#------------------------------------------------------------------------------
#$Date: 2026-04-15 00:02:38 +0200 (Wed 15 de Apr de 2026) $
#$Revision: 305537 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/57/7135736.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_7135736
loop_
_publ_author_name
'Razieh, Azaria C.'
'Redshaw, Carl'
'Sample, Harry C.'
'Hobson, Emily B.'
'Prior, Timothy J.'
'Mueller, Anja'
_publ_section_title
;
 Copper and manganese diazacalix[4]arene complexes: structural and
 cytotoxicity studies and use in ring opening polymerization of
 ε-caprolactone and δ-valerolactone
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00888G
_journal_year                    2026
_chemical_formula_sum            'C115 H117.5 Br6 Co3 N13.5 O4'
_chemical_formula_weight         2408.97
_chemical_properties_physical    Air-sensitive
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1zdlsr
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-08 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.542(2)
_cell_angle_beta                 113.361(3)
_cell_angle_gamma                106.394(3)
_cell_formula_units_Z            1
_cell_length_a                   14.2178(5)
_cell_length_b                   15.0893(4)
_cell_length_c                   15.4758(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2734.40(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46129
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    2.700
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1225
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.928
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.382(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         21759
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0528
_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)+(0.0694P)²+1.2675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.781
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                16667
_reflns_number_total             21759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00888g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        2734.40(16)
_cod_original_formula_sum        'C115 H117.50 Br6 Co3 N13.50 O4'
_cod_database_code               7135736
_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   0.855
_shelx_estimated_absorpt_t_max   0.923
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
N1 N 0.3716(6) 0.5655(5) 0.7336(5) 0.0211(15) Uani 1 1 d . . . . .
H1 H 0.332140 0.578374 0.681099 0.025 Uiso 1 1 calc R U . . .
N2 N 0.0743(6) 0.6174(5) 0.5738(5) 0.0217(15) Uani 1 1 d . . . . .
N3 N 0.0355(6) 0.7963(5) 0.2976(5) 0.0212(15) Uani 1 1 d . . . . .
H3 H 0.081098 0.782129 0.345339 0.025 Uiso 1 1 calc R U . . .
N4 N 0.2460(6) 0.8521(5) 0.6235(5) 0.0255(16) Uani 1 1 d . . . . .
C1 C 0.3908(7) 0.7662(6) 0.7510(6) 0.0240(18) Uani 1 1 d . . . . .
C2 C 0.4043(8) 0.8659(6) 0.7767(6) 0.0248(19) Uani 1 1 d . . . . .
C3 C 0.4885(8) 0.9352(6) 0.8708(6) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.497240 1.002141 0.885134 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5608(8) 0.9106(7) 0.9450(6) 0.0270(19) Uani 1 1 d . . . . .
C5 C 0.5449(8) 0.8136(6) 0.9209(6) 0.0273(19) Uani 1 1 d . . . . .
H5 H 0.592239 0.794783 0.970247 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4639(7) 0.7407(6) 0.8288(6) 0.0225(18) Uani 1 1 d . . . . .
C7 C 0.6467(8) 0.9905(6) 1.0482(6) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.5857(9) 1.0256(7) 1.0982(8) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.537555 0.969601 1.105043 0.064 Uiso 1 1 calc R U . . .
H8B H 0.640098 1.075577 1.165022 0.064 Uiso 1 1 calc R U . . .
H8C H 0.539830 1.054414 1.057226 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7217(9) 1.0779(7) 1.0377(7) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.761567 1.055185 1.005026 0.058 Uiso 1 1 calc R U . . .
H9B H 0.675749 1.106722 0.996690 0.058 Uiso 1 1 calc R U . . .
H9C H 0.776017 1.127884 1.104486 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7216(9) 0.9490(7) 1.1171(7) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.762372 0.925553 1.086043 0.065 Uiso 1 1 calc R U . . .
H10B H 0.775135 1.001160 1.182810 0.065 Uiso 1 1 calc DR U . . .
H10C H 0.674673 0.893942 1.126071 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4461(8) 0.6407(6) 0.8143(7) 0.0262(19) Uani 1 1 d . . . . .
H11 H 0.493419 0.627394 0.869051 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3472(7) 0.4651(6) 0.7213(6) 0.0215(18) Uani 1 1 d . . . . .
C13 C 0.4229(8) 0.4389(7) 0.7885(7) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.493632 0.488121 0.839732 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3957(8) 0.3406(6) 0.7815(7) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.447026 0.322491 0.828095 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2916(8) 0.2689(6) 0.7047(7) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.271553 0.201846 0.700189 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2182(8) 0.2946(6) 0.6357(7) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.148643 0.244558 0.583387 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2432(7) 0.3923(6) 0.6404(6) 0.0244(18) Uani 1 1 d . . . . .
C18 C 0.1583(8) 0.4157(6) 0.5622(6) 0.028(2) Uani 1 1 d . . . . .
H18A H 0.126134 0.364966 0.495154 0.033 Uiso 1 1 calc R U . . .
H18B H 0.196450 0.480441 0.559901 0.033 Uiso 1 1 calc R U . . .
C19 C 0.0620(7) 0.4187(6) 0.5857(6) 0.0249(18) Uani 1 1 d . . . . .
H19A H 0.000631 0.419634 0.526406 0.030 Uiso 1 1 calc R U . . .
H19B H 0.031808 0.358398 0.599038 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1021(7) 0.5077(6) 0.6749(6) 0.0226(18) Uani 1 1 d . . . . .
C21 C 0.1419(8) 0.5009(7) 0.7703(7) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.135895 0.438426 0.776676 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1903(7) 0.5838(7) 0.8564(6) 0.029(2) Uani 1 1 d . . . . .
H22 H 0.217255 0.577835 0.920886 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1993(8) 0.6760(6) 0.8481(6) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.233684 0.732910 0.906908 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1583(7) 0.6841(6) 0.7546(6) 0.0259(19) Uani 1 1 d . . . . .
H24 H 0.162074 0.746364 0.748800 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1113(7) 0.6016(6) 0.6687(6) 0.0215(17) Uani 1 1 d . . . . .
C26 C -0.0326(7) 0.5765(6) 0.5138(6) 0.0224(18) Uani 1 1 d . . . . .
H26 H -0.076279 0.531203 0.531803 0.027 Uiso 1 1 calc R U . . .
C27 C -0.0404(7) 0.6587(6) 0.3850(6) 0.0200(17) Uani 1 1 d . . . . .
C28 C -0.0924(7) 0.5927(6) 0.4221(6) 0.0224(18) Uani 1 1 d . . . . .
C29 C -0.2103(7) 0.5464(6) 0.3745(6) 0.0224(18) Uani 1 1 d . . . . .
H29 H -0.243379 0.500696 0.398962 0.027 Uiso 1 1 calc R U . . .
C30 C -0.2810(7) 0.5644(6) 0.2928(6) 0.0227(18) Uani 1 1 d . . . . .
C31 C -0.2310(8) 0.6282(6) 0.2586(7) 0.0271(19) Uani 1 1 d . . . . .
H31 H -0.276968 0.641203 0.202900 0.033 Uiso 1 1 calc R U . . .
C32 C -0.1149(7) 0.6759(6) 0.3013(6) 0.0230(18) Uani 1 1 d . . . . .
C33 C -0.4092(7) 0.5163(6) 0.2517(6) 0.0246(18) Uani 1 1 d . . . . .
C34 C -0.4361(8) 0.5494(7) 0.3351(8) 0.036(2) Uani 1 1 d . . . . .
H34A H -0.396806 0.530473 0.391546 0.054 Uiso 1 1 calc R U . . .
H34B H -0.411842 0.621340 0.357837 0.054 Uiso 1 1 calc R U . . .
H34C H -0.516907 0.517813 0.309663 0.054 Uiso 1 1 calc R U . . .
C35 C -0.4707(8) 0.5463(7) 0.1650(8) 0.039(2) Uani 1 1 d . . . . .
H35A H -0.453937 0.525277 0.110624 0.058 Uiso 1 1 calc R U . . .
H35B H -0.551399 0.514692 0.140157 0.058 Uiso 1 1 calc R U . . .
H35C H -0.446333 0.618219 0.188331 0.058 Uiso 1 1 calc R U . . .
C36 C -0.4515(8) 0.4021(6) 0.2124(7) 0.031(2) Uani 1 1 d . . . . .
H36A H -0.433960 0.381057 0.158590 0.047 Uiso 1 1 calc R U . . .
H36B H -0.414634 0.380705 0.267655 0.047 Uiso 1 1 calc R U . . .
H36C H -0.532645 0.372375 0.186155 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0714(7) 0.7472(6) 0.2624(6) 0.0248(19) Uani 1 1 d . . . . .
H37 H -0.122779 0.758888 0.208904 0.030 Uiso 1 1 calc R U . . .
C38 C 0.0861(7) 0.8706(6) 0.2667(6) 0.0212(18) Uani 1 1 d . . . . .
C39 C 0.0206(7) 0.8918(6) 0.1866(6) 0.0238(18) Uani 1 1 d . . . . .
H39 H -0.058223 0.855479 0.150834 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0693(8) 0.9651(6) 0.1588(6) 0.029(2) Uani 1 1 d . . . . .
H40 H 0.024254 0.979906 0.104126 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1840(8) 1.0172(6) 0.2105(6) 0.0265(19) Uani 1 1 d . . . . .
H41 H 0.218007 1.068716 0.192197 0.032 Uiso 1 1 calc R U . . .
C42 C 0.2480(8) 0.9947(6) 0.2874(7) 0.0274(19) Uani 1 1 d . . . . .
H42 H 0.327049 1.029298 0.320359 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2015(8) 0.9217(6) 0.3202(6) 0.0246(19) Uani 1 1 d . . . . .
C44 C 0.2781(8) 0.9051(6) 0.4106(7) 0.0270(19) Uani 1 1 d . . . . .
H44A H 0.348480 0.912101 0.408631 0.032 Uiso 1 1 calc R U . . .
H44B H 0.241944 0.836641 0.406254 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3061(7) 0.9772(6) 0.5115(6) 0.0273(19) Uani 1 1 d . . . . .
H45A H 0.364234 0.968439 0.566936 0.033 Uiso 1 1 calc R U . . .
H45B H 0.337655 1.045686 0.513980 0.033 Uiso 1 1 calc R U . . .
C46 C 0.2057(8) 0.9627(6) 0.5281(6) 0.0262(19) Uani 1 1 d . . . . .
C47 C 0.1349(7) 1.0111(6) 0.4898(6) 0.0239(18) Uani 1 1 d . . . . .
H47 H 0.153880 1.055015 0.457371 0.029 Uiso 1 1 calc R U . . .
C48 C 0.0414(8) 0.9961(7) 0.4983(7) 0.034(2) Uani 1 1 d . . . . .
H48 H -0.004630 1.029081 0.471042 0.041 Uiso 1 1 calc R U . . .
C49 C 0.0108(9) 0.9330(8) 0.5465(8) 0.040(2) Uani 1 1 d . . . . .
H49 H -0.055958 0.921880 0.551170 0.048 Uiso 1 1 calc R U . . .
C50 C 0.0810(9) 0.8867(8) 0.5876(8) 0.041(3) Uani 1 1 d . . . . .
H50 H 0.062626 0.843592 0.620932 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1776(8) 0.9042(6) 0.5793(6) 0.0265(19) Uani 1 1 d . . . . .
C52 C 0.3309(7) 0.9028(6) 0.7124(7) 0.0260(18) Uani 1 1 d . . . . .
H52 H 0.346900 0.971039 0.738230 0.031 Uiso 1 1 calc R U . . .
N5 N 0.9531(6) 0.5287(5) 1.1576(5) 0.0232(15) Uani 1 1 d . . . . .
H5A H 0.908599 0.545130 1.111367 0.028 Uiso 1 1 calc R U . . .
N6 N 0.7691(6) 0.4772(5) 0.8346(5) 0.0248(15) Uani 1 1 d . . . . .
N7 N 0.6251(6) 0.7518(5) 0.7182(5) 0.0222(15) Uani 1 1 d . . . . .
H7 H 0.668582 0.740012 0.769506 0.027 Uiso 1 1 calc R U . . .
N8 N 0.9309(6) 0.7143(5) 0.8895(5) 0.0249(15) Uani 1 1 d . . . . .
C61 C 1.0406(7) 0.6711(6) 1.0785(6) 0.0233(18) Uani 1 1 d . . . . .
C62 C 1.0951(7) 0.7344(6) 1.0406(6) 0.0213(17) Uani 1 1 d . . . . .
C63 C 1.2116(7) 0.7759(6) 1.0887(6) 0.0243(18) Uani 1 1 d . . . . .
H63 H 1.246582 0.820786 1.064648 0.029 Uiso 1 1 calc R U . . .
C64 C 1.2814(8) 0.7564(6) 1.1700(6) 0.027(2) Uani 1 1 d . . . . .
C65 C 1.2259(8) 0.6907(6) 1.2015(6) 0.027(2) Uani 1 1 d . . . . .
H65 H 1.268931 0.673039 1.254644 0.032 Uiso 1 1 calc R U . . .
C66 C 1.1081(7) 0.6482(6) 1.1588(6) 0.0227(18) Uani 1 1 d . . . . .
C67 C 1.4092(8) 0.7990(7) 1.2135(7) 0.030(2) Uani 1 1 d . . . . .
C68 C 1.4563(8) 0.9131(7) 1.2503(7) 0.036(2) Uani 1 1 d . . . . .
H68A H 1.419802 0.934042 1.194484 0.055 Uiso 1 1 calc R U . . .
H68B H 1.441773 0.937960 1.305193 0.055 Uiso 1 1 calc R U . . .
H68C H 1.537129 0.939735 1.274456 0.055 Uiso 1 1 calc R U . . .
C69 C 1.4368(10) 0.7625(8) 1.1297(8) 0.045(3) Uani 1 1 d . . . . .
H69A H 1.400429 0.782604 1.073167 0.067 Uiso 1 1 calc R U . . .
H69B H 1.517970 0.791405 1.155981 0.067 Uiso 1 1 calc R U . . .
H69C H 1.409463 0.690322 1.106656 0.067 Uiso 1 1 calc R U . . .
C70 C 1.4661(9) 0.7673(9) 1.3002(8) 0.046(3) Uani 1 1 d . . . . .
H70A H 1.547130 0.795904 1.325758 0.069 Uiso 1 1 calc R U . . .
H70B H 1.449498 0.790487 1.354165 0.069 Uiso 1 1 calc R U . . .
H70C H 1.438336 0.695115 1.276780 0.069 Uiso 1 1 calc R U . . .
C71 C 1.0612(8) 0.5767(6) 1.1934(6) 0.0266(19) Uani 1 1 d . . . . .
H71 H 1.110866 0.562436 1.245661 0.032 Uiso 1 1 calc R U . . .
C72 C 0.9002(7) 0.4527(6) 1.1859(6) 0.0237(18) Uani 1 1 d . . . . .
C73 C 0.9634(8) 0.4366(6) 1.2726(6) 0.029(2) Uani 1 1 d . . . . .
H73 H 1.040910 0.477214 1.314141 0.035 Uiso 1 1 calc R U . . .
C74 C 0.9115(8) 0.3607(6) 1.2968(6) 0.029(2) Uani 1 1 d . . . . .
H74 H 0.954120 0.347613 1.354020 0.035 Uiso 1 1 calc R U . . .
C75 C 0.7978(8) 0.3038(6) 1.2384(6) 0.030(2) Uani 1 1 d . . . . .
H75 H 0.761924 0.253540 1.256950 0.036 Uiso 1 1 calc R U . . .
C76 C 0.7361(8) 0.3204(6) 1.1522(6) 0.0249(18) Uani 1 1 d . . . . .
H76 H 0.658511 0.279660 1.111336 0.030 Uiso 1 1 calc R U . . .
C77 C 0.7856(7) 0.3954(6) 1.1248(6) 0.0244(18) Uani 1 1 d . . . . .
C78 C 0.7125(8) 0.4096(6) 1.0294(6) 0.0263(19) Uani 1 1 d . . . . .
H78A H 0.746430 0.478958 1.035046 0.032 Uiso 1 1 calc R U . . .
H78B H 0.637778 0.397440 1.023861 0.032 Uiso 1 1 calc R U . . .
C79 C 0.6982(7) 0.3400(6) 0.9327(6) 0.0251(18) Uani 1 1 d . . . . .
H79A H 0.669957 0.271021 0.929915 0.030 Uiso 1 1 calc R U . . .
H79B H 0.641437 0.345358 0.873314 0.030 Uiso 1 1 calc R U . . .
C80 C 0.8040(7) 0.3626(6) 0.9270(6) 0.0230(18) Uani 1 1 d . . . . .
C81 C 0.8792(8) 0.3204(6) 0.9722(7) 0.031(2) Uani 1 1 d . . . . .
H81 H 0.857213 0.272230 0.999430 0.037 Uiso 1 1 calc R U . . .
C82 C 0.9843(8) 0.3471(7) 0.9780(7) 0.038(2) Uani 1 1 d . . . . .
H82 H 1.033045 0.317844 1.009270 0.046 Uiso 1 1 calc R U . . .
C83 C 1.0173(8) 0.4170(7) 0.9378(8) 0.038(2) Uani 1 1 d . . . . .
H83 H 1.089667 0.437312 0.943321 0.046 Uiso 1 1 calc R U . . .
C84 C 0.9434(8) 0.4570(7) 0.8894(7) 0.036(2) Uani 1 1 d . . . . .
H84 H 0.964857 0.503024 0.859846 0.043 Uiso 1 1 calc R U . . .
C85 C 0.8399(8) 0.4308(6) 0.8839(6) 0.0235(18) Uani 1 1 d . . . . .
C86 C 0.6876(7) 0.4254(6) 0.7487(6) 0.0234(18) Uani 1 1 d . . . . .
H86 H 0.677214 0.358537 0.723950 0.028 Uiso 1 1 calc R U . . .
C87 C 0.6140(7) 0.5546(6) 0.7060(6) 0.0220(17) Uani 1 1 d . . . . .
C88 C 0.6060(7) 0.4560(6) 0.6813(6) 0.0242(18) Uani 1 1 d . . . . .
C89 C 0.5205(8) 0.3852(6) 0.5885(6) 0.0265(19) Uani 1 1 d . . . . .
H89 H 0.517232 0.319806 0.573806 0.032 Uiso 1 1 calc R U . . .
C90 C 0.4397(8) 0.4035(6) 0.5161(6) 0.0267(19) Uani 1 1 d . . . . .
C91 C 0.4494(7) 0.5017(6) 0.5371(6) 0.0244(18) Uani 1 1 d . . . . .
H91 H 0.396308 0.517727 0.489634 0.029 Uiso 1 1 calc R U . . .
C92 C 0.5377(7) 0.5770(6) 0.6286(6) 0.0244(18) Uani 1 1 d . . . . .
C93 C 0.3479(8) 0.3210(6) 0.4144(7) 0.030(2) Uani 1 1 d . . . . .
C94 C 0.2824(8) 0.2359(6) 0.4363(7) 0.034(2) Uani 1 1 d . . . . .
H94A H 0.334267 0.212524 0.479133 0.051 Uiso 1 1 calc R U . . .
H94B H 0.244673 0.259582 0.470889 0.051 Uiso 1 1 calc R U . . .
H94C H 0.226532 0.181495 0.372809 0.051 Uiso 1 1 calc R U . . .
C95 C 0.4070(8) 0.2843(6) 0.3589(7) 0.033(2) Uani 1 1 d . . . . .
H95A H 0.458541 0.260053 0.400746 0.050 Uiso 1 1 calc R U . . .
H95B H 0.350915 0.230742 0.294884 0.050 Uiso 1 1 calc R U . . .
H95C H 0.449013 0.338986 0.345923 0.050 Uiso 1 1 calc R U . . .
C96 C 0.2691(8) 0.3580(7) 0.3484(7) 0.038(2) Uani 1 1 d . . . . .
H96A H 0.311577 0.411991 0.335016 0.057 Uiso 1 1 calc R U . . .
H96B H 0.213194 0.303962 0.284637 0.057 Uiso 1 1 calc R U . . .
H96C H 0.231335 0.382049 0.382718 0.057 Uiso 1 1 calc R U . . .
C97 C 0.5469(7) 0.6740(6) 0.6382(6) 0.0219(17) Uani 1 1 d . . . . .
H97 H 0.493959 0.684048 0.584320 0.026 Uiso 1 1 calc R U . . .
C98 C 0.6471(7) 0.8532(6) 0.7306(7) 0.0259(19) Uani 1 1 d . . . . .
C99 C 0.5728(8) 0.8789(7) 0.6586(7) 0.032(2) Uani 1 1 d . . . . .
H99 H 0.505852 0.829243 0.602562 0.038 Uiso 1 1 calc R U . . .
C100 C 0.5986(8) 0.9777(7) 0.6706(8) 0.036(2) Uani 1 1 d . . . . .
H100 H 0.549314 0.995386 0.621616 0.043 Uiso 1 1 calc R U . . .
C101 C 0.6928(8) 1.0497(7) 0.7507(8) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.709622 1.117052 0.757516 0.046 Uiso 1 1 calc R U . . .
C102 C 0.7648(8) 1.0239(6) 0.8233(7) 0.034(2) Uani 1 1 d . . . . .
H102 H 0.830770 1.074465 0.879605 0.040 Uiso 1 1 calc R U . . .
C103 C 0.7419(7) 0.9256(6) 0.8145(6) 0.0248(18) Uani 1 1 d . . . . .
C104 C 0.8294(8) 0.9061(6) 0.8964(6) 0.029(2) Uani 1 1 d . . . . .
H10D H 0.856680 0.956356 0.962511 0.035 Uiso 1 1 calc R U . . .
H10E H 0.793333 0.840583 0.898383 0.035 Uiso 1 1 calc R U . . .
C105 C 0.9286(7) 0.9087(6) 0.8804(6) 0.0254(18) Uani 1 1 d . . . . .
H10F H 0.960217 0.971744 0.871857 0.031 Uiso 1 1 calc R U . . .
H10G H 0.987158 0.907087 0.941297 0.031 Uiso 1 1 calc R U . . .
C106 C 0.8994(7) 0.8248(6) 0.7909(6) 0.0218(17) Uani 1 1 d . . . . .
C107 C 0.8616(7) 0.8325(6) 0.6952(6) 0.0265(19) Uani 1 1 d . . . . .
H107 H 0.864073 0.894627 0.689862 0.032 Uiso 1 1 calc R U . . .
C108 C 0.8216(8) 0.7547(6) 0.6096(7) 0.029(2) Uani 1 1 d . . . . .
H108 H 0.797048 0.762960 0.546184 0.034 Uiso 1 1 calc R U . . .
C109 C 0.8174(8) 0.6652(7) 0.6162(6) 0.0280(19) Uani 1 1 d . . . . .
H109 H 0.786890 0.610100 0.556626 0.034 Uiso 1 1 calc R U . . .
C110 C 0.8572(8) 0.6536(6) 0.7094(6) 0.028(2) Uani 1 1 d . . . . .
H110 H 0.857161 0.591751 0.713880 0.033 Uiso 1 1 calc R U . . .
C111 C 0.8967(7) 0.7329(6) 0.7949(6) 0.0221(17) Uani 1 1 d . . . . .
C112 C 1.0385(8) 0.7512(6) 0.9485(6) 0.0279(19) Uani 1 1 d . . . . .
H112 H 1.084033 0.793132 0.929349 0.034 Uiso 1 1 calc R U . . .
N9 N 0.5687(7) 0.1854(5) 0.3022(7) 0.0346(18) Uani 1 1 d . . . . .
C121 C 0.4953(9) 0.1645(7) 0.2256(8) 0.0307(18) Uani 1 1 d . . . . .
C122 C 0.4029(8) 0.1373(7) 0.1273(7) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.431518 0.154349 0.082044 0.053 Uiso 1 1 calc R U . . .
H12B H 0.356277 0.173078 0.132001 0.053 Uiso 1 1 calc R U . . .
H12C H 0.358042 0.066072 0.100848 0.053 Uiso 1 1 calc R U . . .
N10 N 0.9957(17) 0.1240(15) 0.7581(15) 0.157(7) Uiso 1 1 d D . . . .
N11 N 0.754(2) -0.1395(19) 0.3374(18) 0.201(10) Uiso 1 1 d D . . . .
N12 N 0.992(3) 1.164(2) 1.111(2) 0.112(9) Uiso 0.5 1 d D . P . .
N13 N 0.2431(8) -0.0828(7) -0.0763(7) 0.050(2) Uiso 1 1 d D . . . .
C123 C 0.9485(16) 0.1740(14) 0.7278(15) 0.113(6) Uiso 1 1 d D . . . .
C124 C 0.8799(11) 0.2249(10) 0.6950(10) 0.073(4) Uiso 1 1 d D . . . .
H12D H 0.809020 0.179023 0.635281 0.110 Uiso 1 1 calc R U . . .
H12E H 0.917902 0.278369 0.678191 0.110 Uiso 1 1 calc R U . . .
H12F H 0.865058 0.252647 0.748706 0.110 Uiso 1 1 calc R U . . .
C125 C 0.743(3) -0.098(2) 0.405(2) 0.191(12) Uiso 1 1 d D . . . .
C126 C 0.7357(17) -0.0491(15) 0.4960(15) 0.124(7) Uiso 1 1 d D . . . .
H12G H 0.710304 -0.098926 0.523004 0.186 Uiso 1 1 calc R U . . .
H12H H 0.682316 -0.018171 0.476404 0.186 Uiso 1 1 calc R U . . .
H12I H 0.809504 0.001326 0.547658 0.186 Uiso 1 1 calc R U . . .
C127 C 0.991(3) 1.163(3) 1.186(2) 0.093(10) Uiso 0.5 1 d D . P . .
C128 C 0.979(2) 1.148(3) 1.273(2) 0.162(19) Uiso 0.5 1 d D . P . .
H12J H 1.046394 1.194460 1.335828 0.243 Uiso 0.5 1 calc DR U P . .
H12K H 0.968613 1.080099 1.270469 0.243 Uiso 0.5 1 calc DR U P . .
H12L H 0.913782 1.159204 1.271791 0.243 Uiso 0.5 1 calc DR U P . .
C129 C 0.2023(8) -0.0484(7) -0.1148(7) 0.038(2) Uiso 1 1 d D . . . .
C130 C 0.1693(13) 0.0368(10) -0.1476(12) 0.095(5) Uiso 1 1 d D . . . .
H13A H 0.227385 0.101384 -0.098632 0.142 Uiso 1 1 calc R U . . .
H13B H 0.097643 0.030475 -0.150213 0.142 Uiso 1 1 calc R U . . .
H13C H 0.162599 0.030842 -0.214270 0.142 Uiso 1 1 calc R U . . .
N14A N 0.1770(14) 0.1814(12) 0.0349(13) 0.073(3) Uiso 0.659(13) 1 d D U P A 1
C131 C 0.2185(18) 0.2507(16) 0.0112(17) 0.073(3) Uiso 0.659(13) 1 d D U P A 1
C132 C 0.2694(18) 0.2950(15) -0.0462(17) 0.073(3) Uiso 0.659(13) 1 d D U P A 1
N14B N 0.229(3) 0.288(3) 0.070(2) 0.073(3) Uiso 0.341(13) 1 d D U P A 2
C133 C 0.253(3) 0.317(3) 0.012(3) 0.073(3) Uiso 0.341(13) 1 d D U P A 2
C134 C 0.273(4) 0.328(3) -0.072(3) 0.073(3) Uiso 0.341(13) 1 d D U P A 2
O1 O 0.3183(5) 0.6978(4) 0.6637(4) 0.0247(13) Uani 1 1 d . . . . .
O2 O 0.0660(5) 0.7000(4) 0.4213(4) 0.0244(12) Uani 1 1 d . . . . .
O3 O 0.9326(5) 0.6312(4) 1.0411(4) 0.0282(13) Uani 1 1 d . . . . .
O4 O 0.6874(5) 0.6254(4) 0.7901(4) 0.0251(13) Uani 1 1 d . . . . .
Co1 Co 0.19167(9) 0.70276(8) 0.54401(8) 0.0228(2) Uani 1 1 d . . . . .
Co2 Co 0.81008(9) 0.62379(8) 0.91297(8) 0.0247(3) Uani 1 1 d . . . . .
Co3 Co 0.68509(10) 0.21394(8) 0.44478(9) 0.0305(3) Uani 1 1 d . . . . .
Br1 Br 0.27689(7) 0.64530(6) 0.44349(6) 0.0292(2) Uani 1 1 d . . . . .
Br2 Br 0.71331(7) 0.66608(6) 1.00837(6) 0.0285(2) Uani 1 1 d . . . . .
Br3 Br 0.76148(8) 0.38551(6) 0.54098(7) 0.0364(2) Uani 1 1 d . . . . .
Br4 Br 0.57526(8) 0.12985(7) 0.51096(7) 0.0379(2) Uani 1 1 d . . . . .
Br5 Br 0.81870(9) 0.15723(7) 0.42421(7) 0.0421(2) Uani 1 1 d . . . . .
Br6 Br 0.44138(9) 0.16834(7) -0.08689(7) 0.0406(2) Uani 1 1 d . . . . .
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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC04494A 2019
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
C11 N1 C12 126.5(7) . . ?
C11 N1 H1 116.8 . . ?
C12 N1 H1 116.8 . . ?
C26 N2 C25 115.6(7) . . ?
C26 N2 Co1 125.1(5) . . ?
C25 N2 Co1 119.2(5) . . ?
C37 N3 C38 126.8(7) . . ?
C37 N3 H3 116.6 . . ?
C38 N3 H3 116.6 . . ?
C52 N4 C51 115.8(7) . . ?
C52 N4 Co1 126.3(5) . . ?
C51 N4 Co1 117.8(5) . . ?
O1 C1 C2 124.5(8) . . ?
O1 C1 C6 119.1(7) . . ?
C2 C1 C6 116.4(8) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 C52 115.5(7) . . ?
C1 C2 C52 124.0(8) . . ?
C2 C3 C4 123.0(8) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 116.4(8) . . ?
C5 C4 C7 124.1(8) . . ?
C3 C4 C7 119.4(8) . . ?
C4 C5 C6 123.9(8) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C11 119.8(7) . . ?
C5 C6 C1 119.9(7) . . ?
C11 C6 C1 120.0(8) . . ?
C8 C7 C9 109.3(7) . . ?
C8 C7 C4 108.9(8) . . ?
C9 C7 C4 111.0(8) . . ?
C8 C7 C10 107.9(8) . . ?
C9 C7 C10 108.6(8) . . ?
C4 C7 C10 111.0(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 126.2(8) . . ?
N1 C11 H11 116.9 . . ?
C6 C11 H11 116.9 . . ?
C13 C12 N1 120.0(8) . . ?
C13 C12 C17 121.1(7) . . ?
N1 C12 C17 118.9(7) . . ?
C12 C13 C14 120.2(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.1(8) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.6(8) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.7(9) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 117.2(8) . . ?
C16 C17 C18 119.0(8) . . ?
C12 C17 C18 123.8(7) . . ?
C17 C18 C19 111.9(7) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 111.4(7) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C25 117.6(7) . . ?
C21 C20 C19 119.0(7) . . ?
C25 C20 C19 123.1(7) . . ?
C22 C21 C20 121.2(8) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.0(8) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.9(8) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.2(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 121.1(7) . . ?
C24 C25 N2 116.6(7) . . ?
C20 C25 N2 122.2(7) . . ?
N2 C26 C28 126.5(8) . . ?
N2 C26 H26 116.7 . . ?
C28 C26 H26 116.7 . . ?
O2 C27 C28 123.3(7) . . ?
O2 C27 C32 120.9(7) . . ?
C28 C27 C32 115.8(7) . . ?
C29 C28 C27 119.7(7) . . ?
C29 C28 C26 115.9(7) . . ?
C27 C28 C26 124.1(8) . . ?
C30 C29 C28 123.3(7) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C31 C30 C29 116.7(8) . . ?
C31 C30 C33 124.0(8) . . ?
C29 C30 C33 119.1(7) . . ?
C30 C31 C32 123.1(8) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C31 C32 C27 121.4(8) . . ?
C31 C32 C37 118.0(8) . . ?
C27 C32 C37 120.5(8) . . ?
C34 C33 C35 108.7(7) . . ?
C34 C33 C30 109.4(7) . . ?
C35 C33 C30 111.1(7) . . ?
C34 C33 C36 109.8(7) . . ?
C35 C33 C36 107.9(7) . . ?
C30 C33 C36 110.0(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C32 122.9(8) . . ?
N3 C37 H37 118.6 . . ?
C32 C37 H37 118.6 . . ?
C39 C38 C43 121.4(8) . . ?
C39 C38 N3 120.3(8) . . ?
C43 C38 N3 118.2(7) . . ?
C40 C39 C38 120.2(8) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.8(8) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 122.3(8) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C42 116.4(8) . . ?
C38 C43 C44 124.5(8) . . ?
C42 C43 C44 119.1(8) . . ?
C43 C44 C45 113.2(7) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 113.1(7) . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C44 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C51 C46 C47 116.8(8) . . ?
C51 C46 C45 123.6(8) . . ?
C47 C46 C45 119.6(7) . . ?
C48 C47 C46 121.5(8) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 121.4(8) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 118.2(9) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C51 C50 C49 119.5(9) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C46 C51 C50 122.5(8) . . ?
C46 C51 N4 121.3(8) . . ?
C50 C51 N4 116.0(8) . . ?
N4 C52 C2 126.6(8) . . ?
N4 C52 H52 116.7 . . ?
C2 C52 H52 116.7 . . ?
C71 N5 C72 126.9(7) . . ?
C71 N5 H5A 116.5 . . ?
C72 N5 H5A 116.5 . . ?
C86 N6 C85 117.1(7) . . ?
C86 N6 Co2 125.6(6) . . ?
C85 N6 Co2 117.2(5) . . ?
C97 N7 C98 127.1(7) . . ?
C97 N7 H7 116.4 . . ?
C98 N7 H7 116.4 . . ?
C112 N8 C111 114.6(7) . . ?
C112 N8 Co2 126.0(6) . . ?
C111 N8 Co2 119.1(5) . . ?
O3 C61 C66 118.8(7) . . ?
O3 C61 C62 123.5(7) . . ?
C66 C61 C62 117.7(8) . . ?
C63 C62 C61 118.6(7) . . ?
C63 C62 C112 116.5(8) . . ?
C61 C62 C112 124.6(8) . . ?
C62 C63 C64 125.1(8) . . ?
C62 C63 H63 117.5 . . ?
C64 C63 H63 117.5 . . ?
C65 C64 C63 114.8(8) . . ?
C65 C64 C67 123.2(7) . . ?
C63 C64 C67 121.8(8) . . ?
C64 C65 C66 123.4(8) . . ?
C64 C65 H65 118.3 . . ?
C66 C65 H65 118.3 . . ?
C65 C66 C61 120.3(8) . . ?
C65 C66 C71 117.7(7) . . ?
C61 C66 C71 121.8(8) . . ?
C70 C67 C64 112.0(8) . . ?
C70 C67 C69 108.7(8) . . ?
C64 C67 C69 108.9(8) . . ?
C70 C67 C68 109.1(8) . . ?
C64 C67 C68 109.8(7) . . ?
C69 C67 C68 108.2(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 C66 124.1(8) . . ?
N5 C71 H71 117.9 . . ?
C66 C71 H71 117.9 . . ?
C77 C72 C73 121.6(8) . . ?
C77 C72 N5 118.4(7) . . ?
C73 C72 N5 120.0(8) . . ?
C74 C73 C72 119.1(9) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C73 C74 C75 120.5(8) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 119.8(8) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C77 C76 C75 121.4(8) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C72 117.6(8) . . ?
C76 C77 C78 118.5(8) . . ?
C72 C77 C78 123.9(7) . . ?
C77 C78 C79 112.8(7) . . ?
C77 C78 H78A 109.0 . . ?
C79 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
C79 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
C80 C79 C78 113.1(7) . . ?
C80 C79 H79A 109.0 . . ?
C78 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C78 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C81 C80 C85 116.0(8) . . ?
C81 C80 C79 120.1(7) . . ?
C85 C80 C79 123.7(7) . . ?
C82 C81 C80 122.2(8) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C83 C82 C81 119.5(8) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C82 C83 C84 119.5(9) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C85 C84 C83 120.8(8) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C84 C85 C80 121.8(7) . . ?
C84 C85 N6 117.6(7) . . ?
C80 C85 N6 120.6(8) . . ?
N6 C86 C88 127.7(7) . . ?
N6 C86 H86 116.1 . . ?
C88 C86 H86 116.1 . . ?
O4 C87 C88 124.9(7) . . ?
O4 C87 C92 118.3(7) . . ?
C88 C87 C92 116.7(7) . . ?
C89 C88 C87 119.4(8) . . ?
C89 C88 C86 118.1(7) . . ?
C87 C88 C86 122.5(8) . . ?
C90 C89 C88 124.7(8) . . ?
C90 C89 H89 117.7 . . ?
C88 C89 H89 117.7 . . ?
C89 C90 C91 116.8(8) . . ?
C89 C90 C93 121.6(7) . . ?
C91 C90 C93 121.6(8) . . ?
C90 C91 C92 120.6(8) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C97 C92 C91 116.3(7) . . ?
C97 C92 C87 122.3(8) . . ?
C91 C92 C87 121.4(7) . . ?
C96 C93 C94 110.2(8) . . ?
C96 C93 C95 108.4(7) . . ?
C94 C93 C95 110.0(7) . . ?
C96 C93 C90 112.1(7) . . ?
C94 C93 C90 108.4(7) . . ?
C95 C93 C90 107.6(8) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N7 C97 C92 123.4(7) . . ?
N7 C97 H97 118.3 . . ?
C92 C97 H97 118.3 . . ?
C103 C98 C99 120.6(8) . . ?
C103 C98 N7 119.1(7) . . ?
C99 C98 N7 120.4(8) . . ?
C100 C99 C98 119.0(9) . . ?
C100 C99 H99 120.5 . . ?
C98 C99 H99 120.5 . . ?
C101 C100 C99 121.4(9) . . ?
C101 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C100 C101 C102 119.4(9) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 H101 120.3 . . ?
C103 C102 C101 121.2(9) . . ?
C103 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
C98 C103 C102 118.4(8) . . ?
C98 C103 C104 125.0(7) . . ?
C102 C103 C104 116.5(8) . . ?
C105 C104 C103 113.4(7) . . ?
C105 C104 H10D 108.9 . . ?
C103 C104 H10D 108.9 . . ?
C105 C104 H10E 108.9 . . ?
C103 C104 H10E 108.9 . . ?
H10D C104 H10E 107.7 . . ?
C106 C105 C104 113.3(7) . . ?
C106 C105 H10F 108.9 . . ?
C104 C105 H10F 108.9 . . ?
C106 C105 H10G 108.9 . . ?
C104 C105 H10G 108.9 . . ?
H10F C105 H10G 107.7 . . ?
C111 C106 C107 116.2(8) . . ?
C111 C106 C105 122.9(7) . . ?
C107 C106 C105 120.6(7) . . ?
C108 C107 C106 122.9(8) . . ?
C108 C107 H107 118.5 . . ?
C106 C107 H107 118.5 . . ?
C109 C108 C107 119.2(8) . . ?
C109 C108 H108 120.4 . . ?
C107 C108 H108 120.4 . . ?
C108 C109 C110 120.7(8) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C111 C110 C109 119.2(8) . . ?
C111 C110 H110 120.4 . . ?
C109 C110 H110 120.4 . . ?
C110 C111 C106 121.8(7) . . ?
C110 C111 N8 116.5(7) . . ?
C106 C111 N8 121.7(7) . . ?
N8 C112 C62 125.9(8) . . ?
N8 C112 H112 117.0 . . ?
C62 C112 H112 117.0 . . ?
C121 N9 Co3 172.3(8) . . ?
N9 C121 C122 179.0(11) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
N10 C123 C124 171(2) . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
N11 C125 C126 175(3) . . ?
C125 C126 H12G 109.5 . . ?
C125 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C125 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
N12 C127 C128 173(4) . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
H12J C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
N13 C129 C130 161.7(13) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
N14A C131 C132 154(2) . . ?
N14B C133 C134 167(4) . . ?
C1 O1 Co1 129.7(5) . . ?
C27 O2 Co1 130.8(5) . . ?
C61 O3 Co2 130.2(5) . . ?
C87 O4 Co2 129.7(5) . . ?
O2 Co1 O1 176.6(2) . . ?
O2 Co1 N2 89.0(2) . . ?
O1 Co1 N2 90.7(3) . . ?
O2 Co1 N4 94.7(2) . . ?
O1 Co1 N4 88.5(2) . . ?
N2 Co1 N4 110.3(3) . . ?
O2 Co1 Br1 91.49(16) . . ?
O1 Co1 Br1 86.05(16) . . ?
N2 Co1 Br1 127.85(18) . . ?
N4 Co1 Br1 121.6(2) . . ?
O3 Co2 O4 175.9(2) . . ?
O3 Co2 N8 89.1(3) . . ?
O4 Co2 N8 90.6(3) . . ?
O3 Co2 N6 94.9(3) . . ?
O4 Co2 N6 89.0(2) . . ?
N8 Co2 N6 108.5(3) . . ?
O3 Co2 Br2 88.78(18) . . ?
O4 Co2 Br2 88.30(16) . . ?
N8 Co2 Br2 130.59(19) . . ?
N6 Co2 Br2 120.9(2) . . ?
N9 Co3 Br3 110.0(2) . . ?
N9 Co3 Br5 104.2(2) . . ?
Br3 Co3 Br5 113.94(6) . . ?
N9 Co3 Br4 102.8(2) . . ?
Br3 Co3 Br4 106.20(5) . . ?
Br5 Co3 Br4 118.89(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
N1 C11 1.295(11) . ?
N1 C12 1.411(10) . ?
N1 H1 0.8800 . ?
N2 C26 1.294(11) . ?
N2 C25 1.445(10) . ?
N2 Co1 2.071(7) . ?
N3 C37 1.304(11) . ?
N3 C38 1.426(10) . ?
N3 H3 0.8800 . ?
N4 C52 1.295(11) . ?
N4 C51 1.466(10) . ?
N4 Co1 2.084(7) . ?
C1 O1 1.301(10) . ?
C1 C2 1.412(11) . ?
C1 C6 1.447(11) . ?
C2 C3 1.395(12) . ?
C2 C52 1.455(12) . ?
C3 C4 1.401(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(12) . ?
C4 C7 1.533(12) . ?
C5 C6 1.387(12) . ?
C5 H5 0.9500 . ?
C6 C11 1.412(11) . ?
C7 C8 1.503(13) . ?
C7 C9 1.528(13) . ?
C7 C10 1.552(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C12 C13 1.383(11) . ?
C12 C17 1.423(12) . ?
C13 C14 1.392(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.517(12) . ?
C18 C19 1.561(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.494(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.395(12) . ?
C20 C25 1.412(11) . ?
C21 C22 1.392(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(11) . ?
C24 H24 0.9500 . ?
C26 C28 1.448(11) . ?
C26 H26 0.9500 . ?
C27 O2 1.283(10) . ?
C27 C28 1.420(11) . ?
C27 C32 1.438(11) . ?
C28 C29 1.413(12) . ?
C29 C30 1.401(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.353(12) . ?
C30 C33 1.550(12) . ?
C31 C32 1.397(12) . ?
C31 H31 0.9500 . ?
C32 C37 1.443(11) . ?
C33 C34 1.516(13) . ?
C33 C35 1.518(12) . ?
C33 C36 1.552(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C39 1.384(11) . ?
C38 C43 1.388(12) . ?
C39 C40 1.372(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.356(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.514(12) . ?
C44 C45 1.537(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.377(12) . ?
C46 C47 1.418(11) . ?
C47 C48 1.348(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(13) . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
N5 C71 1.314(12) . ?
N5 C72 1.431(10) . ?
N5 H5A 0.8800 . ?
N6 C86 1.254(11) . ?
N6 C85 1.446(10) . ?
N6 Co2 2.084(7) . ?
N7 C97 1.318(10) . ?
N7 C98 1.429(10) . ?
N7 H7 0.8800 . ?
N8 C112 1.300(11) . ?
N8 C111 1.462(10) . ?
N8 Co2 2.077(7) . ?
C61 O3 1.299(10) . ?
C61 C66 1.413(11) . ?
C61 C62 1.423(11) . ?
C62 C63 1.392(12) . ?
C62 C112 1.447(11) . ?
C63 C64 1.407(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(12) . ?
C64 C67 1.538(13) . ?
C65 C66 1.413(12) . ?
C65 H65 0.9500 . ?
C66 C71 1.416(12) . ?
C67 C70 1.515(12) . ?
C67 C69 1.543(12) . ?
C67 C68 1.547(13) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 0.9500 . ?
C72 C77 1.397(12) . ?
C72 C73 1.402(12) . ?
C73 C74 1.382(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.393(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.530(12) . ?
C78 C79 1.547(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.487(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.417(11) . ?
C80 C85 1.418(11) . ?
C81 C82 1.393(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.395(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.373(13) . ?
C84 H84 0.9500 . ?
C86 C88 1.477(11) . ?
C86 H86 0.9500 . ?
C87 O4 1.289(10) . ?
C87 C88 1.420(11) . ?
C87 C92 1.437(11) . ?
C88 C89 1.397(12) . ?
C89 C90 1.391(12) . ?
C89 H89 0.9500 . ?
C90 C91 1.406(11) . ?
C90 C93 1.549(12) . ?
C91 C92 1.419(12) . ?
C91 H91 0.9500 . ?
C92 C97 1.404(11) . ?
C93 C96 1.512(13) . ?
C93 C94 1.543(12) . ?
C93 C95 1.548(13) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C98 C103 1.382(12) . ?
C98 C99 1.407(12) . ?
C99 C100 1.385(12) . ?
C99 H99 0.9500 . ?
C100 C101 1.353(14) . ?
C100 H100 0.9500 . ?
C101 C102 1.395(12) . ?
C101 H101 0.9500 . ?
C102 C103 1.393(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.531(11) . ?
C104 C105 1.517(12) . ?
C104 H10D 0.9900 . ?
C104 H10E 0.9900 . ?
C105 C106 1.496(11) . ?
C105 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C106 C111 1.390(11) . ?
C106 C107 1.403(11) . ?
C107 C108 1.363(12) . ?
C107 H107 0.9500 . ?
C108 C109 1.361(12) . ?
C108 H108 0.9500 . ?
C109 C110 1.393(11) . ?
C109 H109 0.9500 . ?
C110 C111 1.377(12) . ?
C110 H110 0.9500 . ?
C112 H112 0.9500 . ?
N9 C121 1.131(12) . ?
N9 Co3 2.028(9) . ?
C121 C122 1.439(15) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
N10 C123 1.190(16) . ?
N11 C125 1.191(19) . ?
N12 C127 1.17(2) . ?
N13 C129 0.990(9) . ?
C123 C124 1.409(16) . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 C126 1.520(19) . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 C128 1.48(2) . ?
C128 H12J 0.9800 . ?
C128 H12K 0.9800 . ?
C128 H12L 0.9800 . ?
C129 C130 1.594(11) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
N14A C131 1.246(15) . ?
C131 C132 1.496(16) . ?
N14B C133 1.202(17) . ?
C133 C134 1.472(18) . ?
O1 Co1 2.041(5) . ?
O2 Co1 2.009(6) . ?
O3 Co2 2.011(6) . ?
O4 Co2 2.018(6) . ?
Co1 Br1 2.4875(13) . ?
Co2 Br2 2.4917(14) . ?
Co3 Br3 2.3846(14) . ?
Co3 Br5 2.3938(15) . ?
Co3 Br4 2.4015(14) . ?
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
O1 C1 C2 C3 -176.6(8) . . . . ?
C6 C1 C2 C3 3.4(12) . . . . ?
O1 C1 C2 C52 6.8(14) . . . . ?
C6 C1 C2 C52 -173.2(8) . . . . ?
C1 C2 C3 C4 -2.1(14) . . . . ?
C52 C2 C3 C4 174.8(8) . . . . ?
C2 C3 C4 C5 -0.1(14) . . . . ?
C2 C3 C4 C7 -176.7(8) . . . . ?
C3 C4 C5 C6 0.8(14) . . . . ?
C7 C4 C5 C6 177.2(9) . . . . ?
C4 C5 C6 C11 -173.5(9) . . . . ?
C4 C5 C6 C1 0.7(14) . . . . ?
O1 C1 C6 C5 177.3(8) . . . . ?
C2 C1 C6 C5 -2.8(12) . . . . ?
O1 C1 C6 C11 -8.5(12) . . . . ?
C2 C1 C6 C11 171.4(8) . . . . ?
C5 C4 C7 C8 -112.4(10) . . . . ?
C3 C4 C7 C8 64.0(11) . . . . ?
C5 C4 C7 C9 127.2(10) . . . . ?
C3 C4 C7 C9 -56.5(11) . . . . ?
C5 C4 C7 C10 6.3(13) . . . . ?
C3 C4 C7 C10 -177.4(9) . . . . ?
C12 N1 C11 C6 -174.5(8) . . . . ?
C5 C6 C11 N1 177.9(8) . . . . ?
C1 C6 C11 N1 3.7(13) . . . . ?
C11 N1 C12 C13 -17.2(12) . . . . ?
C11 N1 C12 C17 161.4(8) . . . . ?
N1 C12 C13 C14 175.0(8) . . . . ?
C17 C12 C13 C14 -3.5(13) . . . . ?
C12 C13 C14 C15 0.9(14) . . . . ?
C13 C14 C15 C16 1.5(14) . . . . ?
C14 C15 C16 C17 -1.2(14) . . . . ?
C15 C16 C17 C12 -1.4(12) . . . . ?
C15 C16 C17 C18 -179.7(8) . . . . ?
C13 C12 C17 C16 3.8(12) . . . . ?
N1 C12 C17 C16 -174.8(7) . . . . ?
C13 C12 C17 C18 -178.0(8) . . . . ?
N1 C12 C17 C18 3.5(12) . . . . ?
C16 C17 C18 C19 78.9(9) . . . . ?
C12 C17 C18 C19 -99.4(9) . . . . ?
C17 C18 C19 C20 71.2(9) . . . . ?
C18 C19 C20 C21 -91.3(9) . . . . ?
C18 C19 C20 C25 82.8(10) . . . . ?
C25 C20 C21 C22 -0.8(13) . . . . ?
C19 C20 C21 C22 173.6(8) . . . . ?
C20 C21 C22 C23 0.2(14) . . . . ?
C21 C22 C23 C24 1.3(14) . . . . ?
C22 C23 C24 C25 -2.1(14) . . . . ?
C23 C24 C25 C20 1.5(13) . . . . ?
C23 C24 C25 N2 -177.6(8) . . . . ?
C21 C20 C25 C24 -0.1(13) . . . . ?
C19 C20 C25 C24 -174.2(8) . . . . ?
C21 C20 C25 N2 179.1(8) . . . . ?
C19 C20 C25 N2 4.9(13) . . . . ?
C26 N2 C25 C24 -113.4(8) . . . . ?
Co1 N2 C25 C24 65.8(9) . . . . ?
C26 N2 C25 C20 67.4(10) . . . . ?
Co1 N2 C25 C20 -113.3(8) . . . . ?
C25 N2 C26 C28 170.1(7) . . . . ?
Co1 N2 C26 C28 -9.2(11) . . . . ?
O2 C27 C28 C29 -176.7(7) . . . . ?
C32 C27 C28 C29 2.1(10) . . . . ?
O2 C27 C28 C26 10.2(12) . . . . ?
C32 C27 C28 C26 -171.0(7) . . . . ?
N2 C26 C28 C29 -174.3(7) . . . . ?
N2 C26 C28 C27 -0.9(13) . . . . ?
C27 C28 C29 C30 -2.2(11) . . . . ?
C26 C28 C29 C30 171.5(7) . . . . ?
C28 C29 C30 C31 1.4(11) . . . . ?
C28 C29 C30 C33 -174.9(7) . . . . ?
C29 C30 C31 C32 -0.6(12) . . . . ?
C33 C30 C31 C32 175.5(8) . . . . ?
C30 C31 C32 C27 0.8(12) . . . . ?
C30 C31 C32 C37 -176.1(8) . . . . ?
O2 C27 C32 C31 177.4(7) . . . . ?
C28 C27 C32 C31 -1.5(11) . . . . ?
O2 C27 C32 C37 -5.9(11) . . . . ?
C28 C27 C32 C37 175.3(7) . . . . ?
C31 C30 C33 C34 -117.0(9) . . . . ?
C29 C30 C33 C34 59.0(10) . . . . ?
C31 C30 C33 C35 2.9(11) . . . . ?
C29 C30 C33 C35 178.9(7) . . . . ?
C31 C30 C33 C36 122.3(9) . . . . ?
C29 C30 C33 C36 -61.7(10) . . . . ?
C38 N3 C37 C32 -177.4(7) . . . . ?
C31 C32 C37 N3 179.4(8) . . . . ?
C27 C32 C37 N3 2.5(12) . . . . ?
C37 N3 C38 C39 -5.2(12) . . . . ?
C37 N3 C38 C43 173.5(8) . . . . ?
C43 C38 C39 C40 -0.4(12) . . . . ?
N3 C38 C39 C40 178.3(7) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C39 C40 C41 C42 1.0(13) . . . . ?
C40 C41 C42 C43 -2.7(13) . . . . ?
C39 C38 C43 C42 -1.1(12) . . . . ?
N3 C38 C43 C42 -179.8(7) . . . . ?
C39 C38 C43 C44 177.9(7) . . . . ?
N3 C38 C43 C44 -0.8(12) . . . . ?
C41 C42 C43 C38 2.7(12) . . . . ?
C41 C42 C43 C44 -176.4(8) . . . . ?
C38 C43 C44 C45 -95.4(10) . . . . ?
C42 C43 C44 C45 83.6(10) . . . . ?
C43 C44 C45 C46 66.4(10) . . . . ?
C44 C45 C46 C51 93.7(10) . . . . ?
C44 C45 C46 C47 -86.4(9) . . . . ?
C51 C46 C47 C48 -3.6(13) . . . . ?
C45 C46 C47 C48 176.5(8) . . . . ?
C46 C47 C48 C49 0.8(14) . . . . ?
C47 C48 C49 C50 1.1(15) . . . . ?
C48 C49 C50 C51 -0.2(15) . . . . ?
C47 C46 C51 C50 4.6(13) . . . . ?
C45 C46 C51 C50 -175.5(8) . . . . ?
C47 C46 C51 N4 -179.0(7) . . . . ?
C45 C46 C51 N4 1.0(13) . . . . ?
C49 C50 C51 C46 -2.8(15) . . . . ?
C49 C50 C51 N4 -179.4(9) . . . . ?
C52 N4 C51 C46 84.9(10) . . . . ?
Co1 N4 C51 C46 -99.8(8) . . . . ?
C52 N4 C51 C50 -98.4(10) . . . . ?
Co1 N4 C51 C50 76.9(9) . . . . ?
C51 N4 C52 C2 173.0(8) . . . . ?
Co1 N4 C52 C2 -1.9(13) . . . . ?
C3 C2 C52 N4 -178.4(8) . . . . ?
C1 C2 C52 N4 -1.6(14) . . . . ?
O3 C61 C62 C63 177.8(7) . . . . ?
C66 C61 C62 C63 -4.5(11) . . . . ?
O3 C61 C62 C112 -9.0(13) . . . . ?
C66 C61 C62 C112 168.6(7) . . . . ?
C61 C62 C63 C64 3.4(12) . . . . ?
C112 C62 C63 C64 -170.3(8) . . . . ?
C62 C63 C64 C65 0.0(12) . . . . ?
C62 C63 C64 C67 175.1(8) . . . . ?
C63 C64 C65 C66 -2.2(12) . . . . ?
C67 C64 C65 C66 -177.3(8) . . . . ?
C64 C65 C66 C61 1.0(13) . . . . ?
C64 C65 C66 C71 175.8(8) . . . . ?
O3 C61 C66 C65 -179.7(7) . . . . ?
C62 C61 C66 C65 2.5(12) . . . . ?
O3 C61 C66 C71 5.7(12) . . . . ?
C62 C61 C66 C71 -172.1(7) . . . . ?
C65 C64 C67 C70 -5.0(12) . . . . ?
C63 C64 C67 C70 -179.7(8) . . . . ?
C65 C64 C67 C69 115.2(9) . . . . ?
C63 C64 C67 C69 -59.4(10) . . . . ?
C65 C64 C67 C68 -126.5(9) . . . . ?
C63 C64 C67 C68 58.9(10) . . . . ?
C72 N5 C71 C66 177.0(7) . . . . ?
C65 C66 C71 N5 -177.4(8) . . . . ?
C61 C66 C71 N5 -2.6(13) . . . . ?
C71 N5 C72 C77 -166.0(8) . . . . ?
C71 N5 C72 C73 13.4(12) . . . . ?
C77 C72 C73 C74 1.5(12) . . . . ?
N5 C72 C73 C74 -177.9(7) . . . . ?
C72 C73 C74 C75 -2.3(13) . . . . ?
C73 C74 C75 C76 2.6(13) . . . . ?
C74 C75 C76 C77 -2.0(12) . . . . ?
C75 C76 C77 C72 1.0(12) . . . . ?
C75 C76 C77 C78 -179.7(8) . . . . ?
C73 C72 C77 C76 -0.8(12) . . . . ?
N5 C72 C77 C76 178.6(7) . . . . ?
C73 C72 C77 C78 -180.0(8) . . . . ?
N5 C72 C77 C78 -0.6(12) . . . . ?
C76 C77 C78 C79 -83.9(9) . . . . ?
C72 C77 C78 C79 95.3(10) . . . . ?
C77 C78 C79 C80 -67.1(9) . . . . ?
C78 C79 C80 C81 86.7(9) . . . . ?
C78 C79 C80 C85 -88.7(10) . . . . ?
C85 C80 C81 C82 2.6(13) . . . . ?
C79 C80 C81 C82 -173.2(8) . . . . ?
C80 C81 C82 C83 -0.5(14) . . . . ?
C81 C82 C83 C84 -2.0(15) . . . . ?
C82 C83 C84 C85 2.2(15) . . . . ?
C83 C84 C85 C80 0.1(14) . . . . ?
C83 C84 C85 N6 178.6(9) . . . . ?
C81 C80 C85 C84 -2.4(12) . . . . ?
C79 C80 C85 C84 173.2(8) . . . . ?
C81 C80 C85 N6 179.1(7) . . . . ?
C79 C80 C85 N6 -5.2(12) . . . . ?
C86 N6 C85 C84 106.0(10) . . . . ?
Co2 N6 C85 C84 -74.6(9) . . . . ?
C86 N6 C85 C80 -75.5(10) . . . . ?
Co2 N6 C85 C80 103.9(8) . . . . ?
C85 N6 C86 C88 -177.4(8) . . . . ?
Co2 N6 C86 C88 3.2(12) . . . . ?
O4 C87 C88 C89 178.2(8) . . . . ?
C92 C87 C88 C89 -5.3(12) . . . . ?
O4 C87 C88 C86 -4.2(13) . . . . ?
C92 C87 C88 C86 172.3(7) . . . . ?
N6 C86 C88 C89 -179.3(8) . . . . ?
N6 C86 C88 C87 3.1(13) . . . . ?
C87 C88 C89 C90 -0.2(13) . . . . ?
C86 C88 C89 C90 -178.0(8) . . . . ?
C88 C89 C90 C91 3.2(12) . . . . ?
C88 C89 C90 C93 179.5(8) . . . . ?
C89 C90 C91 C92 -0.3(12) . . . . ?
C93 C90 C91 C92 -176.7(8) . . . . ?
C90 C91 C92 C97 173.8(8) . . . . ?
C90 C91 C92 C87 -5.4(12) . . . . ?
O4 C87 C92 C97 5.7(12) . . . . ?
C88 C87 C92 C97 -171.0(8) . . . . ?
O4 C87 C92 C91 -175.2(7) . . . . ?
C88 C87 C92 C91 8.1(12) . . . . ?
C89 C90 C93 C96 179.4(8) . . . . ?
C91 C90 C93 C96 -4.4(12) . . . . ?
C89 C90 C93 C94 57.6(11) . . . . ?
C91 C90 C93 C94 -126.3(8) . . . . ?
C89 C90 C93 C95 -61.5(10) . . . . ?
C91 C90 C93 C95 114.7(9) . . . . ?
C98 N7 C97 C92 173.7(8) . . . . ?
C91 C92 C97 N7 -179.3(8) . . . . ?
C87 C92 C97 N7 -0.1(13) . . . . ?
C97 N7 C98 C103 -171.5(8) . . . . ?
C97 N7 C98 C99 8.8(13) . . . . ?
C103 C98 C99 C100 2.9(13) . . . . ?
N7 C98 C99 C100 -177.4(8) . . . . ?
C98 C99 C100 C101 -1.0(15) . . . . ?
C99 C100 C101 C102 -0.6(15) . . . . ?
C100 C101 C102 C103 0.2(15) . . . . ?
C99 C98 C103 C102 -3.2(13) . . . . ?
N7 C98 C103 C102 177.0(8) . . . . ?
C99 C98 C103 C104 -178.8(8) . . . . ?
N7 C98 C103 C104 1.5(13) . . . . ?
C101 C102 C103 C98 1.7(14) . . . . ?
C101 C102 C103 C104 177.6(9) . . . . ?
C98 C103 C104 C105 95.3(10) . . . . ?
C102 C103 C104 C105 -80.2(10) . . . . ?
C103 C104 C105 C106 -68.2(9) . . . . ?
C104 C105 C106 C111 -85.4(10) . . . . ?
C104 C105 C106 C107 87.9(10) . . . . ?
C111 C106 C107 C108 1.6(13) . . . . ?
C105 C106 C107 C108 -172.1(8) . . . . ?
C106 C107 C108 C109 0.2(14) . . . . ?
C107 C108 C109 C110 -2.4(14) . . . . ?
C108 C109 C110 C111 2.8(14) . . . . ?
C109 C110 C111 C106 -1.0(14) . . . . ?
C109 C110 C111 N8 176.4(8) . . . . ?
C107 C106 C111 C110 -1.2(13) . . . . ?
C105 C106 C111 C110 172.4(8) . . . . ?
C107 C106 C111 N8 -178.4(8) . . . . ?
C105 C106 C111 N8 -4.8(13) . . . . ?
C112 N8 C111 C110 106.9(9) . . . . ?
Co2 N8 C111 C110 -67.8(9) . . . . ?
C112 N8 C111 C106 -75.7(10) . . . . ?
Co2 N8 C111 C106 109.6(8) . . . . ?
C111 N8 C112 C62 -172.5(7) . . . . ?
Co2 N8 C112 C62 1.8(12) . . . . ?
C63 C62 C112 N8 175.7(8) . . . . ?
C61 C62 C112 N8 2.4(13) . . . . ?
C2 C1 O1 Co1 -8.0(12) . . . . ?
C6 C1 O1 Co1 172.0(6) . . . . ?
C28 C27 O2 Co1 -8.2(11) . . . . ?
C32 C27 O2 Co1 173.0(5) . . . . ?
C66 C61 O3 Co2 -166.6(6) . . . . ?
C62 C61 O3 Co2 11.1(11) . . . . ?
C88 C87 O4 Co2 -1.3(12) . . . . ?
C92 C87 O4 Co2 -177.7(5) . . . . ?
