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

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

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc272y6h
_database_code_depnum_ccdc_archive 'CCDC 2058406'
loop_
_audit_author_name
_audit_author_address
'Subash Chandra Sahoo'
;Assistant Professor
India
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_audit_creation_date             2020-05-12
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C12 H28 Co N5 O, C12 H27 Co N5 O, 4(C24 H20 B), C2 H3 N'
_chemical_formula_sum            'C122 H138 B4 Co2 N11 O2'
_chemical_compound_source        synthesized
_chemical_formula_weight         1951.53
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'I a'
_symmetry_int_tables_number      9
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_diffrn_ambient_temperature      140(2)
_chemical_oxdiff_formula         'B P C N H O Co'
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           9
_space_group_name_H-M_alt        'I 1 a 1'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   17.5811(3)
_cell_length_b                   32.4018(4)
_cell_length_c                   18.2337(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.6880(10)
_cell_angle_gamma                90
_cell_volume                     10386.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43856
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.1290
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4148
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71166
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.349
_diffrn_reflns_theta_min         3.136
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00   1.00   0.50   15.00    --   -9.79 108.00  -3.00   90
  2  ω      1.00  48.00   0.50   15.00    --   10.07-108.00-100.00   94
  3  ω    -22.00  61.00   0.50   15.00    --   -9.79  19.00-120.00  166
  4  ω    -18.00  61.00   0.50   15.00    --   -9.79  19.00 150.00  158
  5  ω     31.00  58.00   0.50   15.00    --   10.07-125.00   0.00   54
  6  ω    -17.00  43.00   0.50   15.00    --   10.07 -99.00  90.00  120
  7  ω      0.00  50.00   0.50   15.00    --   10.07  38.00   0.00  100
  8  ω    -38.00  -7.00   0.50   15.00    --   10.07 130.00-103.55   62
  9  ω     44.00  73.00   0.50   15.00    --   10.07  57.00 -90.00   58
 10  ω     -3.00  22.00   0.50   15.00    --   10.07  57.00 -90.00   50
 11  ω     -2.00  24.00   0.50   15.00    --   10.07 -38.00 -30.00   52
 12  ω      9.00  58.00   0.50   15.00    --   10.07-125.00-150.00   98
 13  ω    -40.00  -5.00   0.50   15.00    --   10.07 128.00  13.35   70
 14  ω    -43.00 -17.00   0.50   15.00    --   10.07 -38.00  60.00   52
 15  ω     -6.00  19.00   0.50   15.00    --   10.07 -38.00  60.00   50
 16  ω    -54.00   9.00   0.50   15.00    --   10.07 -77.00   0.00  126
 17  ω     16.00  55.00   0.50   15.00    --   10.07-125.00-180.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0321159000
_diffrn_orient_matrix_UB_12      0.0131835000
_diffrn_orient_matrix_UB_13      -0.0021437000
_diffrn_orient_matrix_UB_21      0.0241244000
_diffrn_orient_matrix_UB_22      -0.0167356000
_diffrn_orient_matrix_UB_23      0.0096299000
_diffrn_orient_matrix_UB_31      0.0038473000
_diffrn_orient_matrix_UB_32      -0.0050362000
_diffrn_orient_matrix_UB_33      -0.0376258000
_diffrn_oxdiff_ac3_digest_frames 
;
01d30188e7c01b3abf480210e2a9b60aab00025289b
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0100c4f53fc822f05cfb08d9e299eb4c7d0eb9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.758
_reflns_number_gt                16609
_reflns_number_total             20067
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         20067
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.098
_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)+(0.1553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O2B(0.5) O2A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C7(H7A,H7B), C1(H1A,H1B), C3(H3A,H3B), C8(H8A,H8B),
 C6(H6A,H6B), C4(H4A,H4B), C14(H14A,H14B), C19(H19A,H19B), C13(H13A,H13B),
 C17(H17A,H17B), C16(H16A,H16B), C20(H20A,H20B), C15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C66(H66), C32(H32), C35(H35), C104(H104), C92(H92), C36(H36),
 C46(H46), C116(H116), C44(H44), C38(H38), C54(H54), C62(H62), C48(H48),
 C60(H60), C42(H42), C86(H86), C84(H84), C63(H63), C98(H98), C90(H90), C28(H28),
  C83(H83), C68(H68), C65(H65), C39(H39), C89(H89), C50(H50), C30(H30),
 C78(H78), C53(H53), C69(H69), C47(H47), C117(H117), C88(H88), C106(H106),
 C27(H27), C75(H75), C72(H72), C34(H34), C87(H87), C105(H105), C108(H108),
 C70(H70), C64(H64), C40(H40), C58(H58), C41(H41), C96(H96), C102(H102),
 C77(H77), C26(H26), C82(H82), C33(H33), C74(H74), C52(H52), C118(H118),
 C29(H29), C120(H120), C107(H107), C95(H95), C71(H71), C56(H56), C51(H51),
 C93(H93), C59(H59), C80(H80), C119(H119), C57(H57), C76(H76), C110(H110),
 C101(H101), C99(H99), C100(H100), C114(H114), C81(H81), C94(H94), C113(H113),
 C111(H111), C112(H112), C18(H18)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C10(H10A,H10B,
 H10C), C121(H12D,H12E,H12F), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C)
;
_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 0.64016(4) 0.36198(2) 0.33015(4) 0.0217(2) Uani 1 1 d . . . . .
Co2 Co 0.04969(6) 0.36744(3) 0.93776(6) 0.0447(3) Uani 1 1 d . . . . .
N3 N 0.6475(3) 0.30164(16) 0.3462(3) 0.0270(12) Uani 1 1 d . . . . .
N1 N 0.6090(3) 0.41907(16) 0.3530(3) 0.0273(12) Uani 1 1 d . . . . .
N2 N 0.7211(4) 0.36861(17) 0.4063(3) 0.0315(13) Uani 1 1 d . . . . .
N4 N 0.5357(3) 0.35201(17) 0.2917(3) 0.0282(12) Uani 1 1 d . . . . .
C31 C 0.9387(4) 0.53680(18) 0.1400(3) 0.0223(12) Uani 1 1 d . . . . .
N5 N 0.6945(4) 0.36921(18) 0.2499(3) 0.0357(14) Uani 1 1 d . . . . .
C45 C 0.8924(4) 0.4814(2) 0.3892(4) 0.0366(16) Uani 1 1 d . . . . .
H45 H 0.875553 0.491079 0.434184 0.044 Uiso 1 1 calc R . . . .
C66 C 0.6782(4) 0.2423(2) 0.0998(3) 0.0273(13) Uani 1 1 d . . . . .
H66 H 0.672901 0.219133 0.129416 0.033 Uiso 1 1 calc R . . . .
C49 C 0.8773(4) 0.2098(2) 0.0544(4) 0.0261(13) Uani 1 1 d . . . . .
C43 C 0.8931(4) 0.48873(19) 0.2550(3) 0.0243(13) Uani 1 1 d . . . . .
C32 C 1.0151(4) 0.52502(19) 0.1469(3) 0.0255(13) Uani 1 1 d . . . . .
H32 H 1.027380 0.503811 0.179239 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5677(4) 0.2912(2) 0.3661(4) 0.0332(15) Uani 1 1 d . . . . .
H5A H 0.555404 0.303324 0.413139 0.040 Uiso 1 1 calc R . . . .
H5B H 0.561794 0.261504 0.369788 0.040 Uiso 1 1 calc R . . . .
O1 O 0.6835(4) 0.3565(2) 0.1921(4) 0.0653(19) Uani 1 1 d . . . . .
C103 C 0.4046(4) 0.29131(19) 0.7653(4) 0.0291(14) Uani 1 1 d . . . . .
C35 C 0.9829(4) 0.5886(2) 0.0520(4) 0.0292(14) Uani 1 1 d . . . . .
H35 H 0.971332 0.610407 0.020577 0.035 Uiso 1 1 calc R . . . .
C115 C 0.2777(4) 0.24687(19) 0.7939(3) 0.0256(13) Uani 1 1 d . . . . .
C104 C 0.4740(4) 0.2904(2) 0.7277(4) 0.0328(15) Uani 1 1 d . . . . .
H104 H 0.474981 0.278284 0.681450 0.039 Uiso 1 1 calc R . . . .
C92 C 0.4541(4) 0.4260(2) 0.5528(4) 0.0334(15) Uani 1 1 d . . . . .
H92 H 0.426796 0.450100 0.543572 0.040 Uiso 1 1 calc R . . . .
C36 C 0.9253(4) 0.56966(19) 0.0906(3) 0.0256(13) Uani 1 1 d . . . . .
H36 H 0.875690 0.578964 0.083785 0.031 Uiso 1 1 calc R . . . .
C46 C 0.9397(4) 0.4469(2) 0.3865(4) 0.0354(16) Uani 1 1 d . . . . .
H46 H 0.954230 0.433216 0.429249 0.043 Uiso 1 1 calc R . . . .
C116 C 0.2009(4) 0.2362(2) 0.7860(4) 0.0335(15) Uani 1 1 d . . . . .
H116 H 0.173935 0.246441 0.745768 0.040 Uiso 1 1 calc R . . . .
C44 C 0.8703(4) 0.5014(2) 0.3254(4) 0.0294(14) Uani 1 1 d . . . . .
H44 H 0.838865 0.524338 0.329150 0.035 Uiso 1 1 calc R . . . .
C97 C 0.3412(4) 0.2424(2) 0.6625(3) 0.0289(14) Uani 1 1 d . . . . .
C38 C 0.8126(4) 0.5836(2) 0.2306(4) 0.0344(16) Uani 1 1 d . . . . .
H38 H 0.861936 0.593937 0.228568 0.041 Uiso 1 1 calc R . . . .
C37 C 0.7979(4) 0.54434(19) 0.2015(3) 0.0247(12) Uani 1 1 d . . . . .
C79 C 0.4729(4) 0.5003(2) 0.6557(4) 0.0304(14) Uani 1 1 d . . . . .
C54 C 0.8880(4) 0.2260(2) -0.0161(4) 0.0314(14) Uani 1 1 d . . . . .
H54 H 0.862196 0.250030 -0.029080 0.038 Uiso 1 1 calc R . . . .
C62 C 0.7544(4) 0.29156(19) 0.0399(4) 0.0273(13) Uani 1 1 d . . . . .
H62 H 0.801691 0.302580 0.028738 0.033 Uiso 1 1 calc R . . . .
N7 N 0.1257(5) 0.3273(3) 0.9745(4) 0.062(2) Uani 1 1 d . . . . .
C48 C 0.9414(4) 0.4540(2) 0.2554(4) 0.0284(13) Uani 1 1 d . . . . .
H48 H 0.958829 0.444116 0.210709 0.034 Uiso 1 1 calc R . . . .
C60 C 0.8622(4) 0.3082(2) 0.1795(4) 0.0302(14) Uani 1 1 d . . . . .
H60 H 0.811020 0.314889 0.174002 0.036 Uiso 1 1 calc R . . . .
C42 C 0.7222(4) 0.5321(2) 0.2042(4) 0.0296(14) Uani 1 1 d . . . . .
H42 H 0.708776 0.506987 0.183221 0.035 Uiso 1 1 calc R . . . .
C61 C 0.7515(4) 0.25622(18) 0.0855(3) 0.0252(13) Uani 1 1 d . . . . .
C86 C 0.6388(4) 0.4924(2) 0.7475(4) 0.0298(14) Uani 1 1 d . . . . .
H86 H 0.655106 0.514492 0.719114 0.036 Uiso 1 1 calc R . . . .
C84 C 0.4095(4) 0.4817(2) 0.6873(4) 0.0329(15) Uani 1 1 d . . . . .
H84 H 0.409371 0.453179 0.692814 0.039 Uiso 1 1 calc R . . . .
C63 C 0.6897(4) 0.3105(2) 0.0112(4) 0.0335(15) Uani 1 1 d . . . . .
H63 H 0.694751 0.333370 -0.019201 0.040 Uiso 1 1 calc R . . . .
C98 C 0.3358(5) 0.1995(2) 0.6667(4) 0.0360(16) Uani 1 1 d . . . . .
H98 H 0.322106 0.187899 0.711303 0.043 Uiso 1 1 calc R . . . .
C90 C 0.5659(4) 0.4317(2) 0.7640(4) 0.0342(15) Uani 1 1 d . . . . .
H90 H 0.532682 0.411577 0.746302 0.041 Uiso 1 1 calc R . . . .
C28 C 0.7773(4) 0.4243(2) 0.0085(4) 0.0328(15) Uani 1 1 d . . . . .
H28 H 0.759446 0.406372 -0.027685 0.039 Uiso 1 1 calc R . . . .
C85 C 0.5874(4) 0.4642(2) 0.7165(3) 0.0266(13) Uani 1 1 d . . . . .
C55 C 0.8877(4) 0.27026(19) 0.1520(3) 0.0252(13) Uani 1 1 d . . . . .
C83 C 0.3465(5) 0.5038(3) 0.7109(5) 0.0436(18) Uani 1 1 d . . . . .
H83 H 0.306244 0.489969 0.732612 0.052 Uiso 1 1 calc R . . . .
C68 C 0.8256(4) 0.2122(2) 0.2605(4) 0.0309(14) Uani 1 1 d . . . . .
H68 H 0.854253 0.235606 0.271434 0.037 Uiso 1 1 calc R . . . .
C65 C 0.6120(4) 0.2611(2) 0.0722(4) 0.0319(14) Uani 1 1 d . . . . .
H65 H 0.564391 0.250646 0.083774 0.038 Uiso 1 1 calc R . . . .
C67 C 0.8082(4) 0.20350(19) 0.1872(4) 0.0268(13) Uani 1 1 d . . . . .
C39 C 0.7566(4) 0.6079(2) 0.2625(4) 0.0383(17) Uani 1 1 d . . . . .
H39 H 0.769201 0.633660 0.281499 0.046 Uiso 1 1 calc R . . . .
C89 C 0.5923(4) 0.4287(2) 0.8355(4) 0.0364(16) Uani 1 1 d . . . . .
H89 H 0.575725 0.407144 0.864933 0.044 Uiso 1 1 calc R . . . .
C50 C 0.9178(4) 0.1734(2) 0.0697(4) 0.0341(16) Uani 1 1 d . . . . .
H50 H 0.912187 0.161123 0.115455 0.041 Uiso 1 1 calc R . . . .
C73 C 0.6052(4) 0.49407(19) 0.5779(3) 0.0269(13) Uani 1 1 d . . . . .
C30 C 0.8132(4) 0.43826(19) 0.1334(4) 0.0299(14) Uani 1 1 d . . . . .
H30 H 0.817702 0.428901 0.181459 0.036 Uiso 1 1 calc R . . . .
C78 C 0.5789(4) 0.5179(2) 0.5192(4) 0.0341(15) Uani 1 1 d . . . . .
H78 H 0.526824 0.522356 0.514044 0.041 Uiso 1 1 calc R . . . .
C53 C 0.9357(4) 0.2076(2) -0.0678(4) 0.0393(17) Uani 1 1 d . . . . .
H53 H 0.940612 0.219250 -0.114120 0.047 Uiso 1 1 calc R . . . .
C69 C 0.8014(4) 0.1872(2) 0.3179(4) 0.0360(16) Uani 1 1 d . . . . .
H69 H 0.813640 0.194534 0.365898 0.043 Uiso 1 1 calc R . . . .
C47 C 0.9644(4) 0.4337(2) 0.3192(4) 0.0318(14) Uani 1 1 d . . . . .
H47 H 0.996680 0.411089 0.316310 0.038 Uiso 1 1 calc R . . . .
C117 C 0.1633(4) 0.2111(2) 0.8350(4) 0.0373(16) Uani 1 1 d . . . . .
H117 H 0.111860 0.205495 0.827515 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8339(4) 0.47907(18) 0.1180(3) 0.0236(12) Uani 1 1 d . . . . .
C88 C 0.6429(4) 0.4572(2) 0.8640(4) 0.0382(16) Uani 1 1 d . . . . .
H88 H 0.660444 0.455165 0.912144 0.046 Uiso 1 1 calc R . . . .
C106 C 0.5427(4) 0.3238(2) 0.8249(4) 0.0355(16) Uani 1 1 d . . . . .
H106 H 0.587978 0.334024 0.844655 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7954(5) 0.4642(2) -0.0085(4) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.788602 0.473638 -0.056281 0.053 Uiso 1 1 calc R . . . .
C75 C 0.7330(5) 0.5056(3) 0.5313(4) 0.0439(19) Uani 1 1 d . . . . .
H75 H 0.785152 0.501175 0.535792 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6490(5) 0.4529(2) 0.3130(4) 0.0397(18) Uani 1 1 d . . . . .
H9A H 0.702986 0.450004 0.319847 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.633070 0.479160 0.331827 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.636689 0.451329 0.261628 0.060 Uiso 1 1 calc GR . . . .
C72 C 0.7671(4) 0.1666(2) 0.1750(4) 0.0291(14) Uani 1 1 d . . . . .
H72 H 0.755915 0.158632 0.127024 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7059(5) 0.4082(2) 0.4465(4) 0.0366(16) Uani 1 1 d . . . . .
H2A H 0.715272 0.404347 0.498590 0.044 Uiso 1 1 calc R . . . .
H2B H 0.739820 0.429636 0.429239 0.044 Uiso 1 1 calc R . . . .
C7 C 0.4912(4) 0.3798(2) 0.3415(4) 0.0321(15) Uani 1 1 d . . . . .
H7A H 0.493476 0.369308 0.391369 0.039 Uiso 1 1 calc R . . . .
H7B H 0.438324 0.380600 0.325838 0.039 Uiso 1 1 calc R . . . .
C91 C 0.5191(4) 0.4283(2) 0.5977(3) 0.0267(13) Uani 1 1 d . . . . .
C34 C 1.0575(4) 0.5755(2) 0.0596(4) 0.0320(15) Uani 1 1 d . . . . .
H34 H 1.096203 0.587884 0.033134 0.038 Uiso 1 1 calc R . . . .
C87 C 0.6666(4) 0.4888(2) 0.8191(4) 0.0352(15) Uani 1 1 d . . . . .
H87 H 0.701725 0.507925 0.836788 0.042 Uiso 1 1 calc R . . . .
C122 C 0.3271(5) 0.4294(3) 0.8888(5) 0.0470(19) Uani 1 1 d . . . . .
C105 C 0.5412(4) 0.3068(2) 0.7561(4) 0.0358(16) Uani 1 1 d . . . . .
H105 H 0.585248 0.306141 0.728449 0.043 Uiso 1 1 calc R . . . .
C108 C 0.4089(4) 0.3100(2) 0.8351(4) 0.0348(16) Uani 1 1 d . . . . .
H108 H 0.364893 0.311985 0.862707 0.042 Uiso 1 1 calc R . . . .
C70 C 0.7601(4) 0.1521(2) 0.3048(4) 0.0367(16) Uani 1 1 d . . . . .
H70 H 0.743989 0.135574 0.343418 0.044 Uiso 1 1 calc R . . . .
C64 C 0.6183(4) 0.2958(2) 0.0270(4) 0.0347(15) Uani 1 1 d . . . . .
H64 H 0.575113 0.308760 0.008038 0.042 Uiso 1 1 calc R . . . .
C40 C 0.6829(4) 0.5940(2) 0.2661(4) 0.0366(16) Uani 1 1 d . . . . .
H40 H 0.645355 0.609950 0.287780 0.044 Uiso 1 1 calc R . . . .
C58 C 0.9869(5) 0.3274(3) 0.2236(5) 0.0462(19) Uani 1 1 d . . . . .
H58 H 1.019172 0.345879 0.247527 0.055 Uiso 1 1 calc R . . . .
C41 C 0.6658(4) 0.5555(2) 0.2366(4) 0.0332(15) Uani 1 1 d . . . . .
H41 H 0.616329 0.545384 0.238548 0.040 Uiso 1 1 calc R . . . .
C96 C 0.5603(4) 0.3914(2) 0.6046(4) 0.0333(15) Uani 1 1 d . . . . .
H96 H 0.605971 0.391734 0.630897 0.040 Uiso 1 1 calc R . . . .
C102 C 0.3634(5) 0.2573(3) 0.5946(4) 0.0440(19) Uani 1 1 d . . . . .
H102 H 0.366960 0.285748 0.588283 0.053 Uiso 1 1 calc R . . . .
C1 C 0.6251(5) 0.4211(2) 0.4339(4) 0.0351(16) Uani 1 1 d . . . . .
H1A H 0.617422 0.448949 0.451662 0.042 Uiso 1 1 calc R . . . .
H1B H 0.591140 0.402763 0.459857 0.042 Uiso 1 1 calc R . . . .
C77 C 0.6279(5) 0.5353(2) 0.4676(4) 0.0423(18) Uani 1 1 d . . . . .
H77 H 0.607954 0.550663 0.428904 0.051 Uiso 1 1 calc R . . . .
C26 C 0.8235(5) 0.4906(2) 0.0446(4) 0.0393(18) Uani 1 1 d . . . . .
H26 H 0.836110 0.517330 0.030972 0.047 Uiso 1 1 calc R . . . .
C3 C 0.7050(4) 0.3327(2) 0.4555(4) 0.0354(16) Uani 1 1 d . . . . .
H3A H 0.657346 0.337113 0.480569 0.042 Uiso 1 1 calc R . . . .
H3B H 0.745153 0.330114 0.492173 0.042 Uiso 1 1 calc R . . . .
C82 C 0.3434(5) 0.5452(3) 0.7025(5) 0.053(2) Uani 1 1 d . . . . .
H82 H 0.300830 0.559994 0.717184 0.064 Uiso 1 1 calc R . . . .
C33 C 1.0732(4) 0.5433(2) 0.1079(4) 0.0306(14) Uani 1 1 d . . . . .
H33 H 1.122933 0.534072 0.114109 0.037 Uiso 1 1 calc R . . . .
C11 C 0.6724(4) 0.2762(2) 0.2826(4) 0.0329(15) Uani 1 1 d . . . . .
H11A H 0.639177 0.281163 0.241415 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.670434 0.247454 0.295588 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.723506 0.283443 0.270052 0.049 Uiso 1 1 calc GR . . . .
C74 C 0.6844(4) 0.4885(2) 0.5809(4) 0.0317(14) Uani 1 1 d . . . . .
H74 H 0.704859 0.472458 0.618547 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5183(5) 0.3615(2) 0.2141(4) 0.0343(16) Uani 1 1 d . . . . .
H12A H 0.529123 0.390020 0.204642 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.465449 0.356147 0.204143 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.548919 0.344463 0.183100 0.051 Uiso 1 1 calc GR . . . .
C52 C 0.9752(4) 0.1723(3) -0.0498(4) 0.0416(18) Uani 1 1 d . . . . .
H52 H 1.007781 0.160324 -0.083465 0.050 Uiso 1 1 calc R . . . .
C118 C 0.2009(4) 0.1942(2) 0.8951(4) 0.0377(16) Uani 1 1 d . . . . .
H118 H 0.175905 0.176624 0.927137 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5253(4) 0.4229(2) 0.3387(4) 0.0349(16) Uani 1 1 d . . . . .
H8A H 0.516085 0.435177 0.290870 0.042 Uiso 1 1 calc R . . . .
H8B H 0.502389 0.440394 0.375520 0.042 Uiso 1 1 calc R . . . .
C29 C 0.7859(4) 0.4110(2) 0.0798(4) 0.0320(15) Uani 1 1 d . . . . .
H29 H 0.773688 0.383980 0.092303 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5151(4) 0.3081(2) 0.3071(5) 0.0372(16) Uani 1 1 d . . . . .
H6A H 0.519836 0.291738 0.262729 0.045 Uiso 1 1 calc R . . . .
H6B H 0.462823 0.306467 0.323117 0.045 Uiso 1 1 calc R . . . .
C120 C 0.3134(4) 0.2293(2) 0.8563(4) 0.0337(15) Uani 1 1 d . . . . .
H120 H 0.364580 0.235031 0.864662 0.040 Uiso 1 1 calc R . . . .
C107 C 0.4769(5) 0.3258(3) 0.8642(5) 0.0431(18) Uani 1 1 d . . . . .
H107 H 0.477423 0.337633 0.910624 0.052 Uiso 1 1 calc R . . . .
C95 C 0.5358(6) 0.3543(2) 0.5736(4) 0.044(2) Uani 1 1 d . . . . .
H95 H 0.563952 0.330318 0.580575 0.053 Uiso 1 1 calc R . . . .
C71 C 0.7428(4) 0.1416(2) 0.2326(4) 0.0348(16) Uani 1 1 d . . . . .
H71 H 0.714834 0.117883 0.222568 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7003(4) 0.2937(2) 0.4101(4) 0.0329(15) Uani 1 1 d . . . . .
H4A H 0.750424 0.286305 0.392741 0.039 Uiso 1 1 calc R . . . .
H4B H 0.681234 0.271187 0.439647 0.039 Uiso 1 1 calc R . . . .
C56 C 0.9652(4) 0.2627(2) 0.1609(4) 0.0338(15) Uani 1 1 d . . . . .
H56 H 0.984824 0.238173 0.142691 0.041 Uiso 1 1 calc R . . . .
C51 C 0.9662(4) 0.1548(2) 0.0192(4) 0.0392(17) Uani 1 1 d . . . . .
H51 H 0.992239 0.130714 0.031597 0.047 Uiso 1 1 calc R . . . .
C109 C 0.2740(4) 0.3126(2) 0.6972(4) 0.0340(15) Uani 1 1 d . . . . .
C93 C 0.4286(5) 0.3893(3) 0.5214(4) 0.046(2) Uani 1 1 d . . . . .
H93 H 0.384189 0.389097 0.493212 0.055 Uiso 1 1 calc R . . . .
C59 C 0.9099(4) 0.3362(2) 0.2146(4) 0.0371(16) Uani 1 1 d . . . . .
H59 H 0.890399 0.360935 0.232096 0.045 Uiso 1 1 calc R . . . .
C80 C 0.4696(5) 0.5429(2) 0.6498(5) 0.0434(18) Uani 1 1 d . . . . .
H80 H 0.510986 0.557071 0.630974 0.052 Uiso 1 1 calc R . . . .
C119 C 0.2764(5) 0.2040(2) 0.9060(4) 0.0402(17) Uani 1 1 d . . . . .
H119 H 0.302689 0.193732 0.946591 0.048 Uiso 1 1 calc R . . . .
C57 C 1.0146(5) 0.2901(3) 0.1958(5) 0.0453(19) Uani 1 1 d . . . . .
H57 H 1.066014 0.283691 0.200651 0.054 Uiso 1 1 calc R . . . .
N11 N 0.2665(6) 0.4218(3) 0.9015(7) 0.085(3) Uani 1 1 d . . . . .
C76 C 0.7041(5) 0.5298(3) 0.4739(4) 0.047(2) Uani 1 1 d . . . . .
H76 H 0.736713 0.541898 0.440390 0.057 Uiso 1 1 calc R . . . .
C110 C 0.2931(5) 0.3544(3) 0.7086(5) 0.0461(19) Uani 1 1 d . . . . .
H110 H 0.333843 0.360767 0.739582 0.055 Uiso 1 1 calc R . . . .
B1 B 0.8668(4) 0.5124(2) 0.1794(4) 0.0232(14) Uani 1 1 d . . . . .
B3 B 0.5476(4) 0.4720(2) 0.6357(4) 0.0227(14) Uani 1 1 d . . . . .
C101 C 0.3804(6) 0.2320(3) 0.5357(4) 0.054(2) Uani 1 1 d . . . . .
H101 H 0.396954 0.243423 0.491903 0.065 Uiso 1 1 calc R . . . .
C10 C 0.8004(5) 0.3675(3) 0.3819(5) 0.0425(18) Uani 1 1 d . . . . .
H10A H 0.811041 0.341036 0.360724 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.833814 0.372100 0.423138 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.808218 0.388675 0.345931 0.064 Uiso 1 1 calc GR . . . .
C99 C 0.3493(5) 0.1737(3) 0.6094(4) 0.047(2) Uani 1 1 d . . . . .
H99 H 0.342810 0.145381 0.615013 0.057 Uiso 1 1 calc R . . . .
B2 B 0.8305(4) 0.2347(2) 0.1183(4) 0.0237(14) Uani 1 1 d . . . . .
C100 C 0.3729(5) 0.1896(3) 0.5421(4) 0.053(2) Uani 1 1 d . . . . .
H100 H 0.383203 0.172289 0.502797 0.064 Uiso 1 1 calc R . . . .
C121 C 0.4051(6) 0.4386(4) 0.8714(6) 0.071(3) Uani 1 1 d . . . . .
H12D H 0.406567 0.461318 0.837646 0.106 Uiso 1 1 calc GR . . . .
H12E H 0.428221 0.414847 0.849579 0.106 Uiso 1 1 calc GR . . . .
H12F H 0.432333 0.445843 0.915523 0.106 Uiso 1 1 calc GR . . . .
C114 C 0.2120(5) 0.3062(3) 0.6499(4) 0.0418(17) Uani 1 1 d . . . . .
H114 H 0.197366 0.279137 0.640183 0.050 Uiso 1 1 calc R . . . .
N9 N 0.0116(5) 0.4162(3) 0.8858(6) 0.073(3) Uani 1 1 d . . . . .
N8 N 0.0663(6) 0.4005(3) 1.0252(5) 0.072(3) Uani 1 1 d . . . . .
C81 C 0.4048(6) 0.5651(2) 0.6717(6) 0.057(2) Uani 1 1 d . . . . .
H81 H 0.403394 0.593609 0.665330 0.068 Uiso 1 1 calc R . . . .
C14 C 0.1717(5) 0.3138(4) 0.9117(5) 0.061(3) Uani 1 1 d . . . . .
H14A H 0.225117 0.316525 0.924589 0.073 Uiso 1 1 calc R . . . .
H14B H 0.161677 0.284775 0.902480 0.073 Uiso 1 1 calc R . . . .
C94 C 0.4686(5) 0.3536(2) 0.5319(4) 0.043(2) Uani 1 1 d . . . . .
H94 H 0.451147 0.329005 0.511539 0.052 Uiso 1 1 calc R . . . .
N6 N 0.0716(5) 0.3459(3) 0.8384(4) 0.060(2) Uani 1 1 d . . . . .
B4 B 0.3239(4) 0.2735(2) 0.7312(4) 0.0270(15) Uani 1 1 d . . . . .
N10 N -0.0369(6) 0.3404(4) 0.9561(6) 0.080(3) Uani 1 1 d . . . . .
C113 C 0.1709(6) 0.3379(3) 0.6164(5) 0.054(2) Uani 1 1 d . . . . .
H113 H 0.130144 0.331781 0.585364 0.064 Uiso 1 1 calc R . . . .
C19 C 0.0625(8) 0.4161(4) 0.8187(6) 0.082(4) Uani 1 1 d . . . . .
H19A H 0.046405 0.437737 0.785170 0.098 Uiso 1 1 calc R . . . .
H19B H 0.114622 0.421661 0.833667 0.098 Uiso 1 1 calc R . . . .
C111 C 0.2535(6) 0.3863(3) 0.6757(6) 0.060(2) Uani 1 1 d . . . . .
H111 H 0.268775 0.413362 0.684258 0.072 Uiso 1 1 calc R . . . .
C13 C 0.1566(7) 0.3366(4) 0.8459(6) 0.073(3) Uani 1 1 d . . . . .
H13A H 0.173167 0.320748 0.803876 0.088 Uiso 1 1 calc R . . . .
H13B H 0.185073 0.362244 0.847043 0.088 Uiso 1 1 calc R . . . .
C17 C 0.0864(6) 0.4438(4) 0.9817(8) 0.082(4) Uani 1 1 d . . . . .
H17A H 0.089634 0.466609 1.016045 0.098 Uiso 1 1 calc R . . . .
H17B H 0.134727 0.441334 0.956911 0.098 Uiso 1 1 calc R . . . .
C112 C 0.1912(6) 0.3788(3) 0.6298(6) 0.061(3) Uani 1 1 d . . . . .
H112 H 0.163980 0.400439 0.608648 0.073 Uiso 1 1 calc R . . . .
C21 C 0.0350(7) 0.3047(4) 0.8142(7) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.050225 0.283277 0.847590 0.120 Uiso 1 1 calc GR . . . .
H21B H 0.051366 0.297933 0.765673 0.120 Uiso 1 1 calc GR . . . .
H21C H -0.019398 0.307396 0.814395 0.120 Uiso 1 1 calc GR . . . .
C18 C 0.0259(7) 0.4505(5) 0.9295(6) 0.079(3) Uani 1 1 d . . . . .
H18 H -0.000834 0.475205 0.925292 0.095 Uiso 1 1 calc R . . . .
C23 C -0.0033(9) 0.4077(6) 1.0703(8) 0.111(5) Uani 1 1 d . . . . .
H23A H -0.047133 0.409424 1.038560 0.167 Uiso 1 1 calc GR . . . .
H23B H 0.002247 0.433025 1.097153 0.167 Uiso 1 1 calc GR . . . .
H23C H -0.009503 0.385226 1.104009 0.167 Uiso 1 1 calc GR . . . .
C24 C -0.0713(7) 0.4154(4) 0.8603(8) 0.087(4) Uani 1 1 d . . . . .
H24A H -0.080095 0.391368 0.830581 0.131 Uiso 1 1 calc GR . . . .
H24B H -0.082192 0.439728 0.832135 0.131 Uiso 1 1 calc GR . . . .
H24C H -0.103751 0.414524 0.902270 0.131 Uiso 1 1 calc GR . . . .
C22 C 0.1019(13) 0.2933(6) 1.0158(13) 0.190(14) Uani 1 1 d . . . . .
H22A H 0.074709 0.302766 1.057902 0.286 Uiso 1 1 calc GR . . . .
H22B H 0.145562 0.277680 1.031555 0.286 Uiso 1 1 calc GR . . . .
H22C H 0.069287 0.276168 0.986211 0.286 Uiso 1 1 calc GR . . . .
C16 C 0.1316(10) 0.3824(5) 1.0648(6) 0.101(5) Uani 1 1 d . . . . .
H16A H 0.162386 0.404467 1.085700 0.121 Uiso 1 1 calc R . . . .
H16B H 0.113217 0.365656 1.104915 0.121 Uiso 1 1 calc R . . . .
C20 C 0.0585(8) 0.3753(4) 0.7804(7) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.009032 0.371132 0.757570 0.095 Uiso 1 1 calc R . . . .
H20B H 0.097392 0.373138 0.743299 0.095 Uiso 1 1 calc R . . . .
C15 C 0.1781(8) 0.3575(6) 1.0184(8) 0.117(7) Uani 1 1 d . . . . .
H15A H 0.214541 0.342093 1.047793 0.140 Uiso 1 1 calc R . . . .
H15B H 0.205919 0.374964 0.984764 0.140 Uiso 1 1 calc R . . . .
O2B O -0.0644(14) 0.3330(7) 1.0018(12) 0.091(6) Uani 0.5 1 d . . P A 2
O2A O -0.0945(13) 0.3522(8) 0.9620(16) 0.099(7) Uani 0.5 1 d . . P A 1


_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 N3 1.981(5) . ?
Co1 N1 1.975(5) . ?
Co1 N2 1.988(6) . ?
Co1 N4 1.984(6) . ?
Co1 N5 1.773(6) . ?
Co2 N7 1.976(8) . ?
Co2 N9 1.956(9) . ?
Co2 N8 1.941(9) . ?
Co2 N6 1.983(8) . ?
Co2 N10 1.791(10) . ?
N3 C5 1.493(9) . ?
N3 C11 1.493(8) . ?
N3 C4 1.504(8) . ?
N1 C9 1.497(9) . ?
N1 C1 1.500(8) . ?
N1 C8 1.496(9) . ?
N2 C2 1.505(9) . ?
N2 C3 1.498(9) . ?
N2 C10 1.468(10) . ?
N4 C7 1.505(9) . ?
N4 C12 1.475(8) . ?
N4 C6 1.497(9) . ?
C31 C32 1.400(9) . ?
C31 C36 1.412(9) . ?
C31 B1 1.662(9) . ?
N5 O1 1.146(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.394(11) . ?
C45 C44 1.381(10) . ?
C66 H66 0.9300 . ?
C66 C61 1.392(9) . ?
C66 C65 1.403(9) . ?
C49 C54 1.401(9) . ?
C49 C50 1.405(10) . ?
C49 B2 1.647(9) . ?
C43 C44 1.411(9) . ?
C43 C48 1.410(9) . ?
C43 B1 1.637(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(11) . ?
C103 C104 1.409(10) . ?
C103 C108 1.410(10) . ?
C103 B4 1.647(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(9) . ?
C35 C34 1.385(10) . ?
C115 C116 1.399(10) . ?
C115 C120 1.412(10) . ?
C115 B4 1.653(9) . ?
C104 H104 0.9300 . ?
C104 C105 1.389(11) . ?
C92 H92 0.9300 . ?
C92 C91 1.400(10) . ?
C92 C93 1.392(11) . ?
C36 H36 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.375(10) . ?
C116 H116 0.9300 . ?
C116 C117 1.383(11) . ?
C44 H44 0.9300 . ?
C97 C98 1.395(10) . ?
C97 C102 1.389(10) . ?
C97 B4 1.638(9) . ?
C38 H38 0.9300 . ?
C38 C37 1.403(9) . ?
C38 C39 1.392(10) . ?
C37 C42 1.389(9) . ?
C37 B1 1.648(10) . ?
C79 C84 1.397(10) . ?
C79 C80 1.385(10) . ?
C79 B3 1.647(10) . ?
C54 H54 0.9300 . ?
C54 C53 1.403(10) . ?
C62 H62 0.9300 . ?
C62 C61 1.416(9) . ?
C62 C63 1.389(10) . ?
N7 C14 1.476(11) . ?
N7 C22 1.400(17) . ?
N7 C15 1.559(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.392(9) . ?
C60 H60 0.9300 . ?
C60 C55 1.404(9) . ?
C60 C59 1.386(10) . ?
C42 H42 0.9300 . ?
C42 C41 1.386(10) . ?
C61 B2 1.659(9) . ?
C86 H86 0.9300 . ?
C86 C85 1.400(9) . ?
C86 C87 1.393(10) . ?
C84 H84 0.9300 . ?
C84 C83 1.391(10) . ?
C63 H63 0.9300 . ?
C63 C64 1.376(11) . ?
C98 H98 0.9300 . ?
C98 C99 1.362(10) . ?
C90 H90 0.9300 . ?
C90 C85 1.418(10) . ?
C90 C89 1.383(10) . ?
C28 H28 0.9300 . ?
C28 C27 1.368(10) . ?
C28 C29 1.377(10) . ?
C85 B3 1.643(9) . ?
C55 C56 1.391(10) . ?
C55 B2 1.643(9) . ?
C83 H83 0.9300 . ?
C83 C82 1.351(12) . ?
C68 H68 0.9300 . ?
C68 C67 1.396(9) . ?
C68 C69 1.393(10) . ?
C65 H65 0.9300 . ?
C65 C64 1.400(10) . ?
C67 C72 1.415(10) . ?
C67 B2 1.664(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(11) . ?
C89 H89 0.9300 . ?
C89 C88 1.378(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.399(10) . ?
C73 C78 1.394(9) . ?
C73 C74 1.405(10) . ?
C73 B3 1.633(9) . ?
C30 H30 0.9300 . ?
C30 C25 1.401(9) . ?
C30 C29 1.398(9) . ?
C78 H78 0.9300 . ?
C78 C77 1.401(11) . ?
C53 H53 0.9300 . ?
C53 C52 1.376(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.371(11) . ?
C47 H47 0.9300 . ?
C117 H117 0.9300 . ?
C117 C118 1.387(11) . ?
C25 C26 1.399(9) . ?
C25 B1 1.655(9) . ?
C88 H88 0.9300 . ?
C88 C87 1.379(11) . ?
C106 H106 0.9300 . ?
C106 C105 1.370(11) . ?
C106 C107 1.370(11) . ?
C27 H27 0.9300 . ?
C27 C26 1.378(10) . ?
C75 H75 0.9300 . ?
C75 C74 1.369(10) . ?
C75 C76 1.398(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C71 1.396(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.494(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.523(10) . ?
C91 C96 1.402(9) . ?
C91 B3 1.651(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.389(10) . ?
C87 H87 0.9300 . ?
C122 N11 1.119(12) . ?
C122 C121 1.442(13) . ?
C105 H105 0.9300 . ?
C108 H108 0.9300 . ?
C108 C107 1.399(11) . ?
C70 H70 0.9300 . ?
C70 C71 1.390(11) . ?
C64 H64 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.390(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.391(11) . ?
C58 C57 1.400(11) . ?
C41 H41 0.9300 . ?
C96 H96 0.9300 . ?
C96 C95 1.394(11) . ?
C102 H102 0.9300 . ?
C102 C101 1.388(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C77 H77 0.9300 . ?
C77 C76 1.355(12) . ?
C26 H26 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.511(10) . ?
C82 H82 0.9300 . ?
C82 C81 1.384(14) . ?
C33 H33 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C74 H74 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C51 1.391(12) . ?
C118 H118 0.9300 . ?
C118 C119 1.378(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C29 H29 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C120 H120 0.9300 . ?
C120 C119 1.387(10) . ?
C107 H107 0.9300 . ?
C95 H95 0.9300 . ?
C95 C94 1.398(13) . ?
C71 H71 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C56 H56 0.9300 . ?
C56 C57 1.392(11) . ?
C51 H51 0.9300 . ?
C109 C110 1.411(11) . ?
C109 C114 1.397(11) . ?
C109 B4 1.658(10) . ?
C93 H93 0.9300 . ?
C93 C94 1.366(13) . ?
C59 H59 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.410(12) . ?
C119 H119 0.9300 . ?
C57 H57 0.9300 . ?
C76 H76 0.9300 . ?
C110 H110 0.9300 . ?
C110 C111 1.378(12) . ?
C101 H101 0.9300 . ?
C101 C100 1.383(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C99 H99 0.9300 . ?
C99 C100 1.400(13) . ?
C100 H100 0.9300 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C114 H114 0.9300 . ?
C114 C113 1.392(12) . ?
N9 C19 1.525(15) . ?
N9 C18 1.389(16) . ?
N9 C24 1.524(16) . ?
N8 C17 1.651(17) . ?
N8 C23 1.500(15) . ?
N8 C16 1.471(19) . ?
C81 H81 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.432(16) . ?
C94 H94 0.9300 . ?
N6 C13 1.531(14) . ?
N6 C21 1.543(13) . ?
N6 C20 1.438(16) . ?
N10 O2B 0.998(18) . ?
N10 O2A 1.09(2) . ?
C113 H113 0.9300 . ?
C113 C112 1.394(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.496(18) . ?
C111 H111 0.9300 . ?
C111 C112 1.391(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.437(18) . ?
C112 H112 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.43(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N2 87.6(2) . . ?
N3 Co1 N4 87.1(2) . . ?
N1 Co1 N3 155.7(2) . . ?
N1 Co1 N2 87.1(2) . . ?
N1 Co1 N4 88.2(2) . . ?
N4 Co1 N2 156.4(2) . . ?
N5 Co1 N3 102.6(2) . . ?
N5 Co1 N1 101.7(3) . . ?
N5 Co1 N2 100.0(3) . . ?
N5 Co1 N4 103.6(3) . . ?
N7 Co2 N6 86.6(4) . . ?
N9 Co2 N7 157.2(4) . . ?
N9 Co2 N6 84.9(4) . . ?
N8 Co2 N7 89.4(4) . . ?
N8 Co2 N9 90.0(5) . . ?
N8 Co2 N6 156.3(3) . . ?
N10 Co2 N7 100.8(5) . . ?
N10 Co2 N9 101.4(5) . . ?
N10 Co2 N8 103.7(5) . . ?
N10 Co2 N6 100.0(4) . . ?
C5 N3 Co1 101.5(4) . . ?
C5 N3 C4 110.3(5) . . ?
C11 N3 Co1 116.8(4) . . ?
C11 N3 C5 110.4(5) . . ?
C11 N3 C4 108.9(5) . . ?
C4 N3 Co1 108.7(4) . . ?
C9 N1 Co1 116.8(4) . . ?
C9 N1 C1 111.3(5) . . ?
C1 N1 Co1 101.4(4) . . ?
C8 N1 Co1 108.4(4) . . ?
C8 N1 C9 108.7(5) . . ?
C8 N1 C1 110.0(5) . . ?
C2 N2 Co1 107.6(4) . . ?
C3 N2 Co1 101.3(4) . . ?
C3 N2 C2 109.5(6) . . ?
C10 N2 Co1 117.4(5) . . ?
C10 N2 C2 110.1(6) . . ?
C10 N2 C3 110.5(6) . . ?
C7 N4 Co1 100.0(4) . . ?
C12 N4 Co1 119.1(5) . . ?
C12 N4 C7 110.6(5) . . ?
C12 N4 C6 109.3(5) . . ?
C6 N4 Co1 108.2(4) . . ?
C6 N4 C7 109.1(5) . . ?
C32 C31 C36 114.5(6) . . ?
C32 C31 B1 124.4(5) . . ?
C36 C31 B1 120.9(6) . . ?
O1 N5 Co1 128.6(6) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(6) . . ?
C61 C66 H66 118.0 . . ?
C61 C66 C65 123.9(6) . . ?
C65 C66 H66 118.0 . . ?
C54 C49 C50 115.1(6) . . ?
C54 C49 B2 122.6(6) . . ?
C50 C49 B2 121.8(6) . . ?
C44 C43 B1 123.4(6) . . ?
C48 C43 C44 113.9(6) . . ?
C48 C43 B1 122.8(5) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 C31 123.4(6) . . ?
C33 C32 H32 118.3 . . ?
N3 C5 H5A 110.1 . . ?
N3 C5 H5B 110.1 . . ?
N3 C5 C6 108.2(5) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C104 C103 C108 114.3(6) . . ?
C104 C103 B4 123.8(6) . . ?
C108 C103 B4 121.9(6) . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.7(6) . . ?
C34 C35 H35 119.7 . . ?
C116 C115 C120 113.7(6) . . ?
C116 C115 B4 122.6(6) . . ?
C120 C115 B4 123.4(6) . . ?
C103 C104 H104 118.4 . . ?
C105 C104 C103 123.2(7) . . ?
C105 C104 H104 118.4 . . ?
C91 C92 H92 118.6 . . ?
C93 C92 H92 118.6 . . ?
C93 C92 C91 122.8(7) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 C31 122.8(6) . . ?
C35 C36 H36 118.6 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.3(7) . . ?
C47 C46 H46 120.8 . . ?
C115 C116 H116 118.4 . . ?
C117 C116 C115 123.2(7) . . ?
C117 C116 H116 118.4 . . ?
C45 C44 C43 123.4(7) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C98 C97 B4 123.8(6) . . ?
C102 C97 C98 114.6(6) . . ?
C102 C97 B4 121.6(6) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C39 C38 C37 122.8(6) . . ?
C38 C37 B1 122.0(6) . . ?
C42 C37 C38 114.6(6) . . ?
C42 C37 B1 122.5(5) . . ?
C84 C79 B3 119.7(6) . . ?
C80 C79 C84 115.4(6) . . ?
C80 C79 B3 124.7(7) . . ?
C49 C54 H54 118.5 . . ?
C49 C54 C53 123.0(7) . . ?
C53 C54 H54 118.5 . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C63 C62 C61 122.9(6) . . ?
C14 N7 Co2 107.8(6) . . ?
C14 N7 C15 105.0(9) . . ?
C22 N7 Co2 119.7(10) . . ?
C22 N7 C14 110.7(10) . . ?
C22 N7 C15 113.4(16) . . ?
C15 N7 Co2 98.8(7) . . ?
C43 C48 H48 118.3 . . ?
C47 C48 C43 123.3(6) . . ?
C47 C48 H48 118.3 . . ?
C55 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C59 C60 C55 122.9(6) . . ?
C37 C42 H42 118.3 . . ?
C41 C42 C37 123.5(6) . . ?
C41 C42 H42 118.3 . . ?
C66 C61 C62 114.3(6) . . ?
C66 C61 B2 124.7(5) . . ?
C62 C61 B2 121.0(6) . . ?
C85 C86 H86 118.6 . . ?
C87 C86 H86 118.6 . . ?
C87 C86 C85 122.7(6) . . ?
C79 C84 H84 118.4 . . ?
C83 C84 C79 123.2(7) . . ?
C83 C84 H84 118.4 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.9(6) . . ?
C64 C63 H63 119.6 . . ?
C97 C98 H98 118.1 . . ?
C99 C98 C97 123.8(7) . . ?
C99 C98 H98 118.1 . . ?
C85 C90 H90 118.7 . . ?
C89 C90 H90 118.7 . . ?
C89 C90 C85 122.6(7) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(6) . . ?
C29 C28 H28 120.5 . . ?
C86 C85 C90 114.5(6) . . ?
C86 C85 B3 121.8(6) . . ?
C90 C85 B3 123.3(6) . . ?
C60 C55 B2 123.4(6) . . ?
C56 C55 C60 115.4(6) . . ?
C56 C55 B2 121.0(6) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 C84 120.5(8) . . ?
C82 C83 H83 119.8 . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C69 C68 C67 122.4(7) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 C66 119.3(6) . . ?
C64 C65 H65 120.3 . . ?
C68 C67 C72 115.4(6) . . ?
C68 C67 B2 123.3(6) . . ?
C72 C67 B2 121.3(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39 119.8 . . ?
C90 C89 H89 119.5 . . ?
C88 C89 C90 121.1(7) . . ?
C88 C89 H89 119.5 . . ?
C49 C50 H50 118.6 . . ?
C51 C50 C49 122.8(7) . . ?
C51 C50 H50 118.6 . . ?
C78 C73 C74 114.9(6) . . ?
C78 C73 B3 122.3(6) . . ?
C74 C73 B3 122.7(6) . . ?
C25 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C29 C30 C25 123.0(6) . . ?
C73 C78 H78 118.8 . . ?
C73 C78 C77 122.5(7) . . ?
C77 C78 H78 118.8 . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.8(7) . . ?
C52 C53 H53 120.1 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.3(7) . . ?
C70 C69 H69 119.4 . . ?
C46 C47 C48 120.6(7) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C116 C117 H117 119.5 . . ?
C116 C117 C118 121.0(7) . . ?
C118 C117 H117 119.5 . . ?
C30 C25 B1 124.7(5) . . ?
C26 C25 C30 114.3(6) . . ?
C26 C25 B1 121.0(5) . . ?
C89 C88 H88 120.9 . . ?
C89 C88 C87 118.2(6) . . ?
C87 C88 H88 120.9 . . ?
C105 C106 H106 120.4 . . ?
C105 C106 C107 119.3(7) . . ?
C107 C106 H106 120.4 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.8(7) . . ?
C76 C75 H75 120.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C67 C72 H72 119.0 . . ?
C71 C72 C67 122.1(7) . . ?
C71 C72 H72 119.0 . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 N2 109.7(6) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N4 C7 H7A 110.0 . . ?
N4 C7 H7B 110.0 . . ?
N4 C7 C8 108.7(6) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C92 C91 C96 115.1(6) . . ?
C92 C91 B3 122.1(6) . . ?
C96 C91 B3 122.7(6) . . ?
C35 C34 H34 120.8 . . ?
C35 C34 C33 118.3(6) . . ?
C33 C34 H34 120.8 . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.9(7) . . ?
C88 C87 H87 119.6 . . ?
N11 C122 C121 179.0(12) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.2(7) . . ?
C106 C105 H105 119.9 . . ?
C103 C108 H108 118.8 . . ?
C107 C108 C103 122.4(7) . . ?
C107 C108 H108 118.8 . . ?
C69 C70 H70 120.8 . . ?
C69 C70 C71 118.4(6) . . ?
C71 C70 H70 120.8 . . ?
C63 C64 C65 118.7(7) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.4(6) . . ?
C41 C40 H40 120.8 . . ?
C59 C58 H58 120.8 . . ?
C59 C58 C57 118.5(7) . . ?
C57 C58 H58 120.8 . . ?
C42 C41 C40 120.1(7) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C91 C96 H96 118.6 . . ?
C95 C96 C91 122.8(7) . . ?
C95 C96 H96 118.6 . . ?
C97 C102 H102 118.4 . . ?
C101 C102 C97 123.3(8) . . ?
C101 C102 H102 118.4 . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 N1 107.9(6) . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C78 C77 H77 119.8 . . ?
C76 C77 C78 120.4(7) . . ?
C76 C77 H77 119.8 . . ?
C25 C26 H26 118.4 . . ?
C27 C26 C25 123.3(6) . . ?
C27 C26 H26 118.4 . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
N2 C3 C4 109.3(6) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C83 C82 H82 120.7 . . ?
C83 C82 C81 118.6(8) . . ?
C81 C82 H82 120.7 . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C73 C74 H74 118.3 . . ?
C75 C74 C73 123.3(7) . . ?
C75 C74 H74 118.3 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C53 C52 H52 120.2 . . ?
C53 C52 C51 119.6(7) . . ?
C51 C52 H52 120.2 . . ?
C117 C118 H118 120.9 . . ?
C119 C118 C117 118.2(6) . . ?
C119 C118 H118 120.9 . . ?
N1 C8 C7 107.7(5) . . ?
N1 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C28 C29 C30 119.7(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
N4 C6 C5 109.3(6) . . ?
N4 C6 H6A 109.8 . . ?
N4 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C115 C120 H120 118.1 . . ?
C119 C120 C115 123.8(7) . . ?
C119 C120 H120 118.1 . . ?
C106 C107 C108 120.6(7) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C96 C95 H95 120.3 . . ?
C96 C95 C94 119.3(7) . . ?
C94 C95 H95 120.3 . . ?
C72 C71 H71 119.8 . . ?
C70 C71 C72 120.5(7) . . ?
C70 C71 H71 119.8 . . ?
N3 C4 C3 108.1(5) . . ?
N3 C4 H4A 110.1 . . ?
N3 C4 H4B 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C55 C56 H56 118.4 . . ?
C55 C56 C57 123.1(6) . . ?
C57 C56 H56 118.4 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(7) . . ?
C52 C51 H51 120.1 . . ?
C110 C109 B4 123.8(7) . . ?
C114 C109 C110 114.6(7) . . ?
C114 C109 B4 121.5(6) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.2(8) . . ?
C94 C93 H93 119.9 . . ?
C60 C59 C58 120.2(7) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C79 C80 H80 119.3 . . ?
C79 C80 C81 121.4(8) . . ?
C81 C80 H80 119.3 . . ?
C118 C119 C120 120.0(7) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 H119 120.0 . . ?
C58 C57 H57 120.1 . . ?
C56 C57 C58 119.8(7) . . ?
C56 C57 H57 120.1 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.1(7) . . ?
C77 C76 H76 120.4 . . ?
C109 C110 H110 118.7 . . ?
C111 C110 C109 122.5(8) . . ?
C111 C110 H110 118.7 . . ?
C43 B1 C31 112.3(5) . . ?
C43 B1 C37 106.8(5) . . ?
C43 B1 C25 111.0(5) . . ?
C37 B1 C31 111.8(5) . . ?
C37 B1 C25 108.8(5) . . ?
C25 B1 C31 106.2(5) . . ?
C79 B3 C91 109.3(5) . . ?
C85 B3 C79 102.7(5) . . ?
C85 B3 C91 111.5(5) . . ?
C73 B3 C79 113.7(5) . . ?
C73 B3 C85 112.6(5) . . ?
C73 B3 C91 107.0(5) . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 120.0(8) . . ?
C100 C101 H101 120.0 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C98 C99 H99 119.9 . . ?
C98 C99 C100 120.2(8) . . ?
C100 C99 H99 119.9 . . ?
C49 B2 C61 111.9(5) . . ?
C49 B2 C67 111.1(5) . . ?
C61 B2 C67 108.9(5) . . ?
C55 B2 C49 107.4(5) . . ?
C55 B2 C61 110.3(5) . . ?
C55 B2 C67 107.0(5) . . ?
C101 C100 C99 118.0(7) . . ?
C101 C100 H100 121.0 . . ?
C99 C100 H100 121.0 . . ?
C122 C121 H12D 109.5 . . ?
C122 C121 H12E 109.5 . . ?
C122 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C109 C114 H114 118.1 . . ?
C113 C114 C109 123.9(8) . . ?
C113 C114 H114 118.1 . . ?
C19 N9 Co2 100.8(7) . . ?
C18 N9 Co2 108.1(9) . . ?
C18 N9 C19 111.0(9) . . ?
C18 N9 C24 110.7(9) . . ?
C24 N9 Co2 117.0(8) . . ?
C24 N9 C19 108.9(10) . . ?
C17 N8 Co2 96.0(6) . . ?
C23 N8 Co2 114.8(8) . . ?
C23 N8 C17 108.2(10) . . ?
C16 N8 Co2 107.0(7) . . ?
C16 N8 C17 113.8(9) . . ?
C16 N8 C23 115.5(11) . . ?
C82 C81 C80 120.9(7) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
N7 C14 H14A 108.9 . . ?
N7 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 N7 113.6(9) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C95 C94 H94 120.3 . . ?
C93 C94 C95 119.5(7) . . ?
C93 C94 H94 120.3 . . ?
C13 N6 Co2 100.8(5) . . ?
C13 N6 C21 105.0(9) . . ?
C21 N6 Co2 118.7(6) . . ?
C20 N6 Co2 114.1(8) . . ?
C20 N6 C13 110.1(9) . . ?
C20 N6 C21 107.4(9) . . ?
C103 B4 C115 110.5(5) . . ?
C103 B4 C109 108.8(5) . . ?
C115 B4 C109 113.3(5) . . ?
C97 B4 C103 109.8(5) . . ?
C97 B4 C115 107.8(5) . . ?
C97 B4 C109 106.6(5) . . ?
O2B N10 Co2 133.9(16) . . ?
O2A N10 Co2 129.9(18) . . ?
C114 C113 H113 120.2 . . ?
C114 C113 C112 119.7(9) . . ?
C112 C113 H113 120.2 . . ?
N9 C19 H19A 109.5 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 N9 110.6(9) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C110 C111 H111 119.3 . . ?
C110 C111 C112 121.4(9) . . ?
C112 C111 H111 119.3 . . ?
C14 C13 N6 110.3(9) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N6 C13 H13A 109.6 . . ?
N6 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N8 C17 H17A 110.4 . . ?
N8 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 N8 106.7(9) . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
C113 C112 H112 121.0 . . ?
C111 C112 C113 118.0(8) . . ?
C111 C112 H112 121.0 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C18 C17 112.7(11) . . ?
N9 C18 H18 123.7 . . ?
C17 C18 H18 123.7 . . ?
N8 C23 H23A 109.5 . . ?
N8 C23 H23B 109.5 . . ?
N8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N9 C24 H24A 109.5 . . ?
N9 C24 H24B 109.5 . . ?
N9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C16 H16A 109.1 . . ?
N8 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 N8 112.4(10) . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
N6 C20 C19 103.7(10) . . ?
N6 C20 H20A 111.0 . . ?
N6 C20 H20B 111.0 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
N7 C15 H15A 110.0 . . ?
N7 C15 H15B 110.0 . . ?
C16 C15 N7 108.7(12) . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.329
_oxdiff_exptl_absorpt_empirical_full_min 0.434

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc272y7j
_database_code_depnum_ccdc_archive 'CCDC 2058407'
loop_
_audit_author_name
_audit_author_address
'Subash Chandra Sahoo'
;Assistant Professor
India
;
_audit_update_record             
;
2021-01-25 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_audit_creation_date             2020-05-13
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '	C24 H20 B, C12 H28 Co N5 O3'
_chemical_formula_sum            'C36 H48 B Co N5 O3'
_chemical_compound_source        synthesized
_chemical_formula_weight         668.53
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            pink
_diffrn_ambient_temperature      140
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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.66223(19)
_cell_length_b                   9.57975(12)
_cell_length_c                   23.8521(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.9041(12)
_cell_angle_gamma                90
_cell_volume                     3332.51(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26567
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.3200
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39091
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         3.125
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  46.00   0.50    8.00    --   -9.95  48.00  31.00   54
  2  ω    -62.00 -21.00   0.50    8.00    --   -9.95 -48.00-116.00   82
  3  ω    -44.00 -18.00   0.50    8.00    --   10.22 -48.00-116.00   52
  4  ω      7.00  42.00   0.50    8.00    --   10.22  48.00  31.00   70
  5  ω    -58.00  -3.00   0.50    8.00    --   -9.95 125.00-120.00  110
  6  ω    -44.00  -8.00   0.50    8.00    --   -9.95 125.00-180.00   72
  7  ω      8.00  37.00   0.50    8.00    --   10.22-125.00 120.00   58
  8  ω    -60.00  21.00   0.50    8.00    --   10.22 -19.00  90.00  162
  9  ω      5.00  58.00   0.50    8.00    --   10.22-125.00  60.00  106
 10  ω    -60.00  81.00   0.50    8.00    --   10.22   0.00 -60.00  282
 11  ω    -26.00   2.00   0.50    8.00    --   10.22 119.00 -82.83   56
 12  ω     11.00  59.00   0.50    8.00    --   10.22-125.00-120.00   96
 13  ω    -33.00  -4.00   0.50    8.00    --   10.22 125.00 126.91   58
 14  ω    -17.00   8.00   0.50    8.00    --   10.22 -99.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233859000
_diffrn_orient_matrix_UB_12      -0.0582734000
_diffrn_orient_matrix_UB_13      -0.0129954000
_diffrn_orient_matrix_UB_21      0.0354242000
_diffrn_orient_matrix_UB_22      -0.0447309000
_diffrn_orient_matrix_UB_23      0.0118599000
_diffrn_orient_matrix_UB_31      -0.0237270000
_diffrn_orient_matrix_UB_32      -0.0093499000
_diffrn_orient_matrix_UB_33      0.0241707000
_diffrn_oxdiff_ac3_digest_frames 
;
0120fcaece8613b728c3a9b7a3cdc74dd9000267b12
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0156022434751d4d7d89cc7a4b6f70bf11bd14
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6167
_reflns_number_total             7122
_reflns_odcompleteness_completeness 98.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.1962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0831
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C4(H4A,H4B), C3(H3A,H3B), C6(H6A,H6B), C16(H16A,H16B), C9(H9A,
 H9B), C17(H17A,H17B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C36(H36), C25(H25), C30(H30), C27(H27), C42(H42), C40(H40),
 C46(H46), C26(H26), C45(H45), C37(H37), C44(H44), C32(H32), C43(H43), C24(H24),
  C23(H23), C33(H33), C38(H38), C31(H31), C39(H39)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C)
;
_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 0.79177(2) 0.37995(2) 0.40507(2) 0.01758(7) Uani 1 1 d . . . . .
O1 O 0.75699(8) 0.58104(12) 0.36666(5) 0.0307(3) Uani 1 1 d . . . . .
O2 O 0.89407(8) 0.54166(12) 0.40272(5) 0.0335(3) Uani 1 1 d . . . . .
O3 O 0.86090(9) 0.74190(12) 0.36225(5) 0.0383(3) Uani 1 1 d . . . . .
N4 N 0.88946(8) 0.21499(13) 0.38656(5) 0.0226(3) Uani 1 1 d . . . . .
N3 N 0.70999(8) 0.27009(13) 0.33924(5) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.66086(9) 0.37580(13) 0.44430(6) 0.0229(3) Uani 1 1 d . . . . .
N11 N 0.84198(9) 0.32389(14) 0.49143(5) 0.0264(3) Uani 1 1 d . . . . .
N5 N 0.83829(10) 0.62621(13) 0.37649(6) 0.0261(3) Uani 1 1 d . . . . .
C29 C 0.72321(10) 0.66873(15) 0.65066(6) 0.0180(3) Uani 1 1 d . . . . .
C35 C 0.63320(9) 0.90770(15) 0.66967(6) 0.0181(3) Uani 1 1 d . . . . .
C22 C 0.70922(10) 0.85346(14) 0.57092(6) 0.0189(3) Uani 1 1 d . . . . .
C34 C 0.64388(10) 0.58719(16) 0.64015(7) 0.0233(3) Uani 1 1 d . . . . .
H34 H 0.588404 0.632089 0.629980 0.028 Uiso 1 1 calc R . . . .
C36 C 0.58643(10) 1.02826(16) 0.64970(7) 0.0228(3) Uani 1 1 d . . . . .
H36 H 0.603067 1.070315 0.617116 0.027 Uiso 1 1 calc R . . . .
C25 C 0.69959(12) 0.85350(16) 0.45086(7) 0.0285(4) Uani 1 1 d . . . . .
H25 H 0.696524 0.854088 0.411725 0.034 Uiso 1 1 calc R . . . .
C30 C 0.80344(10) 0.59298(16) 0.66590(7) 0.0232(3) Uani 1 1 d . . . . .
H30 H 0.858307 0.641505 0.673263 0.028 Uiso 1 1 calc R . . . .
C27 C 0.62765(11) 0.87945(15) 0.53640(7) 0.0230(3) Uani 1 1 d . . . . .
H27 H 0.574582 0.897100 0.553470 0.028 Uiso 1 1 calc R . . . .
C7 C 0.84768(11) 0.12617(17) 0.33934(8) 0.0289(4) Uani 1 1 d . . . . .
H7A H 0.870851 0.031569 0.343892 0.035 Uiso 1 1 calc R . . . .
H7B H 0.864469 0.162068 0.303785 0.035 Uiso 1 1 calc R . . . .
C4 C 0.61284(10) 0.27014(17) 0.35249(7) 0.0277(4) Uani 1 1 d . . . . .
H4A H 0.580570 0.191625 0.334007 0.033 Uiso 1 1 calc R . . . .
H4B H 0.582848 0.355229 0.338360 0.033 Uiso 1 1 calc R . . . .
C42 C 0.85321(10) 1.02830(15) 0.64302(7) 0.0218(3) Uani 1 1 d . . . . .
H42 H 0.829251 1.054806 0.606973 0.026 Uiso 1 1 calc R . . . .
C40 C 0.60725(10) 0.85471(15) 0.72034(6) 0.0206(3) Uani 1 1 d . . . . .
H40 H 0.637267 0.776147 0.735939 0.025 Uiso 1 1 calc R . . . .
C46 C 0.85017(10) 0.88670(16) 0.72392(7) 0.0222(3) Uani 1 1 d . . . . .
H46 H 0.823527 0.816913 0.743895 0.027 Uiso 1 1 calc R . . . .
C26 C 0.62244(12) 0.88005(16) 0.47792(7) 0.0277(4) Uani 1 1 d . . . . .
H26 H 0.566772 0.898412 0.456874 0.033 Uiso 1 1 calc R . . . .
C45 C 0.92708(10) 0.95533(17) 0.74949(7) 0.0263(3) Uani 1 1 d . . . . .
H45 H 0.951773 0.929156 0.785428 0.032 Uiso 1 1 calc R . . . .
C41 C 0.81121(9) 0.91838(15) 0.66934(6) 0.0185(3) Uani 1 1 d . . . . .
C37 C 0.51615(11) 1.08753(16) 0.67663(7) 0.0270(4) Uani 1 1 d . . . . .
H37 H 0.485579 1.165901 0.661273 0.032 Uiso 1 1 calc R . . . .
C3 C 0.60891(10) 0.26027(17) 0.41492(7) 0.0278(4) Uani 1 1 d . . . . .
H3A H 0.545524 0.264015 0.423138 0.033 Uiso 1 1 calc R . . . .
H3B H 0.634480 0.171673 0.428503 0.033 Uiso 1 1 calc R . . . .
C44 C 0.96707(10) 1.06257(17) 0.72163(7) 0.0271(4) Uani 1 1 d . . . . .
H44 H 1.018535 1.108670 0.738560 0.033 Uiso 1 1 calc R . . . .
C32 C 0.72538(12) 0.37232(16) 0.65953(7) 0.0267(4) Uani 1 1 d . . . . .
H32 H 0.726219 0.275496 0.662335 0.032 Uiso 1 1 calc R . . . .
C21 C 0.71503(12) 0.33570(19) 0.28325(7) 0.0299(4) Uani 1 1 d . . . . .
H21A H 0.693910 0.430446 0.284184 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.677102 0.284591 0.255148 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.777334 0.334485 0.274216 0.045 Uiso 1 1 calc GR . . . .
C43 C 0.92935(11) 1.09974(16) 0.66846(7) 0.0258(3) Uani 1 1 d . . . . .
H43 H 0.954714 1.172616 0.649495 0.031 Uiso 1 1 calc R . . . .
C24 C 0.78176(12) 0.82594(16) 0.48332(7) 0.0274(4) Uani 1 1 d . . . . .
H24 H 0.834352 0.807494 0.465880 0.033 Uiso 1 1 calc R . . . .
C23 C 0.78560(11) 0.82583(16) 0.54142(7) 0.0236(3) Uani 1 1 d . . . . .
H23 H 0.841459 0.806526 0.562091 0.028 Uiso 1 1 calc R . . . .
C33 C 0.64420(11) 0.44264(16) 0.64420(7) 0.0261(3) Uani 1 1 d . . . . .
H33 H 0.589818 0.393020 0.636597 0.031 Uiso 1 1 calc R . . . .
C38 C 0.49160(10) 1.03061(17) 0.72599(7) 0.0276(4) Uani 1 1 d . . . . .
H38 H 0.444312 1.069535 0.743975 0.033 Uiso 1 1 calc R . . . .
C31 C 0.80482(12) 0.44826(17) 0.67053(7) 0.0277(4) Uani 1 1 d . . . . .
H31 H 0.859838 0.402510 0.681148 0.033 Uiso 1 1 calc R . . . .
C39 C 0.53840(11) 0.91471(16) 0.74834(7) 0.0250(3) Uani 1 1 d . . . . .
H39 H 0.523790 0.876787 0.782181 0.030 Uiso 1 1 calc R . . . .
C6 C 0.74483(11) 0.12556(16) 0.33869(8) 0.0296(4) Uani 1 1 d . . . . .
H6A H 0.717648 0.077833 0.305193 0.035 Uiso 1 1 calc R . . . .
H6B H 0.727650 0.075677 0.371402 0.035 Uiso 1 1 calc R . . . .
C20 C 0.97753(10) 0.27052(18) 0.37104(7) 0.0277(4) Uani 1 1 d . . . . .
H20A H 0.966493 0.327803 0.338014 0.042 Uiso 1 1 calc GR . . . .
H20B H 1.017024 0.194393 0.363438 0.042 Uiso 1 1 calc GR . . . .
H20C H 1.006254 0.325409 0.401583 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.76476(12) 0.25567(19) 0.51594(7) 0.0315(4) Uani 1 1 d . . . . .
H16A H 0.779964 0.243708 0.556201 0.038 Uiso 1 1 calc R . . . .
H16B H 0.753948 0.164100 0.499209 0.038 Uiso 1 1 calc R . . . .
C9 C 0.90462(12) 0.13125(17) 0.43863(7) 0.0302(4) Uani 1 1 d . . . . .
H9A H 0.957750 0.071715 0.436818 0.036 Uiso 1 1 calc R . . . .
H9B H 0.851822 0.071947 0.441930 0.036 Uiso 1 1 calc R . . . .
C19 C 0.60727(11) 0.50589(17) 0.43771(8) 0.0314(4) Uani 1 1 d . . . . .
H19A H 0.640928 0.580175 0.457337 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.549820 0.493419 0.453073 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.596138 0.528858 0.398425 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.67953(12) 0.34322(19) 0.50522(7) 0.0313(4) Uani 1 1 d . . . . .
H17A H 0.627793 0.293271 0.517772 0.038 Uiso 1 1 calc R . . . .
H17B H 0.687271 0.429363 0.526553 0.038 Uiso 1 1 calc R . . . .
C18 C 0.87378(13) 0.4461(2) 0.52610(7) 0.0379(4) Uani 1 1 d . . . . .
H18A H 0.921973 0.492591 0.509061 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.896376 0.415549 0.563275 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.823591 0.509515 0.528428 0.057 Uiso 1 1 calc GR . . . .
B1 B 0.71902(11) 0.83833(17) 0.64009(7) 0.0182(3) Uani 1 1 d . . . . .
C10 C 0.91966(12) 0.2251(2) 0.48972(7) 0.0344(4) Uani 1 1 d . . . . .
H10A H 0.925477 0.168698 0.523666 0.041 Uiso 1 1 calc R . . . .
H10B H 0.976186 0.277116 0.488442 0.041 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1712(11) . ?
Co1 O2 2.1610(12) . ?
Co1 N4 2.2078(12) . ?
Co1 N3 2.1501(12) . ?
Co1 N2 2.2206(13) . ?
Co1 N11 2.1820(13) . ?
O1 N5 1.2672(17) . ?
O2 N5 1.2693(18) . ?
O3 N5 1.2152(16) . ?
N4 C7 1.492(2) . ?
N4 C20 1.4784(19) . ?
N4 C9 1.476(2) . ?
N3 C4 1.4904(19) . ?
N3 C21 1.485(2) . ?
N3 C6 1.4763(19) . ?
N2 C3 1.479(2) . ?
N2 C19 1.473(2) . ?
N2 C17 1.484(2) . ?
N11 C16 1.479(2) . ?
N11 C18 1.481(2) . ?
N11 C10 1.484(2) . ?
C29 C34 1.402(2) . ?
C29 C30 1.398(2) . ?
C29 B1 1.644(2) . ?
C35 C36 1.401(2) . ?
C35 C40 1.399(2) . ?
C35 B1 1.645(2) . ?
C22 C27 1.403(2) . ?
C22 C23 1.408(2) . ?
C22 B1 1.648(2) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(2) . ?
C25 C24 1.389(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.389(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.506(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.499(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.401(2) . ?
C42 C43 1.394(2) . ?
C40 H40 0.9300 . ?
C40 C39 1.391(2) . ?
C46 H46 0.9300 . ?
C46 C45 1.391(2) . ?
C46 C41 1.400(2) . ?
C26 H26 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.386(2) . ?
C41 B1 1.646(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C43 1.377(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(2) . ?
C32 C31 1.375(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C43 H43 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.381(2) . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.383(2) . ?
C31 H31 0.9300 . ?
C39 H39 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.505(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N4 132.83(4) . . ?
O1 Co1 N2 91.03(4) . . ?
O1 Co1 N11 131.18(5) . . ?
O2 Co1 O1 59.11(4) . . ?
O2 Co1 N4 92.38(5) . . ?
O2 Co1 N2 131.01(5) . . ?
O2 Co1 N11 91.90(5) . . ?
N4 Co1 N2 132.70(5) . . ?
N3 Co1 O1 92.12(5) . . ?
N3 Co1 O2 131.94(5) . . ?
N3 Co1 N4 80.11(5) . . ?
N3 Co1 N2 81.82(5) . . ?
N3 Co1 N11 132.65(5) . . ?
N11 Co1 N4 81.36(5) . . ?
N11 Co1 N2 79.64(5) . . ?
N5 O1 Co1 92.83(9) . . ?
N5 O2 Co1 93.24(9) . . ?
C7 N4 Co1 109.55(9) . . ?
C20 N4 Co1 113.20(9) . . ?
C20 N4 C7 108.51(12) . . ?
C9 N4 Co1 105.39(9) . . ?
C9 N4 C7 109.87(13) . . ?
C9 N4 C20 110.27(12) . . ?
C4 N3 Co1 108.57(9) . . ?
C21 N3 Co1 111.97(10) . . ?
C21 N3 C4 109.12(12) . . ?
C6 N3 Co1 107.34(9) . . ?
C6 N3 C4 109.95(12) . . ?
C6 N3 C21 109.86(13) . . ?
C3 N2 Co1 103.84(9) . . ?
C3 N2 C17 109.93(12) . . ?
C19 N2 Co1 114.49(9) . . ?
C19 N2 C3 109.85(13) . . ?
C19 N2 C17 108.97(13) . . ?
C17 N2 Co1 109.63(9) . . ?
C16 N11 Co1 106.52(10) . . ?
C16 N11 C18 109.78(13) . . ?
C16 N11 C10 110.49(13) . . ?
C18 N11 Co1 112.87(11) . . ?
C18 N11 C10 108.72(13) . . ?
C10 N11 Co1 108.44(10) . . ?
O1 N5 O2 114.80(12) . . ?
O3 N5 O1 122.57(15) . . ?
O3 N5 O2 122.63(14) . . ?
C34 C29 B1 120.39(13) . . ?
C30 C29 C34 114.69(14) . . ?
C30 C29 B1 124.74(13) . . ?
C36 C35 B1 123.81(13) . . ?
C40 C35 C36 115.18(13) . . ?
C40 C35 B1 120.80(13) . . ?
C27 C22 C23 114.47(14) . . ?
C27 C22 B1 125.77(13) . . ?
C23 C22 B1 119.47(13) . . ?
C29 C34 H34 118.4 . . ?
C33 C34 C29 123.13(15) . . ?
C33 C34 H34 118.4 . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.66(15) . . ?
C37 C36 H36 118.7 . . ?
C26 C25 H25 120.7 . . ?
C26 C25 C24 118.64(15) . . ?
C24 C25 H25 120.7 . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.89(15) . . ?
C31 C30 H30 118.6 . . ?
C22 C27 H27 118.5 . . ?
C26 C27 C22 123.07(15) . . ?
C26 C27 H27 118.5 . . ?
N4 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
N4 C7 C6 110.04(13) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
N3 C4 C3 110.23(12) . . ?
H4A C4 H4B 108.1 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C43 C42 C41 122.91(14) . . ?
C35 C40 H40 118.7 . . ?
C39 C40 C35 122.70(14) . . ?
C39 C40 H40 118.7 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C41 122.70(14) . . ?
C41 C46 H46 118.7 . . ?
C25 C26 C27 120.33(15) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.27(15) . . ?
C44 C45 H45 119.9 . . ?
C42 C41 B1 122.70(13) . . ?
C46 C41 C42 115.06(13) . . ?
C46 C41 B1 122.14(13) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.27(15) . . ?
C38 C37 H37 119.9 . . ?
N2 C3 C4 110.67(13) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C45 C44 H44 120.5 . . ?
C43 C44 C45 118.92(14) . . ?
C43 C44 H44 120.5 . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.78(14) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.11(15) . . ?
C44 C43 H43 119.9 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.20(15) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.29(15) . . ?
C24 C23 H23 118.4 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.05(15) . . ?
C32 C33 H33 120.0 . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 118.94(14) . . ?
C39 C38 H38 120.5 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.46(15) . . ?
C32 C31 H31 119.8 . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.17(15) . . ?
C38 C39 H39 119.9 . . ?
N3 C6 C7 110.07(13) . . ?
N3 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C16 H16A 109.7 . . ?
N11 C16 H16B 109.7 . . ?
N11 C16 C17 110.04(13) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 C10 110.59(13) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C17 C16 110.49(13) . . ?
N2 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N11 C18 H18A 109.5 . . ?
N11 C18 H18B 109.5 . . ?
N11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 B1 C35 110.59(12) . . ?
C29 B1 C22 103.80(11) . . ?
C29 B1 C41 112.29(12) . . ?
C35 B1 C22 113.72(12) . . ?
C35 B1 C41 105.14(12) . . ?
C41 B1 C22 111.51(12) . . ?
N11 C10 C9 110.63(13) . . ?
N11 C10 H10A 109.5 . . ?
N11 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?

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 N5 O2 -1.69(13) . . . . ?
Co1 O1 N5 O3 178.83(12) . . . . ?
Co1 O2 N5 O1 1.70(13) . . . . ?
Co1 O2 N5 O3 -178.82(12) . . . . ?
Co1 N4 C7 C6 -28.32(15) . . . . ?
Co1 N4 C9 C10 -45.17(14) . . . . ?
Co1 N3 C4 C3 -34.95(14) . . . . ?
Co1 N3 C6 C7 -48.50(15) . . . . ?
Co1 N2 C3 C4 -46.33(13) . . . . ?
Co1 N2 C17 C16 -28.60(16) . . . . ?
Co1 N11 C16 C17 -49.19(16) . . . . ?
Co1 N11 C10 C9 -34.37(16) . . . . ?
N4 C7 C6 N3 51.97(18) . . . . ?
N4 C9 C10 N11 55.45(18) . . . . ?
N3 C4 C3 N2 56.99(17) . . . . ?
N11 C16 C17 N2 53.10(19) . . . . ?
C29 C34 C33 C32 0.4(2) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C35 C36 C37 C38 2.1(2) . . . . ?
C35 C40 C39 C38 0.8(2) . . . . ?
C22 C27 C26 C25 0.4(2) . . . . ?
C34 C29 C30 C31 -0.2(2) . . . . ?
C34 C29 B1 C35 48.69(18) . . . . ?
C34 C29 B1 C22 -73.64(16) . . . . ?
C34 C29 B1 C41 165.78(13) . . . . ?
C36 C35 C40 C39 1.6(2) . . . . ?
C36 C35 B1 C29 -150.95(14) . . . . ?
C36 C35 B1 C22 -34.64(19) . . . . ?
C36 C35 B1 C41 87.62(16) . . . . ?
C36 C37 C38 C39 0.5(2) . . . . ?
C25 C24 C23 C22 -0.3(2) . . . . ?
C30 C29 C34 C33 -0.2(2) . . . . ?
C30 C29 B1 C35 -136.52(14) . . . . ?
C30 C29 B1 C22 101.16(16) . . . . ?
C30 C29 B1 C41 -19.4(2) . . . . ?
C27 C22 C23 C24 0.9(2) . . . . ?
C27 C22 B1 C29 100.39(15) . . . . ?
C27 C22 B1 C35 -19.8(2) . . . . ?
C27 C22 B1 C41 -138.50(14) . . . . ?
C7 N4 C9 C10 -163.11(13) . . . . ?
C4 N3 C6 C7 -166.43(13) . . . . ?
C42 C41 B1 C29 139.88(13) . . . . ?
C42 C41 B1 C35 -99.81(15) . . . . ?
C42 C41 B1 C22 23.86(19) . . . . ?
C40 C35 C36 C37 -3.0(2) . . . . ?
C40 C35 B1 C29 34.62(18) . . . . ?
C40 C35 B1 C22 150.94(13) . . . . ?
C40 C35 B1 C41 -86.81(16) . . . . ?
C46 C45 C44 C43 0.1(2) . . . . ?
C46 C41 B1 C29 -43.98(18) . . . . ?
C46 C41 B1 C35 76.32(16) . . . . ?
C46 C41 B1 C22 -160.00(13) . . . . ?
C26 C25 C24 C23 -0.2(2) . . . . ?
C45 C46 C41 C42 -2.4(2) . . . . ?
C45 C46 C41 B1 -178.81(14) . . . . ?
C45 C44 C43 C42 -1.2(2) . . . . ?
C41 C42 C43 C44 0.5(2) . . . . ?
C41 C46 C45 C44 1.8(2) . . . . ?
C37 C38 C39 C40 -1.9(2) . . . . ?
C3 N2 C17 C16 84.94(16) . . . . ?
C21 N3 C4 C3 -157.24(13) . . . . ?
C21 N3 C6 C7 73.46(17) . . . . ?
C43 C42 C41 C46 1.2(2) . . . . ?
C43 C42 C41 B1 177.63(14) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C23 C22 C27 C26 -0.9(2) . . . . ?
C23 C22 B1 C29 -73.11(16) . . . . ?
C23 C22 B1 C35 166.66(13) . . . . ?
C23 C22 B1 C41 48.00(17) . . . . ?
C33 C32 C31 C30 -0.5(2) . . . . ?
C31 C32 C33 C34 0.0(2) . . . . ?
C6 N3 C4 C3 82.21(16) . . . . ?
C20 N4 C7 C6 -152.36(13) . . . . ?
C20 N4 C9 C10 77.32(16) . . . . ?
C16 N11 C10 C9 82.03(16) . . . . ?
C9 N4 C7 C6 87.01(15) . . . . ?
C19 N2 C3 C4 76.55(16) . . . . ?
C19 N2 C17 C16 -154.62(14) . . . . ?
C17 N2 C3 C4 -163.54(12) . . . . ?
C18 N11 C16 C17 73.33(17) . . . . ?
C18 N11 C10 C9 -157.44(14) . . . . ?
B1 C29 C34 C33 175.05(14) . . . . ?
B1 C29 C30 C31 -175.29(15) . . . . ?
B1 C35 C36 C37 -177.72(14) . . . . ?
B1 C35 C40 C39 176.48(14) . . . . ?
B1 C22 C27 C26 -174.68(14) . . . . ?
B1 C22 C23 C24 175.09(14) . . . . ?
C10 N11 C16 C17 -166.77(14) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.179
_oxdiff_exptl_absorpt_empirical_full_min 0.778
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

# start Validation Reply Form
_vrf_PLAT232_1                   
;
PROBLEM: Hirshfeld Test Diff (M-X)  Co1      --O1       .       17.8 s.u.  
RESPONSE:Anisotropic displacement parameters for the imine carbon C7 were not as 
well resolved at the metal centre Co1. No APD restraints were used during refinement. 
;
# end Validation Reply Form
