#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:42:12 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706968.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706968
loop_
_publ_author_name
'Matveeva, Regina'
'Blasius, Clemens K.'
'Wadepohl, Hubert'
'Gade, Lutz H.'
_publ_section_title
;
 Reactivity of a T-shaped cobalt(I) pincer-complex.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6802
_journal_page_last               6810
_journal_paper_doi               10.1039/d1dt00277e
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C22 H26 Co I N3 O2'
_chemical_formula_weight         550.29
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_rem7a
_audit_creation_date             2020-05-29
_audit_creation_method
;
encif (version 1.124)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.3353(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.83518(11)
_cell_length_b                   11.45668(12)
_cell_length_c                   16.88113(15)
_cell_measurement_reflns_used    50128
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      34.1110
_cell_measurement_theta_min      2.7070
_cell_volume                     2236.10(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_publication_material
'encif (Wadepohl, 2009-20); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00 103.00   0.50   15.00    --   30.66  38.00  90.00  196
  2  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00 150.00  186
  3  ω      1.00 101.00   0.50   15.00    --   30.66  77.00-150.00  200
  4  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00 -90.00  186
  5  ω     10.00  99.00   0.50   15.00    --   30.66  57.00 -30.00  178
  6  ω     10.00  99.00   0.50   15.00    --   30.66  57.00 120.00  178
  7  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00  90.00  186
  8  ω    -38.00  52.00   0.50   15.00    --   30.66 -57.00-180.00  180
  9  ω      1.00 101.00   0.50   15.00    --   30.66  77.00 150.00  200
 10  ω      1.00 101.00   0.50   15.00    --   30.66  77.00   0.00  200
 11  ω      1.00 101.00   0.50   15.00    --   30.66  77.00 -90.00  200
 12  ω    -20.00  73.00   0.50   15.00    --   30.66 -99.00 -30.00  186
 13  ω      1.00 101.00   0.50   15.00    --   30.66  77.00  90.00  200
 14  ω      5.00 103.00   0.50   15.00    --   30.66  38.00 -90.00  196
 15  ω    -38.00  52.00   0.50   15.00    --   30.66 -57.00 120.00  180
 16  ω    -42.00  56.00   0.50   15.00    --   30.66 -38.00 -60.00  196
 17  φ      0.00 120.00   0.50   15.00  31.58  30.66 -40.00    --   240
 18  φ      0.00 120.00   0.50   15.00  29.73  30.66  40.00    --   240
 19  φ      0.00  27.00   0.50   15.00  78.88  30.66  40.00    --    54
 20  φ      0.00 120.00   0.50   15.00 -17.57  30.66 -40.00    --   240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0563163000
_diffrn_orient_matrix_UB_12      0.0123892000
_diffrn_orient_matrix_UB_13      0.0228052000
_diffrn_orient_matrix_UB_21      0.0234265000
_diffrn_orient_matrix_UB_22      -0.0132300000
_diffrn_orient_matrix_UB_23      -0.0342812000
_diffrn_orient_matrix_UB_31      -0.0066123000
_diffrn_orient_matrix_UB_32      0.0591931000
_diffrn_orient_matrix_UB_33      -0.0124336000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            120221
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.249
_diffrn_reflns_theta_min         2.164
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 7058 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         17938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0271
_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)+(0.0196P)²+0.2777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                16530
_reflns_number_total             17938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00277e2.cif
_cod_data_source_block           ga_rem7a
_cod_depositor_comments
'Adding full bibliography for 7706966--7706972.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706968
_audit_block_refno               3568
_audit_block_usercomment         'rm40 dark red block'
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_shelxl_version_number           2018/3
_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 Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20), C51(H51), C66(H66), C67(H67), C70(H70)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C52(H52A,H52B), C65(H65A,H65B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C54(H54), C57(H57),
 C58(H58), C59(H59), C60(H60), C63(H63)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.72576(2) 0.33754(2) -0.03137(2) 0.02100(4) Uani 1 1 d . . . . .
Co1 Co 0.89214(3) 0.34294(3) 0.09883(2) 0.01636(6) Uani 1 1 d . . . . .
O1 O 0.9559(2) 0.69498(17) 0.10224(12) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.9677(2) -0.00072(17) 0.15968(13) 0.0315(5) Uani 1 1 d . . . . .
N1 N 0.8975(2) 0.51328(19) 0.12507(13) 0.0191(4) Uani 1 1 d . . . . .
N2 N 1.05394(17) 0.3396(2) 0.08968(12) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.9037(2) 0.18470(19) 0.14952(13) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.8028(2) 0.5914(2) 0.13780(15) 0.0242(5) Uani 1 1 d . . . . .
H1 H 0.736706 0.584457 0.089993 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8564(3) 0.7125(2) 0.13703(18) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.801151 0.767172 0.103682 0.034 Uiso 1 1 calc R U . . .
H2B H 0.879472 0.744063 0.192736 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9759(2) 0.5789(2) 0.10336(14) 0.0213(5) Uani 1 1 d . . . . .
C4 C 1.0813(2) 0.5471(2) 0.07994(16) 0.0238(5) Uani 1 1 d . . . . .
H4 H 1.129037 0.607587 0.066800 0.029 Uiso 1 1 calc R U . . .
C5 C 1.1163(3) 0.4355(3) 0.07559(16) 0.0226(6) Uani 1 1 d . . . . .
C6 C 1.2270(3) 0.3942(3) 0.05840(17) 0.0277(6) Uani 1 1 d . . . . .
C7 C 1.3194(3) 0.4537(4) 0.03872(19) 0.0347(8) Uani 1 1 d . . . . .
H7 H 1.319510 0.536381 0.034266 0.042 Uiso 1 1 calc R U . . .
C8 C 1.4120(3) 0.3864(4) 0.0258(2) 0.0446(10) Uani 1 1 d . . . . .
H8 H 1.475952 0.423942 0.010879 0.054 Uiso 1 1 calc R U . . .
C9 C 1.4128(3) 0.2659(4) 0.0342(2) 0.0432(10) Uani 1 1 d . . . . .
H9 H 1.477443 0.223006 0.024980 0.052 Uiso 1 1 calc R U . . .
C10 C 1.3224(3) 0.2069(4) 0.05549(19) 0.0352(8) Uani 1 1 d . . . . .
H10 H 1.324180 0.124576 0.062243 0.042 Uiso 1 1 calc R U . . .
C11 C 1.2277(3) 0.2735(3) 0.06682(17) 0.0270(6) Uani 1 1 d . . . . .
C12 C 1.1184(3) 0.2402(3) 0.08825(17) 0.0230(6) Uani 1 1 d . . . . .
C13 C 1.0841(3) 0.1318(2) 0.10726(17) 0.0258(6) Uani 1 1 d . . . . .
H13 H 1.130466 0.066663 0.099841 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9827(3) 0.1115(2) 0.13755(16) 0.0235(5) Uani 1 1 d . . . . .
C15 C 0.8535(3) -0.0055(2) 0.17705(19) 0.0299(6) Uani 1 1 d . . . . .
H15A H 0.853040 -0.055034 0.225038 0.036 Uiso 1 1 calc R U . . .
H15B H 0.796691 -0.036923 0.130182 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8260(3) 0.1198(2) 0.19343(16) 0.0241(5) Uani 1 1 d . . . . .
H16 H 0.851677 0.135377 0.252858 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7581(2) 0.5679(3) 0.21511(18) 0.0293(6) Uani 1 1 d . . . . .
H17 H 0.711846 0.494207 0.206335 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6760(4) 0.6664(4) 0.2281(3) 0.0485(10) Uani 1 1 d . . . . .
H18A H 0.637684 0.644990 0.272105 0.073 Uiso 1 1 calc R U . . .
H18B H 0.617585 0.678686 0.178130 0.073 Uiso 1 1 calc R U . . .
H18C H 0.720227 0.738494 0.242467 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8537(3) 0.5503(3) 0.28914(18) 0.0384(8) Uani 1 1 d . . . . .
H19A H 0.906051 0.617541 0.295755 0.058 Uiso 1 1 calc R U . . .
H19B H 0.896811 0.479265 0.282521 0.058 Uiso 1 1 calc R U . . .
H19C H 0.820191 0.542722 0.337215 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6983(3) 0.1490(3) 0.16735(17) 0.0259(6) Uani 1 1 d . . . . .
H20 H 0.676143 0.145149 0.106828 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6245(3) 0.0612(3) 0.2019(2) 0.0385(8) Uani 1 1 d . . . . .
H21A H 0.640963 -0.017765 0.185163 0.058 Uiso 1 1 calc R U . . .
H21B H 0.542480 0.079031 0.181452 0.058 Uiso 1 1 calc R U . . .
H21C H 0.642785 0.066149 0.261213 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6749(3) 0.2719(3) 0.1936(2) 0.0346(7) Uani 1 1 d . . . . .
H22A H 0.700147 0.278525 0.252601 0.052 Uiso 1 1 calc R U . . .
H22B H 0.591892 0.288365 0.177692 0.052 Uiso 1 1 calc R U . . .
H22C H 0.717596 0.328063 0.167385 0.052 Uiso 1 1 calc R U . . .
I51 I 0.66200(2) 0.57687(2) -0.52074(2) 0.02547(4) Uani 1 1 d . . . . .
Co51 Co 0.82317(3) 0.59615(3) -0.39029(2) 0.01745(7) Uani 1 1 d . . . . .
O51 O 0.91187(19) 0.94408(18) -0.39095(13) 0.0272(4) Uani 1 1 d . . . . .
O52 O 0.90349(17) 0.27080(17) -0.28750(12) 0.0241(4) Uani 1 1 d . . . . .
N51 N 0.83893(19) 0.7678(2) -0.36950(13) 0.0197(4) Uani 1 1 d . . . . .
N52 N 0.98397(17) 0.5807(2) -0.40004(12) 0.0192(4) Uani 1 1 d . . . . .
N53 N 0.83303(18) 0.44972(19) -0.32480(13) 0.0185(4) Uani 1 1 d . . . . .
C51 C 0.7497(2) 0.8532(2) -0.35791(15) 0.0216(5) Uani 1 1 d . . . . .
H51 H 0.684582 0.851737 -0.406661 0.026 Uiso 1 1 calc R U . . .
C52 C 0.8141(3) 0.9695(3) -0.35572(18) 0.0275(6) Uani 1 1 d . . . . .
H52A H 0.764039 1.029593 -0.387734 0.033 Uiso 1 1 calc R U . . .
H52B H 0.839727 0.997643 -0.299288 0.033 Uiso 1 1 calc R U . . .
C53 C 0.9230(2) 0.8266(2) -0.39048(14) 0.0216(5) Uani 1 1 d . . . . .
C54 C 1.0252(2) 0.7847(3) -0.41286(16) 0.0235(5) Uani 1 1 d . . . . .
H54 H 1.076773 0.840534 -0.427167 0.028 Uiso 1 1 calc R U . . .
C55 C 1.0538(2) 0.6698(3) -0.41505(15) 0.0209(5) Uani 1 1 d . . . . .
C56 C 1.1631(2) 0.6199(3) -0.42733(16) 0.0233(6) Uani 1 1 d . . . . .
C57 C 1.2632(3) 0.6711(3) -0.44175(18) 0.0291(6) Uani 1 1 d . . . . .
H57 H 1.269225 0.753399 -0.446567 0.035 Uiso 1 1 calc R U . . .
C58 C 1.3543(2) 0.5981(3) -0.44890(17) 0.0315(7) Uani 1 1 d . . . . .
H58 H 1.423120 0.630650 -0.459914 0.038 Uiso 1 1 calc R U . . .
C59 C 1.3458(3) 0.4787(3) -0.44018(17) 0.0313(7) Uani 1 1 d . . . . .
H59 H 1.409371 0.430867 -0.445488 0.038 Uiso 1 1 calc R U . . .
C60 C 1.2473(2) 0.4264(3) -0.42388(17) 0.0263(6) Uani 1 1 d . . . . .
H60 H 1.242672 0.344253 -0.417374 0.032 Uiso 1 1 calc R U . . .
C61 C 1.1556(2) 0.4996(3) -0.41749(16) 0.0227(5) Uani 1 1 d . . . . .
C62 C 1.0424(2) 0.4769(3) -0.39721(16) 0.0203(5) Uani 1 1 d . . . . .
C63 C 1.0049(2) 0.3756(2) -0.36997(16) 0.0226(5) Uani 1 1 d . . . . .
H63 H 1.043192 0.305058 -0.378063 0.027 Uiso 1 1 calc R U . . .
C64 C 0.9100(2) 0.3703(2) -0.32946(15) 0.0205(5) Uani 1 1 d . . . . .
C65 C 0.8224(2) 0.2943(2) -0.23593(17) 0.0235(5) Uani 1 1 d . . . . .
H65A H 0.863722 0.309921 -0.179483 0.028 Uiso 1 1 calc R U . . .
H65B H 0.769249 0.227548 -0.236034 0.028 Uiso 1 1 calc R U . . .
C66 C 0.7562(2) 0.4025(2) -0.27352(15) 0.0181(4) Uani 1 1 d . . . . .
H66 H 0.751892 0.459867 -0.229615 0.022 Uiso 1 1 calc R U . . .
C67 C 0.7014(2) 0.8319(3) -0.28232(14) 0.0237(5) Uani 1 1 d . . . . .
H67 H 0.767041 0.834414 -0.233925 0.028 Uiso 1 1 calc R U . . .
C68 C 0.6433(3) 0.7134(3) -0.2847(2) 0.0319(7) Uani 1 1 d . . . . .
H68A H 0.580490 0.708371 -0.332925 0.048 Uiso 1 1 calc R U . . .
H68B H 0.611745 0.703479 -0.235952 0.048 Uiso 1 1 calc R U . . .
H68C H 0.700147 0.651882 -0.286703 0.048 Uiso 1 1 calc R U . . .
C69 C 0.6157(3) 0.9286(3) -0.2735(2) 0.0373(8) Uani 1 1 d . . . . .
H69A H 0.655832 1.003960 -0.266960 0.056 Uiso 1 1 calc R U . . .
H69B H 0.583182 0.913062 -0.225827 0.056 Uiso 1 1 calc R U . . .
H69C H 0.553284 0.930694 -0.322090 0.056 Uiso 1 1 calc R U . . .
C70 C 0.6339(2) 0.3789(2) -0.32298(15) 0.0184(4) Uani 1 1 d . . . . .
H70 H 0.603177 0.453750 -0.349554 0.022 Uiso 1 1 calc R U . . .
C71 C 0.5549(2) 0.3422(3) -0.26665(16) 0.0259(5) Uani 1 1 d . . . . .
H71A H 0.582112 0.267987 -0.240499 0.039 Uiso 1 1 calc R U . . .
H71B H 0.475730 0.332797 -0.298190 0.039 Uiso 1 1 calc R U . . .
H71C H 0.556291 0.402262 -0.225131 0.039 Uiso 1 1 calc R U . . .
C72 C 0.6328(2) 0.2889(3) -0.38982(17) 0.0270(6) Uani 1 1 d . . . . .
H72A H 0.682881 0.315521 -0.425506 0.040 Uiso 1 1 calc R U . . .
H72B H 0.553622 0.279435 -0.421419 0.040 Uiso 1 1 calc R U . . .
H72C H 0.661111 0.213919 -0.365442 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -13 -13 0.0322
1 13 13 0.0442
-1 13 -12 0.0458
1 -13 12 0.0428
15 5 3 0.0460
-16 -2 0 0.0421
9 -12 -12 0.0479
-14 -5 15 0.0586
-14 9 8 0.0517
8 13 8 0.0459
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 I1 101.05(6) . . ?
N2 Co1 I1 120.45(6) . . ?
N2 Co1 N1 92.94(10) . . ?
N2 Co1 N3 92.13(10) . . ?
N3 Co1 I1 107.98(7) . . ?
N3 Co1 N1 142.68(10) . . ?
C3 O1 C2 106.7(2) . . ?
C14 O2 C15 105.9(2) . . ?
C1 N1 Co1 129.09(18) . . ?
C3 N1 Co1 119.41(18) . . ?
C3 N1 C1 107.3(2) . . ?
C5 N2 Co1 124.8(2) . . ?
C5 N2 C12 109.8(2) . . ?
C12 N2 Co1 125.1(2) . . ?
C14 N3 Co1 120.3(2) . . ?
C14 N3 C16 107.1(2) . . ?
C16 N3 Co1 132.05(18) . . ?
N1 C1 H1 108.7 . . ?
N1 C1 C2 102.6(2) . . ?
N1 C1 C17 115.2(2) . . ?
C2 C1 H1 108.7 . . ?
C2 C1 C17 112.7(2) . . ?
C17 C1 H1 108.7 . . ?
O1 C2 C1 104.8(2) . . ?
O1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
O1 C3 C4 114.0(2) . . ?
N1 C3 O1 116.0(2) . . ?
N1 C3 C4 130.0(3) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.4(3) . . ?
C5 C4 H4 118.3 . . ?
N2 C5 C6 108.0(3) . . ?
C4 C5 N2 124.5(3) . . ?
C4 C5 C6 127.5(3) . . ?
C7 C6 C5 131.7(3) . . ?
C7 C6 C11 121.7(3) . . ?
C11 C6 C5 106.5(3) . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.8(4) . . ?
C8 C7 H7 121.6 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 121.4 . . ?
C9 C10 C11 117.2(4) . . ?
C11 C10 H10 121.4 . . ?
C6 C11 C10 121.0(3) . . ?
C6 C11 C12 107.3(3) . . ?
C10 C11 C12 131.7(3) . . ?
N2 C12 C11 108.1(3) . . ?
C13 C12 N2 123.7(3) . . ?
C13 C12 C11 128.1(3) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.3(3) . . ?
C14 C13 H13 118.3 . . ?
O2 C14 C13 115.0(2) . . ?
N3 C14 O2 115.2(3) . . ?
N3 C14 C13 129.7(3) . . ?
O2 C15 H15A 110.9 . . ?
O2 C15 H15B 110.9 . . ?
O2 C15 C16 104.4(2) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
N3 C16 C15 101.7(2) . . ?
N3 C16 H16 108.8 . . ?
N3 C16 C20 115.2(2) . . ?
C15 C16 H16 108.8 . . ?
C15 C16 C20 113.3(2) . . ?
C20 C16 H16 108.8 . . ?
C1 C17 H17 107.4 . . ?
C1 C17 C18 109.7(3) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 C1 113.2(2) . . ?
C19 C17 H17 107.4 . . ?
C19 C17 C18 111.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.3 . . ?
C16 C20 C21 111.1(2) . . ?
C16 C20 C22 110.6(2) . . ?
C21 C20 H20 108.3 . . ?
C22 C20 H20 108.3 . . ?
C22 C20 C21 110.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N51 Co51 I51 104.87(6) . . ?
N52 Co51 I51 118.25(6) . . ?
N52 Co51 N51 92.74(10) . . ?
N52 Co51 N53 91.60(9) . . ?
N53 Co51 I51 110.07(6) . . ?
N53 Co51 N51 137.41(9) . . ?
C53 O51 C52 106.5(2) . . ?
C64 O52 C65 106.0(2) . . ?
C51 N51 Co51 128.99(17) . . ?
C53 N51 Co51 120.36(19) . . ?
C53 N51 C51 107.5(2) . . ?
C55 N52 Co51 125.82(19) . . ?
C55 N52 C62 109.4(2) . . ?
C62 N52 Co51 124.68(19) . . ?
C64 N53 Co51 120.81(18) . . ?
C64 N53 C66 107.7(2) . . ?
C66 N53 Co51 131.12(16) . . ?
N51 C51 H51 109.0 . . ?
N51 C51 C52 102.2(2) . . ?
N51 C51 C67 114.2(2) . . ?
C52 C51 H51 109.0 . . ?
C67 C51 H51 109.0 . . ?
C67 C51 C52 113.1(2) . . ?
O51 C52 C51 104.7(2) . . ?
O51 C52 H52A 110.8 . . ?
O51 C52 H52B 110.8 . . ?
C51 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
O51 C53 C54 114.9(2) . . ?
N51 C53 O51 115.8(2) . . ?
N51 C53 C54 129.4(3) . . ?
C53 C54 H54 117.9 . . ?
C55 C54 C53 124.2(3) . . ?
C55 C54 H54 117.9 . . ?
N52 C55 C56 108.7(2) . . ?
C54 C55 N52 123.5(3) . . ?
C54 C55 C56 127.6(3) . . ?
C57 C56 C55 132.1(3) . . ?
C57 C56 C61 121.1(3) . . ?
C61 C56 C55 106.7(3) . . ?
C56 C57 H57 121.1 . . ?
C56 C57 C58 117.9(3) . . ?
C58 C57 H57 121.1 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.8(3) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 119.0 . . ?
C58 C59 C60 122.1(3) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 121.4 . . ?
C59 C60 C61 117.1(3) . . ?
C61 C60 H60 121.4 . . ?
C56 C61 C62 106.6(3) . . ?
C60 C61 C56 121.0(3) . . ?
C60 C61 C62 132.3(3) . . ?
N52 C62 C61 108.4(2) . . ?
C63 C62 N52 123.7(2) . . ?
C63 C62 C61 127.4(3) . . ?
C62 C63 H63 118.6 . . ?
C62 C63 C64 122.9(3) . . ?
C64 C63 H63 118.6 . . ?
O52 C64 C63 115.0(2) . . ?
N53 C64 O52 116.0(2) . . ?
N53 C64 C63 128.9(2) . . ?
O52 C65 H65A 110.9 . . ?
O52 C65 H65B 110.9 . . ?
O52 C65 C66 104.3(2) . . ?
H65A C65 H65B 108.9 . . ?
C66 C65 H65A 110.9 . . ?
C66 C65 H65B 110.9 . . ?
N53 C66 C65 102.4(2) . . ?
N53 C66 H66 109.1 . . ?
N53 C66 C70 111.8(2) . . ?
C65 C66 H66 109.1 . . ?
C65 C66 C70 115.0(2) . . ?
C70 C66 H66 109.1 . . ?
C51 C67 H67 108.4 . . ?
C51 C67 C69 109.9(2) . . ?
C68 C67 C51 111.7(2) . . ?
C68 C67 H67 108.4 . . ?
C68 C67 C69 110.1(3) . . ?
C69 C67 H67 108.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 107.6 . . ?
C71 C70 C66 110.0(2) . . ?
C71 C70 H70 107.6 . . ?
C72 C70 C66 112.3(2) . . ?
C72 C70 H70 107.6 . . ?
C72 C70 C71 111.4(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Co1 2.6197(3) . ?
Co1 N1 1.999(2) . ?
Co1 N2 1.954(2) . ?
Co1 N3 1.997(2) . ?
O1 C2 1.438(4) . ?
O1 C3 1.350(3) . ?
O2 C14 1.361(3) . ?
O2 C15 1.445(4) . ?
N1 C1 1.486(3) . ?
N1 C3 1.306(3) . ?
N2 C5 1.372(4) . ?
N2 C12 1.374(4) . ?
N3 C14 1.303(4) . ?
N3 C16 1.496(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.527(4) . ?
C1 C17 1.533(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.434(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.350(4) . ?
C5 C6 1.479(4) . ?
C6 C7 1.388(5) . ?
C6 C11 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(4) . ?
C11 C12 1.465(4) . ?
C12 C13 1.366(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(4) . ?
C16 H16 1.0000 . ?
C16 C20 1.518(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.535(4) . ?
C17 C19 1.509(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.527(4) . ?
C20 C22 1.519(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
I51 Co51 2.5966(3) . ?
Co51 N51 2.000(2) . ?
Co51 N52 1.953(2) . ?
Co51 N53 1.999(2) . ?
O51 C52 1.440(4) . ?
O51 C53 1.352(3) . ?
O52 C64 1.353(3) . ?
O52 C65 1.452(3) . ?
N51 C51 1.483(3) . ?
N51 C53 1.311(3) . ?
N52 C55 1.370(4) . ?
N52 C62 1.372(4) . ?
N53 C64 1.301(3) . ?
N53 C66 1.484(3) . ?
C51 H51 1.0000 . ?
C51 C52 1.532(4) . ?
C51 C67 1.525(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.426(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.362(4) . ?
C55 C56 1.469(4) . ?
C56 C57 1.389(4) . ?
C56 C61 1.394(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(4) . ?
C61 C62 1.474(4) . ?
C62 C63 1.358(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.436(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.530(4) . ?
C66 H66 1.0000 . ?
C66 C70 1.533(4) . ?
C67 H67 1.0000 . ?
C67 C68 1.519(5) . ?
C67 C69 1.530(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.528(3) . ?
C70 C72 1.526(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
. . . . . ?
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 C1 C2 -168.14(18) . . . . ?
Co1 N1 C1 C17 69.0(3) . . . . ?
Co1 N1 C3 O1 162.30(17) . . . . ?
Co1 N1 C3 C4 -17.5(4) . . . . ?
Co1 N2 C5 C4 11.9(4) . . . . ?
Co1 N2 C5 C6 -170.08(17) . . . . ?
Co1 N2 C12 C11 170.36(17) . . . . ?
Co1 N2 C12 C13 -12.0(4) . . . . ?
Co1 N3 C14 O2 -166.40(18) . . . . ?
Co1 N3 C14 C13 15.8(4) . . . . ?
Co1 N3 C16 C15 152.8(2) . . . . ?
Co1 N3 C16 C20 29.9(3) . . . . ?
O1 C3 C4 C5 -178.7(2) . . . . ?
O2 C15 C16 N3 23.4(3) . . . . ?
O2 C15 C16 C20 147.6(2) . . . . ?
N1 C1 C2 O1 15.8(3) . . . . ?
N1 C1 C17 C18 170.5(3) . . . . ?
N1 C1 C17 C19 45.4(4) . . . . ?
N1 C3 C4 C5 1.1(4) . . . . ?
N2 C5 C6 C7 178.4(3) . . . . ?
N2 C5 C6 C11 -2.7(3) . . . . ?
N2 C12 C13 C14 -5.8(4) . . . . ?
N3 C16 C20 C21 167.9(2) . . . . ?
N3 C16 C20 C22 -69.5(3) . . . . ?
C1 N1 C3 O1 3.3(3) . . . . ?
C1 N1 C3 C4 -176.5(2) . . . . ?
C2 O1 C3 N1 7.5(3) . . . . ?
C2 O1 C3 C4 -172.6(2) . . . . ?
C2 C1 C17 C18 53.2(3) . . . . ?
C2 C1 C17 C19 -71.9(3) . . . . ?
C3 O1 C2 C1 -14.5(3) . . . . ?
C3 N1 C1 C2 -11.9(3) . . . . ?
C3 N1 C1 C17 -134.8(2) . . . . ?
C3 C4 C5 N2 2.7(4) . . . . ?
C3 C4 C5 C6 -174.9(3) . . . . ?
C4 C5 C6 C7 -3.7(5) . . . . ?
C4 C5 C6 C11 175.2(3) . . . . ?
C5 N2 C12 C11 -3.6(3) . . . . ?
C5 N2 C12 C13 174.0(3) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C5 C6 C11 C10 -179.1(3) . . . . ?
C5 C6 C11 C12 0.5(3) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C6 C11 C12 N2 1.9(3) . . . . ?
C6 C11 C12 C13 -175.7(3) . . . . ?
C7 C6 C11 C10 -0.1(5) . . . . ?
C7 C6 C11 C12 179.5(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C6 -1.3(5) . . . . ?
C9 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 N2 -178.6(3) . . . . ?
C10 C11 C12 C13 3.9(5) . . . . ?
C11 C6 C7 C8 1.5(5) . . . . ?
C11 C12 C13 C14 171.4(3) . . . . ?
C12 N2 C5 C4 -174.1(3) . . . . ?
C12 N2 C5 C6 3.9(3) . . . . ?
C12 C13 C14 O2 -174.6(3) . . . . ?
C12 C13 C14 N3 3.2(5) . . . . ?
C14 O2 C15 C16 -20.9(3) . . . . ?
C14 N3 C16 C15 -18.2(3) . . . . ?
C14 N3 C16 C20 -141.2(2) . . . . ?
C15 O2 C14 N3 10.0(3) . . . . ?
C15 O2 C14 C13 -171.9(2) . . . . ?
C15 C16 C20 C21 51.3(3) . . . . ?
C15 C16 C20 C22 173.9(2) . . . . ?
C16 N3 C14 O2 5.9(3) . . . . ?
C16 N3 C14 C13 -171.9(3) . . . . ?
C17 C1 C2 O1 140.3(2) . . . . ?
Co51 N51 C51 C52 -173.05(18) . . . . ?
Co51 N51 C51 C67 64.5(3) . . . . ?
Co51 N51 C53 O51 165.72(16) . . . . ?
Co51 N51 C53 C54 -14.4(4) . . . . ?
Co51 N52 C55 C54 10.5(4) . . . . ?
Co51 N52 C55 C56 -173.39(16) . . . . ?
Co51 N52 C62 C61 172.59(16) . . . . ?
Co51 N52 C62 C63 -14.9(4) . . . . ?
Co51 N53 C64 O52 -175.07(17) . . . . ?
Co51 N53 C64 C63 8.3(4) . . . . ?
Co51 N53 C66 C65 -174.87(18) . . . . ?
Co51 N53 C66 C70 61.5(3) . . . . ?
O51 C53 C54 C55 178.9(2) . . . . ?
O52 C65 C66 N53 -18.0(3) . . . . ?
O52 C65 C66 C70 103.5(2) . . . . ?
N51 C51 C52 O51 17.8(3) . . . . ?
N51 C51 C67 C68 -60.9(3) . . . . ?
N51 C51 C67 C69 176.7(2) . . . . ?
N51 C53 C54 C55 -0.9(4) . . . . ?
N52 C55 C56 C57 -177.8(3) . . . . ?
N52 C55 C56 C61 -1.1(3) . . . . ?
N52 C62 C63 C64 -10.2(4) . . . . ?
N53 C66 C70 C71 -174.3(2) . . . . ?
N53 C66 C70 C72 61.0(3) . . . . ?
C51 N51 C53 O51 4.1(3) . . . . ?
C51 N51 C53 C54 -176.1(2) . . . . ?
C52 O51 C53 N51 8.1(3) . . . . ?
C52 O51 C53 C54 -171.7(2) . . . . ?
C52 C51 C67 C68 -177.2(2) . . . . ?
C52 C51 C67 C69 60.3(3) . . . . ?
C53 O51 C52 C51 -16.1(3) . . . . ?
C53 N51 C51 C52 -13.6(3) . . . . ?
C53 N51 C51 C67 -136.0(2) . . . . ?
C53 C54 C55 N52 3.6(4) . . . . ?
C53 C54 C55 C56 -171.7(3) . . . . ?
C54 C55 C56 C57 -1.9(5) . . . . ?
C54 C55 C56 C61 174.8(3) . . . . ?
C55 N52 C62 C61 -4.2(3) . . . . ?
C55 N52 C62 C63 168.3(3) . . . . ?
C55 C56 C57 C58 178.5(3) . . . . ?
C55 C56 C61 C60 -178.8(2) . . . . ?
C55 C56 C61 C62 -1.4(3) . . . . ?
C56 C57 C58 C59 -1.3(4) . . . . ?
C56 C61 C62 N52 3.4(3) . . . . ?
C56 C61 C62 C63 -168.7(3) . . . . ?
C57 C56 C61 C60 -1.7(4) . . . . ?
C57 C56 C61 C62 175.8(2) . . . . ?
C57 C58 C59 C60 -0.1(4) . . . . ?
C58 C59 C60 C61 0.7(4) . . . . ?
C59 C60 C61 C56 0.2(4) . . . . ?
C59 C60 C61 C62 -176.5(3) . . . . ?
C60 C61 C62 N52 -179.6(3) . . . . ?
C60 C61 C62 C63 8.3(5) . . . . ?
C61 C56 C57 C58 2.2(4) . . . . ?
C61 C62 C63 C64 160.9(3) . . . . ?
C62 N52 C55 C54 -172.8(3) . . . . ?
C62 N52 C55 C56 3.3(3) . . . . ?
C62 C63 C64 O52 -162.9(2) . . . . ?
C62 C63 C64 N53 13.7(5) . . . . ?
C64 O52 C65 C66 17.8(3) . . . . ?
C64 N53 C66 C65 12.3(3) . . . . ?
C64 N53 C66 C70 -111.4(2) . . . . ?
C65 O52 C64 N53 -11.0(3) . . . . ?
C65 O52 C64 C63 166.1(2) . . . . ?
C65 C66 C70 C71 69.5(3) . . . . ?
C65 C66 C70 C72 -55.2(3) . . . . ?
C66 N53 C64 O52 -1.3(3) . . . . ?
C66 N53 C64 C63 -178.0(3) . . . . ?
C67 C51 C52 O51 141.0(2) . . . . ?
