#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:45:02 +0300 (Thu, 05 May 2022) $
#$Revision: 275022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061307.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_7061307
loop_
_publ_author_name
'Raj, Manaswini'
'Padhi, Sumanta Kumar'
_publ_section_title
;
 Electrocatalytic proton reduction by dinuclear cobalt complexes in a
 nonaqueous electrolyte
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6027
_journal_page_last               6038
_journal_paper_doi               10.1039/D1NJ06003A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C54 H36 Co2 N8 O4, 5(H2 O), 1.75(O)'
_chemical_formula_sum            'C54 H49.5 Co2 N8 O10.75'
_chemical_formula_weight         1099.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28cvbv
_audit_creation_date             2021-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-15 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.410(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9630(8)
_cell_length_b                   15.6404(8)
_cell_length_c                   25.9135(14)
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8990
_cell_measurement_theta_min      2.3210
_cell_volume                     5150.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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)'
_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 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  76.00   1.00  135.00    --   13.76  19.00 -60.00   88
  2  ω    -41.00  50.00   1.00  135.00    --  -15.95   0.00-150.00   91
  3  ω    -72.00 -36.00   1.00  135.00    --  -15.95-178.00 -30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221849000
_diffrn_orient_matrix_UB_12      -0.0207391000
_diffrn_orient_matrix_UB_13      0.0195722000
_diffrn_orient_matrix_UB_21      0.0505335000
_diffrn_orient_matrix_UB_22      -0.0153535000
_diffrn_orient_matrix_UB_23      0.0120612000
_diffrn_orient_matrix_UB_31      0.0083872000
_diffrn_orient_matrix_UB_32      0.0372614000
_diffrn_orient_matrix_UB_33      0.0158754000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        24.744
_diffrn_reflns_theta_max         24.744
_diffrn_reflns_theta_min         2.066
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0630
_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)+(0.0985P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5801
_reflns_number_total             8459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj06003a2.cif
_cod_data_source_block           co_sbtol
_cod_depositor_comments
'Adding full bibliography for 7061306--7061307.cif.'
_cod_database_code               7061307
_chemical_oxdiff_formula         'C H N O Co'
_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 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H,H) groups
2. Others
 Fixed Sof: O11(0.75)
3.a Free rotating group:
 O9(H9A,H9B), O6(H6A,H6B), O8(H8A,H8B), O7(H7A,H7B), O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C6(H6), C20(H20), C4(H4), C12(H12), C46(H46), C2(H2),
 C15(H15), C45(H45), C3(H3), C49(H49), C21(H21), C14(H14), C47(H47), C23(H23),
 C41(H41), C48(H48), C30(H30), C28(H28), C32(H32), C31(H31), C22(H22), C29(H29),
  C38(H38), C40(H40)
3.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_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 1.795
_oxdiff_exptl_absorpt_empirical_full_min 0.848
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.14636(4) 0.31008(3) 0.58613(2) 0.0556(2) Uani 1 1 d . . . . .
Co2 Co 0.44288(4) 0.29600(4) 0.76641(2) 0.0608(2) Uani 1 1 d . . . . .
O2 O 0.0081(2) 0.26860(19) 0.59450(12) 0.0694(8) Uani 1 1 d . . . . .
O4 O 0.3788(3) 0.2968(2) 0.82942(11) 0.0724(8) Uani 1 1 d . . . . .
O1 O 0.1221(3) 0.26611(19) 0.51088(12) 0.0781(9) Uani 1 1 d . . . . .
N2 N 0.3072(2) 0.46750(19) 0.64413(11) 0.0488(7) Uani 1 1 d . . . . .
N1 N 0.1585(2) 0.42672(19) 0.54556(11) 0.0485(7) Uani 1 1 d . . . . .
N4 N 0.1375(2) 0.35682(18) 0.66635(11) 0.0469(7) Uani 1 1 d . . . . .
N8 N 0.3025(2) 0.2169(2) 0.74053(13) 0.0533(8) Uani 1 1 d . . . . .
N3 N 0.4005(2) 0.3828(2) 0.70590(12) 0.0536(8) Uani 1 1 d . . . . .
N7 N 0.2898(3) 0.2472(2) 0.61019(13) 0.0578(8) Uani 1 1 d . . . . .
O3 O 0.5709(2) 0.3603(2) 0.80283(14) 0.0898(10) Uani 1 1 d . . . . .
N6 N 0.4201(3) 0.1695(2) 0.65682(16) 0.0694(10) Uani 1 1 d . . . . .
N5 N 0.5633(3) 0.2064(2) 0.75791(15) 0.0658(9) Uani 1 1 d . . . . .
C17 C 0.3064(3) 0.4166(2) 0.68637(14) 0.0486(9) Uani 1 1 d . . . . .
C7 C 0.1803(3) 0.5063(2) 0.56219(14) 0.0486(8) Uani 1 1 d . . . . .
C18 C 0.2074(3) 0.3963(2) 0.70307(14) 0.0464(8) Uani 1 1 d . . . . .
C9 C 0.1202(3) 0.4134(3) 0.49233(14) 0.0528(9) Uani 1 1 d . . . . .
C10 C 0.2216(3) 0.5228(2) 0.61954(14) 0.0526(9) Uani 1 1 d . . . . .
H10A H 0.245496 0.581667 0.623699 0.063 Uiso 1 1 calc R . . . .
H10B H 0.164071 0.516573 0.638172 0.063 Uiso 1 1 calc R . . . .
C44 C 0.2600(3) 0.1842(2) 0.69363(17) 0.0547(10) Uani 1 1 d . . . . .
C26 C 0.0444(3) 0.3326(2) 0.67856(15) 0.0523(9) Uani 1 1 d . . . . .
C8 C 0.1001(3) 0.4816(3) 0.45571(14) 0.0531(9) Uani 1 1 d . . . . .
C16 C 0.4662(3) 0.4129(2) 0.67305(16) 0.0555(10) Uani 1 1 d . . . . .
C11 C 0.4091(3) 0.4650(2) 0.63433(15) 0.0550(10) Uani 1 1 d . . . . .
C25 C 0.0161(3) 0.3509(3) 0.72730(16) 0.0587(10) Uani 1 1 d . . . . .
C19 C 0.1867(3) 0.4165(3) 0.75271(14) 0.0546(9) Uani 1 1 d . . . . .
H19 H 0.236911 0.445003 0.777354 0.066 Uiso 1 1 calc R . . . .
C52 C 0.2463(3) 0.2116(3) 0.77979(16) 0.0566(10) Uani 1 1 d . . . . .
C43 C 0.3199(3) 0.2005(2) 0.65306(17) 0.0571(10) Uani 1 1 d . . . . .
C5 C 0.1224(3) 0.5642(3) 0.47533(16) 0.0581(10) Uani 1 1 d . . . . .
H5 H 0.109590 0.610663 0.452579 0.070 Uiso 1 1 calc R . . . .
C24 C -0.0243(3) 0.2839(3) 0.63773(18) 0.0603(10) Uani 1 1 d . . . . .
C6 C 0.1627(3) 0.5775(3) 0.52744(16) 0.0583(10) Uani 1 1 d . . . . .
H6 H 0.178515 0.632565 0.540110 0.070 Uiso 1 1 calc R . . . .
C1 C 0.1012(3) 0.3261(3) 0.47607(16) 0.0590(10) Uani 1 1 d . . . . .
C20 C 0.0929(3) 0.3943(3) 0.76459(17) 0.0622(11) Uani 1 1 d . . . . .
H20 H 0.078951 0.407627 0.797505 0.075 Uiso 1 1 calc R . . . .
C42 C 0.3746(4) 0.2467(3) 0.58392(18) 0.0663(12) Uani 1 1 d . . . . .
C4 C 0.0611(3) 0.4620(3) 0.40283(16) 0.0689(12) Uani 1 1 d . . . . .
H4 H 0.047849 0.505544 0.377931 0.083 Uiso 1 1 calc R . . . .
C50 C 0.2881(4) 0.2558(3) 0.82712(16) 0.0652(11) Uani 1 1 d . . . . .
C51 C 0.1465(3) 0.1691(3) 0.77202(19) 0.0644(11) Uani 1 1 d . . . . .
C35 C 0.6515(3) 0.2290(4) 0.79382(18) 0.0721(13) Uani 1 1 d . . . . .
C33 C 0.5636(4) 0.1325(3) 0.7324(2) 0.0744(13) Uani 1 1 d . . . . .
C12 C 0.4537(4) 0.5029(3) 0.59550(18) 0.0775(14) Uani 1 1 d . . . . .
H12 H 0.414451 0.539170 0.570682 0.093 Uiso 1 1 calc R . . . .
C46 C 0.1098(3) 0.1313(3) 0.7233(2) 0.0702(12) Uani 1 1 d . . . . .
H46 H 0.047332 0.100350 0.717682 0.084 Uiso 1 1 calc R . . . .
C2 C 0.0622(4) 0.3117(3) 0.42334(17) 0.0718(12) Uani 1 1 d . . . . .
H2 H 0.048797 0.256041 0.411233 0.086 Uiso 1 1 calc R . . . .
C15 C 0.5713(3) 0.3968(3) 0.6735(2) 0.0746(12) Uani 1 1 d . . . . .
H15 H 0.611221 0.362847 0.699391 0.089 Uiso 1 1 calc R . . . .
C45 C 0.1643(3) 0.1390(3) 0.68400(18) 0.0641(11) Uani 1 1 d . . . . .
H45 H 0.138718 0.114889 0.651160 0.077 Uiso 1 1 calc R . . . .
C3 C 0.0425(3) 0.3797(4) 0.38794(16) 0.0736(13) Uani 1 1 d . . . . .
H3 H 0.015585 0.367981 0.352668 0.088 Uiso 1 1 calc R . . . .
C37 C 0.4548(4) 0.1985(3) 0.6124(2) 0.0782(14) Uani 1 1 d . . . . .
C49 C 0.2268(5) 0.2574(3) 0.8654(2) 0.0828(15) Uani 1 1 d . . . . .
H49 H 0.250809 0.286747 0.896681 0.099 Uiso 1 1 calc R . . . .
C21 C -0.0821(4) 0.3200(3) 0.7354(2) 0.0830(15) Uani 1 1 d . . . . .
H21 H -0.103501 0.331320 0.766919 0.100 Uiso 1 1 calc R . . . .
C36 C 0.4693(4) 0.1040(3) 0.6943(2) 0.0831(14) Uani 1 1 d . . . . .
H36A H 0.488915 0.055938 0.674556 0.100 Uiso 1 1 calc R . . . .
H36B H 0.417493 0.083631 0.713741 0.100 Uiso 1 1 calc R . . . .
C13 C 0.5575(5) 0.4854(4) 0.5946(2) 0.0849(15) Uani 1 1 d . . . . .
C34 C 0.7401(4) 0.1740(4) 0.8083(2) 0.0811(15) Uani 1 1 d . . . . .
C14 C 0.6140(4) 0.4321(4) 0.6350(3) 0.0930(18) Uani 1 1 d . . . . .
H14 H 0.684358 0.420810 0.634920 0.112 Uiso 1 1 calc R . . . .
C47 C 0.0894(4) 0.1716(3) 0.8137(2) 0.0780(14) Uani 1 1 d . . . . .
H47 H 0.025459 0.143192 0.810537 0.094 Uiso 1 1 calc R . . . .
C27 C 0.6512(4) 0.3118(3) 0.8178(2) 0.0739(13) Uani 1 1 d . . . . .
C23 C -0.1181(4) 0.2562(3) 0.6501(2) 0.0833(15) Uani 1 1 d . . . . .
H23 H -0.164333 0.224363 0.625424 0.100 Uiso 1 1 calc R . . . .
C41 C 0.3866(5) 0.2852(3) 0.5370(2) 0.0899(16) Uani 1 1 d . . . . .
H41 H 0.333684 0.317802 0.516640 0.108 Uiso 1 1 calc R . . . .
C48 C 0.1294(5) 0.2157(4) 0.8576(3) 0.0892(17) Uani 1 1 d . . . . .
H48 H 0.090577 0.218627 0.884132 0.107 Uiso 1 1 calc R . . . .
C30 C 0.8243(4) 0.2015(5) 0.8476(3) 0.099(2) Uani 1 1 d . . . . .
H30 H 0.881570 0.165631 0.858613 0.119 Uiso 1 1 calc R . . . .
C28 C 0.7395(4) 0.3333(4) 0.8540(2) 0.0974(17) Uani 1 1 d . . . . .
H28 H 0.742678 0.387532 0.868971 0.117 Uiso 1 1 calc R . . . .
C32 C 0.6513(4) 0.0773(4) 0.7436(3) 0.0977(17) Uani 1 1 d . . . . .
H32 H 0.650532 0.026270 0.725052 0.117 Uiso 1 1 calc R . . . .
C31 C 0.7360(4) 0.0975(4) 0.7807(3) 0.0991(18) Uani 1 1 d . . . . .
H31 H 0.792563 0.059856 0.787920 0.119 Uiso 1 1 calc R . . . .
C22 C -0.1449(4) 0.2743(4) 0.6976(3) 0.0925(17) Uani 1 1 d . . . . .
H22 H -0.208739 0.254249 0.703915 0.111 Uiso 1 1 calc R . . . .
C29 C 0.8227(4) 0.2797(5) 0.8695(3) 0.1030(19) Uani 1 1 d . . . . .
H29 H 0.879052 0.297093 0.895441 0.124 Uiso 1 1 calc R . . . .
C38 C 0.5501(5) 0.1858(4) 0.5961(3) 0.109(2) Uani 1 1 d . . . . .
H38 H 0.602714 0.152711 0.616249 0.131 Uiso 1 1 calc R . . . .
C40 C 0.4852(9) 0.2713(6) 0.5222(3) 0.137(3) Uani 1 1 d . . . . .
H40 H 0.496574 0.297036 0.491497 0.165 Uiso 1 1 calc R . . . .
C39 C 0.5653(7) 0.2218(6) 0.5506(4) 0.127(3) Uani 1 1 d . . . . .
C53 C 0.6214(6) 0.5112(6) 0.5576(3) 0.142(3) Uani 1 1 d . . . . .
H53A H 0.671026 0.466811 0.554527 0.213 Uiso 1 1 calc GR . . . .
H53B H 0.658644 0.562759 0.569713 0.213 Uiso 1 1 calc GR . . . .
H53C H 0.577118 0.521240 0.523781 0.213 Uiso 1 1 calc GR . . . .
C54 C 0.6507(7) 0.2181(9) 0.5201(4) 0.183(4) Uani 1 1 d . . . . .
H54A H 0.665535 0.274683 0.509210 0.275 Uiso 1 1 calc GR . . . .
H54B H 0.628922 0.182716 0.489574 0.275 Uiso 1 1 calc GR . . . .
H54C H 0.712903 0.194355 0.541641 0.275 Uiso 1 1 calc GR . . . .
O9 O 0.2757(5) 0.0138(4) 0.5973(3) 0.1483(19) Uani 1 1 d . . . . .
H9A H 0.327653 -0.017020 0.611635 0.222 Uiso 1 1 d G . . . .
H9B H 0.226294 -0.000747 0.612695 0.222 Uiso 1 1 d G . . . .
O6 O 0.2102(7) 0.1050(4) 0.5005(2) 0.175(2) Uani 1 1 d . . . . .
H6A H 0.192787 0.147877 0.480584 0.262 Uiso 1 1 d G . . . .
H6B H 0.230224 0.067720 0.480821 0.262 Uiso 1 1 d G . . . .
O8 O 0.4669(8) -0.0641(6) 0.6108(4) 0.206(3) Uani 1 1 d . . . . .
H8A H 0.532944 -0.060973 0.622171 0.309 Uiso 1 1 d G . . . .
H8B H 0.452329 -0.047576 0.579003 0.309 Uiso 1 1 d G . . . .
O7 O 0.8939(9) 0.1681(7) 0.5099(3) 0.230(4) Uani 1 1 d . . . . .
H7A H 0.921015 0.140168 0.537373 0.345 Uiso 1 1 d G . . . .
H7B H 0.848404 0.137315 0.490170 0.345 Uiso 1 1 d G . . . .
O5 O 0.4150(6) 0.4190(6) 0.9056(4) 0.210(3) Uani 1 1 d . . . . .
H5A H 0.380791 0.403489 0.928833 0.315 Uiso 1 1 d G . . . .
H5B H 0.388909 0.389471 0.878622 0.315 Uiso 1 1 d G . . . .
O10 O 0.5973(6) -0.0436(6) 0.5319(4) 0.223(3) Uani 1 1 d . . . . .
O11 O -0.1014(7) 0.0258(5) 0.6729(5) 0.237(6) Uani 0.75 1 d . . P . .
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
O2 Co1 O1 91.30(13) . . ?
O2 Co1 N1 119.86(12) . . ?
O2 Co1 N4 77.76(12) . . ?
O2 Co1 N7 126.28(13) . . ?
O1 Co1 N1 80.13(12) . . ?
O1 Co1 N4 168.34(13) . . ?
O1 Co1 N7 94.98(13) . . ?
N1 Co1 N4 101.67(11) . . ?
N7 Co1 N1 113.78(12) . . ?
N7 Co1 N4 94.78(11) . . ?
O4 Co2 N8 78.26(13) . . ?
O4 Co2 N3 122.15(12) . . ?
O4 Co2 O3 92.98(15) . . ?
O4 Co2 N5 121.59(13) . . ?
N3 Co2 N8 93.39(11) . . ?
N3 Co2 N5 116.24(14) . . ?
O3 Co2 N8 169.86(14) . . ?
O3 Co2 N3 95.63(14) . . ?
O3 Co2 N5 79.93(14) . . ?
N5 Co2 N8 100.19(13) . . ?
C24 O2 Co1 119.7(2) . . ?
C50 O4 Co2 118.2(3) . . ?
C1 O1 Co1 113.3(3) . . ?
C17 N2 C10 125.3(3) . . ?
C17 N2 C11 106.8(3) . . ?
C11 N2 C10 127.3(3) . . ?
C7 N1 Co1 132.4(2) . . ?
C7 N1 C9 118.3(3) . . ?
C9 N1 Co1 108.4(2) . . ?
C18 N4 Co1 131.8(2) . . ?
C18 N4 C26 118.3(3) . . ?
C26 N4 Co1 109.7(2) . . ?
C44 N8 Co2 131.5(3) . . ?
C44 N8 C52 118.2(3) . . ?
C52 N8 Co2 109.8(3) . . ?
C17 N3 Co2 129.4(3) . . ?
C17 N3 C16 104.9(3) . . ?
C16 N3 Co2 125.5(3) . . ?
C43 N7 Co1 127.5(3) . . ?
C43 N7 C42 106.0(4) . . ?
C42 N7 Co1 126.5(3) . . ?
C27 O3 Co2 113.0(3) . . ?
C43 N6 C37 106.4(4) . . ?
C43 N6 C36 125.2(4) . . ?
C37 N6 C36 127.2(4) . . ?
C35 N5 Co2 106.8(3) . . ?
C33 N5 Co2 133.8(3) . . ?
C33 N5 C35 118.5(4) . . ?
N2 C17 C18 120.8(3) . . ?
N3 C17 N2 112.7(3) . . ?
N3 C17 C18 126.1(3) . . ?
N1 C7 C10 119.6(3) . . ?
N1 C7 C6 122.1(3) . . ?
C6 C7 C10 118.3(3) . . ?
N4 C18 C17 113.7(3) . . ?
N4 C18 C19 122.3(3) . . ?
C19 C18 C17 124.0(3) . . ?
N1 C9 C8 122.3(4) . . ?
N1 C9 C1 116.2(3) . . ?
C8 C9 C1 121.4(3) . . ?
N2 C10 C7 115.1(3) . . ?
N2 C10 H10A 108.5 . . ?
N2 C10 H10B 108.5 . . ?
C7 C10 H10A 108.5 . . ?
C7 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N8 C44 C43 114.3(3) . . ?
N8 C44 C45 123.0(4) . . ?
C45 C44 C43 122.7(4) . . ?
N4 C26 C25 123.4(4) . . ?
N4 C26 C24 114.8(4) . . ?
C25 C26 C24 121.7(4) . . ?
C5 C8 C9 117.1(3) . . ?
C5 C8 C4 124.6(4) . . ?
C4 C8 C9 118.3(4) . . ?
C11 C16 N3 109.6(3) . . ?
C15 C16 N3 130.6(4) . . ?
C15 C16 C11 119.8(4) . . ?
C16 C11 N2 105.9(3) . . ?
C16 C11 C12 122.4(4) . . ?
C12 C11 N2 131.7(4) . . ?
C26 C25 C20 115.8(4) . . ?
C26 C25 C21 117.6(4) . . ?
C20 C25 C21 126.4(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
N8 C52 C50 116.5(4) . . ?
N8 C52 C51 121.5(4) . . ?
C50 C52 C51 121.8(4) . . ?
N7 C43 N6 111.9(4) . . ?
N7 C43 C44 126.6(4) . . ?
N6 C43 C44 121.5(4) . . ?
C8 C5 H5 119.6 . . ?
C6 C5 C8 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
O2 C24 C26 118.0(4) . . ?
O2 C24 C23 126.3(4) . . ?
C23 C24 C26 115.7(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
O1 C1 C9 119.0(3) . . ?
O1 C1 C2 123.9(4) . . ?
C2 C1 C9 117.0(4) . . ?
C25 C20 H20 119.7 . . ?
C19 C20 C25 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C37 C42 N7 108.9(4) . . ?
C37 C42 C41 120.2(5) . . ?
C41 C42 N7 130.9(5) . . ?
C8 C4 H4 120.1 . . ?
C3 C4 C8 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
O4 C50 C52 117.2(4) . . ?
O4 C50 C49 125.8(5) . . ?
C49 C50 C52 116.8(5) . . ?
C46 C51 C52 117.5(4) . . ?
C46 C51 C47 124.3(4) . . ?
C47 C51 C52 118.1(5) . . ?
N5 C35 C34 123.0(5) . . ?
N5 C35 C27 116.9(4) . . ?
C34 C35 C27 120.1(5) . . ?
N5 C33 C36 120.7(4) . . ?
N5 C33 C32 120.6(5) . . ?
C32 C33 C36 118.5(5) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(5) . . ?
C13 C12 H12 120.8 . . ?
C51 C46 H46 119.7 . . ?
C45 C46 C51 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C16 C15 H15 121.1 . . ?
C14 C15 C16 117.9(5) . . ?
C14 C15 H15 121.1 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 118.9(4) . . ?
C46 C45 H45 120.5 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
N6 C37 C38 130.9(6) . . ?
C42 C37 N6 106.8(4) . . ?
C42 C37 C38 122.4(6) . . ?
C50 C49 H49 119.5 . . ?
C50 C49 C48 121.1(5) . . ?
C48 C49 H49 119.5 . . ?
C25 C21 H21 119.9 . . ?
C22 C21 C25 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
N6 C36 C33 115.1(4) . . ?
N6 C36 H36A 108.5 . . ?
N6 C36 H36B 108.5 . . ?
C33 C36 H36A 108.5 . . ?
C33 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C12 C13 C14 117.8(4) . . ?
C12 C13 C53 130.2(6) . . ?
C14 C13 C53 112.0(6) . . ?
C30 C34 C35 118.4(6) . . ?
C31 C34 C35 116.0(5) . . ?
C31 C34 C30 125.6(5) . . ?
C15 C14 C13 123.8(5) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C51 C47 H47 120.5 . . ?
C48 C47 C51 119.0(5) . . ?
C48 C47 H47 120.5 . . ?
O3 C27 C35 118.2(4) . . ?
O3 C27 C28 125.4(5) . . ?
C28 C27 C35 116.4(5) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.1(5) . . ?
C22 C23 H23 118.9 . . ?
C42 C41 H41 122.3 . . ?
C42 C41 C40 115.5(7) . . ?
C40 C41 H41 122.3 . . ?
C49 C48 H48 118.4 . . ?
C47 C48 C49 123.2(5) . . ?
C47 C48 H48 118.4 . . ?
C34 C30 H30 119.7 . . ?
C29 C30 C34 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C27 C28 H28 118.1 . . ?
C29 C28 C27 123.8(7) . . ?
C29 C28 H28 118.1 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.9(6) . . ?
C31 C32 H32 119.6 . . ?
C34 C31 H31 119.6 . . ?
C32 C31 C34 120.8(5) . . ?
C32 C31 H31 119.6 . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C41 C40 H40 117.9 . . ?
C39 C40 C41 124.3(7) . . ?
C39 C40 H40 117.9 . . ?
C38 C39 C40 118.1(7) . . ?
C38 C39 C54 134.4(10) . . ?
C40 C39 C54 107.4(9) . . ?
C13 C53 H53A 109.5 . . ?
C13 C53 H53B 109.5 . . ?
C13 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C39 C54 H54A 109.5 . . ?
C39 C54 H54B 109.5 . . ?
C39 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H9A O9 H9B 104.5 . . ?
H6A O6 H6B 104.6 . . ?
H8A O8 H8B 109.5 . . ?
H7A O7 H7B 109.5 . . ?
H5A O5 H5B 104.4 . . ?
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 O2 1.958(3) . ?
Co1 O1 2.033(3) . ?
Co1 N1 2.127(3) . ?
Co1 N4 2.228(3) . ?
Co1 N7 2.087(4) . ?
Co2 O4 1.973(3) . ?
Co2 N8 2.194(3) . ?
Co2 N3 2.065(3) . ?
Co2 O3 2.009(3) . ?
Co2 N5 2.142(4) . ?
O2 C24 1.295(5) . ?
O4 C50 1.329(6) . ?
O1 C1 1.293(5) . ?
N2 C17 1.355(5) . ?
N2 C10 1.451(5) . ?
N2 C11 1.394(5) . ?
N1 C7 1.329(5) . ?
N1 C9 1.386(5) . ?
N4 C18 1.329(4) . ?
N4 C26 1.361(5) . ?
N8 C44 1.333(5) . ?
N8 C52 1.365(5) . ?
N3 C17 1.334(5) . ?
N3 C16 1.399(5) . ?
N7 C43 1.322(5) . ?
N7 C42 1.402(5) . ?
O3 C27 1.285(5) . ?
N6 C43 1.371(5) . ?
N6 C37 1.392(7) . ?
N6 C36 1.468(6) . ?
N5 C35 1.370(6) . ?
N5 C33 1.332(6) . ?
C17 C18 1.467(5) . ?
C7 C10 1.499(5) . ?
C7 C6 1.422(5) . ?
C18 C19 1.401(5) . ?
C9 C8 1.418(6) . ?
C9 C1 1.435(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C44 C43 1.447(6) . ?
C44 C45 1.407(6) . ?
C26 C25 1.412(6) . ?
C26 C24 1.456(6) . ?
C8 C5 1.397(6) . ?
C8 C4 1.398(6) . ?
C16 C11 1.388(6) . ?
C16 C15 1.383(6) . ?
C11 C12 1.388(6) . ?
C25 C20 1.415(6) . ?
C25 C21 1.416(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.358(6) . ?
C52 C50 1.419(6) . ?
C52 C51 1.434(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(6) . ?
C24 C23 1.386(6) . ?
C6 H6 0.9300 . ?
C1 C2 1.378(6) . ?
C20 H20 0.9300 . ?
C42 C37 1.375(7) . ?
C42 C41 1.394(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.352(7) . ?
C50 C49 1.389(7) . ?
C51 C46 1.390(7) . ?
C51 C47 1.425(7) . ?
C35 C34 1.424(6) . ?
C35 C27 1.437(7) . ?
C33 C36 1.480(7) . ?
C33 C32 1.411(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.355(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.349(8) . ?
C45 H45 0.9300 . ?
C3 H3 0.9300 . ?
C37 C38 1.397(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.400(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.348(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C13 C14 1.422(9) . ?
C13 C53 1.445(9) . ?
C34 C30 1.405(9) . ?
C34 C31 1.389(8) . ?
C14 H14 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.344(8) . ?
C27 C28 1.371(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.372(8) . ?
C41 H41 0.9300 . ?
C41 C40 1.421(10) . ?
C48 H48 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.349(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.363(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.347(8) . ?
C31 H31 0.9300 . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.355(12) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(12) . ?
C39 C54 1.484(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O9 H9A 0.8506 . ?
O9 H9B 0.8492 . ?
O6 H6A 0.8491 . ?
O6 H6B 0.8492 . ?
O8 H8A 0.8497 . ?
O8 H8B 0.8493 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8501 . ?
O5 H5A 0.8498 . ?
O5 H5B 0.8508 . ?
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 O2 C24 C26 0.4(5) . . . . ?
Co1 O2 C24 C23 -177.5(4) . . . . ?
Co1 O1 C1 C9 13.8(5) . . . . ?
Co1 O1 C1 C2 -167.0(4) . . . . ?
Co1 N1 C7 C10 11.5(5) . . . . ?
Co1 N1 C7 C6 -166.6(3) . . . . ?
Co1 N1 C9 C8 168.7(3) . . . . ?
Co1 N1 C9 C1 -11.0(4) . . . . ?
Co1 N4 C18 C17 3.7(4) . . . . ?
Co1 N4 C18 C19 -176.7(3) . . . . ?
Co1 N4 C26 C25 178.5(3) . . . . ?
Co1 N4 C26 C24 0.0(4) . . . . ?
Co1 N7 C43 N6 -179.2(2) . . . . ?
Co1 N7 C43 C44 -1.5(6) . . . . ?
Co1 N7 C42 C37 179.7(3) . . . . ?
Co1 N7 C42 C41 -0.4(6) . . . . ?
Co2 O4 C50 C52 2.4(5) . . . . ?
Co2 O4 C50 C49 -172.7(3) . . . . ?
Co2 N8 C44 C43 3.3(5) . . . . ?
Co2 N8 C44 C45 -175.6(3) . . . . ?
Co2 N8 C52 C50 -0.3(4) . . . . ?
Co2 N8 C52 C51 175.2(3) . . . . ?
Co2 N3 C17 N2 -175.9(2) . . . . ?
Co2 N3 C17 C18 -2.4(5) . . . . ?
Co2 N3 C16 C11 175.2(2) . . . . ?
Co2 N3 C16 C15 -3.0(6) . . . . ?
Co2 O3 C27 C35 18.9(6) . . . . ?
Co2 O3 C27 C28 -163.0(5) . . . . ?
Co2 N5 C35 C34 165.4(4) . . . . ?
Co2 N5 C35 C27 -13.7(5) . . . . ?
Co2 N5 C33 C36 10.6(7) . . . . ?
Co2 N5 C33 C32 -165.3(4) . . . . ?
O2 C24 C23 C22 178.6(5) . . . . ?
O4 C50 C49 C48 176.4(4) . . . . ?
O1 C1 C2 C3 -179.3(4) . . . . ?
N2 C17 C18 N4 59.6(4) . . . . ?
N2 C17 C18 C19 -120.0(4) . . . . ?
N2 C11 C12 C13 -177.2(4) . . . . ?
N1 C7 C10 N2 47.6(5) . . . . ?
N1 C7 C6 C5 -0.1(6) . . . . ?
N1 C9 C8 C5 1.1(5) . . . . ?
N1 C9 C8 C4 -179.7(3) . . . . ?
N1 C9 C1 O1 -1.2(5) . . . . ?
N1 C9 C1 C2 179.5(4) . . . . ?
N4 C18 C19 C20 1.0(5) . . . . ?
N4 C26 C25 C20 -2.1(5) . . . . ?
N4 C26 C25 C21 -178.4(3) . . . . ?
N4 C26 C24 O2 -0.2(5) . . . . ?
N4 C26 C24 C23 177.9(4) . . . . ?
N8 C44 C43 N7 -115.0(4) . . . . ?
N8 C44 C43 N6 62.6(5) . . . . ?
N8 C44 C45 C46 3.0(6) . . . . ?
N8 C52 C50 O4 -1.3(5) . . . . ?
N8 C52 C50 C49 174.2(3) . . . . ?
N8 C52 C51 C46 1.6(5) . . . . ?
N8 C52 C51 C47 -175.7(3) . . . . ?
N3 C17 C18 N4 -113.4(4) . . . . ?
N3 C17 C18 C19 67.0(5) . . . . ?
N3 C16 C11 N2 0.7(4) . . . . ?
N3 C16 C11 C12 -178.9(3) . . . . ?
N3 C16 C15 C14 177.1(4) . . . . ?
N7 C42 C37 N6 -0.5(5) . . . . ?
N7 C42 C37 C38 179.7(4) . . . . ?
N7 C42 C41 C40 179.6(5) . . . . ?
O3 C27 C28 C29 179.0(6) . . . . ?
N6 C37 C38 C39 -179.6(6) . . . . ?
N5 C35 C34 C30 -176.6(4) . . . . ?
N5 C35 C34 C31 5.0(7) . . . . ?
N5 C35 C27 O3 -2.4(7) . . . . ?
N5 C35 C27 C28 179.3(5) . . . . ?
N5 C33 C36 N6 46.4(6) . . . . ?
N5 C33 C32 C31 0.8(8) . . . . ?
C17 N2 C10 C7 -122.4(4) . . . . ?
C17 N2 C11 C16 -1.4(4) . . . . ?
C17 N2 C11 C12 178.1(4) . . . . ?
C17 N3 C16 C11 0.3(4) . . . . ?
C17 N3 C16 C15 -177.9(4) . . . . ?
C17 C18 C19 C20 -179.4(3) . . . . ?
C7 N1 C9 C8 -2.3(5) . . . . ?
C7 N1 C9 C1 178.0(3) . . . . ?
C18 N4 C26 C25 3.2(5) . . . . ?
C18 N4 C26 C24 -175.4(3) . . . . ?
C18 C19 C20 C25 0.0(5) . . . . ?
C9 N1 C7 C10 179.8(3) . . . . ?
C9 N1 C7 C6 1.8(5) . . . . ?
C9 C8 C5 C6 0.7(5) . . . . ?
C9 C8 C4 C3 0.6(6) . . . . ?
C9 C1 C2 C3 0.0(7) . . . . ?
C10 N2 C17 N3 -170.2(3) . . . . ?
C10 N2 C17 C18 15.9(5) . . . . ?
C10 N2 C11 C16 170.3(3) . . . . ?
C10 N2 C11 C12 -10.2(6) . . . . ?
C10 C7 C6 C5 -178.2(3) . . . . ?
C44 N8 C52 C50 -172.8(3) . . . . ?
C44 N8 C52 C51 2.7(5) . . . . ?
C26 N4 C18 C17 177.9(3) . . . . ?
C26 N4 C18 C19 -2.6(5) . . . . ?
C26 C25 C20 C19 0.5(5) . . . . ?
C26 C25 C21 C22 0.6(6) . . . . ?
C26 C24 C23 C22 0.6(7) . . . . ?
C8 C9 C1 O1 179.1(4) . . . . ?
C8 C9 C1 C2 -0.3(6) . . . . ?
C8 C5 C6 C7 -1.2(6) . . . . ?
C8 C4 C3 C2 -0.9(7) . . . . ?
C16 N3 C17 N2 -1.3(4) . . . . ?
C16 N3 C17 C18 172.2(3) . . . . ?
C16 C11 C12 C13 2.3(6) . . . . ?
C16 C15 C14 C13 0.8(7) . . . . ?
C11 N2 C17 N3 1.7(4) . . . . ?
C11 N2 C17 C18 -172.2(3) . . . . ?
C11 N2 C10 C7 67.3(4) . . . . ?
C11 C16 C15 C14 -1.1(6) . . . . ?
C11 C12 C13 C14 -2.4(6) . . . . ?
C11 C12 C13 C53 175.8(6) . . . . ?
C25 C26 C24 O2 -178.8(4) . . . . ?
C25 C26 C24 C23 -0.6(6) . . . . ?
C25 C21 C22 C23 -0.6(8) . . . . ?
C52 N8 C44 C43 173.9(3) . . . . ?
C52 N8 C44 C45 -5.0(5) . . . . ?
C52 C50 C49 C48 1.3(6) . . . . ?
C52 C51 C46 C45 -3.7(6) . . . . ?
C52 C51 C47 C48 2.1(6) . . . . ?
C43 N7 C42 C37 0.1(4) . . . . ?
C43 N7 C42 C41 -180.0(4) . . . . ?
C43 N6 C37 C42 0.7(5) . . . . ?
C43 N6 C37 C38 -179.6(5) . . . . ?
C43 N6 C36 C33 -117.5(5) . . . . ?
C43 C44 C45 C46 -175.8(4) . . . . ?
C5 C8 C4 C3 179.8(4) . . . . ?
C24 C26 C25 C20 176.3(3) . . . . ?
C24 C26 C25 C21 0.1(5) . . . . ?
C24 C23 C22 C21 -0.1(9) . . . . ?
C6 C7 C10 N2 -134.3(4) . . . . ?
C1 C9 C8 C5 -179.3(4) . . . . ?
C1 C9 C8 C4 0.0(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C20 C25 C21 C22 -175.2(4) . . . . ?
C42 N7 C43 N6 0.3(4) . . . . ?
C42 N7 C43 C44 178.1(4) . . . . ?
C42 C37 C38 C39 0.1(8) . . . . ?
C42 C41 C40 C39 1.4(9) . . . . ?
C4 C8 C5 C6 -178.5(4) . . . . ?
C50 C52 C51 C46 176.8(4) . . . . ?
C50 C52 C51 C47 -0.5(6) . . . . ?
C50 C49 C48 C47 0.4(7) . . . . ?
C51 C52 C50 O4 -176.7(3) . . . . ?
C51 C52 C50 C49 -1.2(5) . . . . ?
C51 C46 C45 C44 1.6(6) . . . . ?
C51 C47 C48 C49 -2.1(7) . . . . ?
C35 N5 C33 C36 178.3(4) . . . . ?
C35 N5 C33 C32 2.4(7) . . . . ?
C35 C34 C30 C29 -2.6(8) . . . . ?
C35 C34 C31 C32 -1.6(8) . . . . ?
C35 C27 C28 C29 -2.9(8) . . . . ?
C33 N5 C35 C34 -5.4(6) . . . . ?
C33 N5 C35 C27 175.6(4) . . . . ?
C33 C32 C31 C34 -1.1(9) . . . . ?
C12 C13 C14 C15 1.0(8) . . . . ?
C46 C51 C47 C48 -175.0(4) . . . . ?
C15 C16 C11 N2 179.1(3) . . . . ?
C15 C16 C11 C12 -0.5(6) . . . . ?
C45 C44 C43 N7 63.9(5) . . . . ?
C45 C44 C43 N6 -118.5(5) . . . . ?
C37 N6 C43 N7 -0.6(5) . . . . ?
C37 N6 C43 C44 -178.5(4) . . . . ?
C37 N6 C36 C33 76.9(6) . . . . ?
C37 C42 C41 C40 -0.5(7) . . . . ?
C37 C38 C39 C40 0.7(10) . . . . ?
C37 C38 C39 C54 -175.5(9) . . . . ?
C21 C25 C20 C19 176.4(4) . . . . ?
C36 N6 C43 N7 -168.7(4) . . . . ?
C36 N6 C43 C44 13.4(6) . . . . ?
C36 N6 C37 C42 168.4(4) . . . . ?
C36 N6 C37 C38 -11.8(8) . . . . ?
C36 C33 C32 C31 -175.2(6) . . . . ?
C34 C35 C27 O3 178.5(4) . . . . ?
C34 C35 C27 C28 0.2(7) . . . . ?
C34 C30 C29 C28 0.1(10) . . . . ?
C47 C51 C46 C45 173.4(4) . . . . ?
C27 C35 C34 C30 2.4(7) . . . . ?
C27 C35 C34 C31 -176.0(5) . . . . ?
C27 C28 C29 C30 2.8(10) . . . . ?
C41 C42 C37 N6 179.6(4) . . . . ?
C41 C42 C37 C38 -0.2(7) . . . . ?
C41 C40 C39 C38 -1.5(11) . . . . ?
C41 C40 C39 C54 175.6(7) . . . . ?
C30 C34 C31 C32 -179.9(6) . . . . ?
C32 C33 C36 N6 -137.6(5) . . . . ?
C31 C34 C30 C29 175.6(6) . . . . ?
C53 C13 C14 C15 -177.6(6) . . . . ?
