#------------------------------------------------------------------------------
#$Date: 2023-05-10 01:51:12 +0300 (Wed, 10 May 2023) $
#$Revision: 283634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712989.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_7712989
loop_
_publ_author_name
'Khrizanforova, Vera'
'Fayzullin, Robert R.'
'Bogomyakov, Artem'
'Morozov, Vladimir'
'Batulin, Ruslan Germanovich'
'Gerasimova, Tatiana'
'Islamov, Daut'
'Budnikova, Yulia H.'
_publ_section_title
;
 Cobalt(II) coordination to N4-acenaphthene-based ligand and its sodium
 complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00347G
_journal_year                    2023
_chemical_formula_moiety         'C48 H28 Co N8, C4 H8 O'
_chemical_formula_sum            'C52 H36 Co N8 O'
_chemical_formula_weight         847.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5990(2)
_cell_length_b                   23.0619(4)
_cell_length_c                   15.4307(3)
_cell_measurement_reflns_used    16993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9320
_cell_measurement_theta_min      3.5390
_cell_volume                     3910.13(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'XtaLAB Synergy, single source at home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.552
_diffrn_reflns_theta_min         3.580
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_recrystallization_method 'THF/hexane, -35 °C'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7997
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0386
_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)+(0.0586P)²+1.2573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7228
_reflns_number_total             7997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00347g1.cif
_cod_data_source_block           bud429
_cod_original_cell_volume        3910.12(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712989
_shelx_shelxl_version_number     2018/3
_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_min   0.345
_shelx_estimated_absorpt_t_max   0.559
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.84069(3) 0.75348(2) 0.52322(2) 0.02614(9) Uani 1 1 d . . . . .
N1 N 0.84548(12) 0.69657(6) 0.43470(9) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.78751(14) 0.60357(7) 0.30357(10) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.70099(12) 0.78390(6) 0.42268(10) 0.0263(3) Uani 1 1 d . . . . .
N4 N 0.49596(14) 0.64808(7) 0.26177(11) 0.0322(3) Uani 1 1 d . . . . .
N5 N 0.85388(12) 0.72601(6) 0.64276(9) 0.0220(3) Uani 1 1 d . . . . .
N6 N 0.95578(12) 0.67169(6) 0.81824(10) 0.0241(3) Uani 1 1 d . . . . .
N7 N 0.94930(12) 0.81472(6) 0.59237(9) 0.0241(3) Uani 1 1 d . . . . .
N8 N 1.21669(14) 0.74266(6) 0.82102(11) 0.0288(3) Uani 1 1 d . . . . .
C31 C 0.67317(15) 0.75072(7) 0.34515(12) 0.0233(3) Uani 1 1 d . . . . .
C32 C 0.58877(15) 0.77038(8) 0.26333(12) 0.0269(3) Uani 1 1 d . . . . .
H32 H 0.574279 0.748344 0.208857 0.032 Uiso 1 1 calc R U . . .
C33 C 0.52705(15) 0.82133(8) 0.26166(13) 0.0316(4) Uani 1 1 d . . . . .
H33 H 0.469238 0.834616 0.206492 0.038 Uiso 1 1 calc R U . . .
C34 C 0.55048(17) 0.85339(8) 0.34230(15) 0.0361(4) Uani 1 1 d . . . . .
H34 H 0.506234 0.887845 0.343721 0.043 Uiso 1 1 calc R U . . .
C35 C 0.63884(16) 0.83401(8) 0.41945(14) 0.0331(4) Uani 1 1 d . . . . .
H35 H 0.657332 0.856927 0.473338 0.040 Uiso 1 1 calc R U . . .
C41 C 0.59036(16) 0.64183(8) 0.23013(12) 0.0288(4) Uani 1 1 d . . . . .
C42 C 0.5756(2) 0.62728(10) 0.14037(14) 0.0460(5) Uani 1 1 d . . . . .
H42 H 0.644623 0.622647 0.120529 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4597(2) 0.61953(12) 0.07967(15) 0.0522(6) Uani 1 1 d . . . . .
H43 H 0.447768 0.609858 0.017551 0.063 Uiso 1 1 calc R U . . .
C44 C 0.36219(19) 0.62607(9) 0.11094(14) 0.0405(5) Uani 1 1 d . . . . .
H44 H 0.281316 0.621041 0.071042 0.049 Uiso 1 1 calc R U . . .
C45 C 0.38465(17) 0.64018(9) 0.20195(14) 0.0366(4) Uani 1 1 d . . . . .
H45 H 0.316873 0.644519 0.223292 0.044 Uiso 1 1 calc R U . . .
C71 C 0.99201(14) 0.80474(7) 0.68474(11) 0.0222(3) Uani 1 1 d . . . . .
C72 C 1.06038(14) 0.84726(7) 0.74464(12) 0.0250(3) Uani 1 1 d . . . . .
H72 H 1.088045 0.840656 0.808789 0.030 Uiso 1 1 calc R U . . .
C73 C 1.08690(16) 0.89859(8) 0.70953(13) 0.0292(4) Uani 1 1 d . . . . .
H73 H 1.132316 0.927797 0.749436 0.035 Uiso 1 1 calc R U . . .
C74 C 1.04690(16) 0.90755(8) 0.61522(13) 0.0311(4) Uani 1 1 d . . . . .
H74 H 1.066544 0.942308 0.590008 0.037 Uiso 1 1 calc R U . . .
C75 C 0.97868(16) 0.86528(7) 0.55953(13) 0.0288(4) Uani 1 1 d . . . . .
H75 H 0.950803 0.871634 0.495323 0.035 Uiso 1 1 calc R U . . .
C81 C 1.12748(15) 0.73484(7) 0.85844(12) 0.0238(3) Uani 1 1 d . . . . .
C82 C 1.14698(16) 0.73794(8) 0.95186(13) 0.0271(3) Uani 1 1 d . . . . .
H82 H 1.082000 0.731448 0.975650 0.033 Uiso 1 1 calc R U . . .
C83 C 1.26259(18) 0.75063(8) 1.00985(14) 0.0321(4) Uani 1 1 d . . . . .
H83 H 1.278216 0.753569 1.074007 0.039 Uiso 1 1 calc R U . . .
C84 C 1.35509(17) 0.75896(8) 0.97231(14) 0.0337(4) Uani 1 1 d . . . . .
H84 H 1.435548 0.767524 1.010230 0.040 Uiso 1 1 calc R U . . .
C85 C 1.32777(17) 0.75453(8) 0.87840(14) 0.0316(4) Uani 1 1 d . . . . .
H85 H 1.391702 0.760266 0.853241 0.038 Uiso 1 1 calc R U . . .
C101 C 0.91858(14) 0.64978(7) 0.44133(11) 0.0241(3) Uani 1 1 d . . . . .
C102 C 0.89190(15) 0.60602(7) 0.37460(12) 0.0263(3) Uani 1 1 d . . . . .
C103 C 0.98972(16) 0.56267(8) 0.40069(12) 0.0281(4) Uani 1 1 d . . . . .
C104 C 1.01196(17) 0.51079(8) 0.36534(14) 0.0323(4) Uani 1 1 d . . . . .
H104 H 0.957979 0.496367 0.309349 0.039 Uiso 1 1 calc R U . . .
C105 C 1.11764(17) 0.47933(8) 0.41464(15) 0.0354(4) Uani 1 1 d . . . . .
H105 H 1.133893 0.443522 0.390414 0.042 Uiso 1 1 calc R U . . .
C106 C 1.19721(17) 0.49853(8) 0.49579(15) 0.0350(4) Uani 1 1 d . . . . .
H106 H 1.266792 0.475950 0.526566 0.042 Uiso 1 1 calc R U . . .
C107 C 1.17646(15) 0.55221(8) 0.53453(13) 0.0313(4) Uani 1 1 d . . . . .
C108 C 1.24523(16) 0.57759(9) 0.61930(14) 0.0344(4) Uani 1 1 d . . . . .
H108 H 1.317433 0.559181 0.656436 0.041 Uiso 1 1 calc R U . . .
C109 C 1.20770(15) 0.62877(9) 0.64788(13) 0.0326(4) Uani 1 1 d . . . . .
H109 H 1.255551 0.644966 0.704597 0.039 Uiso 1 1 calc R U . . .
C110 C 1.10011(15) 0.65829(8) 0.59578(12) 0.0282(4) Uani 1 1 d . . . . .
H110 H 1.075809 0.693273 0.617438 0.034 Uiso 1 1 calc R U . . .
C111 C 1.03231(14) 0.63490(7) 0.51337(12) 0.0255(3) Uani 1 1 d . . . . .
C112 C 1.07199(15) 0.58235(8) 0.48415(12) 0.0274(3) Uani 1 1 d . . . . .
C113 C 0.74371(14) 0.69781(7) 0.35602(11) 0.0232(3) Uani 1 1 d . . . . .
C114 C 0.71335(16) 0.64922(8) 0.29787(11) 0.0267(3) Uani 1 1 d . . . . .
C201 C 0.80565(14) 0.67775(7) 0.66735(11) 0.0224(3) Uani 1 1 d . . . . .
C202 C 0.85361(14) 0.65260(7) 0.75431(11) 0.0231(3) Uani 1 1 d . . . . .
C203 C 0.77918(15) 0.60152(7) 0.75801(12) 0.0248(3) Uani 1 1 d . . . . .
C204 C 0.78019(16) 0.55947(7) 0.82143(13) 0.0293(4) Uani 1 1 d . . . . .
H204 H 0.840949 0.559376 0.879854 0.035 Uiso 1 1 calc R U . . .
C205 C 0.68820(17) 0.51612(8) 0.79753(13) 0.0327(4) Uani 1 1 d . . . . .
H205 H 0.688763 0.486960 0.841158 0.039 Uiso 1 1 calc R U . . .
C206 C 0.59863(17) 0.51468(8) 0.71402(14) 0.0317(4) Uani 1 1 d . . . . .
H206 H 0.538439 0.485124 0.701161 0.038 Uiso 1 1 calc R U . . .
C207 C 0.59555(15) 0.55738(7) 0.64646(13) 0.0272(3) Uani 1 1 d . . . . .
C208 C 0.51094(15) 0.56266(8) 0.55697(13) 0.0291(4) Uani 1 1 d . . . . .
H208 H 0.445294 0.536013 0.536771 0.035 Uiso 1 1 calc R U . . .
C209 C 0.52315(16) 0.60602(8) 0.49922(13) 0.0297(4) Uani 1 1 d . . . . .
H209 H 0.465982 0.608265 0.439385 0.036 Uiso 1 1 calc R U . . .
C210 C 0.61855(15) 0.64752(8) 0.52627(12) 0.0263(3) Uani 1 1 d . . . . .
H210 H 0.625795 0.676874 0.485123 0.032 Uiso 1 1 calc R U . . .
C211 C 0.69990(14) 0.64428(7) 0.61303(12) 0.0234(3) Uani 1 1 d . . . . .
C212 C 0.68717(15) 0.59918(7) 0.67171(12) 0.0247(3) Uani 1 1 d . . . . .
C213 C 0.95211(15) 0.74977(6) 0.71174(12) 0.0214(3) Uani 1 1 d . . . . .
C214 C 1.00501(14) 0.71953(7) 0.79402(11) 0.0230(3) Uani 1 1 d . . . . .
O1 O 1.18464(18) 0.51644(8) 0.97818(14) 0.0333(6) Uani 0.688(4) 1 d D U P A 1
C1 C 1.2629(4) 0.48225(18) 0.9450(3) 0.0352(9) Uani 0.688(4) 1 d D U P A 1
H1A H 1.220261 0.446681 0.915530 0.042 Uiso 0.688(4) 1 calc R U P A 1
H1B H 1.335700 0.470682 0.996153 0.042 Uiso 0.688(4) 1 calc R U P A 1
C2 C 1.3002(5) 0.51811(19) 0.8762(4) 0.0442(10) Uani 0.688(4) 1 d D U P A 1
H2A H 1.287265 0.496390 0.818534 0.053 Uiso 0.688(4) 1 calc R U P A 1
H2B H 1.386890 0.529596 0.900981 0.053 Uiso 0.688(4) 1 calc R U P A 1
C3 C 1.2161(6) 0.5717(3) 0.8607(7) 0.0366(11) Uani 0.688(4) 1 d D U P A 1
H3A H 1.260905 0.606421 0.891692 0.044 Uiso 0.688(4) 1 calc R U P A 1
H3B H 1.178642 0.580140 0.794651 0.044 Uiso 0.688(4) 1 calc R U P A 1
C4 C 1.1216(3) 0.55297(15) 0.9032(2) 0.0346(7) Uani 0.688(4) 1 d D U P A 1
H4A H 1.086595 0.587014 0.924916 0.042 Uiso 0.688(4) 1 calc R U P A 1
H4B H 1.054927 0.531429 0.858369 0.042 Uiso 0.688(4) 1 calc R U P A 1
O2 O 1.3202(4) 0.56580(17) 0.8704(3) 0.0348(13) Uani 0.312(4) 1 d D U P A 2
C5 C 1.1986(12) 0.5781(6) 0.8678(15) 0.037(3) Uani 0.312(4) 1 d D U P A 2
H5A H 1.144222 0.580548 0.803626 0.044 Uiso 0.312(4) 1 calc R U P A 2
H5B H 1.195433 0.615567 0.898321 0.044 Uiso 0.312(4) 1 calc R U P A 2
C6 C 1.1592(7) 0.5293(3) 0.9171(7) 0.0432(17) Uani 0.312(4) 1 d D U P A 2
H6A H 1.072531 0.519298 0.886816 0.052 Uiso 0.312(4) 1 calc R U P A 2
H6B H 1.171334 0.539543 0.981722 0.052 Uiso 0.312(4) 1 calc R U P A 2
C7 C 1.2429(10) 0.4789(4) 0.9103(7) 0.044(2) Uani 0.312(4) 1 d D U P A 2
H7A H 1.292576 0.465439 0.971823 0.053 Uiso 0.312(4) 1 calc R U P A 2
H7B H 1.194944 0.445912 0.876056 0.053 Uiso 0.312(4) 1 calc R U P A 2
C8 C 1.3223(9) 0.5046(3) 0.8595(8) 0.042(2) Uani 0.312(4) 1 d D U P A 2
H8A H 1.406527 0.489761 0.885041 0.050 Uiso 0.312(4) 1 calc R U P A 2
H8B H 1.290590 0.494122 0.793913 0.050 Uiso 0.312(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Co1 N5 116.85(6) . . ?
N1 Co1 N7 136.28(6) . . ?
N5 Co1 N7 82.80(6) . . ?
N1 Co1 N3 83.51(6) . . ?
N5 Co1 N3 131.85(6) . . ?
N7 Co1 N3 113.12(6) . . ?
C101 N1 C113 114.58(14) . . ?
C101 N1 Co1 130.88(12) . . ?
C113 N1 Co1 113.45(10) . . ?
C114 N2 C102 114.16(15) . . ?
C35 N3 C31 118.10(15) . . ?
C35 N3 Co1 128.60(13) . . ?
C31 N3 Co1 113.07(11) . . ?
C45 N4 C41 117.01(16) . . ?
C201 N5 C213 114.71(14) . . ?
C201 N5 Co1 129.14(11) . . ?
C213 N5 Co1 113.52(10) . . ?
C214 N6 C202 114.50(14) . . ?
C75 N7 C71 118.82(14) . . ?
C75 N7 Co1 127.50(12) . . ?
C71 N7 Co1 113.56(11) . . ?
C85 N8 C81 116.90(16) . . ?
N3 C31 C32 120.49(15) . . ?
N3 C31 C113 113.79(15) . . ?
C32 C31 C113 125.60(16) . . ?
C33 C32 C31 120.23(17) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.02(17) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 118.56(17) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N3 C35 C34 123.38(18) . . ?
N3 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
N4 C41 C42 122.52(18) . . ?
N4 C41 C114 116.35(15) . . ?
C42 C41 C114 121.10(17) . . ?
C41 C42 C43 119.5(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 118.7(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 118.33(19) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N4 C45 C44 124.01(19) . . ?
N4 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
N7 C71 C72 120.45(15) . . ?
N7 C71 C213 113.69(14) . . ?
C72 C71 C213 125.71(15) . . ?
C73 C72 C71 119.41(16) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C72 C73 C74 119.78(16) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 118.77(16) . . ?
C75 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
N7 C75 C74 122.71(17) . . ?
N7 C75 H75 118.6 . . ?
C74 C75 H75 118.6 . . ?
N8 C81 C82 123.07(16) . . ?
N8 C81 C214 116.34(15) . . ?
C82 C81 C214 120.53(14) . . ?
C83 C82 C81 118.97(16) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
C82 C83 C84 118.58(18) . . ?
C82 C83 H83 120.7 . . ?
C84 C83 H83 120.7 . . ?
C85 C84 C83 118.62(18) . . ?
C85 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
N8 C85 C84 123.86(17) . . ?
N8 C85 H85 118.1 . . ?
C84 C85 H85 118.1 . . ?
N1 C101 C102 122.09(15) . . ?
N1 C101 C111 129.19(15) . . ?
C102 C101 C111 108.72(14) . . ?
N2 C102 C101 123.75(15) . . ?
N2 C102 C103 127.43(16) . . ?
C101 C102 C103 108.60(15) . . ?
C104 C103 C112 119.01(17) . . ?
C104 C103 C102 135.34(18) . . ?
C112 C103 C102 105.59(15) . . ?
C103 C104 C105 118.22(19) . . ?
C103 C104 H104 120.9 . . ?
C105 C104 H104 120.9 . . ?
C106 C105 C104 122.61(18) . . ?
C106 C105 H105 118.7 . . ?
C104 C105 H105 118.7 . . ?
C105 C106 C107 120.55(17) . . ?
C105 C106 H106 119.7 . . ?
C107 C106 H106 119.7 . . ?
C112 C107 C108 115.99(17) . . ?
C112 C107 C106 115.50(18) . . ?
C108 C107 C106 128.45(17) . . ?
C109 C108 C107 120.34(17) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C108 C109 C110 122.60(18) . . ?
C108 C109 H109 118.7 . . ?
C110 C109 H109 118.7 . . ?
C111 C110 C109 118.28(17) . . ?
C111 C110 H110 120.9 . . ?
C109 C110 H110 120.9 . . ?
C110 C111 C112 118.79(16) . . ?
C110 C111 C101 135.94(16) . . ?
C112 C111 C101 105.26(15) . . ?
C107 C112 C103 124.11(17) . . ?
C107 C112 C111 124.01(17) . . ?
C103 C112 C111 111.80(15) . . ?
N1 C113 C114 120.46(15) . . ?
N1 C113 C31 114.00(14) . . ?
C114 C113 C31 125.44(15) . . ?
N2 C114 C113 123.87(16) . . ?
N2 C114 C41 114.00(15) . . ?
C113 C114 C41 121.89(15) . . ?
N5 C201 C202 122.36(15) . . ?
N5 C201 C211 128.22(15) . . ?
C202 C201 C211 109.41(14) . . ?
N6 C202 C201 123.39(15) . . ?
N6 C202 C203 128.39(15) . . ?
C201 C202 C203 108.06(14) . . ?
C204 C203 C212 118.32(16) . . ?
C204 C203 C202 136.09(16) . . ?
C212 C203 C202 105.59(14) . . ?
C203 C204 C205 118.47(17) . . ?
C203 C204 H204 120.8 . . ?
C205 C204 H204 120.8 . . ?
C206 C205 C204 122.68(17) . . ?
C206 C205 H205 118.7 . . ?
C204 C205 H205 118.7 . . ?
C205 C206 C207 120.25(16) . . ?
C205 C206 H206 119.9 . . ?
C207 C206 H206 119.9 . . ?
C212 C207 C208 116.09(16) . . ?
C212 C207 C206 115.76(16) . . ?
C208 C207 C206 128.15(16) . . ?
C209 C208 C207 120.63(16) . . ?
C209 C208 H208 119.7 . . ?
C207 C208 H208 119.7 . . ?
C208 C209 C210 122.08(17) . . ?
C208 C209 H209 119.0 . . ?
C210 C209 H209 119.0 . . ?
C211 C210 C209 118.54(16) . . ?
C211 C210 H210 120.7 . . ?
C209 C210 H210 120.7 . . ?
C210 C211 C212 118.95(15) . . ?
C210 C211 C201 135.94(16) . . ?
C212 C211 C201 105.11(14) . . ?
C207 C212 C203 124.50(16) . . ?
C207 C212 C211 123.69(16) . . ?
C203 C212 C211 111.80(15) . . ?
N5 C213 C214 120.45(14) . . ?
N5 C213 C71 112.31(14) . . ?
C214 C213 C71 127.16(15) . . ?
N6 C214 C213 123.72(15) . . ?
N6 C214 C81 113.96(14) . . ?
C213 C214 C81 122.09(14) . . ?
C1 O1 C4 104.9(3) . . ?
O1 C1 C2 108.0(3) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 C3 103.7(3) . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C4 C3 C2 102.3(3) . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
O1 C4 C3 105.4(4) . . ?
O1 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C8 O2 C5 104.4(8) . . ?
O2 C5 C6 107.0(7) . . ?
O2 C5 H5A 110.3 . . ?
C6 C5 H5A 110.3 . . ?
O2 C5 H5B 110.3 . . ?
C6 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 C7 103.2(6) . . ?
C5 C6 H6A 111.1 . . ?
C7 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
C7 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C6 104.1(6) . . ?
C8 C7 H7A 110.9 . . ?
C6 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
O2 C8 C7 107.0(6) . . ?
O2 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O2 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9079(14) . ?
Co1 N5 1.9095(14) . ?
Co1 N7 1.9643(14) . ?
Co1 N3 1.9784(15) . ?
N1 C101 1.356(2) . ?
N1 C113 1.396(2) . ?
N2 C114 1.345(2) . ?
N2 C102 1.349(2) . ?
N3 C35 1.354(2) . ?
N3 C31 1.369(2) . ?
N4 C45 1.337(2) . ?
N4 C41 1.342(2) . ?
N5 C201 1.353(2) . ?
N5 C213 1.398(2) . ?
N6 C214 1.349(2) . ?
N6 C202 1.350(2) . ?
N7 C75 1.358(2) . ?
N7 C71 1.370(2) . ?
N8 C85 1.337(2) . ?
N8 C81 1.349(2) . ?
C31 C32 1.402(2) . ?
C31 C113 1.449(2) . ?
C32 C33 1.372(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.382(3) . ?
C41 C114 1.484(2) . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C71 C72 1.405(2) . ?
C71 C213 1.456(2) . ?
C72 C73 1.377(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.394(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C81 C82 1.388(2) . ?
C81 C214 1.492(2) . ?
C82 C83 1.384(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.386(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(3) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C101 C102 1.404(2) . ?
C101 C111 1.468(2) . ?
C102 C103 1.468(2) . ?
C103 C104 1.373(2) . ?
C103 C112 1.410(3) . ?
C104 C105 1.418(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.369(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.428(3) . ?
C106 H106 0.9500 . ?
C107 C112 1.397(2) . ?
C107 C108 1.422(3) . ?
C108 C109 1.378(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.423(2) . ?
C109 H109 0.9500 . ?
C110 C111 1.373(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.420(2) . ?
C113 C114 1.408(2) . ?
C201 C202 1.403(2) . ?
C201 C211 1.464(2) . ?
C202 C203 1.472(2) . ?
C203 C204 1.375(2) . ?
C203 C212 1.416(2) . ?
C204 C205 1.422(3) . ?
C204 H204 0.9500 . ?
C205 C206 1.372(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.426(3) . ?
C206 H206 0.9500 . ?
C207 C212 1.395(2) . ?
C207 C208 1.420(3) . ?
C208 C209 1.377(3) . ?
C208 H208 0.9500 . ?
C209 C210 1.421(2) . ?
C209 H209 0.9500 . ?
C210 C211 1.371(2) . ?
C210 H210 0.9500 . ?
C211 C212 1.417(2) . ?
C213 C214 1.406(2) . ?
O1 C1 1.416(4) . ?
O1 C4 1.429(3) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.546(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2 C8 1.423(7) . ?
O2 C5 1.427(8) . ?
C5 C6 1.511(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.539(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.507(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
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
C35 N3 C31 C32 4.4(2) . . . . ?
Co1 N3 C31 C32 -170.59(12) . . . . ?
C35 N3 C31 C113 -179.36(14) . . . . ?
Co1 N3 C31 C113 5.64(17) . . . . ?
N3 C31 C32 C33 -4.4(2) . . . . ?
C113 C31 C32 C33 179.82(15) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C33 C34 C35 3.0(3) . . . . ?
C31 N3 C35 C34 -0.7(3) . . . . ?
Co1 N3 C35 C34 173.44(14) . . . . ?
C33 C34 C35 N3 -3.1(3) . . . . ?
C45 N4 C41 C42 -0.7(3) . . . . ?
C45 N4 C41 C114 -178.46(16) . . . . ?
N4 C41 C42 C43 0.9(3) . . . . ?
C114 C41 C42 C43 178.6(2) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C41 N4 C45 C44 0.1(3) . . . . ?
C43 C44 C45 N4 0.2(3) . . . . ?
C75 N7 C71 C72 2.8(2) . . . . ?
Co1 N7 C71 C72 -173.34(11) . . . . ?
C75 N7 C71 C213 178.64(14) . . . . ?
Co1 N7 C71 C213 2.46(16) . . . . ?
N7 C71 C72 C73 -1.7(2) . . . . ?
C213 C71 C72 C73 -176.94(15) . . . . ?
C71 C72 C73 C74 -0.7(2) . . . . ?
C72 C73 C74 C75 1.8(3) . . . . ?
C71 N7 C75 C74 -1.7(2) . . . . ?
Co1 N7 C75 C74 173.88(13) . . . . ?
C73 C74 C75 N7 -0.6(3) . . . . ?
C85 N8 C81 C82 -0.8(2) . . . . ?
C85 N8 C81 C214 -177.87(15) . . . . ?
N8 C81 C82 C83 1.2(3) . . . . ?
C214 C81 C82 C83 178.16(15) . . . . ?
C81 C82 C83 C84 -0.9(3) . . . . ?
C82 C83 C84 C85 0.3(3) . . . . ?
C81 N8 C85 C84 0.1(3) . . . . ?
C83 C84 C85 N8 0.1(3) . . . . ?
C113 N1 C101 C102 -0.9(2) . . . . ?
Co1 N1 C101 C102 166.14(12) . . . . ?
C113 N1 C101 C111 179.35(15) . . . . ?
Co1 N1 C101 C111 -13.6(2) . . . . ?
C114 N2 C102 C101 4.5(2) . . . . ?
C114 N2 C102 C103 178.48(16) . . . . ?
N1 C101 C102 N2 -6.4(3) . . . . ?
C111 C101 C102 N2 173.34(15) . . . . ?
N1 C101 C102 C103 178.61(14) . . . . ?
C111 C101 C102 C103 -1.62(18) . . . . ?
N2 C102 C103 C104 2.8(3) . . . . ?
C101 C102 C103 C104 177.56(19) . . . . ?
N2 C102 C103 C112 -174.12(16) . . . . ?
C101 C102 C103 C112 0.60(18) . . . . ?
C112 C103 C104 C105 -0.2(2) . . . . ?
C102 C103 C104 C105 -176.88(18) . . . . ?
C103 C104 C105 C106 0.4(3) . . . . ?
C104 C105 C106 C107 -0.2(3) . . . . ?
C105 C106 C107 C112 -0.2(2) . . . . ?
C105 C106 C107 C108 176.84(18) . . . . ?
C112 C107 C108 C109 0.3(3) . . . . ?
C106 C107 C108 C109 -176.68(18) . . . . ?
C107 C108 C109 C110 0.4(3) . . . . ?
C108 C109 C110 C111 -0.8(3) . . . . ?
C109 C110 C111 C112 0.4(2) . . . . ?
C109 C110 C111 C101 178.67(17) . . . . ?
N1 C101 C111 C110 3.3(3) . . . . ?
C102 C101 C111 C110 -176.49(19) . . . . ?
N1 C101 C111 C112 -178.26(16) . . . . ?
C102 C101 C111 C112 1.99(17) . . . . ?
C108 C107 C112 C103 -177.08(16) . . . . ?
C106 C107 C112 C103 0.3(2) . . . . ?
C108 C107 C112 C111 -0.7(2) . . . . ?
C106 C107 C112 C111 176.66(16) . . . . ?
C104 C103 C112 C107 -0.1(3) . . . . ?
C102 C103 C112 C107 177.43(15) . . . . ?
C104 C103 C112 C111 -176.85(15) . . . . ?
C102 C103 C112 C111 0.70(19) . . . . ?
C110 C111 C112 C107 0.4(2) . . . . ?
C101 C111 C112 C107 -178.39(15) . . . . ?
C110 C111 C112 C103 177.14(15) . . . . ?
C101 C111 C112 C103 -1.65(18) . . . . ?
C101 N1 C113 C114 9.3(2) . . . . ?
Co1 N1 C113 C114 -160.05(12) . . . . ?
C101 N1 C113 C31 -174.06(13) . . . . ?
Co1 N1 C113 C31 16.57(17) . . . . ?
N3 C31 C113 N1 -14.5(2) . . . . ?
C32 C31 C113 N1 161.55(15) . . . . ?
N3 C31 C113 C114 161.96(15) . . . . ?
C32 C31 C113 C114 -22.0(3) . . . . ?
C102 N2 C114 C113 4.4(2) . . . . ?
C102 N2 C114 C41 -169.97(14) . . . . ?
N1 C113 C114 N2 -11.8(2) . . . . ?
C31 C113 C114 N2 171.95(15) . . . . ?
N1 C113 C114 C41 162.12(15) . . . . ?
C31 C113 C114 C41 -14.1(3) . . . . ?
N4 C41 C114 N2 124.13(17) . . . . ?
C42 C41 C114 N2 -53.7(2) . . . . ?
N4 C41 C114 C113 -50.4(2) . . . . ?
C42 C41 C114 C113 131.8(2) . . . . ?
C213 N5 C201 C202 -2.1(2) . . . . ?
Co1 N5 C201 C202 158.07(12) . . . . ?
C213 N5 C201 C211 177.02(14) . . . . ?
Co1 N5 C201 C211 -22.8(2) . . . . ?
C214 N6 C202 C201 3.8(2) . . . . ?
C214 N6 C202 C203 178.76(15) . . . . ?
N5 C201 C202 N6 -4.7(2) . . . . ?
C211 C201 C202 N6 176.05(14) . . . . ?
N5 C201 C202 C203 179.51(13) . . . . ?
C211 C201 C202 C203 0.21(17) . . . . ?
N6 C202 C203 C204 3.2(3) . . . . ?
C201 C202 C203 C204 178.80(19) . . . . ?
N6 C202 C203 C212 -176.53(15) . . . . ?
C201 C202 C203 C212 -0.97(17) . . . . ?
C212 C203 C204 C205 -0.6(2) . . . . ?
C202 C203 C204 C205 179.63(18) . . . . ?
C203 C204 C205 C206 -0.1(3) . . . . ?
C204 C205 C206 C207 0.6(3) . . . . ?
C205 C206 C207 C212 -0.3(2) . . . . ?
C205 C206 C207 C208 179.75(17) . . . . ?
C212 C207 C208 C209 1.8(2) . . . . ?
C206 C207 C208 C209 -178.33(17) . . . . ?
C207 C208 C209 C210 -0.9(3) . . . . ?
C208 C209 C210 C211 -0.6(2) . . . . ?
C209 C210 C211 C212 1.1(2) . . . . ?
C209 C210 C211 C201 -178.26(16) . . . . ?
N5 C201 C211 C210 0.8(3) . . . . ?
C202 C201 C211 C210 -179.91(18) . . . . ?
N5 C201 C211 C212 -178.62(15) . . . . ?
C202 C201 C211 C212 0.63(17) . . . . ?
C208 C207 C212 C203 179.49(15) . . . . ?
C206 C207 C212 C203 -0.4(2) . . . . ?
C208 C207 C212 C211 -1.3(2) . . . . ?
C206 C207 C212 C211 178.83(15) . . . . ?
C204 C203 C212 C207 0.9(2) . . . . ?
C202 C203 C212 C207 -179.26(15) . . . . ?
C204 C203 C212 C211 -178.41(15) . . . . ?
C202 C203 C212 C211 1.41(18) . . . . ?
C210 C211 C212 C207 -0.2(2) . . . . ?
C201 C211 C212 C207 179.38(15) . . . . ?
C210 C211 C212 C203 179.14(14) . . . . ?
C201 C211 C212 C203 -1.28(18) . . . . ?
C201 N5 C213 C214 9.2(2) . . . . ?
Co1 N5 C213 C214 -154.19(12) . . . . ?
C201 N5 C213 C71 -173.94(13) . . . . ?
Co1 N5 C213 C71 22.70(16) . . . . ?
N7 C71 C213 N5 -16.15(18) . . . . ?
C72 C71 C213 N5 159.39(15) . . . . ?
N7 C71 C213 C214 160.49(15) . . . . ?
C72 C71 C213 C214 -24.0(3) . . . . ?
C202 N6 C214 C213 3.6(2) . . . . ?
C202 N6 C214 C81 -170.96(13) . . . . ?
N5 C213 C214 N6 -10.6(2) . . . . ?
C71 C213 C214 N6 173.03(15) . . . . ?
N5 C213 C214 C81 163.60(14) . . . . ?
C71 C213 C214 C81 -12.8(2) . . . . ?
N8 C81 C214 N6 127.51(16) . . . . ?
C82 C81 C214 N6 -49.7(2) . . . . ?
N8 C81 C214 C213 -47.2(2) . . . . ?
C82 C81 C214 C213 135.63(17) . . . . ?
C4 O1 C1 C2 31.7(4) . . . . ?
O1 C1 C2 C3 -10.3(6) . . . . ?
C1 C2 C3 C4 -13.6(7) . . . . ?
C1 O1 C4 C3 -40.9(5) . . . . ?
C2 C3 C4 O1 33.1(7) . . . . ?
C8 O2 C5 C6 37.6(16) . . . . ?
O2 C5 C6 C7 -23.2(17) . . . . ?
C5 C6 C7 C8 1.0(14) . . . . ?
C5 O2 C8 C7 -36.8(12) . . . . ?
C6 C7 C8 O2 21.6(11) . . . . ?
