#------------------------------------------------------------------------------
#$Date: 2025-06-02 21:20:34 +0300 (Mon, 02 Jun 2025) $
#$Revision: 299904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571885.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_1571885
loop_
_publ_author_name
'Pandey, Sachchida Nand'
'Sengupta, Arunava'
'Bera, Rajib'
'Ali, Sohel'
'Yadav, Somnath'
_publ_section_title
;
 A sugar-derived ligand for room temperature aerial oxidation or
 non-aqueous Markovnikov hydration of styrenes using a preformed or in
 situ generated Co complex
;
_journal_issue                   16
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4487
_journal_page_last               4495
_journal_paper_doi               10.1039/D4CY00522H
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C49 H62 Co N2 O5'
_chemical_formula_sum            'C49 H62 Co N2 O5'
_chemical_formula_weight         817.93
_chemical_name_common            Co(II)-RibN2
_chemical_name_systematic        8
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-07 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                101.429(3)
_cell_angle_beta                 106.498(4)
_cell_angle_gamma                92.924(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4614(6)
_cell_length_b                   12.9693(5)
_cell_length_c                   15.9143(6)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5980
_cell_measurement_theta_min      2.3330
_cell_volume                     2208.70(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  37.00   1.00   65.00    --   14.69  77.00   0.00   45
  2  ω     27.00  54.00   1.00   65.00    --   14.69 -99.00-120.00   27
  3  ω      8.00  34.00   1.00   65.00    --   14.69  77.00  90.00   26
  4  ω    -29.00  34.00   1.00   65.00    --   14.69 -77.00  30.00   63
  5  ω    -50.00  25.00   1.00   65.00    --   14.69 -57.00 150.00   75
  6  ω     -2.00  80.00   1.00   65.00    --   14.69  57.00 -90.00   82
  7  ω    -29.00  50.00   1.00   65.00    --  -16.64  57.00 120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0636056000
_diffrn_orient_matrix_UB_12      -0.0015778000
_diffrn_orient_matrix_UB_13      0.0061904000
_diffrn_orient_matrix_UB_21      0.0079932000
_diffrn_orient_matrix_UB_22      0.0557326000
_diffrn_orient_matrix_UB_23      0.0051363000
_diffrn_orient_matrix_UB_31      0.0105500000
_diffrn_orient_matrix_UB_32      0.0067696000
_diffrn_orient_matrix_UB_33      0.0469906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17333
_diffrn_reflns_point_group_measured_fraction_full 0.715
_diffrn_reflns_point_group_measured_fraction_max 0.715
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.869
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             873
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2541 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         11148
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0395
_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)+(0.0462P)²+0.1346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.431
_reflns_Friedel_fraction_full    0.430
_reflns_Friedel_fraction_max     0.430
_reflns_number_gt                9626
_reflns_number_total             11148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cy00522h2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
          Adding full bibliography for 1571885.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C98 H123 Co2 N4 O10'
_cod_original_formula_weight         1634.86
_cod_original_formula_moiety         'C49 H62 Co N2 O5, C49 H61 Co N2 O5'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2208.70(17)
_cod_database_code               1571885
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C49 H62 N2 Co O5'
_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.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.925
_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. Uiso/Uaniso restraints and constraints
Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C96)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C97) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C96) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
3.a Ternary CH refined with riding coordinates:
 C18(H18), C69(H69), C20(H20), C16(H16), C67(H67), C65(H65), C19(H19), C68(H68)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C43(H43A,H43B), C93(H93A,H93B), C36(H36A,H36B), C86(H86A,H86B)
3.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C72(H72), C15(H15), C7(H7), C45(H45), C62(H62), C64(H64), C79(H79),
 C23(H23), C70(H70), C39(H39), C21(H21), C91(H91), C38(H38), C49(H49), C41(H41),
  C13(H13), C40(H40), C66(H66), C46(H46), C90(H90), C92(H92), C29(H29),
 C89(H89), C47(H47), C100(H100), C88(H88), C48(H48), C42(H42), C97(H97),
 C96(H96), C95(H95), C99(H99)
3.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C83(H83A,H83B,H83C), C60(H60A,H60B,
 H60C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C76(H76A,H76B,H76C), C84(H84A,H84B,H84C), C61(H61A,H61B,H61C),
 C77(H77A,H77B,H77C), C54(H54A,H54B,H54C), C82(H82A,H82B,H82C), C26(H26A,H26B,
 H26C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C53(H53A,H53B,H53C), C74(H74A,
 H74B,H74C), C12(H12A,H12B,H12C), C6(H6A,H6B,H6C), C27(H27A,H27B,H27C),
 C34(H34A,H34B,H34C), C28(H28A,H28B,H28C)
;
_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 1.660
_oxdiff_exptl_absorpt_empirical_full_min 0.721
loop_
_space_group_symop_operation_xyz
'x, y, 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
Co1 Co 0.92118(5) 0.50316(4) 0.63965(3) 0.03204(18) Uani 1 1 d . . . . .
Co2 Co 0.10380(5) 0.49374(4) 0.41598(3) 0.03001(18) Uani 1 1 d . . . . .
C85 C -0.0409(5) 0.6473(5) 0.3396(4) 0.0318(14) Uani 1 1 d . . . . .
O6 O 0.0788(4) 0.3727(3) 0.3275(2) 0.0368(10) Uani 1 1 d . . . . .
O1 O 1.0258(4) 0.4439(3) 0.7234(2) 0.0362(10) Uani 1 1 d . . . . .
N3 N 0.1988(4) 0.4328(4) 0.5048(3) 0.0314(11) Uani 1 1 d . . . . .
C63 C 0.2062(5) 0.2635(5) 0.4101(3) 0.0312(13) Uani 1 1 d . . . . .
N1 N 0.9094(4) 0.3892(4) 0.5443(3) 0.0310(12) Uani 1 1 d . . . . .
O10 O 0.3625(4) 0.6220(3) 0.4983(2) 0.0471(10) Uani 1 1 d . . . . .
C81 C -0.1302(6) 0.6136(5) 0.1655(4) 0.0467(17) Uani 1 1 d . . . . .
C78 C -0.1953(6) 0.9497(5) 0.3647(4) 0.0436(15) Uani 1 1 d . . . . .
C8 C 1.1648(5) 0.1513(4) 0.6921(4) 0.0351(14) Uani 1 1 d . . . . .
O3 O 0.6764(4) 0.2522(3) 0.3955(2) 0.0510(9) Uani 1 1 d . . . . .
O2 O 0.9496(4) 0.6265(3) 0.7274(2) 0.0399(11) Uani 1 1 d . . . . .
C56 C 0.1491(5) 0.1078(4) 0.2556(4) 0.0363(14) Uani 1 1 d . . . . .
H56 H 0.127389 0.053999 0.203940 0.044 Uiso 1 1 calc R U . . .
C57 C 0.2311(5) 0.0874(5) 0.3331(4) 0.0368(14) Uani 1 1 d . . . . .
O5 O 0.6747(3) 0.3711(3) 0.5705(2) 0.0424(10) Uani 1 1 d . . . . .
O7 O 0.0060(4) 0.5564(3) 0.3293(2) 0.0360(10) Uani 1 1 d . . . . .
C50 C 0.1262(5) 0.2818(5) 0.3294(4) 0.0326(14) Uani 1 1 d . . . . .
O8 O 0.4453(3) 0.5237(3) 0.6511(2) 0.0472(9) Uani 1 1 d . . . . .
C72 C -0.0760(5) 0.8093(5) 0.4329(4) 0.0393(16) Uani 1 1 d . . . . .
H72 H -0.064752 0.851132 0.489908 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0463(5) 0.2820(5) 0.6285(3) 0.0331(14) Uani 1 1 d . . . . .
C15 C 0.9677(5) 0.3063(4) 0.5484(3) 0.0321(14) Uani 1 1 d . . . . .
H15 H 0.957819 0.258097 0.494529 0.039 Uiso 1 1 calc R U . . .
C80 C -0.1094(5) 0.6806(4) 0.2620(3) 0.0337(14) Uani 1 1 d . . . . .
C7 C 1.1828(5) 0.2193(5) 0.7765(4) 0.0382(14) Uani 1 1 d . . . . .
H7 H 1.227488 0.196724 0.826855 0.046 Uiso 1 1 calc R U . . .
C55 C -0.0039(7) 0.1199(5) 0.0839(4) 0.072(2) Uani 1 1 d . . . . .
H55A H 0.073681 0.111187 0.073148 0.108 Uiso 1 1 calc R U . . .
H55B H -0.062286 0.130484 0.030565 0.108 Uiso 1 1 calc R U . . .
H55C H -0.032137 0.057628 0.099845 0.108 Uiso 1 1 calc R U . . .
C18 C 0.5822(5) 0.3138(4) 0.4088(3) 0.0457(14) Uani 1 1 d . . . . .
H18 H 0.518806 0.268828 0.419280 0.055 Uiso 1 1 calc R U . . .
C59 C 0.3287(7) -0.0509(6) 0.2463(4) 0.069(2) Uani 1 1 d . . . . .
H59A H 0.358490 -0.118854 0.244759 0.103 Uiso 1 1 calc R U . . .
H59B H 0.393472 0.001026 0.249397 0.103 Uiso 1 1 calc R U . . .
H59C H 0.262029 -0.054240 0.192828 0.103 Uiso 1 1 calc R U . . .
C51 C 0.0980(5) 0.2010(4) 0.2499(3) 0.0321(13) Uani 1 1 d . . . . .
C52 C 0.0107(6) 0.2163(4) 0.1611(3) 0.0403(14) Uani 1 1 d . . . . .
C71 C -0.0214(5) 0.7143(4) 0.4246(4) 0.0329(14) Uani 1 1 d . . . . .
C45 C 0.5253(6) 0.2940(5) 0.7298(4) 0.0479(15) Uani 1 1 d . . . . .
H45 H 0.460972 0.244970 0.691245 0.057 Uiso 1 1 calc R U . . .
C44 C 0.6064(6) 0.3406(5) 0.6954(4) 0.0442(15) Uani 1 1 d . . . . .
C62 C 0.2578(5) 0.1657(4) 0.4097(4) 0.0338(14) Uani 1 1 d . . . . .
H62 H 0.310809 0.154826 0.462664 0.041 Uiso 1 1 calc R U . . .
C64 C 0.2336(5) 0.3387(4) 0.4928(3) 0.0307(13) Uani 1 1 d . . . . .
H64 H 0.281310 0.318653 0.543555 0.037 Uiso 1 1 calc R U . . .
C79 C -0.1578(5) 0.7761(4) 0.2748(3) 0.0365(14) Uani 1 1 d . . . . .
H79 H -0.201635 0.798340 0.224044 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7386(6) 1.0168(5) 0.7288(4) 0.0481(17) Uani 1 1 d . . . . .
C69 C 0.2237(5) 0.6136(4) 0.5885(3) 0.0340(13) Uani 1 1 d . . . . .
H69 H 0.205266 0.656098 0.640341 0.041 Uiso 1 1 calc R U . . .
C30 C 0.9412(6) 0.8022(5) 0.8020(4) 0.0408(15) Uani 1 1 d . . . . .
C83 C -0.1976(7) 0.5058(6) 0.1567(4) 0.068(2) Uani 1 1 d . . . . .
H83A H -0.150532 0.471459 0.201103 0.101 Uiso 1 1 calc R U . . .
H83B H -0.208443 0.463050 0.097786 0.101 Uiso 1 1 calc R U . . .
H83C H -0.276151 0.514922 0.165516 0.101 Uiso 1 1 calc R U . . .
C17 C 0.7744(5) 0.3118(4) 0.3808(3) 0.0469(13) Uani 1 1 d . . . . .
H17A H 0.743322 0.335617 0.325367 0.056 Uiso 1 1 calc R U . . .
H17B H 0.836551 0.265805 0.373343 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7549(6) 0.8259(5) 0.6516(4) 0.0445(16) Uani 1 1 d . . . . .
H23 H 0.693945 0.832793 0.600782 0.053 Uiso 1 1 calc R U . . .
C70 C 0.0630(6) 0.6952(5) 0.5032(4) 0.0398(15) Uani 1 1 d . . . . .
H70 H 0.075617 0.745363 0.556441 0.048 Uiso 1 1 calc R U . . .
C2 C 1.1396(5) 0.3165(5) 0.7909(3) 0.0360(14) Uani 1 1 d . . . . .
C20 C 0.7359(4) 0.4740(4) 0.4785(3) 0.0362(11) Uani 1 1 d . . . . .
H20 H 0.703076 0.509678 0.429417 0.043 Uiso 1 1 calc R U . . .
C58 C 0.2835(6) -0.0194(5) 0.3301(4) 0.0436(15) Uani 1 1 d . . . . .
N4 N 0.1238(4) 0.6140(4) 0.5068(3) 0.0327(12) Uani 1 1 d . . . . .
C35 C 0.8999(6) 0.7146(5) 0.7253(4) 0.0345(14) Uani 1 1 d . . . . .
C39 C 0.5018(7) 0.1695(6) 0.0188(4) 0.0729(19) Uani 1 1 d . . . . .
H39 H 0.521378 0.140966 -0.033242 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7601(5) 0.6470(5) 0.5725(4) 0.0396(15) Uani 1 1 d . . . . .
H21 H 0.696866 0.660237 0.525734 0.048 Uiso 1 1 calc R U . . .
C37 C 0.4553(6) 0.2513(5) 0.1804(4) 0.0469(16) Uani 1 1 d . . . . .
C16 C 0.8335(5) 0.4076(4) 0.4568(3) 0.0359(13) Uani 1 1 d . . . . .
H16 H 0.885807 0.451344 0.435114 0.043 Uiso 1 1 calc R U . . .
C91 C 0.3365(9) 0.5554(7) 0.2180(5) 0.104(3) Uani 1 1 d . . . . .
H91 H 0.274453 0.511393 0.172047 0.124 Uiso 1 1 calc R U . . .
C60 C 0.1833(7) -0.1048(5) 0.3251(6) 0.074(2) Uani 1 1 d . . . . .
H60A H 0.214708 -0.172195 0.321132 0.111 Uiso 1 1 calc R U . . .
H60B H 0.114834 -0.107493 0.272914 0.111 Uiso 1 1 calc R U . . .
H60C H 0.157361 -0.088255 0.378036 0.111 Uiso 1 1 calc R U . . .
C4 C 1.0410(7) 0.4037(6) 0.9039(4) 0.0599(19) Uani 1 1 d . . . . .
H4A H 0.994321 0.440452 0.861261 0.090 Uiso 1 1 calc R U . . .
H4B H 1.056582 0.445729 0.963610 0.090 Uiso 1 1 calc R U . . .
H4C H 0.995770 0.337084 0.898402 0.090 Uiso 1 1 calc R U . . .
C10 C 1.1149(6) -0.0333(5) 0.6990(4) 0.0603(17) Uani 1 1 d . . . . .
H10A H 1.039677 -0.037500 0.651834 0.090 Uiso 1 1 calc R U . . .
H10B H 1.101861 -0.007287 0.756113 0.090 Uiso 1 1 calc R U . . .
H10C H 1.141744 -0.102430 0.697027 0.090 Uiso 1 1 calc R U . . .
C94 C 0.5661(7) 0.7501(6) 0.8938(4) 0.0606(19) Uani 1 1 d . . . . .
C32 C 1.0003(8) 0.7014(6) 0.9235(4) 0.076(2) Uani 1 1 d . . . . .
H32A H 0.925810 0.716627 0.937248 0.114 Uiso 1 1 calc R U . . .
H32B H 1.061983 0.696135 0.977347 0.114 Uiso 1 1 calc R U . . .
H32C H 0.985836 0.635594 0.880019 0.114 Uiso 1 1 calc R U . . .
C38 C 0.3923(8) 0.1592(6) 0.1249(4) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.334377 0.123003 0.142434 0.097 Uiso 1 1 calc R U . . .
C33 C 1.1591(6) 0.7663(6) 0.8620(5) 0.072(2) Uani 1 1 d . . . . .
H33A H 1.142597 0.702735 0.815706 0.108 Uiso 1 1 calc R U . . .
H33B H 1.220604 0.756742 0.914351 0.108 Uiso 1 1 calc R U . . .
H33C H 1.187928 0.824136 0.840968 0.108 Uiso 1 1 calc R U . . .
O4 O 0.5277(3) 0.3578(3) 0.3349(2) 0.0542(10) Uani 1 1 d . . . . .
C76 C -0.3269(7) 0.9372(6) 0.3062(6) 0.095(3) Uani 1 1 d . . . . .
H76A H -0.376057 0.891444 0.326618 0.143 Uiso 1 1 calc R U . . .
H76B H -0.331459 0.907019 0.245045 0.143 Uiso 1 1 calc R U . . .
H76C H -0.356727 1.005298 0.309819 0.143 Uiso 1 1 calc R U . . .
O9 O 0.4570(3) 0.6947(3) 0.7384(2) 0.0507(10) Uani 1 1 d . . . . .
C49 C 0.7033(6) 0.4106(6) 0.7546(4) 0.058(2) Uani 1 1 d . . . . .
H49 H 0.760574 0.441845 0.733250 0.070 Uiso 1 1 calc R U . . .
C84 C -0.2052(8) 0.6659(6) 0.0932(4) 0.081(3) Uani 1 1 d . . . . .
H84A H -0.284465 0.674207 0.101005 0.122 Uiso 1 1 calc R U . . .
H84B H -0.214466 0.622222 0.034923 0.122 Uiso 1 1 calc R U . . .
H84C H -0.163765 0.734044 0.098184 0.122 Uiso 1 1 calc R U . . .
C41 C 0.5629(6) 0.2638(6) 0.0721(4) 0.0700(19) Uani 1 1 d . . . . .
H41 H 0.618876 0.301558 0.053929 0.084 Uiso 1 1 calc R U . . .
C13 C 1.0979(6) 0.1850(4) 0.6206(4) 0.0372(15) Uani 1 1 d . . . . .
H13 H 1.084952 0.142754 0.563533 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4123(8) 0.1163(6) 0.0407(5) 0.083(2) Uani 1 1 d . . . . .
H40 H 0.366341 0.054913 0.002469 0.100 Uiso 1 1 calc R U . . .
C67 C 0.4533(5) 0.6338(4) 0.6544(3) 0.0479(14) Uani 1 1 d . . . . .
H67 H 0.528868 0.654319 0.641629 0.057 Uiso 1 1 calc R U . . .
C65 C 0.2234(5) 0.4981(4) 0.5975(3) 0.0346(11) Uani 1 1 d . . . . .
H65 H 0.153711 0.481532 0.618520 0.041 Uiso 1 1 calc R U . . .
C61 C 0.3934(6) -0.0167(6) 0.4112(5) 0.0607(19) Uani 1 1 d . . . . .
H61A H 0.368940 -0.002147 0.464844 0.091 Uiso 1 1 calc R U . . .
H61B H 0.455707 0.037686 0.414614 0.091 Uiso 1 1 calc R U . . .
H61C H 0.425105 -0.084020 0.405288 0.091 Uiso 1 1 calc R U . . .
C66 C 0.3380(5) 0.4862(4) 0.6681(3) 0.0413(12) Uani 1 1 d . . . . .
H66 H 0.338230 0.457523 0.717279 0.050 Uiso 1 1 calc R U . . .
C77 C -0.1959(8) 0.9998(6) 0.4588(5) 0.081(3) Uani 1 1 d . . . . .
H77A H -0.238074 1.061802 0.457609 0.121 Uiso 1 1 calc R U . . .
H77B H -0.113169 1.019195 0.497146 0.121 Uiso 1 1 calc R U . . .
H77C H -0.236960 0.950112 0.481367 0.121 Uiso 1 1 calc R U . . .
C54 C -0.1165(6) 0.2325(5) 0.1718(4) 0.0583(18) Uani 1 1 d . . . . .
H54A H -0.169022 0.246907 0.117580 0.088 Uiso 1 1 calc R U . . .
H54B H -0.109283 0.291199 0.221113 0.088 Uiso 1 1 calc R U . . .
H54C H -0.150816 0.169663 0.183405 0.088 Uiso 1 1 calc R U . . .
C82 C -0.0043(7) 0.6023(6) 0.1500(4) 0.068(2) Uani 1 1 d . . . . .
H82A H 0.034369 0.670906 0.152890 0.103 Uiso 1 1 calc R U . . .
H82B H -0.014976 0.557664 0.091893 0.103 Uiso 1 1 calc R U . . .
H82C H 0.046214 0.571381 0.195527 0.103 Uiso 1 1 calc R U . . .
C46 C 0.5380(6) 0.3189(5) 0.8203(4) 0.0612(17) Uani 1 1 d . . . . .
H46 H 0.480985 0.287991 0.842107 0.073 Uiso 1 1 calc R U . . .
C26 C 0.6241(7) 1.0109(6) 0.6462(5) 0.073(2) Uani 1 1 d . . . . .
H26A H 0.648711 1.002144 0.592573 0.109 Uiso 1 1 calc R U . . .
H26B H 0.586390 1.075088 0.653929 0.109 Uiso 1 1 calc R U . . .
H26C H 0.566637 0.951786 0.641099 0.109 Uiso 1 1 calc R U . . .
C87 C 0.4065(6) 0.6558(5) 0.3670(4) 0.0489(17) Uani 1 1 d . . . . .
C24 C 0.7906(5) 0.9096(4) 0.7243(4) 0.0399(15) Uani 1 1 d . . . . .
C90 C 0.4417(9) 0.5814(6) 0.2031(5) 0.095(3) Uani 1 1 d . . . . .
H90 H 0.452776 0.556034 0.147338 0.114 Uiso 1 1 calc R U . . .
C92 C 0.3173(7) 0.5919(7) 0.2993(5) 0.079(3) Uani 1 1 d . . . . .
H92 H 0.242998 0.572669 0.307935 0.095 Uiso 1 1 calc R U . . .
C29 C 0.8848(6) 0.8937(5) 0.7985(4) 0.0433(15) Uani 1 1 d . . . . .
H29 H 0.911009 0.949202 0.848995 0.052 Uiso 1 1 calc R U . . .
C31 C 1.0436(7) 0.7900(5) 0.8855(4) 0.0558(18) Uani 1 1 d . . . . .
C19 C 0.6307(4) 0.4065(4) 0.4900(3) 0.0397(12) Uani 1 1 d . . . . .
H19 H 0.564511 0.450174 0.494646 0.048 Uiso 1 1 calc R U . . .
C43 C 0.5837(5) 0.3164(5) 0.5956(3) 0.0490(15) Uani 1 1 d . . . . .
H43A H 0.582443 0.240791 0.574229 0.059 Uiso 1 1 calc R U . . .
H43B H 0.504066 0.336105 0.566944 0.059 Uiso 1 1 calc R U . . .
C5 C 1.2369(7) 0.4905(5) 0.8942(4) 0.066(2) Uani 1 1 d . . . . .
H5A H 1.315454 0.477042 0.886924 0.099 Uiso 1 1 calc R U . . .
H5B H 1.247979 0.534918 0.952495 0.099 Uiso 1 1 calc R U . . .
H5C H 1.194168 0.525490 0.848698 0.099 Uiso 1 1 calc R U . . .
C93 C 0.5666(7) 0.6851(7) 0.8078(4) 0.084(3) Uani 1 1 d . . . . .
H93A H 0.638459 0.708053 0.792701 0.101 Uiso 1 1 calc R U . . .
H93B H 0.569707 0.611633 0.812081 0.101 Uiso 1 1 calc R U . . .
C11 C 1.2285(8) -0.0009(6) 0.5944(5) 0.082(3) Uani 1 1 d . . . . .
H11A H 1.294372 0.041718 0.587050 0.123 Uiso 1 1 calc R U . . .
H11B H 1.154213 0.001471 0.548273 0.123 Uiso 1 1 calc R U . . .
H11C H 1.247186 -0.072767 0.589884 0.123 Uiso 1 1 calc R U . . .
C9 C 1.2124(6) 0.0418(5) 0.6866(4) 0.0412(15) Uani 1 1 d . . . . .
C73 C -0.1452(5) 0.8418(4) 0.3593(4) 0.0359(14) Uani 1 1 d . . . . .
C53 C 0.0643(6) 0.3123(5) 0.1345(4) 0.0584(18) Uani 1 1 d . . . . .
H53A H 0.143454 0.300200 0.127895 0.088 Uiso 1 1 calc R U . . .
H53B H 0.071976 0.374798 0.180506 0.088 Uiso 1 1 calc R U . . .
H53C H 0.010688 0.321530 0.078665 0.088 Uiso 1 1 calc R U . . .
C89 C 0.5334(7) 0.6462(6) 0.2711(6) 0.084(2) Uani 1 1 d . . . . .
H89 H 0.607701 0.664520 0.262057 0.101 Uiso 1 1 calc R U . . .
C74 C -0.1188(9) 1.0223(6) 0.3320(7) 0.119(4) Uani 1 1 d . . . . .
H74A H -0.127836 0.994353 0.269712 0.178 Uiso 1 1 calc R U . . .
H74B H -0.034289 1.027145 0.366465 0.178 Uiso 1 1 calc R U . . .
H74C H -0.145927 1.091446 0.339236 0.178 Uiso 1 1 calc R U . . .
N2 N 0.7982(4) 0.5547(4) 0.5609(3) 0.0335(11) Uani 1 1 d . . . . .
C47 C 0.6336(7) 0.3884(6) 0.8784(4) 0.071(2) Uani 1 1 d . . . . .
H47 H 0.642511 0.404258 0.939618 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4267(6) 0.2935(6) 0.2668(4) 0.070(2) Uani 1 1 d . . . . .
H36A H 0.358206 0.334925 0.254437 0.084 Uiso 1 1 calc R U . . .
H36B H 0.401916 0.234345 0.289257 0.084 Uiso 1 1 calc R U . . .
C100 C 0.6486(9) 0.8402(8) 0.9325(6) 0.099(3) Uani 1 1 d . U . . .
H100 H 0.706730 0.855570 0.904924 0.119 Uiso 1 1 calc R U . . .
C88 C 0.5143(7) 0.6840(6) 0.3531(5) 0.071(2) Uani 1 1 d . . . . .
H88 H 0.575569 0.728904 0.399099 0.086 Uiso 1 1 calc R U . . .
C86 C 0.3838(7) 0.6999(5) 0.4545(4) 0.074(2) Uani 1 1 d . . . . .
H86A H 0.454222 0.748629 0.493143 0.089 Uiso 1 1 calc R U . . .
H86B H 0.313546 0.739571 0.443515 0.089 Uiso 1 1 calc R U . . .
C12 C 1.3312(7) 0.0408(6) 0.7576(5) 0.078(2) Uani 1 1 d . . . . .
H12A H 1.362252 -0.026018 0.744575 0.117 Uiso 1 1 calc R U . . .
H12B H 1.317614 0.050877 0.815305 0.117 Uiso 1 1 calc R U . . .
H12C H 1.389678 0.096817 0.758106 0.117 Uiso 1 1 calc R U . . .
C6 C 1.2379(7) 0.3315(6) 0.9580(4) 0.068(2) Uani 1 1 d . . . . .
H6A H 1.197145 0.262946 0.952712 0.103 Uiso 1 1 calc R U . . .
H6B H 1.246860 0.374638 1.016476 0.103 Uiso 1 1 calc R U . . .
H6C H 1.317258 0.324050 0.950186 0.103 Uiso 1 1 calc R U . . .
C27 C 0.8330(7) 1.1015(6) 0.7276(6) 0.090(3) Uani 1 1 d . . . . .
H27A H 0.854150 1.083655 0.672703 0.135 Uiso 1 1 calc R U . . .
H27B H 0.904935 1.106351 0.777805 0.135 Uiso 1 1 calc R U . . .
H27C H 0.800160 1.168259 0.731637 0.135 Uiso 1 1 calc R U . . .
C68 C 0.3457(5) 0.6607(4) 0.5835(3) 0.0412(12) Uani 1 1 d . . . . .
H68 H 0.347220 0.737831 0.593800 0.049 Uiso 1 1 calc R U . . .
C3 C 1.1614(6) 0.3844(5) 0.8854(4) 0.0454(16) Uani 1 1 d . . . . .
C48 C 0.7154(7) 0.4344(6) 0.8459(4) 0.068(2) Uani 1 1 d . . . . .
H48 H 0.780321 0.482314 0.885241 0.082 Uiso 1 1 calc R U . . .
C22 C 0.8066(6) 0.7303(5) 0.6508(4) 0.0381(15) Uani 1 1 d . . . . .
C34 C 1.0744(8) 0.8939(6) 0.9602(5) 0.103(3) Uani 1 1 d . . . . .
H34A H 1.096288 0.951972 0.936455 0.155 Uiso 1 1 calc R U . . .
H34B H 1.141637 0.886245 1.009890 0.155 Uiso 1 1 calc R U . . .
H34C H 1.004041 0.907409 0.980367 0.155 Uiso 1 1 calc R U . . .
C28 C 0.6977(8) 1.0462(6) 0.8124(5) 0.085(3) Uani 1 1 d . . . . .
H28A H 0.654166 1.107364 0.809697 0.127 Uiso 1 1 calc R U . . .
H28B H 0.768201 1.061806 0.864703 0.127 Uiso 1 1 calc R U . . .
H28C H 0.645022 0.988108 0.815525 0.127 Uiso 1 1 calc R U . . .
C42 C 0.5413(6) 0.3031(5) 0.1532(4) 0.0607(18) Uani 1 1 d . . . . .
H42 H 0.585848 0.365783 0.190060 0.073 Uiso 1 1 calc R U . . .
C1 C 1.0665(5) 0.3509(5) 0.7144(4) 0.0320(14) Uani 1 1 d . . . . .
C97 C 0.5646(10) 0.8814(9) 1.0442(7) 0.125(2) Uani 1 1 d . U . . .
H97 H 0.554940 0.933232 1.090591 0.150 Uiso 1 1 calc R U . . .
C96 C 0.4917(11) 0.7944(10) 1.0247(8) 0.147(3) Uani 1 1 d . U . . .
H96 H 0.445569 0.777539 1.060654 0.176 Uiso 1 1 calc R U . . .
C95 C 0.4904(8) 0.7246(10) 0.9374(7) 0.139(4) Uani 1 1 d . . . . .
H95 H 0.436181 0.662924 0.913756 0.167 Uiso 1 1 calc R U . . .
C99 C 0.6474(12) 0.9079(10) 1.0105(8) 0.148(3) Uani 1 1 d . U . . .
H99 H 0.702761 0.968608 1.036865 0.178 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'
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_
_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 N1 93.92(18) . . ?
O1 Co1 O2 87.84(17) . . ?
O1 Co1 N2 171.72(19) . . ?
O2 Co1 N1 171.2(2) . . ?
O2 Co1 N2 92.49(19) . . ?
N2 Co1 N1 87.0(2) . . ?
O6 Co2 N3 93.63(18) . . ?
O6 Co2 O7 87.57(16) . . ?
O6 Co2 N4 177.7(2) . . ?
N3 Co2 O7 178.3(2) . . ?
N4 Co2 N3 86.1(2) . . ?
N4 Co2 O7 92.62(18) . . ?
O7 C85 C80 119.1(5) . . ?
O7 C85 C71 122.1(5) . . ?
C71 C85 C80 118.8(5) . . ?
C50 O6 Co2 130.4(3) . . ?
C1 O1 Co1 130.1(3) . . ?
C64 N3 Co2 126.1(4) . . ?
C64 N3 C65 120.0(4) . . ?
C65 N3 Co2 113.6(3) . . ?
C50 C63 C62 119.9(5) . . ?
C64 C63 C50 121.9(6) . . ?
C64 C63 C62 118.2(5) . . ?
C15 N1 Co1 126.2(4) . . ?
C15 N1 C16 121.3(5) . . ?
C16 N1 Co1 112.2(4) . . ?
C86 O10 C68 114.5(4) . . ?
C83 C81 C80 109.0(5) . . ?
C83 C81 C84 108.6(6) . . ?
C83 C81 C82 111.2(6) . . ?
C84 C81 C80 112.5(5) . . ?
C84 C81 C82 107.3(6) . . ?
C82 C81 C80 108.3(5) . . ?
C76 C78 C73 110.4(5) . . ?
C76 C78 C74 108.9(6) . . ?
C77 C78 C76 106.0(6) . . ?
C77 C78 C73 112.3(5) . . ?
C77 C78 C74 110.1(7) . . ?
C74 C78 C73 109.0(6) . . ?
C7 C8 C9 119.7(5) . . ?
C13 C8 C7 116.0(6) . . ?
C13 C8 C9 124.1(5) . . ?
C18 O3 C17 112.7(4) . . ?
C35 O2 Co1 129.8(4) . . ?
C57 C56 H56 117.3 . . ?
C51 C56 H56 117.3 . . ?
C51 C56 C57 125.4(5) . . ?
C56 C57 C58 120.2(5) . . ?
C62 C57 C56 116.6(5) . . ?
C62 C57 C58 123.2(5) . . ?
C19 O5 C43 114.8(4) . . ?
C85 O7 Co2 129.4(3) . . ?
O6 C50 C63 121.1(5) . . ?
O6 C50 C51 120.0(5) . . ?
C51 C50 C63 118.8(6) . . ?
C66 O8 C67 112.3(4) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C73 C72 C71 121.8(5) . . ?
C13 C14 C15 118.3(5) . . ?
C13 C14 C1 120.7(5) . . ?
C1 C14 C15 121.0(6) . . ?
N1 C15 C14 126.2(5) . . ?
N1 C15 H15 116.9 . . ?
C14 C15 H15 116.9 . . ?
C85 C80 C81 122.0(5) . . ?
C79 C80 C85 117.8(5) . . ?
C79 C80 C81 120.2(5) . . ?
C8 C7 H7 117.3 . . ?
C2 C7 C8 125.4(5) . . ?
C2 C7 H7 117.3 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
O3 C18 H18 108.6 . . ?
O3 C18 C19 111.3(4) . . ?
O4 C18 O3 112.9(4) . . ?
O4 C18 H18 108.6 . . ?
O4 C18 C19 106.5(4) . . ?
C19 C18 H18 108.6 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
C56 C51 C50 117.7(5) . . ?
C56 C51 C52 121.4(5) . . ?
C50 C51 C52 120.9(5) . . ?
C55 C52 C51 111.8(5) . . ?
C55 C52 C54 108.0(5) . . ?
C55 C52 C53 107.2(5) . . ?
C51 C52 C53 109.2(5) . . ?
C54 C52 C51 109.8(5) . . ?
C54 C52 C53 110.9(5) . . ?
C85 C71 C72 120.4(5) . . ?
C85 C71 C70 121.8(6) . . ?
C72 C71 C70 117.5(5) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(6) . . ?
C46 C45 H45 119.5 . . ?
C45 C44 C49 118.2(5) . . ?
C45 C44 C43 118.9(5) . . ?
C49 C44 C43 122.9(5) . . ?
C63 C62 H62 119.2 . . ?
C57 C62 C63 121.5(5) . . ?
C57 C62 H62 119.2 . . ?
N3 C64 C63 126.4(5) . . ?
N3 C64 H64 116.8 . . ?
C63 C64 H64 116.8 . . ?
C80 C79 H79 117.8 . . ?
C80 C79 C73 124.5(5) . . ?
C73 C79 H79 117.8 . . ?
C24 C25 C26 110.5(5) . . ?
C27 C25 C26 107.8(6) . . ?
C27 C25 C24 110.2(6) . . ?
C27 C25 C28 110.6(6) . . ?
C28 C25 C26 107.2(6) . . ?
C28 C25 C24 110.4(5) . . ?
N4 C69 H69 108.8 . . ?
N4 C69 C65 105.9(4) . . ?
N4 C69 C68 111.3(4) . . ?
C65 C69 H69 108.8 . . ?
C68 C69 H69 108.8 . . ?
C68 C69 C65 113.2(4) . . ?
C35 C30 C31 119.3(5) . . ?
C29 C30 C35 118.2(5) . . ?
C29 C30 C31 122.5(5) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C17 H17A 108.8 . . ?
O3 C17 H17B 108.8 . . ?
O3 C17 C16 113.6(4) . . ?
H17A C17 H17B 107.7 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C24 C23 H23 118.7 . . ?
C24 C23 C22 122.6(6) . . ?
C22 C23 H23 118.7 . . ?
C71 C70 H70 117.3 . . ?
N4 C70 C71 125.5(5) . . ?
N4 C70 H70 117.3 . . ?
C7 C2 C3 121.9(5) . . ?
C7 C2 C1 118.1(5) . . ?
C1 C2 C3 119.8(5) . . ?
C16 C20 H20 108.8 . . ?
C16 C20 C19 111.9(4) . . ?
C19 C20 H20 108.8 . . ?
N2 C20 H20 108.8 . . ?
N2 C20 C16 106.5(4) . . ?
N2 C20 C19 111.9(4) . . ?
C57 C58 C59 111.0(5) . . ?
C60 C58 C57 109.1(5) . . ?
C60 C58 C59 108.5(6) . . ?
C61 C58 C57 112.3(5) . . ?
C61 C58 C59 106.1(5) . . ?
C61 C58 C60 109.7(5) . . ?
C69 N4 Co2 113.5(4) . . ?
C70 N4 Co2 127.0(4) . . ?
C70 N4 C69 119.5(5) . . ?
O2 C35 C30 119.5(5) . . ?
O2 C35 C22 123.6(5) . . ?
C22 C35 C30 116.9(6) . . ?
C41 C39 H39 119.5 . . ?
C41 C39 C40 121.1(6) . . ?
C40 C39 H39 119.5 . . ?
N2 C21 H21 117.2 . . ?
N2 C21 C22 125.6(5) . . ?
C22 C21 H21 117.2 . . ?
C38 C37 C36 119.4(6) . . ?
C38 C37 C42 117.7(7) . . ?
C42 C37 C36 122.9(6) . . ?
N1 C16 C17 118.4(4) . . ?
N1 C16 C20 105.7(4) . . ?
N1 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C20 C16 C17 110.2(4) . . ?
C20 C16 H16 107.4 . . ?
C90 C91 H91 119.1 . . ?
C90 C91 C92 121.7(8) . . ?
C92 C91 H91 119.1 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C100 C94 C93 119.6(8) . . ?
C95 C94 C93 122.1(8) . . ?
C95 C94 C100 118.3(8) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C40 122.3(8) . . ?
C40 C38 H38 118.8 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
C18 O4 C36 115.9(4) . . ?
C78 C76 H76A 109.5 . . ?
C78 C76 H76B 109.5 . . ?
C78 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C67 O9 C93 111.8(5) . . ?
C44 C49 H49 119.9 . . ?
C44 C49 C48 120.2(6) . . ?
C48 C49 H49 119.9 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C39 C41 H41 120.0 . . ?
C39 C41 C42 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C8 C13 C14 122.8(5) . . ?
C8 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C39 C40 C38 117.2(7) . . ?
C39 C40 H40 121.4 . . ?
C38 C40 H40 121.4 . . ?
O8 C67 H67 108.1 . . ?
O8 C67 C68 111.1(4) . . ?
O9 C67 O8 112.9(4) . . ?
O9 C67 H67 108.1 . . ?
O9 C67 C68 108.4(4) . . ?
C68 C67 H67 108.1 . . ?
N3 C65 C69 106.2(4) . . ?
N3 C65 H65 107.5 . . ?
N3 C65 C66 118.2(4) . . ?
C69 C65 H65 107.5 . . ?
C66 C65 C69 109.6(4) . . ?
C66 C65 H65 107.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O8 C66 C65 112.2(4) . . ?
O8 C66 H66 123.9 . . ?
C65 C66 H66 123.9 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(6) . . ?
C47 C46 H46 119.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C92 C87 C88 119.4(7) . . ?
C92 C87 C86 120.1(7) . . ?
C88 C87 C86 120.5(7) . . ?
C23 C24 C25 125.0(5) . . ?
C23 C24 C29 115.4(6) . . ?
C29 C24 C25 119.6(5) . . ?
C91 C90 H90 120.4 . . ?
C91 C90 C89 119.1(7) . . ?
C89 C90 H90 120.4 . . ?
C91 C92 H92 120.0 . . ?
C87 C92 C91 119.9(8) . . ?
C87 C92 H92 120.0 . . ?
C30 C29 C24 125.1(5) . . ?
C30 C29 H29 117.4 . . ?
C24 C29 H29 117.4 . . ?
C30 C31 C34 110.8(5) . . ?
C32 C31 C30 109.2(6) . . ?
C32 C31 C34 107.9(6) . . ?
C33 C31 C30 110.9(5) . . ?
C33 C31 C32 110.1(6) . . ?
C33 C31 C34 107.8(6) . . ?
O5 C19 C18 111.5(4) . . ?
O5 C19 C20 108.2(4) . . ?
O5 C19 H19 109.1 . . ?
C18 C19 C20 109.9(4) . . ?
C18 C19 H19 109.1 . . ?
C20 C19 H19 109.1 . . ?
O5 C43 C44 112.2(4) . . ?
O5 C43 H43A 109.2 . . ?
O5 C43 H43B 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
C94 C93 H93A 109.8 . . ?
C94 C93 H93B 109.8 . . ?
O9 C93 C94 109.6(6) . . ?
O9 C93 H93A 109.8 . . ?
O9 C93 H93B 109.8 . . ?
H93A C93 H93B 108.2 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C10 C9 C8 106.9(5) . . ?
C10 C9 C11 107.9(6) . . ?
C11 C9 C8 111.2(5) . . ?
C12 C9 C8 113.8(5) . . ?
C12 C9 C10 108.2(5) . . ?
C12 C9 C11 108.5(6) . . ?
C72 C73 C78 123.4(5) . . ?
C72 C73 C79 116.6(5) . . ?
C79 C73 C78 119.7(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C90 C89 H89 120.3 . . ?
C90 C89 C88 119.4(7) . . ?
C88 C89 H89 120.3 . . ?
C78 C74 H74A 109.5 . . ?
C78 C74 H74B 109.5 . . ?
C78 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C20 N2 Co1 112.3(3) . . ?
C21 N2 Co1 128.1(4) . . ?
C21 N2 C20 119.5(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(6) . . ?
C48 C47 H47 120.3 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
O4 C36 C37 113.3(5) . . ?
O4 C36 H36A 108.9 . . ?
O4 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C94 C100 H100 118.9 . . ?
C99 C100 C94 122.2(10) . . ?
C99 C100 H100 118.9 . . ?
C87 C88 C89 120.4(7) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
O10 C86 C87 112.6(5) . . ?
O10 C86 H86A 109.1 . . ?
O10 C86 H86B 109.1 . . ?
C87 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C68 C69 111.6(4) . . ?
O10 C68 C67 107.5(4) . . ?
O10 C68 H68 108.8 . . ?
C69 C68 H68 108.8 . . ?
C67 C68 C69 111.3(4) . . ?
C67 C68 H68 108.8 . . ?
C2 C3 C5 108.9(5) . . ?
C2 C3 C6 111.6(5) . . ?
C4 C3 C2 110.7(5) . . ?
C4 C3 C5 110.7(6) . . ?
C4 C3 C6 108.5(5) . . ?
C6 C3 C5 106.3(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 C49 120.7(7) . . ?
C47 C48 H48 119.7 . . ?
C23 C22 C35 121.7(5) . . ?
C23 C22 C21 118.0(6) . . ?
C35 C22 C21 120.3(6) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C42 C41 121.5(6) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
O1 C1 C14 122.0(5) . . ?
O1 C1 C2 121.0(5) . . ?
C14 C1 C2 116.9(5) . . ?
C96 C97 H97 114.6 . . ?
C99 C97 H97 114.6 . . ?
C99 C97 C96 130.9(13) . . ?
C97 C96 H96 124.0 . . ?
C97 C96 C95 112.1(12) . . ?
C95 C96 H96 124.0 . . ?
C94 C95 C96 120.3(10) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C100 C99 H99 122.4 . . ?
C97 C99 C100 115.1(12) . . ?
C97 C99 H99 122.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.843(4) . ?
Co1 N1 1.865(5) . ?
Co1 O2 1.849(4) . ?
Co1 N2 1.852(4) . ?
Co2 O6 1.838(4) . ?
Co2 N3 1.862(5) . ?
Co2 O7 1.865(4) . ?
Co2 N4 1.859(5) . ?
C85 O7 1.320(7) . ?
C85 C80 1.422(7) . ?
C85 C71 1.407(7) . ?
O6 C50 1.325(7) . ?
O1 C1 1.311(7) . ?
N3 C64 1.298(7) . ?
N3 C65 1.488(5) . ?
C63 C50 1.420(8) . ?
C63 C62 1.427(8) . ?
C63 C64 1.418(7) . ?
N1 C15 1.297(7) . ?
N1 C16 1.490(6) . ?
O10 C86 1.385(6) . ?
O10 C68 1.420(6) . ?
C81 C80 1.553(7) . ?
C81 C83 1.523(9) . ?
C81 C84 1.527(8) . ?
C81 C82 1.541(9) . ?
C78 C76 1.512(9) . ?
C78 C77 1.511(8) . ?
C78 C73 1.535(8) . ?
C78 C74 1.515(9) . ?
C8 C7 1.407(8) . ?
C8 C13 1.345(8) . ?
C8 C9 1.543(8) . ?
O3 C18 1.415(7) . ?
O3 C17 1.431(6) . ?
O2 C35 1.305(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.404(8) . ?
C56 C51 1.376(7) . ?
C57 C62 1.369(7) . ?
C57 C58 1.535(8) . ?
O5 C19 1.413(5) . ?
O5 C43 1.422(6) . ?
C50 C51 1.419(7) . ?
O8 C67 1.416(6) . ?
O8 C66 1.415(6) . ?
C72 H72 0.9300 . ?
C72 C71 1.410(8) . ?
C72 C73 1.371(8) . ?
C14 C15 1.439(7) . ?
C14 C13 1.415(8) . ?
C14 C1 1.428(7) . ?
C15 H15 0.9300 . ?
C80 C79 1.385(8) . ?
C7 H7 0.9300 . ?
C7 C2 1.378(8) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C52 1.533(8) . ?
C18 H18 0.9800 . ?
C18 O4 1.409(6) . ?
C18 C19 1.527(6) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C58 1.554(8) . ?
C51 C52 1.539(7) . ?
C52 C54 1.536(8) . ?
C52 C53 1.544(8) . ?
C71 C70 1.421(8) . ?
C45 H45 0.9300 . ?
C45 C44 1.374(8) . ?
C45 C46 1.376(8) . ?
C44 C49 1.382(8) . ?
C44 C43 1.499(7) . ?
C62 H62 0.9300 . ?
C64 H64 0.9300 . ?
C79 H79 0.9300 . ?
C79 C73 1.406(7) . ?
C25 C26 1.557(9) . ?
C25 C24 1.537(8) . ?
C25 C27 1.509(9) . ?
C25 C28 1.518(9) . ?
C69 H69 0.9800 . ?
C69 N4 1.470(6) . ?
C69 C65 1.532(6) . ?
C69 C68 1.526(7) . ?
C30 C35 1.439(7) . ?
C30 C29 1.383(8) . ?
C30 C31 1.545(8) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.523(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(8) . ?
C23 C22 1.401(8) . ?
C70 H70 0.9300 . ?
C70 N4 1.294(7) . ?
C2 C3 1.530(7) . ?
C2 C1 1.434(7) . ?
C20 H20 0.9800 . ?
C20 C16 1.521(7) . ?
C20 C19 1.528(7) . ?
C20 N2 1.474(6) . ?
C58 C60 1.528(8) . ?
C58 C61 1.519(8) . ?
C35 C22 1.409(8) . ?
C39 H39 0.9300 . ?
C39 C41 1.367(9) . ?
C39 C40 1.370(10) . ?
C21 H21 0.9300 . ?
C21 N2 1.291(7) . ?
C21 C22 1.427(8) . ?
C37 C38 1.363(8) . ?
C37 C36 1.509(8) . ?
C37 C42 1.378(8) . ?
C16 H16 0.9800 . ?
C91 H91 0.9300 . ?
C91 C90 1.333(11) . ?
C91 C92 1.369(10) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.513(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.526(8) . ?
C94 C93 1.460(9) . ?
C94 C100 1.382(10) . ?
C94 C95 1.322(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.524(9) . ?
C38 H38 0.9300 . ?
C38 C40 1.432(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C31 1.505(10) . ?
O4 C36 1.428(6) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
O9 C67 1.399(6) . ?
O9 C93 1.447(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.389(8) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.385(8) . ?
C13 H13 0.9300 . ?
C40 H40 0.9300 . ?
C67 H67 0.9800 . ?
C67 C68 1.525(7) . ?
C65 H65 0.9800 . ?
C65 C66 1.504(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C66 H66 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C47 1.364(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C87 C92 1.352(9) . ?
C87 C88 1.360(9) . ?
C87 C86 1.496(8) . ?
C24 C29 1.414(8) . ?
C90 H90 0.9300 . ?
C90 C89 1.373(10) . ?
C92 H92 0.9300 . ?
C29 H29 0.9300 . ?
C31 C34 1.560(8) . ?
C19 H19 0.9800 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C3 1.548(9) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C9 1.529(8) . ?
C9 C12 1.505(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C89 H89 0.9300 . ?
C89 C88 1.383(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.357(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C100 H100 0.9300 . ?
C100 C99 1.375(13) . ?
C88 H88 0.9300 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C3 1.541(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C68 H68 0.9800 . ?
C48 H48 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C42 H42 0.9300 . ?
C97 H97 0.9300 . ?
C97 C96 1.298(13) . ?
C97 C99 1.279(13) . ?
C96 H96 0.9300 . ?
C96 C95 1.496(14) . ?
C95 H95 0.9300 . ?
C99 H99 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C14 9.2(8) . . . . ?
Co1 O1 C1 C2 -174.4(4) . . . . ?
Co1 N1 C15 C14 4.8(8) . . . . ?
Co1 N1 C16 C17 -156.8(4) . . . . ?
Co1 N1 C16 C20 -32.9(5) . . . . ?
Co1 O2 C35 C30 -177.5(4) . . . . ?
Co1 O2 C35 C22 2.2(9) . . . . ?
Co2 O6 C50 C63 3.4(8) . . . . ?
Co2 O6 C50 C51 -176.2(4) . . . . ?
Co2 N3 C64 C63 -0.2(8) . . . . ?
Co2 N3 C65 C69 -29.6(5) . . . . ?
Co2 N3 C65 C66 -153.1(4) . . . . ?
C85 C80 C79 C73 -0.8(9) . . . . ?
C85 C71 C70 N4 -4.3(10) . . . . ?
O6 Co2 N3 C64 4.8(5) . . . . ?
O6 Co2 N3 C65 -168.9(3) . . . . ?
O6 Co2 O7 C85 169.0(5) . . . . ?
O6 C50 C51 C56 -179.6(5) . . . . ?
O6 C50 C51 C52 -1.2(8) . . . . ?
O1 Co1 N1 C15 -3.1(5) . . . . ?
O1 Co1 N1 C16 -176.9(3) . . . . ?
O1 Co1 O2 C35 -174.8(5) . . . . ?
N3 Co2 O6 C50 -6.6(5) . . . . ?
N3 Co2 N4 C69 16.2(4) . . . . ?
N3 Co2 N4 C70 -166.3(6) . . . . ?
N3 C65 C66 O8 67.2(5) . . . . ?
C63 C50 C51 C56 0.8(8) . . . . ?
C63 C50 C51 C52 179.3(5) . . . . ?
N1 Co1 O1 C1 -3.9(5) . . . . ?
N1 Co1 N2 C20 14.5(3) . . . . ?
N1 Co1 N2 C21 -169.2(5) . . . . ?
C81 C80 C79 C73 179.3(5) . . . . ?
C8 C7 C2 C3 178.8(5) . . . . ?
C8 C7 C2 C1 2.3(9) . . . . ?
O3 C18 O4 C36 88.5(6) . . . . ?
O3 C18 C19 O5 -63.4(5) . . . . ?
O3 C18 C19 C20 56.5(5) . . . . ?
O3 C17 C16 N1 70.7(6) . . . . ?
O3 C17 C16 C20 -51.1(5) . . . . ?
O2 Co1 O1 C1 -175.2(5) . . . . ?
O2 Co1 N2 C20 -174.4(3) . . . . ?
O2 Co1 N2 C21 2.0(5) . . . . ?
O2 C35 C22 C23 179.3(6) . . . . ?
O2 C35 C22 C21 0.8(9) . . . . ?
C56 C57 C62 C63 -1.0(8) . . . . ?
C56 C57 C58 C59 46.5(8) . . . . ?
C56 C57 C58 C60 -73.0(7) . . . . ?
C56 C57 C58 C61 165.1(5) . . . . ?
C56 C51 C52 C55 -2.9(8) . . . . ?
C56 C51 C52 C54 116.9(6) . . . . ?
C56 C51 C52 C53 -121.3(6) . . . . ?
C57 C56 C51 C50 -2.8(9) . . . . ?
C57 C56 C51 C52 178.8(5) . . . . ?
O7 Co2 O6 C50 174.7(5) . . . . ?
O7 Co2 N4 C69 -165.0(4) . . . . ?
O7 Co2 N4 C70 12.5(5) . . . . ?
O7 C85 C80 C81 -0.2(8) . . . . ?
O7 C85 C80 C79 179.9(5) . . . . ?
O7 C85 C71 C72 -178.2(5) . . . . ?
O7 C85 C71 C70 8.5(9) . . . . ?
C50 C63 C62 C57 -0.8(8) . . . . ?
C50 C63 C64 N3 -5.1(9) . . . . ?
C50 C51 C52 C55 178.7(5) . . . . ?
C50 C51 C52 C54 -61.5(6) . . . . ?
C50 C51 C52 C53 60.3(7) . . . . ?
O8 C67 C68 O10 -71.1(5) . . . . ?
O8 C67 C68 C69 51.4(6) . . . . ?
C72 C71 C70 N4 -177.8(6) . . . . ?
C15 N1 C16 C17 29.1(7) . . . . ?
C15 N1 C16 C20 153.1(5) . . . . ?
C15 C14 C13 C8 -174.8(5) . . . . ?
C15 C14 C1 O1 -7.5(8) . . . . ?
C15 C14 C1 C2 176.0(5) . . . . ?
C80 C85 O7 Co2 177.5(4) . . . . ?
C80 C85 C71 C72 4.3(8) . . . . ?
C80 C85 C71 C70 -168.9(5) . . . . ?
C80 C79 C73 C78 175.7(5) . . . . ?
C80 C79 C73 C72 2.5(9) . . . . ?
C7 C8 C13 C14 -0.9(8) . . . . ?
C7 C8 C9 C10 84.0(6) . . . . ?
C7 C8 C9 C11 -158.4(6) . . . . ?
C7 C8 C9 C12 -35.5(8) . . . . ?
C7 C2 C3 C4 -119.5(6) . . . . ?
C7 C2 C3 C5 118.5(7) . . . . ?
C7 C2 C3 C6 1.4(8) . . . . ?
C7 C2 C1 O1 -178.0(5) . . . . ?
C7 C2 C1 C14 -1.3(8) . . . . ?
C18 O3 C17 C16 57.4(5) . . . . ?
C18 O4 C36 C37 -110.0(6) . . . . ?
C51 C56 C57 C62 2.8(9) . . . . ?
C51 C56 C57 C58 -178.8(5) . . . . ?
C71 C85 O7 Co2 0.1(8) . . . . ?
C71 C85 C80 C81 177.3(5) . . . . ?
C71 C85 C80 C79 -2.6(8) . . . . ?
C71 C72 C73 C78 -173.6(5) . . . . ?
C71 C72 C73 C79 -0.7(8) . . . . ?
C71 C70 N4 Co2 -8.3(9) . . . . ?
C71 C70 N4 C69 169.1(5) . . . . ?
C45 C44 C49 C48 -1.6(11) . . . . ?
C45 C44 C43 O5 179.5(5) . . . . ?
C45 C46 C47 C48 1.0(11) . . . . ?
C44 C45 C46 C47 -1.7(10) . . . . ?
C44 C49 C48 C47 0.8(12) . . . . ?
C62 C63 C50 O6 -178.7(5) . . . . ?
C62 C63 C50 C51 0.8(8) . . . . ?
C62 C63 C64 N3 177.1(5) . . . . ?
C62 C57 C58 C59 -135.3(6) . . . . ?
C62 C57 C58 C60 105.2(7) . . . . ?
C62 C57 C58 C61 -16.7(8) . . . . ?
C64 N3 C65 C69 156.2(5) . . . . ?
C64 N3 C65 C66 32.7(7) . . . . ?
C64 C63 C50 O6 3.5(8) . . . . ?
C64 C63 C50 C51 -176.9(5) . . . . ?
C64 C63 C62 C57 177.1(5) . . . . ?
C25 C24 C29 C30 -178.3(6) . . . . ?
C69 C65 C66 O8 -54.6(5) . . . . ?
C30 C35 C22 C23 -0.9(9) . . . . ?
C30 C35 C22 C21 -179.5(5) . . . . ?
C83 C81 C80 C85 60.0(8) . . . . ?
C83 C81 C80 C79 -120.1(6) . . . . ?
C17 O3 C18 O4 60.2(5) . . . . ?
C17 O3 C18 C19 -59.6(5) . . . . ?
C23 C24 C29 C30 0.1(9) . . . . ?
C58 C57 C62 C63 -179.3(5) . . . . ?
N4 Co2 N3 C64 -177.5(5) . . . . ?
N4 Co2 N3 C65 8.7(3) . . . . ?
N4 Co2 O7 C85 -8.6(5) . . . . ?
N4 C69 C65 N3 39.8(5) . . . . ?
N4 C69 C65 C66 168.6(4) . . . . ?
N4 C69 C68 O10 -44.4(6) . . . . ?
N4 C69 C68 C67 -164.6(4) . . . . ?
C35 C30 C29 C24 -1.4(10) . . . . ?
C35 C30 C31 C32 -61.4(7) . . . . ?
C35 C30 C31 C33 60.2(7) . . . . ?
C35 C30 C31 C34 179.8(6) . . . . ?
C39 C41 C42 C37 -2.7(11) . . . . ?
C37 C38 C40 C39 2.6(11) . . . . ?
C16 N1 C15 C14 178.1(5) . . . . ?
C16 C20 C19 O5 70.1(5) . . . . ?
C16 C20 C19 C18 -51.8(5) . . . . ?
C16 C20 N2 Co1 -35.7(4) . . . . ?
C16 C20 N2 C21 147.6(5) . . . . ?
C91 C90 C89 C88 -0.7(13) . . . . ?
C94 C100 C99 C97 -0.1(17) . . . . ?
C38 C37 C36 O4 153.4(6) . . . . ?
C38 C37 C42 C41 0.5(10) . . . . ?
O4 C18 C19 O5 173.0(4) . . . . ?
O4 C18 C19 C20 -67.0(5) . . . . ?
C76 C78 C73 C72 -136.4(6) . . . . ?
C76 C78 C73 C79 50.9(8) . . . . ?
O9 C67 C68 O10 164.2(4) . . . . ?
O9 C67 C68 C69 -73.2(5) . . . . ?
C49 C44 C43 O5 1.7(9) . . . . ?
C84 C81 C80 C85 -179.4(6) . . . . ?
C84 C81 C80 C79 0.5(9) . . . . ?
C41 C39 C40 C38 -4.8(11) . . . . ?
C13 C8 C7 C2 -1.2(9) . . . . ?
C13 C8 C9 C10 -91.0(7) . . . . ?
C13 C8 C9 C11 26.6(9) . . . . ?
C13 C8 C9 C12 149.6(6) . . . . ?
C13 C14 C15 N1 177.0(5) . . . . ?
C13 C14 C1 O1 176.0(5) . . . . ?
C13 C14 C1 C2 -0.6(8) . . . . ?
C40 C39 C41 C42 5.0(11) . . . . ?
C67 O8 C66 C65 63.7(5) . . . . ?
C67 O9 C93 C94 179.9(6) . . . . ?
C65 N3 C64 C63 173.2(5) . . . . ?
C65 C69 N4 Co2 -35.5(5) . . . . ?
C65 C69 N4 C70 146.7(5) . . . . ?
C65 C69 C68 O10 74.7(5) . . . . ?
C65 C69 C68 C67 -45.5(5) . . . . ?
C66 O8 C67 O9 61.0(5) . . . . ?
C66 O8 C67 C68 -61.0(5) . . . . ?
C77 C78 C73 C72 -18.4(9) . . . . ?
C77 C78 C73 C79 168.9(6) . . . . ?
C82 C81 C80 C85 -61.0(7) . . . . ?
C82 C81 C80 C79 118.9(6) . . . . ?
C46 C45 C44 C49 2.0(10) . . . . ?
C46 C45 C44 C43 -175.9(6) . . . . ?
C46 C47 C48 C49 -0.5(12) . . . . ?
C26 C25 C24 C23 10.0(9) . . . . ?
C26 C25 C24 C29 -171.8(6) . . . . ?
C24 C23 C22 C35 -0.4(10) . . . . ?
C24 C23 C22 C21 178.1(5) . . . . ?
C90 C91 C92 C87 -0.1(16) . . . . ?
C90 C89 C88 C87 1.2(12) . . . . ?
C92 C91 C90 C89 0.2(16) . . . . ?
C92 C87 C88 C89 -1.1(11) . . . . ?
C92 C87 C86 O10 63.8(9) . . . . ?
C29 C30 C35 O2 -178.5(6) . . . . ?
C29 C30 C35 C22 1.8(8) . . . . ?
C29 C30 C31 C32 117.0(7) . . . . ?
C29 C30 C31 C33 -121.4(7) . . . . ?
C29 C30 C31 C34 -1.8(9) . . . . ?
C31 C30 C35 O2 0.0(8) . . . . ?
C31 C30 C35 C22 -179.7(6) . . . . ?
C31 C30 C29 C24 -179.8(6) . . . . ?
C19 O5 C43 C44 -143.3(5) . . . . ?
C19 C18 O4 C36 -149.0(5) . . . . ?
C19 C20 C16 N1 -80.1(4) . . . . ?
C19 C20 C16 C17 48.9(5) . . . . ?
C19 C20 N2 Co1 86.8(4) . . . . ?
C19 C20 N2 C21 -89.9(6) . . . . ?
C43 O5 C19 C18 -65.5(6) . . . . ?
C43 O5 C19 C20 173.5(4) . . . . ?
C43 C44 C49 C48 176.2(7) . . . . ?
C93 C94 C100 C99 175.9(9) . . . . ?
C93 C94 C95 C96 -179.0(9) . . . . ?
C93 O9 C67 O8 64.6(6) . . . . ?
C93 O9 C67 C68 -171.9(5) . . . . ?
C9 C8 C7 C2 -176.6(5) . . . . ?
C9 C8 C13 C14 174.2(5) . . . . ?
C73 C72 C71 C85 -2.7(9) . . . . ?
C73 C72 C71 C70 170.9(5) . . . . ?
C74 C78 C73 C72 104.0(7) . . . . ?
C74 C78 C73 C79 -68.7(8) . . . . ?
N2 Co1 N1 C15 -174.9(5) . . . . ?
N2 Co1 N1 C16 11.4(3) . . . . ?
N2 Co1 O2 C35 -3.1(5) . . . . ?
N2 C20 C16 N1 42.5(5) . . . . ?
N2 C20 C16 C17 171.4(4) . . . . ?
N2 C20 C19 O5 -49.3(5) . . . . ?
N2 C20 C19 C18 -171.2(4) . . . . ?
N2 C21 C22 C23 179.5(6) . . . . ?
N2 C21 C22 C35 -1.9(9) . . . . ?
C36 C37 C38 C40 178.1(7) . . . . ?
C36 C37 C42 C41 -178.1(6) . . . . ?
C100 C94 C93 O9 -110.1(8) . . . . ?
C100 C94 C95 C96 2.3(15) . . . . ?
C88 C87 C92 C91 0.6(13) . . . . ?
C88 C87 C86 O10 -119.8(7) . . . . ?
C86 O10 C68 C69 123.8(5) . . . . ?
C86 O10 C68 C67 -113.9(5) . . . . ?
C86 C87 C92 C91 177.1(8) . . . . ?
C86 C87 C88 C89 -177.6(7) . . . . ?
C27 C25 C24 C23 -109.1(7) . . . . ?
C27 C25 C24 C29 69.1(8) . . . . ?
C68 O10 C86 C87 177.4(5) . . . . ?
C68 C69 N4 Co2 87.9(4) . . . . ?
C68 C69 N4 C70 -89.9(6) . . . . ?
C68 C69 C65 N3 -82.4(5) . . . . ?
C68 C69 C65 C66 46.4(5) . . . . ?
C3 C2 C1 O1 5.5(8) . . . . ?
C3 C2 C1 C14 -177.9(5) . . . . ?
C22 C23 C24 C25 179.2(6) . . . . ?
C22 C23 C24 C29 0.9(9) . . . . ?
C22 C21 N2 Co1 0.0(9) . . . . ?
C22 C21 N2 C20 176.1(5) . . . . ?
C28 C25 C24 C23 128.4(7) . . . . ?
C28 C25 C24 C29 -53.4(8) . . . . ?
C42 C37 C38 C40 -0.5(11) . . . . ?
C42 C37 C36 O4 -28.0(10) . . . . ?
C1 C14 C15 N1 0.4(9) . . . . ?
C1 C14 C13 C8 1.8(9) . . . . ?
C1 C2 C3 C4 56.9(7) . . . . ?
C1 C2 C3 C5 -65.1(7) . . . . ?
C1 C2 C3 C6 177.8(5) . . . . ?
C97 C96 C95 C94 5.7(17) . . . . ?
C96 C97 C99 C100 11(2) . . . . ?
C95 C94 C93 O9 71.1(11) . . . . ?
C95 C94 C100 C99 -5.4(15) . . . . ?
C99 C97 C96 C95 -13(2) . . . . ?
