16 1.511(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.493(3) . ?
C18 C19 1.370(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.333(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9300 . ?
C22 C30 1.470(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.511(3) . ?
C24 C25 1.373(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.349(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.525(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.394(4) . ?
C32 C37 1.395(4) . ?
C32 B1 1.640(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.340(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(4) . ?
C38 C43 1.402(4) . ?
C38 B1 1.648(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.343(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.389(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.405(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(4) . ?
C44 C49 1.393(4) . ?
C44 B1 1.645(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.336(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.365(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.406(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.384(4) . ?
C50 C55 1.394(4) . ?
C51 C52 1.387(4) . ?
C51 B1 1.642(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.359(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.374(6) . ?
C55 H55 0.9300 . ?

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 O2 80.05(8) . . ?
O1 Co1 N1 99.39(10) . . ?
O1 Co1 N2 105.31(8) . . ?
O1 Co1 N3 101.52(9) . . ?
O1 Co1 N4 172.94(7) . . ?
O2 Co1 N1 89.38(9) . . ?
O2 Co1 N2 171.05(8) . . ?
O2 Co1 N3 87.59(8) . . ?
N2 Co1 N1 82.71(8) . . ?
N3 Co1 N1 158.01(8) . . ?
N3 Co1 N2 98.18(8) . . ?
N4 Co1 O2 92.89(7) . . ?
N4 Co1 N1 80.21(8) . . ?
N4 Co1 N2 81.67(7) . . ?
N4 Co1 N3 78.20(8) . . ?
C1 O1 Co1 112.31(16) . . ?
C2 O2 Co1 109.86(17) . . ?
C11 N1 Co1 128.0(2) . . ?
C15 N1 Co1 112.74(16) . . ?
C15 N1 C11 118.4(2) . . ?
C18 N2 Co1 110.20(15) . . ?
C18 N2 C22 118.9(2) . . ?
C22 N2 Co1 127.8(2) . . ?
C24 N3 Co1 112.64(15) . . ?
C24 N3 C28 118.6(2) . . ?
C28 N3 Co1 128.56(19) . . ?
C16 N4 Co1 108.84(15) . . ?
C16 N4 C17 111.43(19) . . ?
C17 N4 Co1 107.43(13) . . ?
C23 N4 Co1 106.23(14) . . ?
C23 N4 C16 111.71(18) . . ?
C23 N4 C17 110.9(2) . . ?
O1 C1 C2 118.8(2) . . ?
O1 C1 C6 119.6(2) . . ?
C2 C1 C6 121.5(2) . . ?
O2 C2 C1 118.9(2) . . ?
O2 C2 C3 124.5(3) . . ?
C1 C2 C3 116.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.3(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C7 117.3(3) . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 C7 124.9(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C7 C8 110.3(3) . . ?
C9 C7 C5 111.2(3) . . ?
C9 C7 C8 110.4(4) . . ?
C10 C7 C5 110.4(4) . . ?
C10 C7 C8 104.4(5) . . ?
C10 C7 C9 110.0(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 . . ?
N1 C11 H11 119.2 . . ?
N1 C11 C12 121.7(3) . . ?
N1 C11 C31 120.9(5) . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C31 117.0(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.2(2) . . ?
N1 C15 C16 116.6(2) . . ?
C14 C15 C16 121.1(2) . . ?
N4 C16 C15 111.94(19) . . ?
N4 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N4 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
N4 C17 C18 112.25(18) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N2 C18 C17 115.69(19) . . ?
N2 C18 C19 122.0(3) . . ?
C19 C18 C17 122.3(3) . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 117.9(3) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
N2 C22 C21 120.7(3) . . ?
N2 C22 H22 119.6 . . ?
N2 C22 C30 119.3(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C30 119.9(4) . . ?
N4 C23 H23A 109.6 . . ?
N4 C23 H23B 109.6 . . ?
N4 C23 C24 110.28(19) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
N3 C24 C23 116.0(2) . . ?
N3 C24 C25 122.4(2) . . ?
C25 C24 C23 121.6(2) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
N3 C28 C27 120.8(3) . . ?
N3 C28 H28 119.6 . . ?
N3 C28 C29 117.7(3) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 121.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 115.0(2) . . ?
C33 C32 B1 122.3(2) . . ?
C37 C32 B1 122.2(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(3) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.1(4) . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C43 115.1(3) . . ?
C39 C38 B1 123.2(3) . . ?
C43 C38 B1 121.5(3) . . ?
C38 C39 H39 118.0 . . ?
C40 C39 C38 123.9(4) . . ?
C40 C39 H39 118.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.7(4) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(4) . . ?
C43 C42 H42 119.5 . . ?
C38 C43 C42 120.8(4) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C49 114.2(3) . . ?
C45 C44 B1 123.8(2) . . ?
C49 C44 B1 121.5(2) . . ?
C44 C45 H45 118.0 . . ?
C44 C45 C46 124.0(3) . . ?
C46 C45 H45 118.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.5(3) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(4) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 121.8(3) . . ?
C44 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 H50 118.7 . . ?
C51 C50 C55 122.6(3) . . ?
C55 C50 H50 118.7 . . ?
C50 C51 C52 115.2(2) . . ?
C50 C51 B1 124.0(2) . . ?
C52 C51 B1 120.7(2) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 C51 123.1(3) . . ?
C53 C52 H52 118.4 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(3) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.7(3) . . ?
C54 C55 H55 120.1 . . ?
C32 B1 C38 112.2(2) . . ?
C32 B1 C44 102.43(17) . . ?
C32 B1 C51 111.64(19) . . ?
C44 B1 C38 113.0(2) . . ?
C51 B1 C38 104.81(18) . . ?
C51 B1 C44 113.0(2) . . ?

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 2.5(3) . . . . ?
Co1 O1 C1 C6 -177.5(2) . . . . ?
Co1 O2 C2 C1 0.6(3) . . . . ?
Co1 O2 C2 C3 -178.5(2) . . . . ?
Co1 N1 C11 C12 -169.3(4) . . . . ?
Co1 N1 C11 C31 3.2(10) . . . . ?
Co1 N1 C15 C14 169.7(3) . . . . ?
Co1 N1 C15 C16 -13.3(3) . . . . ?
Co1 N2 C18 C17 25.4(2) . . . . ?
Co1 N2 C18 C19 -157.2(2) . . . . ?
Co1 N2 C22 C21 156.2(3) . . . . ?
Co1 N2 C22 C30 -20.6(6) . . . . ?
Co1 N3 C24 C23 -5.1(3) . . . . ?
Co1 N3 C24 C25 174.1(2) . . . . ?
Co1 N3 C28 C27 -170.6(2) . . . . ?
Co1 N3 C28 C29 15.3(4) . . . . ?
Co1 N4 C16 C15 -33.3(2) . . . . ?
Co1 N4 C17 C18 33.8(2) . . . . ?
Co1 N4 C23 C24 42.0(2) . . . . ?
O1 C1 C2 O2 -2.2(4) . . . . ?
O1 C1 C2 C3 177.0(3) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
O2 C2 C3 C4 -178.2(3) . . . . ?
N1 C11 C12 C13 1.6(8) . . . . ?
N1 C15 C16 N4 31.9(3) . . . . ?
N2 C18 C19 C20 -3.7(4) . . . . ?
N3 C24 C25 C26 -2.3(4) . . . . ?
N4 C17 C18 N2 -41.4(3) . . . . ?
N4 C17 C18 C19 141.2(2) . . . . ?
N4 C23 C24 N3 -25.4(3) . . . . ?
N4 C23 C24 C25 155.5(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C3 C4 C5 C7 178.3(3) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C7 C8 -177.7(4) . . . . ?
C4 C5 C7 C9 59.5(4) . . . . ?
C4 C5 C7 C10 -62.9(5) . . . . ?
C6 C1 C2 O2 177.8(3) . . . . ?
C6 C1 C2 C3 -3.0(4) . . . . ?
C6 C5 C7 C8 2.1(6) . . . . ?
C6 C5 C7 C9 -120.7(4) . . . . ?
C6 C5 C7 C10 116.9(5) . . . . ?
C7 C5 C6 C1 -178.7(3) . . . . ?
C11 N1 C15 C14 -0.9(4) . . . . ?
C11 N1 C15 C16 176.1(3) . . . . ?
C11 C12 C13 C14 -1.7(8) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 N1 0.8(6) . . . . ?
C13 C14 C15 C16 -176.1(4) . . . . ?
C14 C15 C16 N4 -151.0(3) . . . . ?
C15 N1 C11 C12 -0.3(6) . . . . ?
C15 N1 C11 C31 172.2(9) . . . . ?
C16 N4 C17 C18 -85.3(2) . . . . ?
C16 N4 C23 C24 160.6(2) . . . . ?
C17 N4 C16 C15 85.0(3) . . . . ?
C17 N4 C23 C24 -74.4(3) . . . . ?
C17 C18 C19 C20 173.5(3) . . . . ?
C18 N2 C22 C21 -1.9(5) . . . . ?
C18 N2 C22 C30 -178.6(4) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 2.2(7) . . . . ?
C20 C21 C22 N2 -1.4(6) . . . . ?
C20 C21 C22 C30 175.3(5) . . . . ?
C22 N2 C18 C17 -172.9(2) . . . . ?
C22 N2 C18 C19 4.5(4) . . . . ?
C23 N4 C16 C15 -150.3(2) . . . . ?
C23 N4 C17 C18 149.50(19) . . . . ?
C23 C24 C25 C26 176.8(3) . . . . ?
C24 N3 C28 C27 3.5(4) . . . . ?
C24 N3 C28 C29 -170.6(3) . . . . ?
C24 C25 C26 C27 2.9(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 N3 -2.8(5) . . . . ?
C26 C27 C28 C29 171.0(4) . . . . ?
C28 N3 C24 C23 179.9(2) . . . . ?
C28 N3 C24 C25 -0.9(4) . . . . ?
C31 C11 C12 C13 -171.1(10) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C33 C32 C37 C36 0.6(4) . . . . ?
C33 C32 B1 C38 149.7(2) . . . . ?
C33 C32 B1 C44 -88.9(2) . . . . ?
C33 C32 B1 C51 32.4(3) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C34 C35 C36 C37 -1.4(6) . . . . ?
C35 C36 C37 C32 0.7(5) . . . . ?
C37 C32 C33 C34 -1.3(4) . . . . ?
C37 C32 B1 C38 -39.5(3) . . . . ?
C37 C32 B1 C44 81.9(3) . . . . ?
C37 C32 B1 C51 -156.8(2) . . . . ?
C38 C39 C40 C41 0.1(6) . . . . ?
C39 C38 C43 C42 1.9(4) . . . . ?
C39 C38 B1 C32 -30.5(3) . . . . ?
C39 C38 B1 C44 -145.7(2) . . . . ?
C39 C38 B1 C51 90.8(3) . . . . ?
C39 C40 C41 C42 1.2(7) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
C41 C42 C43 C38 -0.8(6) . . . . ?
C43 C38 C39 C40 -1.6(4) . . . . ?
C43 C38 B1 C32 154.6(2) . . . . ?
C43 C38 B1 C44 39.4(3) . . . . ?
C43 C38 B1 C51 -84.1(3) . . . . ?
C44 C45 C46 C47 -2.0(6) . . . . ?
C45 C44 C49 C48 0.0(5) . . . . ?
C45 C44 B1 C32 -98.2(3) . . . . ?
C45 C44 B1 C38 22.7(3) . . . . ?
C45 C44 B1 C51 141.5(3) . . . . ?
C45 C46 C47 C48 0.1(7) . . . . ?
C46 C47 C48 C49 1.7(7) . . . . ?
C47 C48 C49 C44 -1.8(6) . . . . ?
C49 C44 C45 C46 1.9(5) . . . . ?
C49 C44 B1 C32 73.3(3) . . . . ?
C49 C44 B1 C38 -165.9(2) . . . . ?
C49 C44 B1 C51 -47.0(3) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C50 C51 B1 C32 -134.6(2) . . . . ?
C50 C51 B1 C38 103.8(3) . . . . ?
C50 C51 B1 C44 -19.7(3) . . . . ?
C51 C50 C55 C54 0.8(5) . . . . ?
C51 C52 C53 C54 1.2(5) . . . . ?
C52 C51 B1 C32 49.6(3) . . . . ?
C52 C51 B1 C38 -72.0(3) . . . . ?
C52 C51 B1 C44 164.5(2) . . . . ?
C52 C53 C54 C55 -1.2(5) . . . . ?
C53 C54 C55 C50 0.3(5) . . . . ?
C55 C50 C51 C52 -0.8(4) . . . . ?
C55 C50 C51 B1 -176.9(3) . . . . ?
B1 C32 C33 C34 170.1(2) . . . . ?
B1 C32 C37 C36 -170.8(3) . . . . ?
B1 C38 C39 C40 -176.8(3) . . . . ?
B1 C38 C43 C42 177.2(3) . . . . ?
B1 C44 C45 C46 173.9(3) . . . . ?
B1 C44 C49 C48 -172.2(3) . . . . ?
B1 C51 C52 C53 176.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230_zz1130_375k_0063m   
;
PROBLEM:   Hirshfeld Test Diff for  O1 - C1
RESPONSE:  These atoms are correctly assigned. Slight disorder due to thermal
           motion.
;
####################################################################### 
# 
# 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_zz1130_300k_0060m
_database_code_depnum_ccdc_archive 'CCDC 2287393'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.525(4)
_cell_length_b                   9.7270(19)
_cell_length_c                   23.244(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90
_cell_volume                     4618.4(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    302.0(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0551
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            84382
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.229
_diffrn_reflns_theta_min         1.264
_diffrn_ambient_temperature      302.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10879
_reflns_number_total             13760
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0300(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13760
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.060
_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)+(0.1277P)²+1.7652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2356
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.0001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21257(2) 0.53993(3) 0.49294(2) 0.05076(13) Uani 1 1 d . . . . .
O1 O 0.20448(13) 0.5519(2) 0.57311(10) 0.0805(6) Uani 1 1 d . . . . .
O2 O 0.17133(11) 0.7251(3) 0.48847(10) 0.0798(6) Uani 1 1 d . . . . .
N1 N 0.12166(10) 0.4557(2) 0.46895(8) 0.0533(4) Uani 1 1 d . . . . .
N2 N 0.24499(10) 0.3380(2) 0.48588(9) 0.0559(4) Uani 1 1 d . . . . .
N3 N 0.30104(10) 0.6365(2) 0.49141(8) 0.0555(4) Uani 1 1 d . . . . .
N4 N 0.21818(9) 0.54465(17) 0.40660(7) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.17823(12) 0.6755(3) 0.58684(11) 0.0583(5) Uani 1 1 d . . . . .
C2 C 0.16047(13) 0.7615(3) 0.54071(12) 0.0667(7) Uani 1 1 d . . . . .
C3 C 0.12999(16) 0.8870(3) 0.55439(16) 0.0801(8) Uani 1 1 d . . . . .
H3 H 0.115243 0.947362 0.524940 0.096 Uiso 1 1 calc R U . . .
C4 C 0.12203(16) 0.9203(3) 0.61191(17) 0.0783(8) Uani 1 1 d . . . . .
H4 H 0.102779 1.003832 0.619861 0.094 Uiso 1 1 calc R U . . .
C5 C 0.14255(13) 0.8299(3) 0.65889(15) 0.0688(7) Uani 1 1 d . . . . .
C6 C 0.16996(15) 0.7069(3) 0.64430(15) 0.0733(7) Uani 1 1 d . . . . .
H6 H 0.183159 0.643885 0.673187 0.088 Uiso 1 1 calc R U . . .
C7 C 0.13310(17) 0.8770(4) 0.71907(16) 0.0831(9) Uani 1 1 d . . . . .
C8 C 0.1597(4) 0.7672(8) 0.7631(2) 0.164(3) Uani 1 1 d . . . . .
H8A H 0.132146 0.687316 0.759386 0.247 Uiso 1 1 calc R U . . .
H8B H 0.160049 0.803535 0.801571 0.247 Uiso 1 1 calc R U . . .
H8C H 0.203417 0.742471 0.755887 0.247 Uiso 1 1 calc R U . . .
C9 C 0.0607(2) 0.9022(6) 0.7266(2) 0.1086(13) Uani 1 1 d . . . . .
H9A H 0.042715 0.965285 0.697483 0.163 Uiso 1 1 calc R U . . .
H9B H 0.056846 0.940356 0.764168 0.163 Uiso 1 1 calc R U . . .
H9C H 0.037316 0.816745 0.722753 0.163 Uiso 1 1 calc R U . . .
C10 C 0.1718(3) 1.0039(7) 0.7362(3) 0.157(3) Uani 1 1 d . . . . .
H10A H 0.217749 0.983049 0.738723 0.236 Uiso 1 1 calc R U . . .
H10B H 0.160621 1.035567 0.773101 0.236 Uiso 1 1 calc R U . . .
H10C H 0.161948 1.074384 0.707767 0.236 Uiso 1 1 calc R U . . .
C11 C 0.08208(16) 0.3911(4) 0.50237(13) 0.0829(9) Uani 1 1 d . . . . .
H11 H 0.092369 0.389947 0.542227 0.099 Uiso 0.501(3) 1 calc R U P A 2
C12 C 0.02584(18) 0.3259(6) 0.47839(17) 0.1097(16) Uani 1 1 d . . . . .
H12 H -0.001446 0.281669 0.502181 0.132 Uiso 1 1 calc R U . . .
C13 C 0.01048(18) 0.3263(5) 0.42020(17) 0.1023(14) Uani 1 1 d . . . . .
H13 H -0.027411 0.283406 0.403911 0.123 Uiso 1 1 calc R U . . .
C14 C 0.05169(15) 0.3910(4) 0.38581(13) 0.0765(8) Uani 1 1 d . . . . .
H14 H 0.042771 0.390980 0.345803 0.092 Uiso 1 1 calc R U . . .
C15 C 0.10660(11) 0.4562(2) 0.41173(10) 0.0527(5) Uani 1 1 d . . . . .
C16 C 0.15082(12) 0.5394(3) 0.37735(10) 0.0582(6) Uani 1 1 d . . . . .
H16A H 0.151729 0.498846 0.339307 0.070 Uiso 1 1 calc R U . . .
H16B H 0.133726 0.632027 0.372453 0.070 Uiso 1 1 calc R U . . .
C17 C 0.25765(12) 0.4253(3) 0.39111(9) 0.0537(5) Uani 1 1 d . . . . .
H17A H 0.303529 0.450951 0.394103 0.064 Uiso 1 1 calc R U . . .
H17B H 0.244707 0.399197 0.351363 0.064 Uiso 1 1 calc R U . . .
C18 C 0.24878(10) 0.3062(2) 0.42972(10) 0.0514(5) Uani 1 1 d . . . . .
C19 C 0.24719(16) 0.1729(3) 0.41047(17) 0.0786(9) Uani 1 1 d . . . . .
H19 H 0.247689 0.153213 0.371359 0.094 Uiso 1 1 calc R U . . .
C20 C 0.2448(2) 0.0677(3) 0.4507(3) 0.0984(13) Uani 1 1 d . . . . .
H20 H 0.243371 -0.023745 0.438977 0.118 Uiso 1 1 calc R U . . .
C21 C 0.2446(2) 0.1003(4) 0.5069(2) 0.1003(13) Uani 1 1 d . . . . .
H21 H 0.245176 0.030426 0.534204 0.120 Uiso 1 1 calc R U . . .
C22 C 0.24369(18) 0.2340(4) 0.52458(15) 0.0825(9) Uani 1 1 d . . . . .
H22 H 0.242144 0.253980 0.563552 0.099 Uiso 0.293(3) 1 calc R U P B 2
C23 C 0.25132(13) 0.6746(3) 0.39411(11) 0.0584(5) Uani 1 1 d . . . . .
H23A H 0.220440 0.750250 0.393209 0.070 Uiso 1 1 calc R U . . .
H23B H 0.268277 0.669015 0.356659 0.070 Uiso 1 1 calc R U . . .
C24 C 0.30665(12) 0.6990(2) 0.44059(11) 0.0545(5) Uani 1 1 d . . . . .
C25 C 0.35878(14) 0.7829(3) 0.43108(15) 0.0698(7) Uani 1 1 d . . . . .
H25 H 0.361982 0.823304 0.395209 0.084 Uiso 1 1 calc R U . . .
C26 C 0.40633(16) 0.8049(3) 0.47701(19) 0.0825(9) Uani 1 1 d . . . . .
H26 H 0.441165 0.863853 0.472657 0.099 Uiso 1 1 calc R U . . .
C27 C 0.40185(16) 0.7403(4) 0.52804(16) 0.0807(9) Uani 1 1 d . . . . .
H27 H 0.433748 0.754736 0.558687 0.097 Uiso 1 1 calc R U . . .
C28 C 0.34955(15) 0.6520(3) 0.53484(12) 0.0725(7) Uani 1 1 d . . . . .
H28 H 0.347990 0.603751 0.569227 0.087 Uiso 0.206(3) 1 calc R U P C 2
C29 C 0.3499(2) 0.5646(6) 0.58823(17) 0.0940(15) Uani 0.794(3) 1 d . . P C 1
H29A H 0.318627 0.600050 0.612540 0.141 Uiso 0.794(3) 1 calc R U P C 1
H29B H 0.392790 0.566301 0.608864 0.141 Uiso 0.794(3) 1 calc R U P C 1
H29C H 0.338613 0.471798 0.577390 0.141 Uiso 0.794(3) 1 calc R U P C 1
C30 C 0.2371(5) 0.2590(7) 0.5862(2) 0.133(3) Uani 0.707(3) 1 d . . P B 1
H30A H 0.213749 0.184032 0.601512 0.200 Uiso 0.707(3) 1 calc R U P B 1
H30B H 0.213390 0.342957 0.590274 0.200 Uiso 0.707(3) 1 calc R U P B 1
H30C H 0.279752 0.266269 0.606859 0.200 Uiso 0.707(3) 1 calc R U P B 1
C31 C 0.0996(5) 0.3631(15) 0.5663(4) 0.136(5) Uani 0.499(3) 1 d . . P A 1
H31A H 0.144893 0.384776 0.576491 0.205 Uiso 0.499(3) 1 calc R U P A 1
H31B H 0.092160 0.267800 0.574168 0.205 Uiso 0.499(3) 1 calc R U P A 1
H31C H 0.072848 0.418970 0.588587 0.205 Uiso 0.499(3) 1 calc R U P A 1
C32 C 0.44079(10) 0.2472(3) 0.35440(10) 0.0529(5) Uani 1 1 d . . . . .
C33 C 0.41766(13) 0.1847(3) 0.40267(11) 0.0635(6) Uani 1 1 d . . . . .
H33 H 0.404577 0.093167 0.400100 0.076 Uiso 1 1 calc R U . . .
C34 C 0.41357(14) 0.2548(5) 0.45438(13) 0.0822(10) Uani 1 1 d . . . . .
H34 H 0.398542 0.209312 0.485712 0.099 Uiso 1 1 calc R U . . .
C35 C 0.43152(16) 0.3903(5) 0.45950(17) 0.0923(12) Uani 1 1 d . . . . .
H35 H 0.429004 0.436988 0.494135 0.111 Uiso 1 1 calc R U . . .
C36 C 0.45307(17) 0.4555(4) 0.4132(2) 0.0904(12) Uani 1 1 d . . . . .
H36 H 0.464778 0.547794 0.416068 0.108 Uiso 1 1 calc R U . . .
C37 C 0.45780(14) 0.3852(3) 0.36123(14) 0.0688(7) Uani 1 1 d . . . . .
H37 H 0.472788 0.432223 0.330265 0.083 Uiso 1 1 calc R U . . .
C38 C 0.44668(13) 0.2483(3) 0.23774(11) 0.0589(5) Uani 1 1 d . . . . .
C39 C 0.39999(16) 0.3524(3) 0.22910(14) 0.0749(8) Uani 1 1 d . . . . .
H39 H 0.375260 0.373859 0.259342 0.090 Uiso 1 1 calc R U . . .
C40 C 0.3883(2) 0.4259(4) 0.17780(19) 0.1004(14) Uani 1 1 d . . . . .
H40 H 0.356448 0.494182 0.174610 0.121 Uiso 1 1 calc R U . . .
C41 C 0.4229(3) 0.3990(6) 0.13264(19) 0.1183(19) Uani 1 1 d . . . . .
H41 H 0.415752 0.449013 0.098500 0.142 Uiso 1 1 calc R U . . .
C42 C 0.4700(3) 0.2940(6) 0.13833(15) 0.1127(17) Uani 1 1 d . . . . .
H42 H 0.493968 0.273315 0.107521 0.135 Uiso 1 1 calc R U . . .
C43 C 0.48108(18) 0.2201(4) 0.19009(12) 0.0792(8) Uani 1 1 d . . . . .
H43 H 0.512218 0.150391 0.192825 0.095 Uiso 1 1 calc R U . . .
C44 C 0.53403(11) 0.1131(2) 0.31500(10) 0.0538(5) Uani 1 1 d . . . . .
C45 C 0.58673(13) 0.1850(3) 0.29640(15) 0.0715(7) Uani 1 1 d . . . . .
H45 H 0.578156 0.255758 0.269823 0.086 Uiso 1 1 calc R U . . .
C46 C 0.65164(15) 0.1561(4) 0.31566(19) 0.0874(10) Uani 1 1 d . . . . .
H46 H 0.685105 0.207865 0.302198 0.105 Uiso 1 1 calc R U . . .
C47 C 0.66619(16) 0.0537(4) 0.35368(19) 0.0876(10) Uani 1 1 d . . . . .
H47 H 0.709576 0.032372 0.365627 0.105 Uiso 1 1 calc R U . . .
C48 C 0.61610(18) -0.0192(4) 0.37468(16) 0.0819(9) Uani 1 1 d . . . . .
H48 H 0.625504 -0.088628 0.401742 0.098 Uiso 1 1 calc R U . . .
C49 C 0.55128(14) 0.0112(3) 0.35529(12) 0.0671(6) Uani 1 1 d . . . . .
H49 H 0.518155 -0.039121 0.370048 0.080 Uiso 1 1 calc R U . . .
C50 C 0.42901(15) -0.1058(3) 0.27299(12) 0.0666(6) Uani 1 1 d . . . . .
H50 H 0.473596 -0.121598 0.272133 0.080 Uiso 1 1 calc R U . . .
C51 C 0.40822(12) 0.0252(2) 0.28661(9) 0.0511(5) Uani 1 1 d . . . . .
C52 C 0.34049(13) 0.0413(3) 0.28582(11) 0.0609(6) Uani 1 1 d . . . . .
H52 H 0.324133 0.127400 0.294166 0.073 Uiso 1 1 calc R U . . .
C53 C 0.29645(15) -0.0655(4) 0.27315(12) 0.0758(9) Uani 1 1 d . . . . .
H53 H 0.251713 -0.050180 0.273041 0.091 Uiso 1 1 calc R U . . .
C54 C 0.31928(19) -0.1931(4) 0.26083(12) 0.0816(10) Uani 1 1 d . . . . .
H54 H 0.290112 -0.265245 0.252651 0.098 Uiso 1 1 calc R U . . .
C55 C 0.3856(2) -0.2145(3) 0.26058(14) 0.0818(9) Uani 1 1 d . . . . .
H55 H 0.401371 -0.301151 0.252157 0.098 Uiso 1 1 calc R U . . .
B1 B 0.45714(12) 0.1584(3) 0.29760(11) 0.0495(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 O1 1.890(2) . ?
Co1 O2 1.989(2) . ?
Co1 N1 2.064(2) . ?
Co1 N2 2.086(2) . ?
Co1 N3 2.048(2) . ?
Co1 N4 2.0220(18) . ?
O1 C1 1.368(3) . ?
O2 C2 1.305(4) . ?
N1 C11 1.334(3) . ?
N1 C15 1.336(3) . ?
N2 C18 1.351(3) . ?
N2 C22 1.356(4) . ?
N3 C24 1.344(3) . ?
N3 C28 1.355(3) . ?
N4 C16 1.481(3) . ?
N4 C17 1.480(3) . ?
N4 C23 1.478(3) . ?
C1 C2 1.380(4) . ?
C1 C6 1.397(4) . ?
C2 C3 1.422(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.433(5) . ?
C5 C6 1.378(4) . ?
C5 C7 1.502(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.542(7) . ?
C7 C9 1.532(5) . ?
C7 C10 1.501(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) . ?
C11 C31 1.519(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C15 C16 1.503(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.488(3) . ?
C18 C19 1.371(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.343(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(6) . ?
C22 H22 0.9300 . ?
C22 C30 1.471(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.508(3) . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.353(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.503(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.399(4) . ?
C32 C37 1.392(4) . ?
C32 B1 1.640(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.360(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(4) . ?
C38 C43 1.398(4) . ?
C38 B1 1.640(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.349(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.403(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.401(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.392(4) . ?
C44 C49 1.385(4) . ?
C44 B1 1.650(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.346(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.390(4) . ?
C50 C55 1.394(4) . ?
C51 C52 1.397(4) . ?
C51 B1 1.644(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.367(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(6) . ?
C55 H55 0.9300 . ?

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 O2 85.29(9) . . ?
O1 Co1 N1 97.27(10) . . ?
O1 Co1 N2 101.24(9) . . ?
O1 Co1 N3 98.76(10) . . ?
O1 Co1 N4 174.86(8) . . ?
O2 Co1 N1 88.66(9) . . ?
O2 Co1 N2 170.56(9) . . ?
O2 Co1 N3 87.56(9) . . ?
O2 Co1 N4 89.59(8) . . ?
N1 Co1 N2 83.78(8) . . ?
N3 Co1 N1 163.16(8) . . ?
N3 Co1 N2 98.06(8) . . ?
N4 Co1 N1 83.03(8) . . ?
N4 Co1 N2 83.90(7) . . ?
N4 Co1 N3 80.55(8) . . ?
C1 O1 Co1 111.01(17) . . ?
C2 O2 Co1 107.90(18) . . ?
C11 N1 Co1 127.96(19) . . ?
C11 N1 C15 119.1(2) . . ?
C15 N1 Co1 112.49(15) . . ?
C18 N2 Co1 109.93(15) . . ?
C18 N2 C22 118.5(3) . . ?
C22 N2 Co1 128.6(2) . . ?
C24 N3 Co1 112.04(15) . . ?
C24 N3 C28 119.0(2) . . ?
C28 N3 Co1 128.8(2) . . ?
C16 N4 Co1 108.28(14) . . ?
C17 N4 Co1 108.02(13) . . ?
C17 N4 C16 111.70(18) . . ?
C23 N4 Co1 106.64(14) . . ?
C23 N4 C16 111.51(18) . . ?
C23 N4 C17 110.47(19) . . ?
O1 C1 C2 115.6(3) . . ?
O1 C1 C6 120.2(2) . . ?
C2 C1 C6 124.2(3) . . ?
O2 C2 C1 120.2(3) . . ?
O2 C2 C3 124.0(3) . . ?
C1 C2 C3 115.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C7 117.9(3) . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 C7 125.9(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C7 C8 109.7(3) . . ?
C5 C7 C9 111.7(3) . . ?
C9 C7 C8 108.6(4) . . ?
C10 C7 C5 112.6(4) . . ?
C10 C7 C8 104.4(5) . . ?
C10 C7 C9 109.4(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 . . ?
N1 C11 H11 119.6 . . ?
N1 C11 C12 120.8(3) . . ?
N1 C11 C31 123.7(4) . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C31 114.8(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
N1 C15 C14 122.2(2) . . ?
N1 C15 C16 116.0(2) . . ?
C14 C15 C16 121.7(2) . . ?
N4 C16 C15 111.10(18) . . ?
N4 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
N4 C17 C18 111.23(17) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N2 C18 C17 115.22(19) . . ?
N2 C18 C19 122.0(3) . . ?
C19 C18 C17 122.7(3) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.5(3) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(4) . . ?
C22 C21 H21 119.3 . . ?
N2 C22 C21 120.6(4) . . ?
N2 C22 H22 119.7 . . ?
N2 C22 C30 122.2(4) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C30 117.1(4) . . ?
N4 C23 H23A 109.9 . . ?
N4 C23 H23B 109.9 . . ?
N4 C23 C24 108.83(19) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N3 C24 C23 115.8(2) . . ?
N3 C24 C25 122.9(2) . . ?
C25 C24 C23 121.3(2) . . ?
C24 C25 H25 121.2 . . ?
C24 C25 C26 117.7(3) . . ?
C26 C25 H25 121.2 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
N3 C28 C27 120.1(3) . . ?
N3 C28 H28 120.0 . . ?
N3 C28 C29 119.7(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 B1 121.9(2) . . ?
C37 C32 C33 115.4(2) . . ?
C37 C32 B1 122.1(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 122.1(3) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C39 C38 C43 114.9(3) . . ?
C39 C38 B1 122.7(2) . . ?
C43 C38 B1 122.2(3) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 C38 123.7(4) . . ?
C40 C39 H39 118.2 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.5(4) . . ?
C42 C41 H41 120.7 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 121.8(4) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 B1 122.9(2) . . ?
C49 C44 C45 114.5(2) . . ?
C49 C44 B1 122.1(2) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 C44 123.2(3) . . ?
C46 C45 H45 118.4 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.3(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 122.9(3) . . ?
C44 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C51 C50 H50 118.7 . . ?
C51 C50 C55 122.6(3) . . ?
C55 C50 H50 118.7 . . ?
C50 C51 C52 115.3(2) . . ?
C50 C51 B1 124.2(2) . . ?
C52 C51 B1 120.4(2) . . ?
C51 C52 H52 118.5 . . ?
C53 C52 C51 123.0(3) . . ?
C53 C52 H52 118.5 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.7(3) . . ?
C54 C55 H55 120.1 . . ?
C32 B1 C38 112.5(2) . . ?
C32 B1 C44 102.09(17) . . ?
C32 B1 C51 111.75(18) . . ?
C38 B1 C44 113.15(19) . . ?
C38 B1 C51 105.15(18) . . ?
C51 B1 C44 112.5(2) . . ?

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 2.9(3) . . . . ?
Co1 O1 C1 C6 -178.0(2) . . . . ?
Co1 O2 C2 C1 0.8(3) . . . . ?
Co1 O2 C2 C3 -178.5(2) . . . . ?
Co1 N1 C11 C12 -172.2(3) . . . . ?
Co1 N1 C11 C31 -2.6(9) . . . . ?
Co1 N1 C15 C14 172.5(2) . . . . ?
Co1 N1 C15 C16 -11.1(3) . . . . ?
Co1 N2 C18 C17 24.7(2) . . . . ?
Co1 N2 C18 C19 -157.8(2) . . . . ?
Co1 N2 C22 C21 156.7(3) . . . . ?
Co1 N2 C22 C30 -19.4(7) . . . . ?
Co1 N3 C24 C23 -5.8(3) . . . . ?
Co1 N3 C24 C25 173.0(2) . . . . ?
Co1 N3 C28 C27 -169.5(2) . . . . ?
Co1 N3 C28 C29 15.8(4) . . . . ?
Co1 N4 C16 C15 -32.3(2) . . . . ?
Co1 N4 C17 C18 32.1(2) . . . . ?
Co1 N4 C23 C24 40.6(2) . . . . ?
O1 C1 C2 O2 -2.6(4) . . . . ?
O1 C1 C2 C3 176.8(3) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
O2 Co1 O1 C1 -2.0(2) . . . . ?
O2 C2 C3 C4 -177.9(3) . . . . ?
N1 Co1 O1 C1 -90.0(2) . . . . ?
N1 C11 C12 C13 0.3(8) . . . . ?
N1 C15 C16 N4 29.5(3) . . . . ?
N2 Co1 O1 C1 -175.10(19) . . . . ?
N2 C18 C19 C20 -3.2(4) . . . . ?
N3 Co1 O1 C1 84.8(2) . . . . ?
N3 C24 C25 C26 -1.5(4) . . . . ?
N4 C17 C18 N2 -39.2(3) . . . . ?
N4 C17 C18 C19 143.4(2) . . . . ?
N4 C23 C24 N3 -23.5(3) . . . . ?
N4 C23 C24 C25 157.7(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 C7 178.7(3) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C4 C5 C7 C8 -178.6(4) . . . . ?
C4 C5 C7 C9 60.8(4) . . . . ?
C4 C5 C7 C10 -62.8(5) . . . . ?
C6 C1 C2 O2 178.5(3) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
C6 C5 C7 C8 0.8(6) . . . . ?
C6 C5 C7 C9 -119.8(4) . . . . ?
C6 C5 C7 C10 116.6(5) . . . . ?
C7 C5 C6 C1 -178.0(3) . . . . ?
C11 N1 C15 C14 -0.6(4) . . . . ?
C11 N1 C15 C16 175.8(3) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 N1 1.5(5) . . . . ?
C13 C14 C15 C16 -174.7(4) . . . . ?
C14 C15 C16 N4 -154.1(3) . . . . ?
C15 N1 C11 C12 -0.3(6) . . . . ?
C15 N1 C11 C31 169.4(7) . . . . ?
C16 N4 C17 C18 -86.8(2) . . . . ?
C16 N4 C23 C24 158.6(2) . . . . ?
C17 N4 C16 C15 86.5(2) . . . . ?
C17 N4 C23 C24 -76.5(2) . . . . ?
C17 C18 C19 C20 174.1(3) . . . . ?
C18 N2 C22 C21 -1.5(5) . . . . ?
C18 N2 C22 C30 -177.6(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C22 3.1(6) . . . . ?
C20 C21 C22 N2 -2.1(6) . . . . ?
C20 C21 C22 C30 174.2(6) . . . . ?
C22 N2 C18 C17 -173.3(3) . . . . ?
C22 N2 C18 C19 4.2(4) . . . . ?
C23 N4 C16 C15 -149.3(2) . . . . ?
C23 N4 C17 C18 148.44(19) . . . . ?
C23 C24 C25 C26 177.2(3) . . . . ?
C24 N3 C28 C27 4.9(4) . . . . ?
C24 N3 C28 C29 -169.7(3) . . . . ?
C24 C25 C26 C27 2.7(5) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C27 C28 N3 -3.7(5) . . . . ?
C26 C27 C28 C29 170.9(4) . . . . ?
C28 N3 C24 C23 178.9(2) . . . . ?
C28 N3 C24 C25 -2.4(4) . . . . ?
C31 C11 C12 C13 -170.2(8) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C32 C37 C36 1.0(4) . . . . ?
C33 C32 B1 C38 150.6(2) . . . . ?
C33 C32 B1 C44 -87.8(2) . . . . ?
C33 C32 B1 C51 32.7(3) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C37 -0.9(5) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C37 C32 C33 C34 -1.6(4) . . . . ?
C37 C32 B1 C38 -38.8(3) . . . . ?
C37 C32 B1 C44 82.7(3) . . . . ?
C37 C32 B1 C51 -156.8(2) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C39 C38 C43 C42 1.4(4) . . . . ?
C39 C38 B1 C32 -31.3(3) . . . . ?
C39 C38 B1 C44 -146.3(2) . . . . ?
C39 C38 B1 C51 90.6(3) . . . . ?
C39 C40 C41 C42 1.0(6) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
C41 C42 C43 C38 -0.6(6) . . . . ?
C43 C38 C39 C40 -1.1(4) . . . . ?
C43 C38 B1 C32 153.0(2) . . . . ?
C43 C38 B1 C44 38.0(3) . . . . ?
C43 C38 B1 C51 -85.2(3) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C45 C44 C49 C48 -1.4(4) . . . . ?
C45 C44 B1 C32 -96.8(3) . . . . ?
C45 C44 B1 C38 24.2(3) . . . . ?
C45 C44 B1 C51 143.2(2) . . . . ?
C45 C46 C47 C48 -2.1(6) . . . . ?
C46 C47 C48 C49 1.7(6) . . . . ?
C47 C48 C49 C44 0.1(5) . . . . ?
C49 C44 C45 C46 1.1(5) . . . . ?
C49 C44 B1 C32 74.6(3) . . . . ?
C49 C44 B1 C38 -164.3(2) . . . . ?
C49 C44 B1 C51 -45.3(3) . . . . ?
C50 C51 C52 C53 0.8(4) . . . . ?
C50 C51 B1 C32 -135.7(2) . . . . ?
C50 C51 B1 C38 102.1(3) . . . . ?
C50 C51 B1 C44 -21.5(3) . . . . ?
C51 C50 C55 C54 0.9(5) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C52 C51 B1 C32 49.8(3) . . . . ?
C52 C51 B1 C38 -72.5(3) . . . . ?
C52 C51 B1 C44 163.9(2) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C54 C55 C50 0.1(5) . . . . ?
C55 C50 C51 C52 -1.3(4) . . . . ?
C55 C50 C51 B1 -176.1(3) . . . . ?
B1 C32 C33 C34 169.5(2) . . . . ?
B1 C32 C37 C36 -170.1(3) . . . . ?
B1 C38 C39 C40 -177.1(3) . . . . ?
B1 C38 C43 C42 177.4(3) . . . . ?
B1 C44 C45 C46 173.1(3) . . . . ?
B1 C44 C49 C48 -173.6(3) . . . . ?
B1 C51 C52 C53 175.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230_zz1130_300k_0060m   
;
PROBLEM:   Hirshfeld Test Diff for  O2-C2 8.1 su, C1-C6 11.0 su
RESPONSE:  These atoms are correctly assigned
;
####################################################################### 
# 
# 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_zz1130_325k_0061m
_database_code_depnum_ccdc_archive 'CCDC 2287390'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.581(4)
_cell_length_b                   9.7470(19)
_cell_length_c                   23.342(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.56(3)
_cell_angle_gamma                90
_cell_volume                     4660.4(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1109
_cell_measurement_temperature    327.0(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            85136
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.230
_diffrn_reflns_theta_min         1.388
_diffrn_ambient_temperature      327.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10442
_reflns_number_total             13826
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0315(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13826
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1302P)²+1.1006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2354
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.00001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21316(2) 0.54170(3) 0.49483(2) 0.05584(13) Uani 1 1 d . . . . .
O1 O 0.20407(13) 0.5575(2) 0.57642(10) 0.0884(6) Uani 1 1 d . . . . .
O2 O 0.17051(11) 0.7334(3) 0.49282(10) 0.0899(6) Uani 1 1 d . . . . .
N1 N 0.12087(9) 0.4556(2) 0.46862(8) 0.0601(4) Uani 1 1 d . . . . .
N2 N 0.24583(10) 0.3369(2) 0.48606(8) 0.0616(4) Uani 1 1 d . . . . .
N3 N 0.30256(10) 0.6409(2) 0.49093(8) 0.0617(4) Uani 1 1 d . . . . .
N4 N 0.21866(9) 0.54580(16) 0.40684(7) 0.0496(4) Uani 1 1 d . . . . .
C1 C 0.17806(12) 0.6795(3) 0.58947(11) 0.0636(5) Uani 1 1 d . . . . .
C2 C 0.16015(13) 0.7666(3) 0.54401(12) 0.0741(7) Uani 1 1 d . . . . .
C3 C 0.12956(16) 0.8930(3) 0.55851(16) 0.0882(9) Uani 1 1 d . . . . .
H3 H 0.114954 0.954329 0.529556 0.106 Uiso 1 1 calc R U . . .
C4 C 0.12176(16) 0.9238(3) 0.61537(16) 0.0838(8) Uani 1 1 d . . . . .
H4 H 0.102382 1.006710 0.623726 0.101 Uiso 1 1 calc R U . . .
C5 C 0.14252(12) 0.8324(3) 0.66204(13) 0.0737(6) Uani 1 1 d . . . . .
C6 C 0.16959(15) 0.7114(3) 0.64761(14) 0.0801(7) Uani 1 1 d . . . . .
H6 H 0.182784 0.648458 0.676348 0.096 Uiso 1 1 calc R U . . .
C7 C 0.13305(18) 0.8799(4) 0.72187(15) 0.0908(9) Uani 1 1 d . . . . .
C8 C 0.1594(4) 0.7702(7) 0.7661(2) 0.181(3) Uani 1 1 d . . . . .
H8A H 0.127431 0.698980 0.767932 0.271 Uiso 1 1 calc R U . . .
H8B H 0.168052 0.811934 0.803266 0.271 Uiso 1 1 calc R U . . .
H8C H 0.198943 0.731679 0.754402 0.271 Uiso 1 1 calc R U . . .
C9 C 0.0611(2) 0.9044(6) 0.7290(2) 0.1187(13) Uani 1 1 d . . . . .
H9A H 0.045060 0.978087 0.704287 0.178 Uiso 1 1 calc R U . . .
H9B H 0.056363 0.928165 0.768322 0.178 Uiso 1 1 calc R U . . .
H9C H 0.036734 0.822540 0.719015 0.178 Uiso 1 1 calc R U . . .
C10 C 0.1724(3) 1.0034(7) 0.7386(3) 0.168(3) Uani 1 1 d . . . . .
H10A H 0.217642 0.984548 0.735334 0.252 Uiso 1 1 calc R U . . .
H10B H 0.166551 1.027359 0.777667 0.252 Uiso 1 1 calc R U . . .
H10C H 0.158370 1.078192 0.713655 0.252 Uiso 1 1 calc R U . . .
C11 C 0.08057(16) 0.3902(5) 0.50090(13) 0.0948(10) Uani 1 1 d . . . . .
H11 H 0.089392 0.390366 0.540732 0.114 Uiso 0.490(3) 1 calc R U P A 2
C12 C 0.02630(18) 0.3225(6) 0.47629(17) 0.1229(16) Uani 1 1 d . . . . .
H12 H -0.001108 0.277286 0.499485 0.148 Uiso 1 1 calc R U . . .
C13 C 0.01265(18) 0.3215(5) 0.41868(18) 0.1166(15) Uani 1 1 d . . . . .
H13 H -0.024229 0.276355 0.401960 0.140 Uiso 1 1 calc R U . . .
C14 C 0.05374(15) 0.3878(4) 0.38489(13) 0.0876(9) Uani 1 1 d . . . . .
H14 H 0.045639 0.387412 0.344996 0.105 Uiso 1 1 calc R U . . .
C15 C 0.10739(11) 0.4552(2) 0.41162(10) 0.0591(5) Uani 1 1 d . . . . .
C16 C 0.15148(12) 0.5395(3) 0.37767(10) 0.0649(6) Uani 1 1 d . . . . .
H16A H 0.152645 0.499679 0.339711 0.078 Uiso 1 1 calc R U . . .
H16B H 0.134095 0.631788 0.372945 0.078 Uiso 1 1 calc R U . . .
C17 C 0.25802(12) 0.4265(3) 0.39184(9) 0.0594(5) Uani 1 1 d . . . . .
H17A H 0.303779 0.452058 0.395056 0.071 Uiso 1 1 calc R U . . .
H17B H 0.245445 0.400477 0.352210 0.071 Uiso 1 1 calc R U . . .
C18 C 0.24901(10) 0.3070(2) 0.43016(10) 0.0575(5) Uani 1 1 d . . . . .
C19 C 0.24674(15) 0.1740(3) 0.41043(17) 0.0864(9) Uani 1 1 d . . . . .
H19 H 0.246748 0.155389 0.371361 0.104 Uiso 1 1 calc R U . . .
C20 C 0.24445(19) 0.0687(3) 0.4497(2) 0.1053(13) Uani 1 1 d . . . . .
H20 H 0.242832 -0.022147 0.437457 0.126 Uiso 1 1 calc R U . . .
C21 C 0.24459(19) 0.0987(4) 0.5060(2) 0.1047(12) Uani 1 1 d . . . . .
H21 H 0.244689 0.028189 0.532831 0.126 Uiso 1 1 calc R U . . .
C22 C 0.24460(17) 0.2319(3) 0.52399(15) 0.0876(8) Uani 1 1 d . . . . .
H22 H 0.243747 0.251015 0.562951 0.105 Uiso 0.305(3) 1 calc R U P B 2
C23 C 0.25136(12) 0.6755(3) 0.39437(11) 0.0647(5) Uani 1 1 d . . . . .
H23A H 0.220491 0.750743 0.394023 0.078 Uiso 1 1 calc R U . . .
H23B H 0.267588 0.670438 0.356777 0.078 Uiso 1 1 calc R U . . .
C24 C 0.30725(11) 0.7003(2) 0.43986(11) 0.0604(5) Uani 1 1 d . . . . .
C25 C 0.35905(14) 0.7838(3) 0.42912(15) 0.0770(7) Uani 1 1 d . . . . .
H25 H 0.361476 0.822802 0.393040 0.092 Uiso 1 1 calc R U . . .
C26 C 0.40723(15) 0.8075(3) 0.47373(18) 0.0903(9) Uani 1 1 d . . . . .
H26 H 0.441889 0.865728 0.468275 0.108 Uiso 1 1 calc R U . . .
C27 C 0.40374(15) 0.7462(3) 0.52482(16) 0.0873(9) Uani 1 1 d . . . . .
H27 H 0.436092 0.762079 0.554744 0.105 Uiso 1 1 calc R U . . .
C28 C 0.35185(15) 0.6588(3) 0.53330(12) 0.0784(7) Uani 1 1 d . . . . .
H28 H 0.351028 0.612588 0.568085 0.094 Uiso 0.205(3) 1 calc R U P C 2
C29 C 0.3521(2) 0.5741(6) 0.58742(16) 0.1019(15) Uani 0.795(3) 1 d . . P C 1
H29A H 0.316657 0.602284 0.608602 0.153 Uiso 0.795(3) 1 calc R U P C 1
H29B H 0.392682 0.587100 0.610702 0.153 Uiso 0.795(3) 1 calc R U P C 1
H29C H 0.347057 0.478862 0.577396 0.153 Uiso 0.795(3) 1 calc R U P C 1
C30 C 0.2384(4) 0.2600(6) 0.5855(2) 0.132(3) Uani 0.695(3) 1 d . . P B 1
H30A H 0.218390 0.182815 0.602377 0.199 Uiso 0.695(3) 1 calc R U P B 1
H30B H 0.211778 0.340034 0.588890 0.199 Uiso 0.695(3) 1 calc R U P B 1
H30C H 0.280866 0.275520 0.605236 0.199 Uiso 0.695(3) 1 calc R U P B 1
C31 C 0.0982(5) 0.3640(16) 0.5647(4) 0.167(6) Uani 0.510(3) 1 d . . P A 1
H31A H 0.143211 0.386930 0.574708 0.251 Uiso 0.510(3) 1 calc R U P A 1
H31B H 0.091301 0.268921 0.572939 0.251 Uiso 0.510(3) 1 calc R U P A 1
H31C H 0.071171 0.419633 0.586643 0.251 Uiso 0.510(3) 1 calc R U P A 1
C32 C 0.44113(10) 0.2475(2) 0.35387(10) 0.0581(5) Uani 1 1 d . . . . .
C33 C 0.41743(12) 0.1862(3) 0.40182(11) 0.0697(6) Uani 1 1 d . . . . .
H33 H 0.403995 0.095132 0.399404 0.084 Uiso 1 1 calc R U . . .
C34 C 0.41329(14) 0.2572(4) 0.45308(13) 0.0895(10) Uani 1 1 d . . . . .
H34 H 0.397871 0.212617 0.484288 0.107 Uiso 1 1 calc R U . . .
C35 C 0.43165(16) 0.3916(5) 0.45800(17) 0.1007(13) Uani 1 1 d . . . . .
H35 H 0.428980 0.438660 0.492344 0.121 Uiso 1 1 calc R U . . .
C36 C 0.45380(17) 0.4553(4) 0.41219(19) 0.0964(12) Uani 1 1 d . . . . .
H36 H 0.465931 0.547093 0.415044 0.116 Uiso 1 1 calc R U . . .
C37 C 0.45866(13) 0.3848(3) 0.36064(14) 0.0763(7) Uani 1 1 d . . . . .
H37 H 0.474110 0.431123 0.329887 0.092 Uiso 1 1 calc R U . . .
C38 C 0.44695(12) 0.2483(3) 0.23782(10) 0.0645(5) Uani 1 1 d . . . . .
C39 C 0.40102(15) 0.3532(3) 0.22920(14) 0.0819(8) Uani 1 1 d . . . . .
H39 H 0.376581 0.375135 0.259415 0.098 Uiso 1 1 calc R U . . .
C40 C 0.3895(2) 0.4267(4) 0.1786(2) 0.1087(14) Uani 1 1 d . . . . .
H40 H 0.358282 0.495947 0.175684 0.130 Uiso 1 1 calc R U . . .
C41 C 0.4234(3) 0.3982(6) 0.1332(2) 0.131(2) Uani 1 1 d . . . . .
H41 H 0.416244 0.448112 0.099238 0.157 Uiso 1 1 calc R U . . .
C42 C 0.4695(3) 0.2924(6) 0.13840(15) 0.1192(16) Uani 1 1 d . . . . .
H42 H 0.492757 0.270817 0.107386 0.143 Uiso 1 1 calc R U . . .
C43 C 0.48088(17) 0.2188(4) 0.18975(12) 0.0863(8) Uani 1 1 d . . . . .
H43 H 0.511623 0.148579 0.192234 0.104 Uiso 1 1 calc R U . . .
C44 C 0.53369(11) 0.1123(2) 0.31442(10) 0.0604(5) Uani 1 1 d . . . . .
C45 C 0.58657(13) 0.1816(3) 0.29510(15) 0.0793(7) Uani 1 1 d . . . . .
H45 H 0.578234 0.250969 0.268036 0.095 Uiso 1 1 calc R U . . .
C46 C 0.65114(14) 0.1524(4) 0.31416(19) 0.0982(10) Uani 1 1 d . . . . .
H46 H 0.684690 0.202420 0.300153 0.118 Uiso 1 1 calc R U . . .
C47 C 0.66526(16) 0.0509(4) 0.35322(19) 0.0981(11) Uani 1 1 d . . . . .
H47 H 0.708399 0.029097 0.365337 0.118 Uiso 1 1 calc R U . . .
C48 C 0.61522(18) -0.0187(4) 0.37448(16) 0.0921(9) Uani 1 1 d . . . . .
H48 H 0.624426 -0.086798 0.401982 0.110 Uiso 1 1 calc R U . . .
C49 C 0.55014(14) 0.0114(3) 0.35525(12) 0.0760(7) Uani 1 1 d . . . . .
H49 H 0.516974 -0.037713 0.370305 0.091 Uiso 1 1 calc R U . . .
C50 C 0.42814(15) -0.1048(3) 0.27331(12) 0.0733(6) Uani 1 1 d . . . . .
H50 H 0.472553 -0.121625 0.272693 0.088 Uiso 1 1 calc R U . . .
C51 C 0.40797(11) 0.0265(2) 0.28630(9) 0.0560(5) Uani 1 1 d . . . . .
C52 C 0.34044(12) 0.0442(3) 0.28544(11) 0.0673(6) Uani 1 1 d . . . . .
H52 H 0.324393 0.130526 0.293584 0.081 Uiso 1 1 calc R U . . .
C53 C 0.29647(15) -0.0620(4) 0.27288(12) 0.0833(9) Uani 1 1 d . . . . .
H53 H 0.251896 -0.045869 0.272534 0.100 Uiso 1 1 calc R U . . .
C54 C 0.31833(18) -0.1901(4) 0.26105(12) 0.0891(10) Uani 1 1 d . . . . .
H54 H 0.288884 -0.261526 0.252993 0.107 Uiso 1 1 calc R U . . .
C55 C 0.3843(2) -0.2127(3) 0.26115(14) 0.0916(9) Uani 1 1 d . . . . .
H55 H 0.399717 -0.299673 0.253135 0.110 Uiso 1 1 calc R U . . .
B1 B 0.45719(11) 0.1586(3) 0.29711(10) 0.0548(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 O1 1.938(2) . ?
Co1 O2 2.063(2) . ?
Co1 N1 2.112(2) . ?
Co1 N2 2.123(2) . ?
Co1 N3 2.088(2) . ?
Co1 N4 2.0682(17) . ?
O1 C1 1.351(3) . ?
O2 C2 1.276(4) . ?
N1 C11 1.336(3) . ?
N1 C15 1.333(3) . ?
N2 C18 1.345(3) . ?
N2 C22 1.355(3) . ?
N3 C24 1.337(3) . ?
N3 C28 1.358(3) . ?
N4 C16 1.482(3) . ?
N4 C17 1.478(3) . ?
N4 C23 1.474(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.439(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.440(4) . ?
C5 C6 1.360(4) . ?
C5 C7 1.502(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.546(6) . ?
C7 C9 1.524(5) . ?
C7 C10 1.482(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C11 C31 1.519(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.347(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 C16 1.505(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.491(3) . ?
C18 C19 1.375(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.345(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(5) . ?
C22 H22 0.9300 . ?
C22 C30 1.480(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.507(3) . ?
C24 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.342(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.509(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.398(4) . ?
C32 C37 1.391(4) . ?
C32 B1 1.643(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.353(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.398(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(4) . ?
C38 C43 1.407(4) . ?
C38 B1 1.633(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.352(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.399(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.397(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.392(4) . ?
C44 C49 1.389(4) . ?
C44 B1 1.650(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.358(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.402(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.389(4) . ?
C50 C55 1.397(4) . ?
C51 C52 1.399(3) . ?
C51 B1 1.642(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.364(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9300 . ?

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 O2 82.46(9) . . ?
O1 Co1 N1 98.42(10) . . ?
O1 Co1 N2 103.37(8) . . ?
O1 Co1 N3 100.10(10) . . ?
O1 Co1 N4 173.84(8) . . ?
O2 Co1 N1 89.11(9) . . ?
O2 Co1 N2 170.98(9) . . ?
O2 Co1 N3 87.38(9) . . ?
O2 Co1 N4 91.38(8) . . ?
N1 Co1 N2 83.27(8) . . ?
N3 Co1 N1 160.52(8) . . ?
N3 Co1 N2 98.22(8) . . ?
N4 Co1 N1 81.62(8) . . ?
N4 Co1 N2 82.77(7) . . ?
N4 Co1 N3 79.31(7) . . ?
C1 O1 Co1 111.69(17) . . ?
C2 O2 Co1 108.56(18) . . ?
C11 N1 Co1 128.08(19) . . ?
C15 N1 Co1 112.63(15) . . ?
C15 N1 C11 118.8(2) . . ?
C18 N2 Co1 110.05(15) . . ?
C18 N2 C22 118.5(2) . . ?
C22 N2 Co1 128.4(2) . . ?
C24 N3 Co1 112.29(15) . . ?
C24 N3 C28 118.7(2) . . ?
C28 N3 Co1 128.8(2) . . ?
C16 N4 Co1 108.48(14) . . ?
C17 N4 Co1 107.69(12) . . ?
C17 N4 C16 111.53(18) . . ?
C23 N4 Co1 106.42(13) . . ?
C23 N4 C16 111.59(17) . . ?
C23 N4 C17 110.89(19) . . ?
O1 C1 C2 116.7(2) . . ?
O1 C1 C6 119.7(2) . . ?
C2 C1 C6 123.5(3) . . ?
O2 C2 C1 120.5(3) . . ?
O2 C2 C3 123.7(3) . . ?
C1 C2 C3 115.8(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.5(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C7 117.2(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C7 126.2(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C5 C7 C8 109.8(3) . . ?
C5 C7 C9 111.4(3) . . ?
C9 C7 C8 108.4(4) . . ?
C10 C7 C5 112.3(4) . . ?
C10 C7 C8 103.8(5) . . ?
C10 C7 C9 110.8(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 . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C12 121.2(3) . . ?
N1 C11 C31 122.0(4) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C31 115.9(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.3(3) . . ?
C15 C14 H14 120.8 . . ?
N1 C15 C14 122.2(2) . . ?
N1 C15 C16 116.5(2) . . ?
C14 C15 C16 121.2(2) . . ?
N4 C16 C15 111.34(18) . . ?
N4 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 H17A 109.3 . . ?
N4 C17 H17B 109.3 . . ?
N4 C17 C18 111.69(16) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N2 C18 C17 115.68(19) . . ?
N2 C18 C19 121.7(3) . . ?
C19 C18 C17 122.5(2) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.7(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
N2 C22 C21 121.1(3) . . ?
N2 C22 H22 119.5 . . ?
N2 C22 C30 120.2(4) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C30 118.5(4) . . ?
N4 C23 H23A 109.8 . . ?
N4 C23 H23B 109.8 . . ?
N4 C23 C24 109.28(18) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
N3 C24 C23 116.3(2) . . ?
N3 C24 C25 122.7(2) . . ?
C25 C24 C23 121.0(2) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.0(3) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
N3 C28 C27 120.2(3) . . ?
N3 C28 H28 119.9 . . ?
N3 C28 C29 118.8(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 B1 122.2(2) . . ?
C37 C32 C33 115.3(2) . . ?
C37 C32 B1 121.9(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 122.1(3) . . ?
C32 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C43 114.6(3) . . ?
C39 C38 B1 123.0(2) . . ?
C43 C38 B1 122.2(3) . . ?
C38 C39 H39 117.9 . . ?
C40 C39 C38 124.1(4) . . ?
C40 C39 H39 117.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.7(4) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(4) . . ?
C42 C43 H43 119.2 . . ?
C45 C44 B1 123.1(2) . . ?
C49 C44 C45 114.8(2) . . ?
C49 C44 B1 121.7(2) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.4(3) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.1(3) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 122.0(3) . . ?
C44 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C51 C50 H50 118.7 . . ?
C51 C50 C55 122.5(3) . . ?
C55 C50 H50 118.7 . . ?
C50 C51 C52 115.4(2) . . ?
C50 C51 B1 124.3(2) . . ?
C52 C51 B1 120.2(2) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 C51 122.5(3) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C32 B1 C44 102.03(17) . . ?
C38 B1 C32 112.41(19) . . ?
C38 B1 C44 113.29(19) . . ?
C38 B1 C51 105.21(17) . . ?
C51 B1 C32 111.60(18) . . ?
C51 B1 C44 112.54(19) . . ?

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 2.8(3) . . . . ?
Co1 O1 C1 C6 -178.1(2) . . . . ?
Co1 O2 C2 C1 1.0(3) . . . . ?
Co1 O2 C2 C3 -178.6(2) . . . . ?
Co1 N1 C11 C12 -170.5(3) . . . . ?
Co1 N1 C11 C31 -1.9(9) . . . . ?
Co1 N1 C15 C14 171.4(2) . . . . ?
Co1 N1 C15 C16 -12.3(3) . . . . ?
Co1 N2 C18 C17 25.1(2) . . . . ?
Co1 N2 C18 C19 -157.4(2) . . . . ?
Co1 N2 C22 C21 156.0(3) . . . . ?
Co1 N2 C22 C30 -19.5(6) . . . . ?
Co1 N3 C24 C23 -4.8(3) . . . . ?
Co1 N3 C24 C25 173.1(2) . . . . ?
Co1 N3 C28 C27 -170.1(2) . . . . ?
Co1 N3 C28 C29 14.8(4) . . . . ?
Co1 N4 C16 C15 -32.8(2) . . . . ?
Co1 N4 C17 C18 32.7(2) . . . . ?
Co1 N4 C23 C24 41.5(2) . . . . ?
O1 C1 C2 O2 -2.6(4) . . . . ?
O1 C1 C2 C3 177.0(3) . . . . ?
O1 C1 C6 C5 -178.9(3) . . . . ?
O2 C2 C3 C4 -178.0(3) . . . . ?
N1 C11 C12 C13 -0.2(8) . . . . ?
N1 C15 C16 N4 30.8(3) . . . . ?
N2 C18 C19 C20 -3.3(4) . . . . ?
N3 C24 C25 C26 -0.9(4) . . . . ?
N4 C17 C18 N2 -40.2(3) . . . . ?
N4 C17 C18 C19 142.4(2) . . . . ?
N4 C23 C24 N3 -25.0(3) . . . . ?
N4 C23 C24 C25 157.0(2) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C7 178.2(3) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C4 C5 C7 C8 -178.8(4) . . . . ?
C4 C5 C7 C9 61.0(4) . . . . ?
C4 C5 C7 C10 -63.9(5) . . . . ?
C6 C1 C2 O2 178.3(3) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
C6 C5 C7 C8 0.4(6) . . . . ?
C6 C5 C7 C9 -119.8(4) . . . . ?
C6 C5 C7 C10 115.3(5) . . . . ?
C7 C5 C6 C1 -177.8(3) . . . . ?
C11 N1 C15 C14 -0.9(4) . . . . ?
C11 N1 C15 C16 175.4(3) . . . . ?
C11 C12 C13 C14 0.5(8) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 N1 1.2(5) . . . . ?
C13 C14 C15 C16 -175.0(4) . . . . ?
C14 C15 C16 N4 -152.8(3) . . . . ?
C15 N1 C11 C12 0.4(6) . . . . ?
C15 N1 C11 C31 169.0(8) . . . . ?
C16 N4 C17 C18 -86.2(2) . . . . ?
C16 N4 C23 C24 159.7(2) . . . . ?
C17 N4 C16 C15 85.6(2) . . . . ?
C17 N4 C23 C24 -75.3(2) . . . . ?
C17 C18 C19 C20 174.0(3) . . . . ?
C18 N2 C22 C21 -1.9(5) . . . . ?
C18 N2 C22 C30 -177.5(5) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C20 C21 C22 2.4(6) . . . . ?
C20 C21 C22 N2 -1.4(6) . . . . ?
C20 C21 C22 C30 174.2(5) . . . . ?
C22 N2 C18 C17 -173.2(2) . . . . ?
C22 N2 C18 C19 4.3(4) . . . . ?
C23 N4 C16 C15 -149.8(2) . . . . ?
C23 N4 C17 C18 148.75(18) . . . . ?
C23 C24 C25 C26 176.9(3) . . . . ?
C24 N3 C28 C27 5.0(4) . . . . ?
C24 N3 C28 C29 -170.2(3) . . . . ?
C24 C25 C26 C27 2.3(5) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 N3 -3.7(5) . . . . ?
C26 C27 C28 C29 171.4(4) . . . . ?
C28 N3 C24 C23 179.4(2) . . . . ?
C28 N3 C24 C25 -2.7(4) . . . . ?
C31 C11 C12 C13 -169.5(8) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C32 C37 C36 1.0(4) . . . . ?
C33 C32 B1 C38 150.1(2) . . . . ?
C33 C32 B1 C44 -88.3(2) . . . . ?
C33 C32 B1 C51 32.1(3) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C32 0.1(5) . . . . ?
C37 C32 C33 C34 -1.5(4) . . . . ?
C37 C32 B1 C38 -39.0(3) . . . . ?
C37 C32 B1 C44 82.7(3) . . . . ?
C37 C32 B1 C51 -157.0(2) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C39 C38 C43 C42 1.3(4) . . . . ?
C39 C38 B1 C32 -30.9(3) . . . . ?
C39 C38 B1 C44 -145.9(2) . . . . ?
C39 C38 B1 C51 90.7(3) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C40 C41 C42 C43 -0.9(6) . . . . ?
C41 C42 C43 C38 -0.2(5) . . . . ?
C43 C38 C39 C40 -1.4(4) . . . . ?
C43 C38 B1 C32 153.7(2) . . . . ?
C43 C38 B1 C44 38.7(3) . . . . ?
C43 C38 B1 C51 -84.7(3) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C45 C44 C49 C48 -0.9(4) . . . . ?
C45 C44 B1 C32 -98.2(3) . . . . ?
C45 C44 B1 C38 22.9(3) . . . . ?
C45 C44 B1 C51 142.1(2) . . . . ?
C45 C46 C47 C48 -1.8(6) . . . . ?
C46 C47 C48 C49 1.6(6) . . . . ?
C47 C48 C49 C44 -0.2(5) . . . . ?
C49 C44 C45 C46 0.7(5) . . . . ?
C49 C44 B1 C32 73.7(3) . . . . ?
C49 C44 B1 C38 -165.3(2) . . . . ?
C49 C44 B1 C51 -46.1(3) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C50 C51 B1 C32 -135.0(2) . . . . ?
C50 C51 B1 C38 102.9(3) . . . . ?
C50 C51 B1 C44 -20.9(3) . . . . ?
C51 C50 C55 C54 0.8(5) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C52 C51 B1 C32 50.1(3) . . . . ?
C52 C51 B1 C38 -72.1(3) . . . . ?
C52 C51 B1 C44 164.1(2) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C53 C54 C55 C50 0.0(5) . . . . ?
C55 C50 C51 C52 -1.0(4) . . . . ?
C55 C50 C51 B1 -176.2(3) . . . . ?
B1 C32 C33 C34 170.0(2) . . . . ?
B1 C32 C37 C36 -170.5(2) . . . . ?
B1 C38 C39 C40 -177.1(3) . . . . ?
B1 C38 C43 C42 177.1(3) . . . . ?
B1 C44 C45 C46 173.0(3) . . . . ?
B1 C44 C49 C48 -173.4(3) . . . . ?
B1 C51 C52 C53 175.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230_zz1130_325k_0061m   
;
PROBLEM:   Hirshfeld Test Diff for  O2-C2 8.1 su, C1-C6 11.0 su
RESPONSE:  These atoms are correctly assigned. Slight disorder due to thermal
           motion.
;
####################################################################### 
# 
# 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_zz1130_250k_0058m
_database_code_depnum_ccdc_archive 'CCDC 2287392'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.402(4)
_cell_length_b                   9.6920(19)
_cell_length_c                   23.077(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.63(3)
_cell_angle_gamma                90
_cell_volume                     4541.2(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1599
_cell_measurement_temperature    252.0(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'
_exptl_crystal_size_max          0.3
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83080
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.193
_diffrn_reflns_theta_min         1.272
_diffrn_ambient_temperature      252.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11707
_reflns_number_total             13560
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0288(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13560
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.035
_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)+(0.1166P)²+3.7398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2210
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.00001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21162(2) 0.53835(3) 0.49038(2) 0.03763(12) Uani 1 1 d . . . . .
O1 O 0.20476(12) 0.5460(2) 0.56959(8) 0.0580(5) Uani 1 1 d . . . . .
O2 O 0.17184(10) 0.7167(2) 0.48426(8) 0.0490(4) Uani 1 1 d . . . . .
N1 N 0.12260(9) 0.4560(2) 0.46937(8) 0.0397(4) Uani 1 1 d . . . . .
N2 N 0.24402(10) 0.3404(2) 0.48514(9) 0.0433(4) Uani 1 1 d . . . . .
N3 N 0.29909(10) 0.6316(2) 0.49226(8) 0.0403(4) Uani 1 1 d . . . . .
N4 N 0.21725(9) 0.54471(18) 0.40592(7) 0.0332(3) Uani 1 1 d . . . . .
C1 C 0.17849(12) 0.6706(3) 0.58373(10) 0.0418(5) Uani 1 1 d . . . . .
C2 C 0.16069(12) 0.7569(3) 0.53804(11) 0.0444(5) Uani 1 1 d . . . . .
C3 C 0.13042(14) 0.8821(3) 0.55057(13) 0.0524(6) Uani 1 1 d . . . . .
H3 H 0.115755 0.942663 0.520220 0.063 Uiso 1 1 calc R U . . .
C4 C 0.12210(15) 0.9166(3) 0.60831(13) 0.0534(6) Uani 1 1 d . . . . .
H4 H 0.102309 1.001380 0.616018 0.064 Uiso 1 1 calc R U . . .
C5 C 0.14256(12) 0.8279(3) 0.65558(12) 0.0477(5) Uani 1 1 d . . . . .
C6 C 0.17058(13) 0.7026(3) 0.64149(11) 0.0487(5) Uani 1 1 d . . . . .
H6 H 0.184201 0.639314 0.671119 0.058 Uiso 1 1 calc R U . . .
C7 C 0.13331(16) 0.8732(4) 0.71707(13) 0.0587(7) Uani 1 1 d . . . . .
C8 C 0.1581(3) 0.7610(6) 0.76104(16) 0.113(2) Uani 1 1 d . . . . .
H8A H 0.136418 0.674334 0.750426 0.170 Uiso 1 1 calc R U . . .
H8B H 0.148208 0.787832 0.799735 0.170 Uiso 1 1 calc R U . . .
H8C H 0.205335 0.750248 0.760687 0.170 Uiso 1 1 calc R U . . .
C9 C 0.06037(18) 0.8994(5) 0.72398(17) 0.0741(10) Uani 1 1 d . . . . .
H9A H 0.044004 0.972329 0.697608 0.111 Uiso 1 1 calc R U . . .
H9B H 0.055554 0.926908 0.763757 0.111 Uiso 1 1 calc R U . . .
H9C H 0.035411 0.815695 0.714939 0.111 Uiso 1 1 calc R U . . .
C10 C 0.1728(3) 1.0023(6) 0.7335(2) 0.1074(19) Uani 1 1 d . . . . .
H10A H 0.219290 0.983242 0.732374 0.161 Uiso 1 1 calc R U . . .
H10B H 0.164723 1.030873 0.772436 0.161 Uiso 1 1 calc R U . . .
H10C H 0.159500 1.075448 0.706106 0.161 Uiso 1 1 calc R U . . .
C11 C 0.08298(14) 0.3925(4) 0.50392(12) 0.0610(8) Uani 1 1 d . . . . .
H11 H 0.094523 0.390846 0.544365 0.073 Uiso 0.485(3) 1 calc R U P A 2
C12 C 0.02544(17) 0.3293(5) 0.48113(15) 0.0812(12) Uani 1 1 d . . . . .
H12 H -0.001664 0.284905 0.506038 0.097 Uiso 1 1 calc R U . . .
C13 C 0.00772(16) 0.3313(5) 0.42207(15) 0.0715(10) Uani 1 1 d . . . . .
H13 H -0.031451 0.288902 0.406226 0.086 Uiso 1 1 calc R U . . .
C14 C 0.04843(13) 0.3964(3) 0.38675(12) 0.0539(6) Uani 1 1 d . . . . .
H14 H 0.037854 0.398562 0.346183 0.065 Uiso 1 1 calc R U . . .
C15 C 0.10534(11) 0.4588(2) 0.41190(10) 0.0386(4) Uani 1 1 d . . . . .
C16 C 0.14911(12) 0.5407(3) 0.37656(10) 0.0440(5) Uani 1 1 d . . . . .
H16A H 0.149483 0.498879 0.337918 0.053 Uiso 1 1 calc R U . . .
H16B H 0.132036 0.634858 0.371501 0.053 Uiso 1 1 calc R U . . .
C17 C 0.25725(12) 0.4251(3) 0.38984(10) 0.0418(5) Uani 1 1 d . . . . .
H17A H 0.243925 0.398543 0.349421 0.050 Uiso 1 1 calc R U . . .
H17B H 0.303871 0.451148 0.392799 0.050 Uiso 1 1 calc R U . . .
C18 C 0.24823(11) 0.3063(2) 0.42889(11) 0.0401(4) Uani 1 1 d . . . . .
C19 C 0.24747(16) 0.1720(3) 0.40976(17) 0.0646(8) Uani 1 1 d . . . . .
H19 H 0.248602 0.150755 0.370128 0.078 Uiso 1 1 calc R U . . .
C20 C 0.24493(18) 0.0673(3) 0.4519(3) 0.0819(13) Uani 1 1 d . . . . .
H20 H 0.243483 -0.026007 0.440630 0.098 Uiso 1 1 calc R U . . .
C21 C 0.2446(2) 0.1018(4) 0.5077(2) 0.0817(12) Uani 1 1 d . . . . .
H21 H 0.245669 0.031716 0.535958 0.098 Uiso 1 1 calc R U . . .
C22 C 0.2428(2) 0.2367(4) 0.52498(16) 0.0710(9) Uani 1 1 d . . . . .
H22 H 0.240610 0.258073 0.564488 0.085 Uiso 0.336(3) 1 calc R U P B 2
C23 C 0.25099(12) 0.6756(3) 0.39387(11) 0.0447(5) Uani 1 1 d . . . . .
H23A H 0.219758 0.752624 0.392879 0.054 Uiso 1 1 calc R U . . .
H23B H 0.268840 0.670456 0.356021 0.054 Uiso 1 1 calc R U . . .
C24 C 0.30603(11) 0.6980(2) 0.44164(11) 0.0406(4) Uani 1 1 d . . . . .
C25 C 0.35858(13) 0.7830(3) 0.43393(14) 0.0514(6) Uani 1 1 d . . . . .
H25 H 0.362520 0.826145 0.397969 0.062 Uiso 1 1 calc R U . . .
C26 C 0.40562(14) 0.8029(3) 0.48099(16) 0.0588(7) Uani 1 1 d . . . . .
H26 H 0.441176 0.863179 0.477780 0.071 Uiso 1 1 calc R U . . .
C27 C 0.39979(14) 0.7344(3) 0.53180(14) 0.0562(7) Uani 1 1 d . . . . .
H27 H 0.431435 0.747687 0.563748 0.067 Uiso 1 1 calc R U . . .
C28 C 0.34711(14) 0.6448(3) 0.53666(11) 0.0520(6) Uani 1 1 d . . . . .
H28 H 0.344984 0.593261 0.570940 0.062 Uiso 0.179(3) 1 calc R U P C 2
C29 C 0.3472(2) 0.5509(5) 0.58962(16) 0.0652(10) Uani 0.821(3) 1 d . . P C 1
H29A H 0.311447 0.576808 0.612147 0.098 Uiso 0.821(3) 1 calc R U P C 1
H29B H 0.388828 0.560291 0.613541 0.098 Uiso 0.821(3) 1 calc R U P C 1
H29C H 0.341537 0.455912 0.576907 0.098 Uiso 0.821(3) 1 calc R U P C 1
C30 C 0.2338(5) 0.2579(7) 0.5861(2) 0.102(3) Uani 0.664(3) 1 d . . P B 1
H30A H 0.214994 0.175478 0.601593 0.152 Uiso 0.664(3) 1 calc R U P B 1
H30B H 0.204454 0.335354 0.589866 0.152 Uiso 0.664(3) 1 calc R U P B 1
H30C H 0.276138 0.276973 0.607593 0.152 Uiso 0.664(3) 1 calc R U P B 1
C31 C 0.1031(5) 0.3614(12) 0.5687(3) 0.098(3) Uani 0.515(3) 1 d . . P A 1
H31A H 0.145605 0.402933 0.580310 0.146 Uiso 0.515(3) 1 calc R U P A 1
H31B H 0.105948 0.262310 0.574424 0.146 Uiso 0.515(3) 1 calc R U P A 1
H31C H 0.070424 0.399205 0.592057 0.146 Uiso 0.515(3) 1 calc R U P A 1
C32 C 0.44044(11) 0.2465(3) 0.35534(10) 0.0411(5) Uani 1 1 d . . . . .
C33 C 0.41827(13) 0.1830(3) 0.40421(11) 0.0499(6) Uani 1 1 d . . . . .
H33 H 0.405658 0.089719 0.401599 0.060 Uiso 1 1 calc R U . . .
C34 C 0.41414(14) 0.2523(4) 0.45658(13) 0.0662(9) Uani 1 1 d . . . . .
H34 H 0.399771 0.205256 0.488638 0.079 Uiso 1 1 calc R U . . .
C35 C 0.43104(16) 0.3895(5) 0.46148(16) 0.0743(11) Uani 1 1 d . . . . .
H35 H 0.428511 0.436724 0.496760 0.089 Uiso 1 1 calc R U . . .
C36 C 0.45167(16) 0.4564(4) 0.41401(18) 0.0708(10) Uani 1 1 d . . . . .
H36 H 0.462651 0.550575 0.416609 0.085 Uiso 1 1 calc R U . . .
C37 C 0.45638(13) 0.3858(3) 0.36221(14) 0.0535(6) Uani 1 1 d . . . . .
H37 H 0.470920 0.433904 0.330489 0.064 Uiso 1 1 calc R U . . .
C38 C 0.44684(13) 0.2490(3) 0.23777(10) 0.0458(5) Uani 1 1 d . . . . .
C39 C 0.39853(16) 0.3514(3) 0.22952(14) 0.0585(7) Uani 1 1 d . . . . .
H39 H 0.372821 0.371137 0.260144 0.070 Uiso 1 1 calc R U . . .
C40 C 0.3869(2) 0.4258(4) 0.17755(18) 0.0814(12) Uani 1 1 d . . . . .
H40 H 0.353911 0.493855 0.173966 0.098 Uiso 1 1 calc R U . . .
C41 C 0.4227(3) 0.4005(5) 0.13248(19) 0.0988(18) Uani 1 1 d . . . . .
H41 H 0.415247 0.451286 0.097755 0.119 Uiso 1 1 calc R U . . .
C42 C 0.4708(3) 0.2986(5) 0.13807(15) 0.0912(15) Uani 1 1 d . . . . .
H42 H 0.495838 0.279819 0.106889 0.109 Uiso 1 1 calc R U . . .
C43 C 0.48218(18) 0.2233(4) 0.19023(12) 0.0630(8) Uani 1 1 d . . . . .
H43 H 0.514494 0.153848 0.193075 0.076 Uiso 1 1 calc R U . . .
C44 C 0.53510(11) 0.1149(2) 0.31571(10) 0.0412(4) Uani 1 1 d . . . . .
C45 C 0.58773(13) 0.1905(3) 0.29801(14) 0.0525(6) Uani 1 1 d . . . . .
H45 H 0.578489 0.263744 0.271782 0.063 Uiso 1 1 calc R U . . .
C46 C 0.65326(14) 0.1631(4) 0.31717(16) 0.0626(7) Uani 1 1 d . . . . .
H46 H 0.686972 0.217167 0.303847 0.075 Uiso 1 1 calc R U . . .
C47 C 0.66850(15) 0.0576(4) 0.35536(17) 0.0661(8) Uani 1 1 d . . . . .
H47 H 0.712671 0.037224 0.367854 0.079 Uiso 1 1 calc R U . . .
C48 C 0.61821(17) -0.0186(4) 0.37538(15) 0.0623(7) Uani 1 1 d . . . . .
H48 H 0.627961 -0.090137 0.402369 0.075 Uiso 1 1 calc R U . . .
C49 C 0.55272(14) 0.0107(3) 0.35543(12) 0.0508(6) Uani 1 1 d . . . . .
H49 H 0.519198 -0.042551 0.369554 0.061 Uiso 1 1 calc R U . . .
C50 C 0.43083(14) -0.1074(3) 0.27251(12) 0.0495(5) Uani 1 1 d . . . . .
H50 H 0.476248 -0.121947 0.271453 0.059 Uiso 1 1 calc R U . . .
C51 C 0.40926(12) 0.0232(2) 0.28671(9) 0.0386(4) Uani 1 1 d . . . . .
C52 C 0.34078(13) 0.0376(3) 0.28658(11) 0.0475(5) Uani 1 1 d . . . . .
H52 H 0.323689 0.124219 0.295542 0.057 Uiso 1 1 calc R U . . .
C53 C 0.29717(15) -0.0708(4) 0.27378(12) 0.0580(7) Uani 1 1 d . . . . .
H53 H 0.251618 -0.056785 0.274126 0.070 Uiso 1 1 calc R U . . .
C54 C 0.32094(18) -0.1992(3) 0.26056(12) 0.0621(8) Uani 1 1 d . . . . .
H54 H 0.291834 -0.273296 0.252162 0.075 Uiso 1 1 calc R U . . .
C55 C 0.38808(18) -0.2175(3) 0.25980(14) 0.0614(7) Uani 1 1 d . . . . .
H55 H 0.404824 -0.304357 0.250695 0.074 Uiso 1 1 calc R U . . .
B1 B 0.45774(12) 0.1580(3) 0.29810(11) 0.0375(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 O1 1.848(2) . ?
Co1 O2 1.9093(19) . ?
Co1 N1 1.999(2) . ?
Co1 N2 2.037(2) . ?
Co1 N3 1.997(2) . ?
Co1 N4 1.9648(18) . ?
O1 C1 1.373(3) . ?
O2 C2 1.341(3) . ?
N1 C11 1.340(3) . ?
N1 C15 1.339(3) . ?
N2 C18 1.350(3) . ?
N2 C22 1.364(4) . ?
N3 C24 1.353(3) . ?
N3 C28 1.352(3) . ?
N4 C16 1.486(3) . ?
N4 C17 1.486(3) . ?
N4 C23 1.483(3) . ?
C1 C2 1.367(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.405(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.400(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.419(4) . ?
C5 C6 1.394(4) . ?
C5 C7 1.515(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.539(6) . ?
C7 C9 1.533(5) . ?
C7 C10 1.515(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11 0.9400 . ?
C11 C12 1.381(5) . ?
C11 C31 1.540(8) . ?
C12 H12 0.9400 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9400 . ?
C13 C14 1.373(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.385(3) . ?
C15 C16 1.495(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.485(3) . ?
C18 C19 1.374(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.409(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.332(7) . ?
C21 H21 0.9400 . ?
C21 C22 1.369(6) . ?
C22 H22 0.9400 . ?
C22 C30 1.454(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.510(3) . ?
C24 C25 1.377(3) . ?
C25 H25 0.9400 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.362(5) . ?
C27 H27 0.9400 . ?
C27 C28 1.395(4) . ?
C28 H28 0.9400 . ?
C28 C29 1.523(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 C33 1.399(4) . ?
C32 C37 1.394(4) . ?
C32 B1 1.642(3) . ?
C33 H33 0.9400 . ?
C33 C34 1.393(4) . ?
C34 H34 0.9400 . ?
C34 C35 1.375(6) . ?
C35 H35 0.9400 . ?
C35 C36 1.374(6) . ?
C36 H36 0.9400 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9400 . ?
C38 C39 1.399(4) . ?
C38 C43 1.393(4) . ?
C38 B1 1.644(4) . ?
C39 H39 0.9400 . ?
C39 C40 1.399(4) . ?
C40 H40 0.9400 . ?
C40 C41 1.351(8) . ?
C41 H41 0.9400 . ?
C41 C42 1.389(8) . ?
C42 H42 0.9400 . ?
C42 C43 1.407(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.394(4) . ?
C44 C49 1.388(4) . ?
C44 B1 1.645(3) . ?
C45 H45 0.9400 . ?
C45 C46 1.392(4) . ?
C46 H46 0.9400 . ?
C46 C47 1.365(5) . ?
C47 H47 0.9400 . ?
C47 C48 1.380(5) . ?
C48 H48 0.9400 . ?
C48 C49 1.399(4) . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
C50 C51 1.390(4) . ?
C50 C55 1.391(4) . ?
C51 C52 1.404(3) . ?
C51 B1 1.644(3) . ?
C52 H52 0.9400 . ?
C52 C53 1.390(4) . ?
C53 H53 0.9400 . ?
C53 C54 1.380(5) . ?
C54 H54 0.9400 . ?
C54 C55 1.383(5) . ?
C55 H55 0.9400 . ?

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 O2 87.93(8) . . ?
O1 Co1 N1 95.79(10) . . ?
O1 Co1 N2 98.81(8) . . ?
O1 Co1 N3 96.57(10) . . ?
O1 Co1 N4 175.78(8) . . ?
O2 Co1 N1 88.51(9) . . ?
O2 Co1 N2 170.65(8) . . ?
O2 Co1 N3 87.95(9) . . ?
O2 Co1 N4 87.94(8) . . ?
N1 Co1 N2 84.37(9) . . ?
N3 Co1 N1 167.01(8) . . ?
N3 Co1 N2 97.65(8) . . ?
N4 Co1 N1 84.95(8) . . ?
N4 Co1 N2 85.40(8) . . ?
N4 Co1 N3 82.43(8) . . ?
C1 O1 Co1 109.85(15) . . ?
C2 O2 Co1 107.68(16) . . ?
C11 N1 Co1 128.75(18) . . ?
C15 N1 Co1 112.13(15) . . ?
C15 N1 C11 118.9(2) . . ?
C18 N2 Co1 109.82(16) . . ?
C18 N2 C22 118.4(3) . . ?
C22 N2 Co1 128.8(2) . . ?
C24 N3 Co1 111.43(15) . . ?
C28 N3 Co1 129.67(19) . . ?
C28 N3 C24 118.7(2) . . ?
C16 N4 Co1 107.96(14) . . ?
C17 N4 Co1 108.08(13) . . ?
C17 N4 C16 112.19(18) . . ?
C23 N4 Co1 106.63(14) . . ?
C23 N4 C16 111.58(18) . . ?
C23 N4 C17 110.15(18) . . ?
O1 C1 C6 120.5(2) . . ?
C2 C1 O1 115.8(2) . . ?
C2 C1 C6 123.7(2) . . ?
O2 C2 C1 118.7(2) . . ?
O2 C2 C3 124.0(2) . . ?
C1 C2 C3 117.3(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C7 119.3(2) . . ?
C6 C5 C4 116.4(2) . . ?
C6 C5 C7 124.2(3) . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C7 C8 110.5(3) . . ?
C5 C7 C9 110.9(3) . . ?
C5 C7 C10 111.2(3) . . ?
C9 C7 C8 108.0(4) . . ?
C10 C7 C8 106.6(4) . . ?
C10 C7 C9 109.5(3) . . ?
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 . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C12 121.1(3) . . ?
N1 C11 C31 123.3(4) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C31 114.7(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.9(2) . . ?
C15 C14 H14 120.6 . . ?
N1 C15 C14 122.3(2) . . ?
N1 C15 C16 116.0(2) . . ?
C14 C15 C16 121.6(2) . . ?
N4 C16 C15 110.32(18) . . ?
N4 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.6 . . ?
N4 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 N4 110.47(17) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N2 C18 C17 114.7(2) . . ?
N2 C18 C19 122.7(3) . . ?
C19 C18 C17 122.5(3) . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.4(3) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
N2 C22 C21 120.3(4) . . ?
N2 C22 H22 119.8 . . ?
N2 C22 C30 124.2(4) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C30 115.3(4) . . ?
N4 C23 H23A 110.1 . . ?
N4 C23 H23B 110.1 . . ?
N4 C23 C24 108.14(18) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
N3 C24 C23 115.4(2) . . ?
N3 C24 C25 123.0(2) . . ?
C25 C24 C23 121.6(2) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 117.9(3) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
N3 C28 C27 120.3(3) . . ?
N3 C28 H28 119.9 . . ?
N3 C28 C29 119.7(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 119.7(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 B1 122.1(2) . . ?
C37 C32 C33 115.2(2) . . ?
C37 C32 B1 122.1(2) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(3) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 118.7 . . ?
C36 C37 C32 122.7(3) . . ?
C36 C37 H37 118.7 . . ?
C39 C38 B1 122.0(2) . . ?
C43 C38 C39 115.6(3) . . ?
C43 C38 B1 122.2(3) . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.7(4) . . ?
C40 C39 H39 118.7 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 121.8(4) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 B1 122.8(2) . . ?
C49 C44 C45 114.8(2) . . ?
C49 C44 B1 121.9(2) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.4(3) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.2(3) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 122.8(3) . . ?
C44 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C51 C50 H50 118.6 . . ?
C51 C50 C55 122.8(3) . . ?
C55 C50 H50 118.6 . . ?
C50 C51 C52 115.3(2) . . ?
C50 C51 B1 124.2(2) . . ?
C52 C51 B1 120.3(2) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.8(3) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(3) . . ?
C55 C54 H54 120.4 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C32 B1 C38 112.3(2) . . ?
C32 B1 C44 102.18(17) . . ?
C32 B1 C51 111.73(18) . . ?
C38 B1 C44 113.09(19) . . ?
C51 B1 C38 105.15(17) . . ?
C51 B1 C44 112.65(19) . . ?

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 2.9(3) . . . . ?
Co1 O1 C1 C6 -177.8(2) . . . . ?
Co1 O2 C2 C1 0.2(3) . . . . ?
Co1 O2 C2 C3 -178.5(2) . . . . ?
Co1 N1 C11 C12 -173.6(3) . . . . ?
Co1 N1 C11 C31 -4.9(7) . . . . ?
Co1 N1 C15 C14 174.1(2) . . . . ?
Co1 N1 C15 C16 -9.5(3) . . . . ?
Co1 N2 C18 C17 24.9(2) . . . . ?
Co1 N2 C18 C19 -158.2(2) . . . . ?
Co1 N2 C22 C21 157.0(3) . . . . ?
Co1 N2 C22 C30 -17.5(7) . . . . ?
Co1 N3 C24 C23 -6.0(3) . . . . ?
Co1 N3 C24 C25 172.5(2) . . . . ?
Co1 N3 C28 C27 -168.8(2) . . . . ?
Co1 N3 C28 C29 17.3(4) . . . . ?
Co1 N4 C16 C15 -31.4(2) . . . . ?
Co1 N4 C17 C18 31.7(2) . . . . ?
Co1 N4 C23 C24 40.0(2) . . . . ?
O1 C1 C2 O2 -2.1(4) . . . . ?
O1 C1 C2 C3 176.7(2) . . . . ?
O1 C1 C6 C5 -178.6(2) . . . . ?
O2 Co1 O1 C1 -2.19(19) . . . . ?
O2 C2 C3 C4 -178.6(3) . . . . ?
N1 Co1 O1 C1 -90.48(19) . . . . ?
N1 C11 C12 C13 -0.3(7) . . . . ?
N1 C15 C16 N4 27.7(3) . . . . ?
N2 Co1 O1 C1 -175.66(18) . . . . ?
N2 C18 C19 C20 -2.7(4) . . . . ?
N3 Co1 O1 C1 85.51(19) . . . . ?
N3 C24 C25 C26 -1.3(4) . . . . ?
N4 C17 C18 N2 -38.6(3) . . . . ?
N4 C17 C18 C19 144.4(2) . . . . ?
N4 C23 C24 N3 -22.7(3) . . . . ?
N4 C23 C24 C25 158.8(2) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C7 178.7(3) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C7 C8 179.4(4) . . . . ?
C4 C5 C7 C9 59.7(4) . . . . ?
C4 C5 C7 C10 -62.4(4) . . . . ?
C6 C1 C2 O2 178.6(2) . . . . ?
C6 C1 C2 C3 -2.6(4) . . . . ?
C6 C5 C7 C8 -0.9(5) . . . . ?
C6 C5 C7 C9 -120.5(3) . . . . ?
C6 C5 C7 C10 117.4(4) . . . . ?
C7 C5 C6 C1 -178.6(3) . . . . ?
C11 N1 C15 C14 -1.0(4) . . . . ?
C11 N1 C15 C16 175.4(3) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 N1 1.1(5) . . . . ?
C13 C14 C15 C16 -175.2(3) . . . . ?
C14 C15 C16 N4 -155.9(2) . . . . ?
C15 N1 C11 C12 0.6(5) . . . . ?
C15 N1 C11 C31 169.3(6) . . . . ?
C16 N4 C17 C18 -87.2(2) . . . . ?
C16 N4 C23 C24 157.7(2) . . . . ?
C17 N4 C16 C15 87.5(2) . . . . ?
C17 N4 C23 C24 -77.0(2) . . . . ?
C17 C18 C19 C20 174.0(3) . . . . ?
C18 N2 C22 C21 -1.1(5) . . . . ?
C18 N2 C22 C30 -175.6(5) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C19 C20 C21 C22 3.9(6) . . . . ?
C20 C21 C22 N2 -2.8(6) . . . . ?
C20 C21 C22 C30 172.2(5) . . . . ?
C22 N2 C18 C17 -173.1(3) . . . . ?
C22 N2 C18 C19 3.8(4) . . . . ?
C23 N4 C16 C15 -148.3(2) . . . . ?
C23 N4 C17 C18 147.82(19) . . . . ?
C23 C24 C25 C26 177.1(3) . . . . ?
C24 N3 C28 C27 5.4(4) . . . . ?
C24 N3 C28 C29 -168.4(3) . . . . ?
C24 C25 C26 C27 2.6(4) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 N3 -4.2(4) . . . . ?
C26 C27 C28 C29 169.7(3) . . . . ?
C28 N3 C24 C23 178.8(2) . . . . ?
C28 N3 C24 C25 -2.7(4) . . . . ?
C31 C11 C12 C13 -169.8(6) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C32 C37 C36 0.9(4) . . . . ?
C33 C32 B1 C38 151.6(2) . . . . ?
C33 C32 B1 C44 -86.9(2) . . . . ?
C33 C32 B1 C51 33.8(3) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C35 C36 C37 C32 0.4(5) . . . . ?
C37 C32 C33 C34 -1.8(4) . . . . ?
C37 C32 B1 C38 -38.5(3) . . . . ?
C37 C32 B1 C44 83.0(3) . . . . ?
C37 C32 B1 C51 -156.4(2) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C38 C43 C42 1.6(4) . . . . ?
C39 C38 B1 C32 -31.8(3) . . . . ?
C39 C38 B1 C44 -146.8(2) . . . . ?
C39 C38 B1 C51 89.9(3) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C41 C42 C43 C38 -0.9(5) . . . . ?
C43 C38 C39 C40 -1.2(4) . . . . ?
C43 C38 B1 C32 152.3(2) . . . . ?
C43 C38 B1 C44 37.4(3) . . . . ?
C43 C38 B1 C51 -86.0(3) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C44 C49 C48 -1.3(4) . . . . ?
C45 C44 B1 C32 -95.5(3) . . . . ?
C45 C44 B1 C38 25.4(3) . . . . ?
C45 C44 B1 C51 144.4(2) . . . . ?
C45 C46 C47 C48 -1.4(6) . . . . ?
C46 C47 C48 C49 1.5(6) . . . . ?
C47 C48 C49 C44 -0.1(5) . . . . ?
C49 C44 C45 C46 1.4(4) . . . . ?
C49 C44 B1 C32 76.0(3) . . . . ?
C49 C44 B1 C38 -163.1(2) . . . . ?
C49 C44 B1 C51 -44.0(3) . . . . ?
C50 C51 C52 C53 0.6(4) . . . . ?
C50 C51 B1 C32 -136.3(2) . . . . ?
C50 C51 B1 C38 101.7(3) . . . . ?
C50 C51 B1 C44 -21.9(3) . . . . ?
C51 C50 C55 C54 0.5(5) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C52 C51 B1 C32 48.7(3) . . . . ?
C52 C51 B1 C38 -73.4(3) . . . . ?
C52 C51 B1 C44 163.1(2) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
C53 C54 C55 C50 0.3(4) . . . . ?
C55 C50 C51 C52 -0.9(4) . . . . ?
C55 C50 C51 B1 -176.1(2) . . . . ?
B1 C32 C33 C34 168.7(2) . . . . ?
B1 C32 C37 C36 -169.6(3) . . . . ?
B1 C38 C39 C40 -177.3(3) . . . . ?
B1 C38 C43 C42 177.7(3) . . . . ?
B1 C44 C45 C46 173.5(3) . . . . ?
B1 C44 C49 C48 -173.5(3) . . . . ?
B1 C51 C52 C53 176.0(2) . . . . ?

_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_zz1130_200k_0057m
_database_code_depnum_ccdc_archive 'CCDC 2287389'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.325(4)
_cell_length_b                   9.6710(19)
_cell_length_c                   23.011(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90
_cell_volume                     4501.4(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    202.0(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane'

_exptl_crystal_size_max          0.3
_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  0.0713
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            82140
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.217
_diffrn_reflns_theta_min         1.276
_diffrn_ambient_temperature      202.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12072
_reflns_number_total             13432
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.574
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0126(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13432
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.026
_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)+(0.1046P)²+4.4914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2055
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.0001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21145(2) 0.53845(3) 0.48986(2) 0.03141(11) Uani 1 1 d . . . . .
O1 O 0.20475(12) 0.5455(2) 0.56942(8) 0.0503(5) Uani 1 1 d . . . . .
O2 O 0.17202(9) 0.71696(18) 0.48404(7) 0.0396(3) Uani 1 1 d . . . . .
N1 N 0.12254(9) 0.4562(2) 0.46932(8) 0.0330(4) Uani 1 1 d . . . . .
N2 N 0.24382(10) 0.3414(2) 0.48479(8) 0.0374(4) Uani 1 1 d . . . . .
N3 N 0.29892(9) 0.6314(2) 0.49236(8) 0.0340(4) Uani 1 1 d . . . . .
N4 N 0.21708(8) 0.54570(17) 0.40558(7) 0.0280(3) Uani 1 1 d . . . . .
C1 C 0.17847(11) 0.6699(2) 0.58347(9) 0.0353(4) Uani 1 1 d . . . . .
C2 C 0.16048(11) 0.7579(2) 0.53793(10) 0.0365(4) Uani 1 1 d . . . . .
C3 C 0.13040(13) 0.8830(3) 0.55055(11) 0.0425(5) Uani 1 1 d . . . . .
H3 H 0.115567 0.944649 0.519885 0.051 Uiso 1 1 calc R U . . .
C4 C 0.12222(13) 0.9171(3) 0.60865(12) 0.0437(5) Uani 1 1 d . . . . .
H4 H 0.102410 1.003060 0.616723 0.052 Uiso 1 1 calc R U . . .
C5 C 0.14251(11) 0.8276(3) 0.65554(11) 0.0386(5) Uani 1 1 d . . . . .
C6 C 0.17041(12) 0.7023(3) 0.64163(10) 0.0406(5) Uani 1 1 d . . . . .
H6 H 0.184091 0.638283 0.671723 0.049 Uiso 1 1 calc R U . . .
C7 C 0.13328(14) 0.8725(3) 0.71753(11) 0.0478(6) Uani 1 1 d . . . . .
C8 C 0.1576(3) 0.7590(5) 0.76171(14) 0.0836(14) Uani 1 1 d . . . . .
H8A H 0.132316 0.674003 0.752954 0.125 Uiso 1 1 calc R U . . .
H8B H 0.151272 0.789914 0.801345 0.125 Uiso 1 1 calc R U . . .
H8C H 0.204634 0.741109 0.758883 0.125 Uiso 1 1 calc R U . . .
C9 C 0.06010(15) 0.9000(4) 0.72423(14) 0.0569(7) Uani 1 1 d . . . . .
H9A H 0.043744 0.973244 0.697115 0.085 Uiso 1 1 calc R U . . .
H9B H 0.055212 0.929156 0.764375 0.085 Uiso 1 1 calc R U . . .
H9C H 0.034576 0.815332 0.715484 0.085 Uiso 1 1 calc R U . . .
C10 C 0.1738(2) 1.0016(5) 0.73403(19) 0.0803(13) Uani 1 1 d . . . . .
H10A H 0.220682 0.982317 0.731275 0.120 Uiso 1 1 calc R U . . .
H10B H 0.167245 1.028532 0.774125 0.120 Uiso 1 1 calc R U . . .
H10C H 0.159381 1.077034 0.707314 0.120 Uiso 1 1 calc R U . . .
C11 C 0.08293(13) 0.3928(4) 0.50406(11) 0.0527(7) Uani 1 1 d . . . . .
H11 H 0.094756 0.391310 0.545034 0.063 Uiso 0.470(3) 1 calc R U P A 2
C12 C 0.02494(15) 0.3293(5) 0.48131(14) 0.0693(10) Uani 1 1 d . . . . .
H12 H -0.002416 0.284246 0.506649 0.083 Uiso 1 1 calc R U . . .
C13 C 0.00686(14) 0.3313(4) 0.42206(13) 0.0591(8) Uani 1 1 d . . . . .
H13 H -0.032751 0.287828 0.406058 0.071 Uiso 1 1 calc R U . . .
C14 C 0.04749(12) 0.3977(3) 0.38658(10) 0.0436(5) Uani 1 1 d . . . . .
H14 H 0.036423 0.400947 0.345524 0.052 Uiso 1 1 calc R U . . .
C15 C 0.10481(10) 0.4599(2) 0.41169(9) 0.0317(4) Uani 1 1 d . . . . .
C16 C 0.14862(11) 0.5418(3) 0.37616(10) 0.0371(5) Uani 1 1 d . . . . .
H16A H 0.148928 0.499441 0.337020 0.045 Uiso 1 1 calc R U . . .
H16B H 0.131338 0.637187 0.371051 0.045 Uiso 1 1 calc R U . . .
C17 C 0.25721(11) 0.4259(2) 0.38926(9) 0.0352(4) Uani 1 1 d . . . . .
H17A H 0.243566 0.399036 0.348331 0.042 Uiso 1 1 calc R U . . .
H17B H 0.304481 0.452254 0.392136 0.042 Uiso 1 1 calc R U . . .
C18 C 0.24825(10) 0.3068(2) 0.42845(10) 0.0336(4) Uani 1 1 d . . . . .
C19 C 0.24753(15) 0.1716(3) 0.40946(16) 0.0563(7) Uani 1 1 d . . . . .
H19 H 0.248719 0.150023 0.369305 0.068 Uiso 1 1 calc R U . . .
C20 C 0.24498(16) 0.0671(3) 0.4514(2) 0.0717(11) Uani 1 1 d . . . . .
H20 H 0.243505 -0.027346 0.439956 0.086 Uiso 1 1 calc R U . . .
C21 C 0.24464(18) 0.1019(4) 0.5076(2) 0.0705(10) Uani 1 1 d . . . . .
H21 H 0.245732 0.031015 0.536242 0.085 Uiso 1 1 calc R U . . .
C22 C 0.24275(18) 0.2378(4) 0.52482(15) 0.0632(8) Uani 1 1 d . . . . .
H22 H 0.240696 0.259555 0.564861 0.076 Uiso 0.367(3) 1 calc R U P B 2
C23 C 0.25110(12) 0.6767(2) 0.39377(10) 0.0385(5) Uani 1 1 d . . . . .
H23A H 0.219488 0.754776 0.392727 0.046 Uiso 1 1 calc R U . . .
H23B H 0.269398 0.671625 0.355506 0.046 Uiso 1 1 calc R U . . .
C24 C 0.30597(11) 0.6986(2) 0.44172(10) 0.0344(4) Uani 1 1 d . . . . .
C25 C 0.35901(12) 0.7839(2) 0.43445(12) 0.0432(5) Uani 1 1 d . . . . .
H25 H 0.363219 0.828022 0.398115 0.052 Uiso 1 1 calc R U . . .
C26 C 0.40607(13) 0.8034(3) 0.48170(14) 0.0482(6) Uani 1 1 d . . . . .
H26 H 0.442127 0.864637 0.478674 0.058 Uiso 1 1 calc R U . . .
C27 C 0.40001(13) 0.7336(3) 0.53276(12) 0.0464(6) Uani 1 1 d . . . . .
H27 H 0.432016 0.746350 0.565260 0.056 Uiso 1 1 calc R U . . .
C28 C 0.34692(13) 0.6437(3) 0.53711(10) 0.0437(5) Uani 1 1 d . . . . .
H28 H 0.344501 0.591023 0.571679 0.052 Uiso 0.162(3) 1 calc R U P C 2
C29 C 0.34699(19) 0.5482(4) 0.58991(15) 0.0548(9) Uani 0.838(3) 1 d . . P C 1
H29A H 0.311104 0.574732 0.613161 0.082 Uiso 0.838(3) 1 calc R U P C 1
H29B H 0.389415 0.556088 0.613882 0.082 Uiso 0.838(3) 1 calc R U P C 1
H29C H 0.340510 0.452485 0.576601 0.082 Uiso 0.838(3) 1 calc R U P C 1
C30 C 0.2311(4) 0.2555(6) 0.5862(2) 0.0695(16) Uani 0.633(3) 1 d . . P B 1
H30A H 0.218666 0.166521 0.602346 0.104 Uiso 0.633(3) 1 calc R U P B 1
H30B H 0.195307 0.322356 0.589120 0.104 Uiso 0.633(3) 1 calc R U P B 1
H30C H 0.271514 0.289619 0.608346 0.104 Uiso 0.633(3) 1 calc R U P B 1
C31 C 0.1034(4) 0.3610(11) 0.5686(3) 0.089(3) Uani 0.530(3) 1 d . . P A 1
H31A H 0.147371 0.399787 0.579818 0.133 Uiso 0.530(3) 1 calc R U P A 1
H31B H 0.104571 0.260670 0.574469 0.133 Uiso 0.530(3) 1 calc R U P A 1
H31C H 0.071403 0.402312 0.592650 0.133 Uiso 0.530(3) 1 calc R U P A 1
C32 C 0.44048(10) 0.2466(2) 0.35553(10) 0.0342(4) Uani 1 1 d . . . . .
C33 C 0.41847(12) 0.1827(3) 0.40444(10) 0.0416(5) Uani 1 1 d . . . . .
H33 H 0.405835 0.088110 0.401799 0.050 Uiso 1 1 calc R U . . .
C34 C 0.41428(13) 0.2523(4) 0.45715(12) 0.0549(7) Uani 1 1 d . . . . .
H34 H 0.399917 0.204590 0.489707 0.066 Uiso 1 1 calc R U . . .
C35 C 0.43098(14) 0.3903(4) 0.46197(14) 0.0616(9) Uani 1 1 d . . . . .
H35 H 0.428348 0.438142 0.497729 0.074 Uiso 1 1 calc R U . . .
C36 C 0.45147(15) 0.4577(3) 0.41436(16) 0.0578(8) Uani 1 1 d . . . . .
H36 H 0.462459 0.553102 0.417035 0.069 Uiso 1 1 calc R U . . .
C37 C 0.45622(12) 0.3872(3) 0.36234(12) 0.0445(5) Uani 1 1 d . . . . .
H37 H 0.470686 0.436105 0.330130 0.053 Uiso 1 1 calc R U . . .
C38 C 0.44713(12) 0.2494(2) 0.23770(10) 0.0387(5) Uani 1 1 d . . . . .
C39 C 0.39821(14) 0.3515(3) 0.22920(13) 0.0502(6) Uani 1 1 d . . . . .
H39 H 0.371918 0.370960 0.260154 0.060 Uiso 1 1 calc R U . . .
C40 C 0.3864(2) 0.4260(4) 0.17723(16) 0.0707(11) Uani 1 1 d . . . . .
H40 H 0.352650 0.494186 0.173519 0.085 Uiso 1 1 calc R U . . .
C41 C 0.4232(3) 0.4013(5) 0.13168(16) 0.0873(16) Uani 1 1 d . . . . .
H41 H 0.415729 0.452714 0.096481 0.105 Uiso 1 1 calc R U . . .
C42 C 0.4715(2) 0.3000(5) 0.13777(13) 0.0798(13) Uani 1 1 d . . . . .
H42 H 0.497087 0.281182 0.106267 0.096 Uiso 1 1 calc R U . . .
C43 C 0.48313(16) 0.2248(3) 0.18979(11) 0.0540(7) Uani 1 1 d . . . . .
H43 H 0.516294 0.155229 0.192680 0.065 Uiso 1 1 calc R U . . .
C44 C 0.53584(11) 0.1162(2) 0.31572(9) 0.0341(4) Uani 1 1 d . . . . .
C45 C 0.58855(12) 0.1929(3) 0.29828(12) 0.0438(5) Uani 1 1 d . . . . .
H45 H 0.579069 0.267434 0.271892 0.053 Uiso 1 1 calc R U . . .
C46 C 0.65444(13) 0.1658(3) 0.31755(14) 0.0519(6) Uani 1 1 d . . . . .
H46 H 0.688583 0.220894 0.304135 0.062 Uiso 1 1 calc R U . . .
C47 C 0.66988(14) 0.0594(3) 0.35598(14) 0.0531(7) Uani 1 1 d . . . . .
H47 H 0.714678 0.039423 0.368980 0.064 Uiso 1 1 calc R U . . .
C48 C 0.61943(14) -0.0181(3) 0.37546(13) 0.0502(6) Uani 1 1 d . . . . .
H48 H 0.629445 -0.091122 0.402511 0.060 Uiso 1 1 calc R U . . .
C49 C 0.55367(12) 0.0103(3) 0.35554(11) 0.0415(5) Uani 1 1 d . . . . .
H49 H 0.519775 -0.044389 0.369588 0.050 Uiso 1 1 calc R U . . .
C50 C 0.43186(13) -0.1082(3) 0.27244(10) 0.0409(5) Uani 1 1 d . . . . .
H50 H 0.477993 -0.122517 0.271536 0.049 Uiso 1 1 calc R U . . .
C51 C 0.40977(11) 0.0229(2) 0.28656(9) 0.0324(4) Uani 1 1 d . . . . .
C52 C 0.34102(12) 0.0367(3) 0.28661(10) 0.0390(5) Uani 1 1 d . . . . .
H52 H 0.323412 0.124170 0.295674 0.047 Uiso 1 1 calc R U . . .
C53 C 0.29766(13) -0.0731(3) 0.27390(11) 0.0476(6) Uani 1 1 d . . . . .
H53 H 0.251427 -0.059541 0.274434 0.057 Uiso 1 1 calc R U . . .
C54 C 0.32172(16) -0.2015(3) 0.26051(11) 0.0513(7) Uani 1 1 d . . . . .
H54 H 0.292378 -0.276875 0.252015 0.062 Uiso 1 1 calc R U . . .
C55 C 0.38925(16) -0.2188(3) 0.25964(12) 0.0507(6) Uani 1 1 d . . . . .
H55 H 0.406482 -0.306513 0.250288 0.061 Uiso 1 1 calc R U . . .
B1 B 0.45820(11) 0.1584(2) 0.29817(10) 0.0315(4) 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 O1 1.8504(18) . ?
Co1 O2 1.9026(17) . ?
Co1 N1 1.9885(19) . ?
Co1 N2 2.023(2) . ?
Co1 N3 1.9878(19) . ?
Co1 N4 1.9551(17) . ?
O1 C1 1.367(3) . ?
O2 C2 1.344(3) . ?
N1 C11 1.338(3) . ?
N1 C15 1.340(3) . ?
N2 C18 1.350(3) . ?
N2 C22 1.363(3) . ?
N3 C24 1.354(3) . ?
N3 C28 1.353(3) . ?
N4 C16 1.487(3) . ?
N4 C17 1.486(3) . ?
N4 C23 1.481(3) . ?
C1 C2 1.372(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(4) . ?
C5 C6 1.389(3) . ?
C5 C7 1.520(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.544(5) . ?
C7 C9 1.534(4) . ?
C7 C10 1.523(5) . ?
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 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C31 1.533(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 C16 1.494(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.485(3) . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.337(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(6) . ?
C22 H22 0.9500 . ?
C22 C30 1.466(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(3) . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.526(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 C33 1.395(3) . ?
C32 C37 1.402(3) . ?
C32 B1 1.641(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(4) . ?
C38 C43 1.402(4) . ?
C38 B1 1.643(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.401(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(3) . ?
C44 C49 1.398(3) . ?
C44 B1 1.642(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.394(3) . ?
C50 C55 1.390(3) . ?
C51 C52 1.404(3) . ?
C51 B1 1.645(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(5) . ?
C55 H55 0.9500 . ?

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 O2 87.97(8) . . ?
O1 Co1 N1 95.56(10) . . ?
O1 Co1 N2 98.50(8) . . ?
O1 Co1 N3 96.13(10) . . ?
O1 Co1 N4 175.73(8) . . ?
O2 Co1 N1 88.81(8) . . ?
O2 Co1 N2 171.04(8) . . ?
O2 Co1 N3 87.78(8) . . ?
O2 Co1 N4 87.87(7) . . ?
N1 Co1 N2 84.42(8) . . ?
N3 Co1 N1 167.70(8) . . ?
N3 Co1 N2 97.62(8) . . ?
N4 Co1 N1 85.33(8) . . ?
N4 Co1 N2 85.74(7) . . ?
N4 Co1 N3 82.74(8) . . ?
C1 O1 Co1 109.57(14) . . ?
C2 O2 Co1 108.23(14) . . ?
C11 N1 Co1 128.86(17) . . ?
C11 N1 C15 119.0(2) . . ?
C15 N1 Co1 112.01(14) . . ?
C18 N2 Co1 109.95(14) . . ?
C18 N2 C22 118.3(2) . . ?
C22 N2 Co1 128.8(2) . . ?
C24 N3 Co1 111.21(14) . . ?
C28 N3 Co1 129.66(17) . . ?
C28 N3 C24 118.9(2) . . ?
C16 N4 Co1 107.92(13) . . ?
C17 N4 Co1 108.02(13) . . ?
C17 N4 C16 112.17(17) . . ?
C23 N4 Co1 106.63(13) . . ?
C23 N4 C16 111.78(17) . . ?
C23 N4 C17 110.06(17) . . ?
O1 C1 C2 116.51(19) . . ?
O1 C1 C6 120.5(2) . . ?
C2 C1 C6 122.9(2) . . ?
O2 C2 C1 117.7(2) . . ?
O2 C2 C3 124.4(2) . . ?
C1 C2 C3 117.9(2) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.1(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C7 119.2(2) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C7 123.8(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C5 C7 C8 110.7(2) . . ?
C5 C7 C9 110.7(2) . . ?
C5 C7 C10 110.8(3) . . ?
C9 C7 C8 108.0(3) . . ?
C10 C7 C8 106.8(3) . . ?
C10 C7 C9 109.8(3) . . ?
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 . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C12 121.1(2) . . ?
N1 C11 C31 123.2(3) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C31 114.7(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(2) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.3(2) . . ?
N1 C15 C16 116.01(18) . . ?
C14 C15 C16 121.58(19) . . ?
N4 C16 C15 110.22(17) . . ?
N4 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N4 C17 H17A 109.6 . . ?
N4 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 N4 110.38(16) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N2 C18 C17 114.52(19) . . ?
N2 C18 C19 122.7(2) . . ?
C19 C18 C17 122.8(2) . . ?
C18 C19 H19 121.1 . . ?
C18 C19 C20 117.8(3) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
N2 C22 C21 120.3(3) . . ?
N2 C22 H22 119.8 . . ?
N2 C22 C30 125.5(4) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C30 113.7(4) . . ?
N4 C23 H23A 110.1 . . ?
N4 C23 H23B 110.1 . . ?
N4 C23 C24 108.16(17) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
N3 C24 C23 115.46(18) . . ?
N3 C24 C25 122.7(2) . . ?
C25 C24 C23 121.8(2) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
N3 C28 C27 120.3(2) . . ?
N3 C28 H28 119.8 . . ?
N3 C28 C29 119.8(2) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 119.5(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 115.3(2) . . ?
C33 C32 B1 122.1(2) . . ?
C37 C32 B1 121.9(2) . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.5(3) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.1(2) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 118.7 . . ?
C36 C37 C32 122.5(3) . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C43 115.3(3) . . ?
C39 C38 B1 122.1(2) . . ?
C43 C38 B1 122.4(2) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.9(3) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.8(4) . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C49 114.9(2) . . ?
C45 C44 B1 123.0(2) . . ?
C49 C44 B1 121.7(2) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.4(3) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.1(3) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.3(3) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 H49 118.7 . . ?
C48 C49 C44 122.5(2) . . ?
C48 C49 H49 118.7 . . ?
C51 C50 H50 118.6 . . ?
C55 C50 H50 118.6 . . ?
C55 C50 C51 122.8(3) . . ?
C50 C51 C52 115.4(2) . . ?
C50 C51 B1 124.1(2) . . ?
C52 C51 B1 120.3(2) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 C51 122.5(2) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(2) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C32 B1 C38 112.35(19) . . ?
C32 B1 C44 102.28(16) . . ?
C32 B1 C51 111.69(17) . . ?
C38 B1 C51 105.00(16) . . ?
C44 B1 C38 112.97(18) . . ?
C44 B1 C51 112.79(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 O1 C1 C2 2.6(3) . . . . ?
Co1 O1 C1 C6 -177.89(19) . . . . ?
Co1 O2 C2 C1 0.4(3) . . . . ?
Co1 O2 C2 C3 -178.5(2) . . . . ?
Co1 N1 C11 C12 -173.6(3) . . . . ?
Co1 N1 C11 C31 -5.4(7) . . . . ?
Co1 N1 C15 C14 174.2(2) . . . . ?
Co1 N1 C15 C16 -9.0(2) . . . . ?
Co1 N2 C18 C17 24.7(2) . . . . ?
Co1 N2 C18 C19 -158.1(2) . . . . ?
Co1 N2 C22 C21 157.0(3) . . . . ?
Co1 N2 C22 C30 -14.6(6) . . . . ?
Co1 N3 C24 C23 -6.1(2) . . . . ?
Co1 N3 C24 C25 172.67(19) . . . . ?
Co1 N3 C28 C27 -168.87(18) . . . . ?
Co1 N3 C28 C29 17.6(4) . . . . ?
Co1 N4 C16 C15 -31.1(2) . . . . ?
Co1 N4 C17 C18 31.4(2) . . . . ?
Co1 N4 C23 C24 39.7(2) . . . . ?
O1 C1 C2 O2 -2.1(3) . . . . ?
O1 C1 C2 C3 176.9(2) . . . . ?
O1 C1 C6 C5 -178.8(2) . . . . ?
O2 Co1 O1 C1 -1.90(18) . . . . ?
O2 C2 C3 C4 -178.4(2) . . . . ?
N1 Co1 O1 C1 -90.51(18) . . . . ?
N1 C11 C12 C13 -0.4(6) . . . . ?
N1 C15 C16 N4 27.2(3) . . . . ?
N2 Co1 O1 C1 -175.67(17) . . . . ?
N2 C18 C19 C20 -2.9(4) . . . . ?
N3 Co1 O1 C1 85.65(18) . . . . ?
N3 C24 C25 C26 -1.5(4) . . . . ?
N4 C17 C18 N2 -38.2(3) . . . . ?
N4 C17 C18 C19 144.6(2) . . . . ?
N4 C23 C24 N3 -22.4(3) . . . . ?
N4 C23 C24 C25 158.8(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 C5 C7 178.9(2) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C7 C8 179.1(3) . . . . ?
C4 C5 C7 C9 59.4(3) . . . . ?
C4 C5 C7 C10 -62.7(4) . . . . ?
C6 C1 C2 O2 178.5(2) . . . . ?
C6 C1 C2 C3 -2.6(4) . . . . ?
C6 C5 C7 C8 -1.2(4) . . . . ?
C6 C5 C7 C9 -121.0(3) . . . . ?
C6 C5 C7 C10 117.0(3) . . . . ?
C7 C5 C6 C1 -178.6(2) . . . . ?
C11 N1 C15 C14 -1.4(4) . . . . ?
C11 N1 C15 C16 175.4(2) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 N1 0.8(4) . . . . ?
C13 C14 C15 C16 -175.8(3) . . . . ?
C14 C15 C16 N4 -156.1(2) . . . . ?
C15 N1 C11 C12 1.2(5) . . . . ?
C15 N1 C11 C31 169.4(6) . . . . ?
C16 N4 C17 C18 -87.4(2) . . . . ?
C16 N4 C23 C24 157.44(19) . . . . ?
C17 N4 C16 C15 87.7(2) . . . . ?
C17 N4 C23 C24 -77.2(2) . . . . ?
C17 C18 C19 C20 174.1(2) . . . . ?
C18 N2 C22 C21 -1.5(5) . . . . ?
C18 N2 C22 C30 -173.1(4) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C19 C20 C21 C22 3.9(5) . . . . ?
C20 C21 C22 N2 -2.6(6) . . . . ?
C20 C21 C22 C30 170.0(4) . . . . ?
C22 N2 C18 C17 -173.0(2) . . . . ?
C22 N2 C18 C19 4.2(4) . . . . ?
C23 N4 C16 C15 -148.09(19) . . . . ?
C23 N4 C17 C18 147.48(18) . . . . ?
C23 C24 C25 C26 177.2(2) . . . . ?
C24 N3 C28 C27 5.4(4) . . . . ?
C24 N3 C28 C29 -168.2(3) . . . . ?
C24 C25 C26 C27 2.8(4) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 N3 -4.1(4) . . . . ?
C26 C27 C28 C29 169.4(3) . . . . ?
C28 N3 C24 C23 178.7(2) . . . . ?
C28 N3 C24 C25 -2.6(3) . . . . ?
C31 C11 C12 C13 -169.6(6) . . . . ?
C32 C33 C34 C35 1.3(4) . . . . ?
C33 C32 C37 C36 1.1(3) . . . . ?
C33 C32 B1 C38 151.7(2) . . . . ?
C33 C32 B1 C44 -86.9(2) . . . . ?
C33 C32 B1 C51 34.0(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C35 C36 C37 C32 0.3(4) . . . . ?
C37 C32 C33 C34 -1.9(3) . . . . ?
C37 C32 B1 C38 -38.5(3) . . . . ?
C37 C32 B1 C44 82.9(2) . . . . ?
C37 C32 B1 C51 -156.2(2) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C39 C38 C43 C42 1.4(4) . . . . ?
C39 C38 B1 C32 -31.9(3) . . . . ?
C39 C38 B1 C44 -147.0(2) . . . . ?
C39 C38 B1 C51 89.7(2) . . . . ?
C39 C40 C41 C42 0.9(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C38 -0.6(5) . . . . ?
C43 C38 C39 C40 -1.1(4) . . . . ?
C43 C38 B1 C32 152.1(2) . . . . ?
C43 C38 B1 C44 37.0(3) . . . . ?
C43 C38 B1 C51 -86.4(2) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C44 C49 C48 -1.2(4) . . . . ?
C45 C44 B1 C32 -95.2(2) . . . . ?
C45 C44 B1 C38 25.8(3) . . . . ?
C45 C44 B1 C51 144.6(2) . . . . ?
C45 C46 C47 C48 -0.8(5) . . . . ?
C46 C47 C48 C49 1.0(5) . . . . ?
C47 C48 C49 C44 0.1(4) . . . . ?
C49 C44 C45 C46 1.3(4) . . . . ?
C49 C44 B1 C32 76.4(2) . . . . ?
C49 C44 B1 C38 -162.6(2) . . . . ?
C49 C44 B1 C51 -43.7(3) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
C50 C51 B1 C32 -136.0(2) . . . . ?
C50 C51 B1 C38 101.9(2) . . . . ?
C50 C51 B1 C44 -21.5(3) . . . . ?
C51 C50 C55 C54 0.1(4) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C52 C51 B1 C32 48.3(3) . . . . ?
C52 C51 B1 C38 -73.7(2) . . . . ?
C52 C51 B1 C44 162.90(19) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C50 0.4(4) . . . . ?
C55 C50 C51 C52 -0.5(4) . . . . ?
C55 C50 C51 B1 -176.3(2) . . . . ?
B1 C32 C33 C34 168.5(2) . . . . ?
B1 C32 C37 C36 -169.3(2) . . . . ?
B1 C38 C39 C40 -177.4(2) . . . . ?
B1 C38 C43 C42 177.7(2) . . . . ?
B1 C44 C45 C46 173.5(2) . . . . ?
B1 C44 C49 C48 -173.5(2) . . . . ?
B1 C51 C52 C53 176.4(2) . . . . ?

_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_zz1130_350k_0062m
_database_code_depnum_ccdc_archive 'CCDC 2287391'
loop_
_audit_author_name
_audit_author_address
'Robert William Gable'
;University of Melbourne
Australia
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email





fathima@student.unimelb.edu.au
moyaannhay@gmail.com
jjanetzki@student.unimelb.edu.au
robertwg@unimelb.edu.au
lars.goerigk@unimelb.edu.au
c.boskovic@unimelb.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N4 O2, C24 H20 B'
_chemical_formula_sum            'C54 H54 B Co N4 O2'
_chemical_formula_weight         860.75
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   20.625(4)
_cell_length_b                   9.765(2)
_cell_length_c                   23.419(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.51(3)
_cell_angle_gamma                90
_cell_volume                     4694.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    352.0(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane/hexane '
_exptl_crystal_size_max          0.3
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            85992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.229
_diffrn_reflns_theta_min         1.257
_diffrn_ambient_temperature      352.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10201
_reflns_number_total             13891
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13891
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.051
_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)+(0.1289P)²+0.9039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2327
_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
 1*[Sof(H28)+Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)]+1*[Sof(H22)+Sof(C30)+
 Sof(H30A)+Sof(H30B)+Sof(H30C)]+1*[Sof(H11)+Sof(C31)+Sof(H31A)+Sof(H31B)+
 Sof(H31C)]=2 with esd of 0.00001
 Sof(H28)=1-FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H22)=1-FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Sof(H11)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 0.21338(2) 0.54322(3) 0.49605(2) 0.05851(13) Uani 1 1 d . . . . .
O1 O 0.20342(13) 0.5611(2) 0.57878(9) 0.0894(6) Uani 1 1 d . . . . .
O2 O 0.16991(10) 0.7385(2) 0.49567(9) 0.0875(5) Uani 1 1 d . . . . .
N1 N 0.12019(9) 0.4557(2) 0.46826(9) 0.0653(5) Uani 1 1 d . . . . .
N2 N 0.24613(10) 0.3364(2) 0.48624(8) 0.0650(4) Uani 1 1 d . . . . .
N3 N 0.30334(10) 0.6438(2) 0.49060(8) 0.0648(4) Uani 1 1 d . . . . .
N4 N 0.21880(9) 0.54670(16) 0.40720(7) 0.0533(4) Uani 1 1 d . . . . .
C1 C 0.17768(11) 0.6811(2) 0.59147(10) 0.0657(5) Uani 1 1 d . . . . .
C2 C 0.15945(12) 0.7712(3) 0.54641(12) 0.0740(6) Uani 1 1 d . . . . .
C3 C 0.12902(15) 0.8964(3) 0.56148(15) 0.0872(8) Uani 1 1 d . . . . .
H3 H 0.114392 0.958111 0.532872 0.105 Uiso 1 1 calc R U . . .
C4 C 0.12127(15) 0.9259(3) 0.61754(15) 0.0836(7) Uani 1 1 d . . . . .
H4 H 0.101716 1.008215 0.626140 0.100 Uiso 1 1 calc R U . . .
C5 C 0.14238(12) 0.8338(3) 0.66371(12) 0.0733(6) Uani 1 1 d . . . . .
C6 C 0.16939(15) 0.7141(3) 0.64960(13) 0.0816(7) Uani 1 1 d . . . . .
H6 H 0.182853 0.651851 0.678388 0.098 Uiso 1 1 calc R U . . .
C7 C 0.13268(17) 0.8803(4) 0.72369(14) 0.0950(9) Uani 1 1 d . . . . .
C8 C 0.1590(4) 0.7720(7) 0.76756(18) 0.181(3) Uani 1 1 d . . . . .
H8A H 0.132695 0.690905 0.762960 0.271 Uiso 1 1 calc R U . . .
H8B H 0.157531 0.807373 0.805661 0.271 Uiso 1 1 calc R U . . .
H8C H 0.203168 0.750076 0.761460 0.271 Uiso 1 1 calc R U . . .
C9 C 0.0617(2) 0.9057(5) 0.7307(2) 0.1225(13) Uani 1 1 d . . . . .
H9A H 0.045601 0.977353 0.705120 0.184 Uiso 1 1 calc R U . . .
H9B H 0.057162 0.932611 0.769581 0.184 Uiso 1 1 calc R U . . .
H9C H 0.037320 0.823437 0.722011 0.184 Uiso 1 1 calc R U . . .
C10 C 0.1718(3) 1.0058(7) 0.7395(3) 0.165(2) Uani 1 1 d . . . . .
H10A H 0.217017 0.987734 0.735854 0.247 Uiso 1 1 calc R U . . .
H10B H 0.166447 1.030618 0.778441 0.247 Uiso 1 1 calc R U . . .
H10C H 0.157241 1.079591 0.714426 0.247 Uiso 1 1 calc R U . . .
C11 C 0.07953(16) 0.3894(5) 0.49992(13) 0.1014(11) Uani 1 1 d . . . . .
H11 H 0.087535 0.390279 0.539686 0.122 Uiso 0.492(3) 1 calc R U P A 2
C12 C 0.02663(19) 0.3206(6) 0.47509(17) 0.1290(17) Uani 1 1 d . . . . .
H12 H -0.001132 0.275678 0.497918 0.155 Uiso 1 1 calc R U . . .
C13 C 0.01442(19) 0.3176(5) 0.41719(18) 0.1244(15) Uani 1 1 d . . . . .
H13 H -0.021319 0.270056 0.399938 0.149 Uiso 1 1 calc R U . . .
C14 C 0.05542(15) 0.3854(4) 0.38474(13) 0.0929(9) Uani 1 1 d . . . . .
H14 H 0.048108 0.384710 0.344935 0.111 Uiso 1 1 calc R U . . .
C15 C 0.10773(11) 0.4549(2) 0.41153(10) 0.0635(5) Uani 1 1 d . . . . .
C16 C 0.15208(12) 0.5399(3) 0.37806(10) 0.0706(6) Uani 1 1 d . . . . .
H16A H 0.153569 0.500403 0.340195 0.085 Uiso 1 1 calc R U . . .
H16B H 0.134588 0.631825 0.373359 0.085 Uiso 1 1 calc R U . . .
C17 C 0.25817(12) 0.4277(2) 0.39240(9) 0.0631(5) Uani 1 1 d . . . . .
H17A H 0.303831 0.453182 0.395894 0.076 Uiso 1 1 calc R U . . .
H17B H 0.245975 0.402055 0.352808 0.076 Uiso 1 1 calc R U . . .
C18 C 0.24904(10) 0.3078(2) 0.43016(10) 0.0610(5) Uani 1 1 d . . . . .
C19 C 0.24630(15) 0.1758(3) 0.41020(17) 0.0910(9) Uani 1 1 d . . . . .
H19 H 0.245768 0.157711 0.371168 0.109 Uiso 1 1 calc R U . . .
C20 C 0.2443(2) 0.0695(3) 0.4495(2) 0.1109(13) Uani 1 1 d . . . . .
H20 H 0.242979 -0.021020 0.437022 0.133 Uiso 1 1 calc R U . . .
C21 C 0.24433(19) 0.0982(4) 0.5049(2) 0.1089(12) Uani 1 1 d . . . . .
H21 H 0.244128 0.027026 0.531222 0.131 Uiso 1 1 calc R U . . .
C22 C 0.24465(17) 0.2316(3) 0.52404(15) 0.0910(8) Uani 1 1 d . . . . .
H22 H 0.243855 0.249734 0.562950 0.109 Uiso 0.292(3) 1 calc R U P B 2
C23 C 0.25128(13) 0.6762(3) 0.39469(11) 0.0693(6) Uani 1 1 d . . . . .
H23A H 0.220403 0.751161 0.394633 0.083 Uiso 1 1 calc R U . . .
H23B H 0.266972 0.671379 0.357000 0.083 Uiso 1 1 calc R U . . .
C24 C 0.30766(11) 0.7021(2) 0.43934(10) 0.0635(5) Uani 1 1 d . . . . .
C25 C 0.35927(14) 0.7836(3) 0.42806(14) 0.0813(7) Uani 1 1 d . . . . .
H25 H 0.361594 0.821010 0.391780 0.098 Uiso 1 1 calc R U . . .
C26 C 0.40775(15) 0.8089(3) 0.47194(18) 0.0945(9) Uani 1 1 d . . . . .
H26 H 0.442236 0.866782 0.465924 0.113 Uiso 1 1 calc R U . . .
C27 C 0.40459(14) 0.7489(3) 0.52341(15) 0.0896(8) Uani 1 1 d . . . . .
H27 H 0.437177 0.764844 0.552931 0.108 Uiso 1 1 calc R U . . .
C28 C 0.35280(14) 0.6632(3) 0.53252(11) 0.0797(7) Uani 1 1 d . . . . .
H28 H 0.351969 0.618746 0.567563 0.096 Uiso 0.216(3) 1 calc R U P C 2
C29 C 0.3529(2) 0.5790(6) 0.58687(17) 0.1036(14) Uani 0.784(3) 1 d . . P C 1
H29A H 0.321715 0.616122 0.610540 0.155 Uiso 0.784(3) 1 calc R U P C 1
H29B H 0.395525 0.581708 0.607372 0.155 Uiso 0.784(3) 1 calc R U P C 1
H29C H 0.341669 0.485979 0.577152 0.155 Uiso 0.784(3) 1 calc R U P C 1
C30 C 0.2392(4) 0.2604(6) 0.5849(2) 0.136(3) Uani 0.708(3) 1 d . . P B 1
H30A H 0.218308 0.184826 0.601878 0.203 Uiso 0.708(3) 1 calc R U P B 1
H30B H 0.213933 0.341979 0.588378 0.203 Uiso 0.708(3) 1 calc R U P B 1
H30C H 0.281953 0.273260 0.604350 0.203 Uiso 0.708(3) 1 calc R U P B 1
C31 C 0.0964(6) 0.3684(18) 0.5639(4) 0.192(7) Uani 0.508(3) 1 d . . P A 1
H31A H 0.141187 0.392648 0.574018 0.287 Uiso 0.508(3) 1 calc R U P A 1
H31B H 0.089902 0.274039 0.573406 0.287 Uiso 0.508(3) 1 calc R U P A 1
H31C H 0.068937 0.425135 0.584820 0.287 Uiso 0.508(3) 1 calc R U P A 1
C32 C 0.44138(10) 0.2483(2) 0.35337(10) 0.0620(5) Uani 1 1 d . . . . .
C33 C 0.41732(12) 0.1874(3) 0.40104(11) 0.0731(6) Uani 1 1 d . . . . .
H33 H 0.403708 0.096635 0.398554 0.088 Uiso 1 1 calc R U . . .
C34 C 0.41306(14) 0.2581(4) 0.45202(13) 0.0938(10) Uani 1 1 d . . . . .
H34 H 0.397350 0.214011 0.483100 0.113 Uiso 1 1 calc R U . . .
C35 C 0.43197(16) 0.3928(5) 0.45669(17) 0.1069(13) Uani 1 1 d . . . . .
H35 H 0.429294 0.440211 0.490833 0.128 Uiso 1 1 calc R U . . .
C36 C 0.45424(17) 0.4551(4) 0.4117(2) 0.1047(13) Uani 1 1 d . . . . .
H36 H 0.466629 0.546609 0.414598 0.126 Uiso 1 1 calc R U . . .
C37 C 0.45918(14) 0.3848(3) 0.36042(14) 0.0810(7) Uani 1 1 d . . . . .
H37 H 0.474942 0.430968 0.329902 0.097 Uiso 1 1 calc R U . . .
C38 C 0.44729(12) 0.2489(3) 0.23761(10) 0.0682(5) Uani 1 1 d . . . . .
C39 C 0.40203(15) 0.3542(3) 0.22894(15) 0.0881(8) Uani 1 1 d . . . . .
H39 H 0.377951 0.377420 0.259118 0.106 Uiso 1 1 calc R U . . .
C40 C 0.3906(2) 0.4268(4) 0.1781(2) 0.1179(15) Uani 1 1 d . . . . .
H40 H 0.359300 0.495668 0.174923 0.141 Uiso 1 1 calc R U . . .
C41 C 0.4243(3) 0.3981(6) 0.1335(2) 0.138(2) Uani 1 1 d . . . . .
H41 H 0.417722 0.448445 0.099749 0.166 Uiso 1 1 calc R U . . .
C42 C 0.4697(3) 0.2915(6) 0.13855(15) 0.1261(17) Uani 1 1 d . . . . .
H42 H 0.492674 0.269191 0.107569 0.151 Uiso 1 1 calc R U . . .
C43 C 0.48073(17) 0.2180(4) 0.18978(12) 0.0916(9) Uani 1 1 d . . . . .
H43 H 0.510916 0.146948 0.192223 0.110 Uiso 1 1 calc R U . . .
C44 C 0.53336(11) 0.1121(2) 0.31402(10) 0.0646(5) Uani 1 1 d . . . . .
C45 C 0.58625(13) 0.1794(3) 0.29473(16) 0.0864(8) Uani 1 1 d . . . . .
H45 H 0.578191 0.249184 0.267960 0.104 Uiso 1 1 calc R U . . .
C46 C 0.65084(15) 0.1484(4) 0.3132(2) 0.1055(11) Uani 1 1 d . . . . .
H46 H 0.684482 0.195924 0.298279 0.127 Uiso 1 1 calc R U . . .
C47 C 0.66435(17) 0.0504(4) 0.3523(2) 0.1048(12) Uani 1 1 d . . . . .
H47 H 0.707421 0.028855 0.364314 0.126 Uiso 1 1 calc R U . . .
C48 C 0.61481(18) -0.0182(4) 0.37465(16) 0.0990(10) Uani 1 1 d . . . . .
H48 H 0.624215 -0.084649 0.402683 0.119 Uiso 1 1 calc R U . . .
C49 C 0.54952(15) 0.0115(4) 0.35526(13) 0.0826(7) Uani 1 1 d . . . . .
H49 H 0.516352 -0.037107 0.370348 0.099 Uiso 1 1 calc R U . . .
C50 C 0.42738(15) -0.1037(3) 0.27349(12) 0.0790(7) Uani 1 1 d . . . . .
H50 H 0.471668 -0.121118 0.273098 0.095 Uiso 1 1 calc R U . . .
C51 C 0.40760(12) 0.0281(2) 0.28597(9) 0.0605(5) Uani 1 1 d . . . . .
C52 C 0.34048(13) 0.0460(3) 0.28514(11) 0.0728(6) Uani 1 1 d . . . . .
H52 H 0.324685 0.132272 0.293366 0.087 Uiso 1 1 calc R U . . .
C53 C 0.29615(15) -0.0593(4) 0.27257(12) 0.0888(9) Uani 1 1 d . . . . .
H53 H 0.251704 -0.042524 0.271969 0.107 Uiso 1 1 calc R U . . .
C54 C 0.31783(19) -0.1872(4) 0.26114(12) 0.0978(11) Uani 1 1 d . . . . .
H54 H 0.288311 -0.258218 0.253104 0.117 Uiso 1 1 calc R U . . .
C55 C 0.3835(2) -0.2107(3) 0.26153(15) 0.0984(10) Uani 1 1 d . . . . .
H55 H 0.398682 -0.297876 0.253833 0.118 Uiso 1 1 calc R U . . .
B1 B 0.45719(11) 0.1590(3) 0.29692(10) 0.0580(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 O1 1.976(2) . ?
Co1 O2 2.107(2) . ?
Co1 N1 2.146(2) . ?
Co1 N2 2.148(2) . ?
Co1 N3 2.114(2) . ?
Co1 N4 2.0946(17) . ?
O1 C1 1.332(3) . ?
O2 C2 1.269(3) . ?
N1 C11 1.339(3) . ?
N1 C15 1.329(3) . ?
N2 C18 1.350(3) . ?
N2 C22 1.356(3) . ?
N3 C24 1.339(3) . ?
N3 C28 1.360(3) . ?
N4 C16 1.478(3) . ?
N4 C17 1.478(3) . ?
N4 C23 1.474(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.425(4) . ?
C2 C3 1.434(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.441(4) . ?
C5 C6 1.350(4) . ?
C5 C7 1.508(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.536(6) . ?
C7 C9 1.509(5) . ?
C7 C10 1.495(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C11 C31 1.520(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.355(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(4) . ?
C15 C16 1.509(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.490(3) . ?
C18 C19 1.370(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.328(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C30 1.468(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.509(3) . ?
C24 C25 1.375(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.347(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.515(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.397(4) . ?
C32 C37 1.388(4) . ?
C32 B1 1.642(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.335(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.391(4) . ?
C38 C43 1.404(4) . ?
C38 B1 1.640(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.339(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.397(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.398(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(4) . ?
C44 C49 1.395(4) . ?
C44 B1 1.648(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.394(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.335(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.410(5) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.389(4) . ?
C50 C55 1.393(4) . ?
C51 C52 1.394(4) . ?
C51 B1 1.642(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.362(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.374(6) . ?
C55 H55 0.9300 . ?

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 O2 80.77(8) . . ?
O1 Co1 N1 99.10(10) . . ?
O1 Co1 N2 104.56(8) . . ?
O1 Co1 N3 101.10(10) . . ?
O1 Co1 N4 173.32(7) . . ?
O2 Co1 N1 89.47(9) . . ?
O2 Co1 N2 171.21(8) . . ?
O2 Co1 N3 87.40(8) . . ?
N1 Co1 N2 82.83(8) . . ?
N3 Co1 N1 158.78(8) . . ?
N3 Co1 N2 98.25(8) . . ?
N4 Co1 O2 92.55(7) . . ?
N4 Co1 N1 80.62(8) . . ?
N4 Co1 N2 82.06(7) . . ?
N4 Co1 N3 78.56(7) . . ?
C1 O1 Co1 112.21(16) . . ?
C2 O2 Co1 109.54(17) . . ?
C11 N1 Co1 127.95(19) . . ?
C15 N1 Co1 112.77(15) . . ?
C15 N1 C11 118.7(2) . . ?
C18 N2 Co1 110.05(15) . . ?
C18 N2 C22 119.0(2) . . ?
C22 N2 Co1 127.8(2) . . ?
C24 N3 Co1 112.71(15) . . ?
C24 N3 C28 118.6(2) . . ?
C28 N3 Co1 128.55(19) . . ?
C16 N4 Co1 108.78(14) . . ?
C16 N4 C17 111.37(18) . . ?
C17 N4 Co1 107.64(12) . . ?
C23 N4 Co1 106.26(13) . . ?
C23 N4 C16 111.58(17) . . ?
C23 N4 C17 110.97(19) . . ?
O1 C1 C2 118.0(2) . . ?
O1 C1 C6 119.9(2) . . ?
C2 C1 C6 122.1(2) . . ?
O2 C2 C1 119.4(3) . . ?
O2 C2 C3 124.3(3) . . ?
C1 C2 C3 116.3(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(3) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C7 117.0(3) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C7 125.7(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C5 C7 C8 110.2(3) . . ?
C5 C7 C9 111.6(3) . . ?
C9 C7 C8 108.9(4) . . ?
C10 C7 C5 111.2(3) . . ?
C10 C7 C8 104.5(5) . . ?
C10 C7 C9 110.2(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 . . ?
N1 C11 H11 119.3 . . ?
N1 C11 C12 121.4(3) . . ?
N1 C11 C31 121.0(4) . . ?
C12 C11 H11 119.3 . . ?
C12 C11 C31 116.9(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 121.8(2) . . ?
N1 C15 C16 116.6(2) . . ?
C14 C15 C16 121.5(2) . . ?
N4 C16 C15 111.65(18) . . ?
N4 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
N4 C17 C18 112.04(17) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N2 C18 C17 115.74(18) . . ?
N2 C18 C19 121.5(3) . . ?
C19 C18 C17 122.7(2) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(3) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
N2 C22 C21 120.1(3) . . ?
N2 C22 H22 120.0 . . ?
N2 C22 C30 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C30 120.0(4) . . ?
N4 C23 H23A 109.7 . . ?
N4 C23 H23B 109.7 . . ?
N4 C23 C24 109.94(18) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N3 C24 C23 115.9(2) . . ?
N3 C24 C25 122.5(2) . . ?
C25 C24 C23 121.6(2) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(3) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
N3 C28 C27 120.5(3) . . ?
N3 C28 H28 119.7 . . ?
N3 C28 C29 118.2(3) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 121.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 B1 122.1(2) . . ?
C37 C32 C33 115.0(2) . . ?
C37 C32 B1 122.3(2) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 120.9(3) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 122.3(3) . . ?
C32 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C43 114.7(3) . . ?
C39 C38 B1 123.2(2) . . ?
C43 C38 B1 122.0(3) . . ?
C38 C39 H39 118.0 . . ?
C40 C39 C38 124.1(4) . . ?
C40 C39 H39 118.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.5(4) . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C49 114.6(2) . . ?
C45 C44 B1 123.4(2) . . ?
C49 C44 B1 121.5(2) . . ?
C44 C45 H45 118.1 . . ?
C44 C45 C46 123.7(3) . . ?
C46 C45 H45 118.1 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 121.7(3) . . ?
C44 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 H50 118.7 . . ?
C51 C50 C55 122.6(3) . . ?
C55 C50 H50 118.7 . . ?
C50 C51 C52 115.1(2) . . ?
C50 C51 B1 124.2(2) . . ?
C52 C51 B1 120.5(2) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.9(3) . . ?
C53 C52 H52 118.6 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C32 B1 C44 102.12(17) . . ?
C38 B1 C32 112.30(19) . . ?
C38 B1 C44 113.13(19) . . ?
C38 B1 C51 105.05(17) . . ?
C51 B1 C32 111.73(18) . . ?
C51 B1 C44 112.75(19) . . ?

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 2.6(3) . . . . ?
Co1 O1 C1 C6 -177.5(2) . . . . ?
Co1 O2 C2 C1 0.9(3) . . . . ?
Co1 O2 C2 C3 -178.6(2) . . . . ?
Co1 N1 C11 C12 -169.6(4) . . . . ?
Co1 N1 C11 C31 0.4(10) . . . . ?
Co1 N1 C15 C14 170.1(2) . . . . ?
Co1 N1 C15 C16 -12.7(3) . . . . ?
Co1 N2 C18 C17 25.3(2) . . . . ?
Co1 N2 C18 C19 -157.2(2) . . . . ?
Co1 N2 C22 C21 156.0(3) . . . . ?
Co1 N2 C22 C30 -20.2(6) . . . . ?
Co1 N3 C24 C23 -4.6(3) . . . . ?
Co1 N3 C24 C25 173.8(2) . . . . ?
Co1 N3 C28 C27 -170.7(2) . . . . ?
Co1 N3 C28 C29 14.9(4) . . . . ?
Co1 N4 C16 C15 -33.2(2) . . . . ?
Co1 N4 C17 C18 33.4(2) . . . . ?
Co1 N4 C23 C24 42.0(2) . . . . ?
O1 C1 C2 O2 -2.4(4) . . . . ?
O1 C1 C2 C3 177.0(3) . . . . ?
O1 C1 C6 C5 -178.8(3) . . . . ?
O2 C2 C3 C4 -178.0(3) . . . . ?
N1 C11 C12 C13 0.4(8) . . . . ?
N1 C15 C16 N4 31.4(3) . . . . ?
N2 C18 C19 C20 -3.8(4) . . . . ?
N3 C24 C25 C26 -1.6(4) . . . . ?
N4 C17 C18 N2 -40.9(3) . . . . ?
N4 C17 C18 C19 141.6(2) . . . . ?
N4 C23 C24 N3 -25.6(3) . . . . ?
N4 C23 C24 C25 156.0(2) . . . . ?
C1 C2 C3 C4 2.6(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C7 178.4(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C7 C8 -178.8(4) . . . . ?
C4 C5 C7 C9 60.0(4) . . . . ?
C4 C5 C7 C10 -63.4(5) . . . . ?
C6 C1 C2 O2 177.7(3) . . . . ?
C6 C1 C2 C3 -2.8(4) . . . . ?
C6 C5 C7 C8 0.8(6) . . . . ?
C6 C5 C7 C9 -120.4(4) . . . . ?
C6 C5 C7 C10 116.2(5) . . . . ?
C7 C5 C6 C1 -178.6(3) . . . . ?
C11 N1 C15 C14 -1.6(4) . . . . ?
C11 N1 C15 C16 175.5(3) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C14 C15 N1 1.3(5) . . . . ?
C13 C14 C15 C16 -175.7(4) . . . . ?
C14 C15 C16 N4 -151.4(3) . . . . ?
C15 N1 C11 C12 0.8(6) . . . . ?
C15 N1 C11 C31 170.7(9) . . . . ?
C16 N4 C17 C18 -85.8(2) . . . . ?
C16 N4 C23 C24 160.5(2) . . . . ?
C17 N4 C16 C15 85.3(2) . . . . ?
C17 N4 C23 C24 -74.7(2) . . . . ?
C17 C18 C19 C20 173.6(3) . . . . ?
C18 N2 C22 C21 -1.8(4) . . . . ?
C18 N2 C22 C30 -177.9(4) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C20 C21 C22 N2 -1.2(6) . . . . ?
C20 C21 C22 C30 175.0(5) . . . . ?
C22 N2 C18 C17 -173.3(2) . . . . ?
C22 N2 C18 C19 4.3(4) . . . . ?
C23 N4 C16 C15 -150.1(2) . . . . ?
C23 N4 C17 C18 149.24(18) . . . . ?
C23 C24 C25 C26 176.7(3) . . . . ?
C24 N3 C28 C27 4.1(4) . . . . ?
C24 N3 C28 C29 -170.3(3) . . . . ?
C24 C25 C26 C27 2.8(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C26 C27 C28 N3 -3.0(5) . . . . ?
C26 C27 C28 C29 171.2(4) . . . . ?
C28 N3 C24 C23 179.8(2) . . . . ?
C28 N3 C24 C25 -1.8(4) . . . . ?
C31 C11 C12 C13 -169.9(9) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C32 C37 C36 0.9(4) . . . . ?
C33 C32 B1 C38 149.9(2) . . . . ?
C33 C32 B1 C44 -88.6(2) . . . . ?
C33 C32 B1 C51 32.2(3) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C32 0.1(5) . . . . ?
C37 C32 C33 C34 -1.4(4) . . . . ?
C37 C32 B1 C38 -39.1(3) . . . . ?
C37 C32 B1 C44 82.4(3) . . . . ?
C37 C32 B1 C51 -156.9(2) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C38 C43 C42 1.7(4) . . . . ?
C39 C38 B1 C32 -30.8(3) . . . . ?
C39 C38 B1 C44 -145.8(2) . . . . ?
C39 C38 B1 C51 90.8(3) . . . . ?
C39 C40 C41 C42 2.0(6) . . . . ?
C40 C41 C42 C43 -1.5(6) . . . . ?
C41 C42 C43 C38 -0.4(6) . . . . ?
C43 C38 C39 C40 -1.3(4) . . . . ?
C43 C38 B1 C32 154.2(2) . . . . ?
C43 C38 B1 C44 39.2(3) . . . . ?
C43 C38 B1 C51 -84.1(3) . . . . ?
C44 C45 C46 C47 -1.1(6) . . . . ?
C45 C44 C49 C48 -0.6(4) . . . . ?
C45 C44 B1 C32 -98.3(3) . . . . ?
C45 C44 B1 C38 22.6(3) . . . . ?
C45 C44 B1 C51 141.6(3) . . . . ?
C45 C46 C47 C48 -0.8(6) . . . . ?
C46 C47 C48 C49 1.8(6) . . . . ?
C47 C48 C49 C44 -1.2(5) . . . . ?
C49 C44 C45 C46 1.7(5) . . . . ?
C49 C44 B1 C32 73.2(3) . . . . ?
C49 C44 B1 C38 -165.9(2) . . . . ?
C49 C44 B1 C51 -46.8(3) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C50 C51 B1 C32 -134.4(2) . . . . ?
C50 C51 B1 C38 103.5(3) . . . . ?
C50 C51 B1 C44 -20.1(3) . . . . ?
C51 C50 C55 C54 0.8(5) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C52 C51 B1 C32 49.8(3) . . . . ?
C52 C51 B1 C38 -72.3(3) . . . . ?
C52 C51 B1 C44 164.1(2) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
C53 C54 C55 C50 -0.1(5) . . . . ?
C55 C50 C51 C52 -0.6(4) . . . . ?
C55 C50 C51 B1 -176.6(3) . . . . ?
B1 C32 C33 C34 170.2(2) . . . . ?
B1 C32 C37 C36 -170.6(3) . . . . ?
B1 C38 C39 C40 -176.6(3) . . . . ?
B1 C38 C43 C42 177.0(3) . . . . ?
B1 C44 C45 C46 173.8(3) . . . . ?
B1 C44 C49 C48 -172.8(3) . . . . ?
B1 C51 C52 C53 175.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230_zz1130_350k_0062m   
;
PROBLEM:   Hirshfeld Test Diff for  O1-C1 8.1 su, C1-C6 8.0 su
RESPONSE:  These atoms are correctly assigned. Slight disorder due to thermal
           motion.
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