#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307648.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_4307648
loop_
_publ_author_name
'Frank B. Johansson'
'Andrew D. Bond'
'Christine J. McKenzie'
_publ_contact_author_address
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6615 8780'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6650 2545'
_publ_section_title
;
Functional Tetrametallic Linker Modules for Coordination Polymers and
Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2224
_journal_page_last               2236
_journal_paper_doi               10.1021/ic062131s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
;
 C80 H82 Co4 N12 O10 4+, 4(Cl O4 -), 4(C3 H6 O), 8(H2 O)
;
_chemical_formula_sum            'C92 H122 Cl4 Co4 N12 O38'
_chemical_formula_weight         2381.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.960(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.9268(8)
_cell_length_b                   12.7196(5)
_cell_length_c                   21.7486(9)
_cell_measurement_reflns_used    7019
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.15
_cell_volume                     5228.8(4)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65669
_diffrn_reflns_theta_full        23.47
_diffrn_reflns_theta_max         23.47
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1374P)²+21.8599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                5107
_reflns_number_total             7556
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062131ssi20061110_025004_9.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4307648
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17408(5) 0.65283(7) 0.52270(4) 0.0233(3) Uani 1 1 d . . .
Co2 Co 0.21677(5) 0.77331(7) 0.40329(4) 0.0229(3) Uani 1 1 d . . .
O1 O 0.2439(2) 0.7342(3) 0.4847(2) 0.0233(11) Uani 1 1 d . . .
O2 O 0.1616(2) 0.5910(4) 0.4454(2) 0.0266(11) Uani 1 1 d . . .
O3 O 0.1477(2) 0.6687(4) 0.4002(2) 0.0259(11) Uani 1 1 d . . .
O4 O 0.1037(2) 0.7594(4) 0.5078(2) 0.0250(11) Uani 1 1 d . . .
O5 O 0.1500(2) 0.8675(4) 0.4372(2) 0.0251(11) Uani 1 1 d . . .
N1 N 0.2389(3) 0.5410(4) 0.5502(3) 0.0247(13) Uani 1 1 d . . .
N2 N 0.1049(3) 0.5590(5) 0.5537(2) 0.0259(14) Uani 1 1 d . . .
N3 N 0.2045(3) 0.7216(4) 0.6029(3) 0.0273(14) Uani 1 1 d . . .
N4 N 0.2894(3) 0.8889(4) 0.4022(2) 0.0230(13) Uani 1 1 d . . .
N5 N 0.1851(3) 0.8329(5) 0.3266(3) 0.0269(14) Uani 1 1 d . . .
N6 N 0.2876(3) 0.6880(5) 0.3687(2) 0.0248(14) Uani 1 1 d . . .
C1 C 0.3144(3) 0.7339(5) 0.5032(3) 0.0226(16) Uani 1 1 d . . .
C2 C 0.3464(4) 0.6426(6) 0.5240(3) 0.0252(17) Uani 1 1 d . . .
C3 C 0.4168(4) 0.6471(6) 0.5458(3) 0.0283(17) Uani 1 1 d . . .
H3A H 0.4388 0.5852 0.5620 0.034 Uiso 1 1 calc R . .
C4 C 0.4557(4) 0.7400(6) 0.5445(3) 0.0293(17) Uani 1 1 d . . .
C5 C 0.4229(4) 0.8287(6) 0.5184(3) 0.0298(18) Uani 1 1 d . . .
H5A H 0.4494 0.8916 0.5147 0.036 Uiso 1 1 calc R . .
C6 C 0.3517(4) 0.8269(5) 0.4975(3) 0.0244(16) Uani 1 1 d . . .
C7 C 0.5327(4) 0.7403(6) 0.5703(4) 0.042(2) Uani 1 1 d . . .
C8 C 0.5745(4) 0.6599(8) 0.5366(5) 0.056(3) Uani 1 1 d . . .
H8A H 0.5742 0.6785 0.4928 0.085 Uiso 1 1 calc R . .
H8B H 0.5531 0.5904 0.5411 0.085 Uiso 1 1 calc R . .
H8C H 0.6234 0.6587 0.5538 0.085 Uiso 1 1 calc R . .
C9 C 0.5338(5) 0.7066(8) 0.6391(4) 0.052(2) Uani 1 1 d . . .
H9A H 0.5120 0.6371 0.6423 0.078 Uiso 1 1 calc R . .
H9B H 0.5072 0.7578 0.6624 0.078 Uiso 1 1 calc R . .
H9C H 0.5828 0.7037 0.6558 0.078 Uiso 1 1 calc R . .
C10 C 0.5663(5) 0.8472(8) 0.5668(5) 0.065(3) Uani 1 1 d . . .
H10A H 0.5660 0.8700 0.5238 0.097 Uiso 1 1 calc R . .
H10B H 0.6152 0.8437 0.5838 0.097 Uiso 1 1 calc R . .
H10C H 0.5397 0.8976 0.5907 0.097 Uiso 1 1 calc R . .
C11 C 0.3071(4) 0.5398(5) 0.5175(3) 0.0266(17) Uani 1 1 d . . .
H11A H 0.2966 0.5250 0.4733 0.032 Uiso 1 1 calc R . .
H11B H 0.3376 0.4825 0.5345 0.032 Uiso 1 1 calc R . .
C12 C 0.1994(4) 0.4409(6) 0.5375(3) 0.0284(17) Uani 1 1 d . . .
H12A H 0.2000 0.4228 0.4933 0.034 Uiso 1 1 calc R . .
H12B H 0.2215 0.3825 0.5618 0.034 Uiso 1 1 calc R . .
C13 C 0.1252(4) 0.4582(6) 0.5556(3) 0.0292(17) Uani 1 1 d . . .
C14 C 0.0799(4) 0.3784(6) 0.5718(3) 0.0320(18) Uani 1 1 d . . .
H14A H 0.0951 0.3072 0.5726 0.038 Uiso 1 1 calc R . .
C15 C 0.0121(4) 0.4048(6) 0.5868(3) 0.0344(19) Uani 1 1 d . . .
H15A H -0.0201 0.3514 0.5977 0.041 Uiso 1 1 calc R . .
C16 C -0.0086(4) 0.5077(6) 0.5857(3) 0.0328(18) Uani 1 1 d . . .
H16A H -0.0550 0.5266 0.5961 0.039 Uiso 1 1 calc R . .
C17 C 0.0388(3) 0.5835(6) 0.5695(3) 0.0262(17) Uani 1 1 d . . .
H17A H 0.0247 0.6552 0.5694 0.031 Uiso 1 1 calc R . .
C18 C 0.2549(4) 0.5523(6) 0.6182(3) 0.0297(18) Uani 1 1 d . . .
H18A H 0.2204 0.5111 0.6408 0.036 Uiso 1 1 calc R . .
H18B H 0.3027 0.5241 0.6289 0.036 Uiso 1 1 calc R . .
C19 C 0.2517(4) 0.6643(6) 0.6370(3) 0.0291(18) Uani 1 1 d . . .
C20 C 0.2919(4) 0.7075(7) 0.6841(3) 0.040(2) Uani 1 1 d . . .
H20A H 0.3255 0.6660 0.7073 0.048 Uiso 1 1 calc R . .
C21 C 0.2832(5) 0.8120(7) 0.6978(4) 0.049(2) Uani 1 1 d . . .
H21A H 0.3115 0.8438 0.7301 0.058 Uiso 1 1 calc R . .
C22 C 0.2342(5) 0.8696(7) 0.6653(4) 0.047(2) Uani 1 1 d . . .
H22A H 0.2264 0.9411 0.6756 0.056 Uiso 1 1 calc R . .
C23 C 0.1955(4) 0.8234(6) 0.6167(4) 0.0361(19) Uani 1 1 d . . .
H23A H 0.1622 0.8642 0.5929 0.043 Uiso 1 1 calc R . .
C24 C 0.3154(4) 0.9182(6) 0.4668(3) 0.0268(17) Uani 1 1 d . . .
H24A H 0.3486 0.9782 0.4653 0.032 Uiso 1 1 calc R . .
H24B H 0.2748 0.9401 0.4908 0.032 Uiso 1 1 calc R . .
C25 C 0.2527(4) 0.9777(5) 0.3701(3) 0.0269(16) Uani 1 1 d . . .
H25A H 0.2878 1.0258 0.3529 0.032 Uiso 1 1 calc R . .
H25B H 0.2249 1.0179 0.3995 0.032 Uiso 1 1 calc R . .
C26 C 0.2041(4) 0.9344(6) 0.3189(3) 0.0285(17) Uani 1 1 d . . .
C27 C 0.1771(4) 0.9930(6) 0.2703(3) 0.037(2) Uani 1 1 d . . .
H27A H 0.1915 1.0638 0.2650 0.044 Uiso 1 1 calc R . .
C28 C 0.1283(4) 0.9469(7) 0.2289(3) 0.039(2) Uani 1 1 d . . .
H28A H 0.1082 0.9867 0.1954 0.047 Uiso 1 1 calc R . .
C29 C 0.1088(4) 0.8435(7) 0.2362(4) 0.038(2) Uani 1 1 d . . .
H29A H 0.0752 0.8117 0.2080 0.046 Uiso 1 1 calc R . .
C30 C 0.1387(4) 0.7865(6) 0.2848(3) 0.0319(18) Uani 1 1 d . . .
H30A H 0.1269 0.7144 0.2893 0.038 Uiso 1 1 calc R . .
C31 C 0.3495(4) 0.8524(6) 0.3655(3) 0.0286(17) Uani 1 1 d . . .
H31A H 0.3458 0.8853 0.3243 0.034 Uiso 1 1 calc R . .
H31B H 0.3948 0.8749 0.3862 0.034 Uiso 1 1 calc R . .
C32 C 0.3491(4) 0.7366(6) 0.3588(3) 0.0284(17) Uani 1 1 d . . .
C33 C 0.4076(4) 0.6792(7) 0.3410(4) 0.038(2) Uani 1 1 d . . .
H33A H 0.4514 0.7138 0.3357 0.045 Uiso 1 1 calc R . .
C34 C 0.4019(4) 0.5740(7) 0.3313(4) 0.040(2) Uani 1 1 d . . .
H34A H 0.4414 0.5347 0.3188 0.048 Uiso 1 1 calc R . .
C35 C 0.3379(4) 0.5248(6) 0.3398(3) 0.0346(19) Uani 1 1 d . . .
H35A H 0.3326 0.4515 0.3327 0.041 Uiso 1 1 calc R . .
C36 C 0.2817(4) 0.5839(6) 0.3590(3) 0.0296(17) Uani 1 1 d . . .
H36A H 0.2379 0.5501 0.3655 0.036 Uiso 1 1 calc R . .
C37 C 0.1053(3) 0.8431(6) 0.4767(3) 0.0238(16) Uani 1 1 d . . .
C38 C 0.0504(4) 0.9238(5) 0.4884(3) 0.0250(16) Uani 1 1 d . . .
C39 C -0.0076(4) 0.8995(6) 0.5219(4) 0.0369(19) Uani 1 1 d . . .
H39A H -0.0129 0.8303 0.5375 0.044 Uiso 1 1 calc R . .
C40 C 0.0576(4) 1.0250(6) 0.4671(4) 0.037(2) Uani 1 1 d . . .
H40A H 0.0976 1.0430 0.4446 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.18435(13) 0.25246(17) 0.40880(11) 0.0527(6) Uani 1 1 d D . .
O1A O 0.2302(4) 0.3346(5) 0.3933(3) 0.088(2) Uani 1 1 d D . .
O1B O 0.2171(4) 0.1918(5) 0.4581(3) 0.084(2) Uani 1 1 d D . .
O1C O 0.1692(4) 0.1860(5) 0.3579(3) 0.085(2) Uani 1 1 d D . .
O1D O 0.1207(3) 0.2956(5) 0.4297(4) 0.088(2) Uani 1 1 d D . .
Cl2 Cl 0.3957(2) 0.0919(4) 0.2137(2) 0.0451(11) Uiso 0.50 1 d PD A 1
O2A O 0.4218(9) 0.0132(11) 0.1724(7) 0.116(2) Uiso 0.50 1 d PD A 1
O2B O 0.4483(8) 0.1527(11) 0.2397(8) 0.116(2) Uiso 0.50 1 d PD A 1
O2C O 0.3497(7) 0.1576(11) 0.1741(7) 0.116(2) Uiso 0.50 1 d PD A 1
O2D O 0.3514(8) 0.0395(13) 0.2542(7) 0.116(2) Uiso 0.50 1 d PD A 1
Cl3 Cl 0.4119(3) 0.0483(4) 0.2266(2) 0.0529(13) Uiso 0.50 1 d PD B 2
O3A O 0.4589(8) 0.1235(10) 0.2525(8) 0.116(2) Uiso 0.50 1 d PD B 2
O3B O 0.4344(8) -0.0521(8) 0.2430(7) 0.116(2) Uiso 0.50 1 d PD B 2
O3C O 0.4105(9) 0.0602(13) 0.1597(4) 0.116(2) Uiso 0.50 1 d PD B 2
O3D O 0.3410(6) 0.0666(14) 0.2434(8) 0.116(2) Uiso 0.50 1 d PD B 2
O1W O 0.1913(6) 0.2261(9) 0.1689(6) 0.146(4) Uiso 1 1 d . . .
H1W H 0.2200 0.2446 0.1983 0.219 Uiso 1 1 d R . .
H2W H 0.1569 0.2201 0.1923 0.219 Uiso 1 1 d R . .
O2W O 0.1776(6) 0.4011(10) 0.0832(6) 0.162(5) Uiso 1 1 d . . .
H3W H 0.1884 0.3759 0.0487 0.243 Uiso 1 1 d R . .
H4W H 0.1819 0.3506 0.1080 0.243 Uiso 1 1 d R . .
O3W O 0.0722(7) 0.2075(10) 0.2507(6) 0.162(5) Uiso 1 1 d . . .
H5W H 0.1008 0.2017 0.2820 0.242 Uiso 1 1 d R . .
H6W H 0.0361 0.1677 0.2508 0.242 Uiso 1 1 d R . .
O4W O 0.2830(7) 0.2860(11) 0.2639(7) 0.179(5) Uiso 1 1 d . . .
H8W H 0.2681 0.2997 0.2992 0.269 Uiso 1 1 d R . .
H7W H 0.3015 0.2252 0.2674 0.269 Uiso 1 1 d R . .
O1S O 0.4735(7) 0.3893(9) 0.0943(6) 0.144(4) Uiso 1 1 d . . .
C1S C 0.4202(9) 0.3940(13) 0.1254(8) 0.112(5) Uiso 1 1 d D . .
C2S C 0.3485(10) 0.363(2) 0.1020(12) 0.212(10) Uiso 1 1 d D . .
H2S1 H 0.3510 0.3325 0.0607 0.317 Uiso 1 1 calc R . .
H2S2 H 0.3175 0.4243 0.1002 0.317 Uiso 1 1 calc R . .
H2S3 H 0.3294 0.3100 0.1296 0.317 Uiso 1 1 calc R . .
C3S C 0.4265(14) 0.443(2) 0.1866(9) 0.223(11) Uiso 1 1 d D . .
H3S1 H 0.4764 0.4580 0.1975 0.335 Uiso 1 1 calc R . .
H3S2 H 0.4078 0.3954 0.2171 0.335 Uiso 1 1 calc R . .
H3S3 H 0.3996 0.5090 0.1860 0.335 Uiso 1 1 calc R . .
O2S O 0.0401(7) 0.5820(11) 0.2486(6) 0.154(4) Uiso 1 1 d . . .
C4S C 0.0652(7) 0.5001(11) 0.2306(6) 0.098(4) Uiso 1 1 d D . .
C5S C 0.0400(9) 0.4411(13) 0.1747(7) 0.142(6) Uiso 1 1 d D . .
H5S1 H 0.0018 0.4805 0.1531 0.213 Uiso 1 1 calc R . .
H5S2 H 0.0223 0.3721 0.1868 0.213 Uiso 1 1 calc R . .
H5S3 H 0.0792 0.4319 0.1475 0.213 Uiso 1 1 calc R . .
C6S C 0.1221(8) 0.4518(13) 0.2701(7) 0.127(5) Uiso 1 1 d D . .
H6S1 H 0.1336 0.4977 0.3054 0.191 Uiso 1 1 calc R . .
H6S2 H 0.1642 0.4423 0.2463 0.191 Uiso 1 1 calc R . .
H6S3 H 0.1063 0.3834 0.2848 0.191 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
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 84.1(2) . . ?
O2 Co1 O4 95.2(2) . . ?
O1 Co1 O4 91.92(19) . . ?
O2 Co1 N2 89.8(2) . . ?
O1 Co1 N2 173.4(2) . . ?
O4 Co1 N2 91.1(2) . . ?
O2 Co1 N1 91.0(2) . . ?
O1 Co1 N1 95.2(2) . . ?
O4 Co1 N1 171.0(2) . . ?
N2 Co1 N1 82.5(2) . . ?
O2 Co1 N3 170.5(2) . . ?
O1 Co1 N3 88.0(2) . . ?
O4 Co1 N3 90.3(2) . . ?
N2 Co1 N3 97.8(2) . . ?
N1 Co1 N3 84.5(2) . . ?
O3 Co2 O1 90.11(19) . . ?
O3 Co2 N5 93.7(2) . . ?
O1 Co2 N5 171.1(2) . . ?
O3 Co2 N6 94.9(2) . . ?
O1 Co2 N6 93.3(2) . . ?
N5 Co2 N6 94.4(2) . . ?
O3 Co2 O5 89.1(2) . . ?
O1 Co2 O5 87.46(19) . . ?
N5 Co2 O5 84.5(2) . . ?
N6 Co2 O5 175.9(2) . . ?
O3 Co2 N4 177.0(2) . . ?
O1 Co2 N4 92.9(2) . . ?
N5 Co2 N4 83.3(2) . . ?
N6 Co2 N4 85.2(2) . . ?
O5 Co2 N4 90.7(2) . . ?
C1 O1 Co2 119.2(4) . . ?
C1 O1 Co1 123.9(4) . . ?
Co2 O1 Co1 113.0(2) . . ?
O3 O2 Co1 110.1(3) . . ?
O2 O3 Co2 111.7(3) . . ?
C37 O4 Co1 130.7(4) . . ?
C37 O5 Co2 125.5(4) . . ?
C12 N1 C18 109.7(5) . . ?
C12 N1 C11 109.6(5) . . ?
C18 N1 C11 109.4(5) . . ?
C12 N1 Co1 105.3(4) . . ?
C18 N1 Co1 108.9(4) . . ?
C11 N1 Co1 113.7(4) . . ?
C13 N2 C17 118.8(6) . . ?
C13 N2 Co1 114.0(4) . . ?
C17 N2 Co1 127.1(5) . . ?
C23 N3 C19 119.1(7) . . ?
C23 N3 Co1 125.6(5) . . ?
C19 N3 Co1 113.3(5) . . ?
C25 N4 C31 109.7(5) . . ?
C25 N4 C24 111.8(5) . . ?
C31 N4 C24 110.7(5) . . ?
C25 N4 Co2 104.9(4) . . ?
C31 N4 Co2 108.5(4) . . ?
C24 N4 Co2 111.0(4) . . ?
C26 N5 C30 119.8(6) . . ?
C26 N5 Co2 114.5(5) . . ?
C30 N5 Co2 125.0(5) . . ?
C36 N6 C32 119.5(6) . . ?
C36 N6 Co2 124.5(5) . . ?
C32 N6 Co2 115.7(5) . . ?
O1 C1 C2 120.1(6) . . ?
O1 C1 C6 117.6(6) . . ?
C2 C1 C6 122.2(6) . . ?
C1 C2 C3 118.3(7) . . ?
C1 C2 C11 119.8(6) . . ?
C3 C2 C11 121.7(6) . . ?
C2 C3 C4 121.7(7) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 118.0(7) . . ?
C3 C4 C7 119.2(7) . . ?
C5 C4 C7 122.8(7) . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 118.1(6) . . ?
C1 C6 C24 118.6(6) . . ?
C5 C6 C24 123.2(6) . . ?
C10 C7 C8 110.7(8) . . ?
C10 C7 C4 112.3(7) . . ?
C8 C7 C4 109.4(7) . . ?
C10 C7 C9 108.2(8) . . ?
C8 C7 C9 107.5(7) . . ?
C4 C7 C9 108.5(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 C2 112.2(5) . . ?
N1 C11 H11A 109.2 . . ?
C2 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 N1 107.1(6) . . ?
C13 C12 H12A 110.3 . . ?
N1 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
N1 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
N2 C13 C14 121.9(6) . . ?
N2 C13 C12 113.9(6) . . ?
C14 C13 C12 124.1(7) . . ?
C15 C14 C13 118.5(7) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 119.1(7) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
N2 C17 C16 121.9(7) . . ?
N2 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C19 C18 N1 110.8(6) . . ?
C19 C18 H18A 109.5 . . ?
N1 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N3 C19 C20 121.8(7) . . ?
N3 C19 C18 113.7(6) . . ?
C20 C19 C18 124.5(7) . . ?
C19 C20 C21 119.1(8) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 119.3(8) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
N3 C23 C22 120.9(8) . . ?
N3 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C6 C24 N4 110.2(6) . . ?
C6 C24 H24A 109.6 . . ?
N4 C24 H24A 109.6 . . ?
C6 C24 H24B 109.6 . . ?
N4 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N4 C25 C26 108.8(6) . . ?
N4 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
N4 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N5 C26 C27 121.5(7) . . ?
N5 C26 C25 114.4(6) . . ?
C27 C26 C25 123.9(7) . . ?
C26 C27 C28 118.7(8) . . ?
C26 C27 H27A 120.7 . . ?
C28 C27 H27A 120.7 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 119.3(8) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
N5 C30 C29 120.4(7) . . ?
N5 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C32 C31 N4 111.3(6) . . ?
C32 C31 H31A 109.4 . . ?
N4 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
N4 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N6 C32 C33 120.6(7) . . ?
N6 C32 C31 116.1(6) . . ?
C33 C32 C31 123.2(7) . . ?
C34 C33 C32 120.0(7) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 119.2(7) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C36 C35 C34 119.1(7) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
N6 C36 C35 121.5(7) . . ?
N6 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
O4 C37 O5 127.0(6) . . ?
O4 C37 C38 116.9(6) . . ?
O5 C37 C38 116.0(6) . . ?
C40 C38 C39 118.7(6) . . ?
C40 C38 C37 120.3(6) . . ?
C39 C38 C37 120.9(6) . . ?
C40 C39 C38 120.4(7) 3_576 . ?
C40 C39 H39A 119.8 3_576 . ?
C38 C39 H39A 119.8 . . ?
C38 C40 C39 120.9(6) . 3_576 ?
C38 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 3_576 . ?
O1A Cl1 O1C 111.1(4) . . ?
O1A Cl1 O1D 109.4(4) . . ?
O1C Cl1 O1D 110.0(4) . . ?
O1A Cl1 O1B 109.3(4) . . ?
O1C Cl1 O1B 109.1(4) . . ?
O1D Cl1 O1B 108.0(4) . . ?
O2B Cl2 O2D 116.9(8) . . ?
O2B Cl2 O2A 112.7(7) . . ?
O2D Cl2 O2A 107.0(7) . . ?
O2B Cl2 O2C 108.9(7) . . ?
O2D Cl2 O2C 106.4(7) . . ?
O2A Cl2 O2C 104.0(7) . . ?
O3B Cl3 O3A 110.1(7) . . ?
O3B Cl3 O3D 111.3(7) . . ?
O3A Cl3 O3D 111.8(7) . . ?
O3B Cl3 O3C 110.0(7) . . ?
O3A Cl3 O3C 107.9(7) . . ?
O3D Cl3 O3C 105.6(7) . . ?
H1W O1W H2W 93.1 . . ?
H3W O2W H4W 104.9 . . ?
H5W O3W H6W 115.1 . . ?
H8W O4W H7W 105.1 . . ?
O1S C1S C3S 118.8(18) . . ?
O1S C1S C2S 123.7(17) . . ?
C3S C1S C2S 117.2(19) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C3S H3S1 109.5 . . ?
C1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C4S C6S 117.0(13) . . ?
O2S C4S C5S 125.5(14) . . ?
C6S C4S C5S 117.4(14) . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4S C6S H6S1 109.5 . . ?
C4S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C4S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.859(5) . ?
Co1 O1 1.901(4) . ?
Co1 O4 1.916(5) . ?
Co1 N2 1.919(6) . ?
Co1 N1 1.952(6) . ?
Co1 N3 2.008(6) . ?
Co2 O3 1.864(5) . ?
Co2 O1 1.885(4) . ?
Co2 N5 1.901(6) . ?
Co2 N6 1.909(5) . ?
Co2 O5 1.917(4) . ?
Co2 N4 2.014(5) . ?
O1 C1 1.375(8) . ?
O2 O3 1.410(6) . ?
O4 C37 1.262(8) . ?
O5 C37 1.274(8) . ?
N1 C12 1.495(9) . ?
N1 C18 1.499(9) . ?
N1 C11 1.506(8) . ?
N2 C13 1.339(9) . ?
N2 C17 1.350(8) . ?
N3 C23 1.342(9) . ?
N3 C19 1.347(9) . ?
N4 C25 1.483(9) . ?
N4 C31 1.496(8) . ?
N4 C24 1.510(9) . ?
N5 C26 1.352(9) . ?
N5 C30 1.365(9) . ?
N6 C36 1.345(9) . ?
N6 C32 1.346(9) . ?
C1 C2 1.375(10) . ?
C1 C6 1.386(10) . ?
C2 C3 1.393(10) . ?
C2 C11 1.507(10) . ?
C3 C4 1.394(10) . ?
C3 H3A 0.950 . ?
C4 C5 1.395(10) . ?
C4 C7 1.534(11) . ?
C5 C6 1.399(10) . ?
C5 H5A 0.950 . ?
C6 C24 1.490(10) . ?
C7 C10 1.505(12) . ?
C7 C8 1.508(12) . ?
C7 C9 1.555(12) . ?
C8 H8A 0.980 . ?
C8 H8B 0.980 . ?
C8 H8C 0.980 . ?
C9 H9A 0.980 . ?
C9 H9B 0.980 . ?
C9 H9C 0.980 . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C12 C13 1.494(10) . ?
C12 H12A 0.990 . ?
C12 H12B 0.990 . ?
C13 C14 1.385(10) . ?
C14 C15 1.382(10) . ?
C14 H14A 0.950 . ?
C15 C16 1.366(11) . ?
C15 H15A 0.950 . ?
C16 C17 1.376(10) . ?
C16 H16A 0.950 . ?
C17 H17A 0.950 . ?
C18 C19 1.484(11) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C19 C20 1.359(11) . ?
C20 C21 1.374(12) . ?
C20 H20A 0.950 . ?
C21 C22 1.353(12) . ?
C21 H21A 0.950 . ?
C22 C23 1.384(12) . ?
C22 H22A 0.950 . ?
C23 H23A 0.950 . ?
C24 H24A 0.990 . ?
C24 H24B 0.990 . ?
C25 C26 1.511(10) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
C26 C27 1.372(10) . ?
C27 C28 1.386(11) . ?
C27 H27A 0.950 . ?
C28 C29 1.377(11) . ?
C28 H28A 0.950 . ?
C29 C30 1.380(11) . ?
C29 H29A 0.950 . ?
C30 H30A 0.950 . ?
C31 C32 1.480(10) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C32 C33 1.397(10) . ?
C33 C34 1.358(11) . ?
C33 H33A 0.950 . ?
C34 C35 1.385(11) . ?
C34 H34A 0.950 . ?
C35 C36 1.384(10) . ?
C35 H35A 0.950 . ?
C36 H36A 0.950 . ?
C37 C38 1.492(10) . ?
C38 C40 1.377(10) . ?
C38 C39 1.385(10) . ?
C39 C40 1.378(10) 3_576 ?
C39 H39A 0.950 . ?
C40 C39 1.378(10) 3_576 ?
C40 H40A 0.950 . ?
Cl1 O1A 1.409(6) . ?
Cl1 O1C 1.410(6) . ?
Cl1 O1D 1.419(6) . ?
Cl1 O1B 1.436(6) . ?
Cl2 O2B 1.360(8) . ?
Cl2 O2D 1.414(8) . ?
Cl2 O2A 1.448(8) . ?
Cl2 O2C 1.455(8) . ?
Cl3 O3B 1.387(8) . ?
Cl3 O3A 1.405(8) . ?
Cl3 O3D 1.428(8) . ?
Cl3 O3C 1.461(8) . ?
O1W H1W 0.850 . ?
O1W H2W 0.850 . ?
O2W H3W 0.850 . ?
O2W H4W 0.840 . ?
O3W H5W 0.850 . ?
O3W H6W 0.850 . ?
O4W H8W 0.850 . ?
O4W H7W 0.850 . ?
O1S C1S 1.244(17) . ?
C1S C3S 1.469(10) . ?
C1S C2S 1.480(10) . ?
C2S H2S1 0.980 . ?
C2S H2S2 0.980 . ?
C2S H2S3 0.980 . ?
C3S H3S1 0.980 . ?
C3S H3S2 0.980 . ?
C3S H3S3 0.980 . ?
O2S C4S 1.218(16) . ?
C4S C6S 1.476(9) . ?
C4S C5S 1.486(9) . ?
C5S H5S1 0.980 . ?
C5S H5S2 0.980 . ?
C5S H5S3 0.980 . ?
C6S H6S1 0.980 . ?
C6S H6S2 0.980 . ?
C6S H6S3 0.980 . ?
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
O3 Co2 O1 C1 140.9(5) . . . . ?
N6 Co2 O1 C1 45.9(5) . . . . ?
O5 Co2 O1 C1 -130.0(5) . . . . ?
N4 Co2 O1 C1 -39.4(5) . . . . ?
O3 Co2 O1 Co1 -17.9(3) . . . . ?
N6 Co2 O1 Co1 -112.9(3) . . . . ?
O5 Co2 O1 Co1 71.2(3) . . . . ?
N4 Co2 O1 Co1 161.8(3) . . . . ?
O2 Co1 O1 C1 -118.8(5) . . . . ?
O4 Co1 O1 C1 146.2(5) . . . . ?
N1 Co1 O1 C1 -28.3(5) . . . . ?
N3 Co1 O1 C1 56.0(5) . . . . ?
O2 Co1 O1 Co2 38.9(2) . . . . ?
O4 Co1 O1 Co2 -56.2(3) . . . . ?
N1 Co1 O1 Co2 129.4(3) . . . . ?
N3 Co1 O1 Co2 -146.4(3) . . . . ?
O1 Co1 O2 O3 -54.6(3) . . . . ?
O4 Co1 O2 O3 36.8(3) . . . . ?
N2 Co1 O2 O3 127.8(4) . . . . ?
N1 Co1 O2 O3 -149.7(3) . . . . ?
Co1 O2 O3 Co2 53.6(4) . . . . ?
O1 Co2 O3 O2 -20.0(3) . . . . ?
N5 Co2 O3 O2 168.1(4) . . . . ?
N6 Co2 O3 O2 73.4(4) . . . . ?
O5 Co2 O3 O2 -107.4(3) . . . . ?
O2 Co1 O4 C37 -76.1(6) . . . . ?
O1 Co1 O4 C37 8.1(6) . . . . ?
N2 Co1 O4 C37 -166.0(6) . . . . ?
N3 Co1 O4 C37 96.1(6) . . . . ?
O3 Co2 O5 C37 39.3(5) . . . . ?
O1 Co2 O5 C37 -50.8(5) . . . . ?
N5 Co2 O5 C37 133.1(6) . . . . ?
N4 Co2 O5 C37 -143.7(5) . . . . ?
O2 Co1 N1 C12 -53.7(4) . . . . ?
O1 Co1 N1 C12 -137.8(4) . . . . ?
N2 Co1 N1 C12 36.0(4) . . . . ?
N3 Co1 N1 C12 134.7(4) . . . . ?
O2 Co1 N1 C18 -171.3(4) . . . . ?
O1 Co1 N1 C18 104.5(4) . . . . ?
N2 Co1 N1 C18 -81.7(4) . . . . ?
N3 Co1 N1 C18 17.0(4) . . . . ?
O2 Co1 N1 C11 66.4(5) . . . . ?
O1 Co1 N1 C11 -17.8(5) . . . . ?
N2 Co1 N1 C11 156.1(5) . . . . ?
N3 Co1 N1 C11 -105.3(5) . . . . ?
O2 Co1 N2 C13 67.3(5) . . . . ?
O4 Co1 N2 C13 162.5(5) . . . . ?
N1 Co1 N2 C13 -23.8(5) . . . . ?
N3 Co1 N2 C13 -107.1(5) . . . . ?
O2 Co1 N2 C17 -108.6(6) . . . . ?
O4 Co1 N2 C17 -13.3(6) . . . . ?
N1 Co1 N2 C17 160.4(6) . . . . ?
N3 Co1 N2 C17 77.1(6) . . . . ?
O1 Co1 N3 C23 67.6(6) . . . . ?
O4 Co1 N3 C23 -24.3(6) . . . . ?
N2 Co1 N3 C23 -115.4(6) . . . . ?
N1 Co1 N3 C23 163.0(6) . . . . ?
O1 Co1 N3 C19 -95.7(5) . . . . ?
O4 Co1 N3 C19 172.4(5) . . . . ?
N2 Co1 N3 C19 81.3(5) . . . . ?
N1 Co1 N3 C19 -0.3(5) . . . . ?
O1 Co2 N4 C25 -139.0(4) . . . . ?
N5 Co2 N4 C25 32.9(4) . . . . ?
N6 Co2 N4 C25 127.9(4) . . . . ?
O5 Co2 N4 C25 -51.5(4) . . . . ?
O1 Co2 N4 C31 103.8(4) . . . . ?
N5 Co2 N4 C31 -84.3(4) . . . . ?
N6 Co2 N4 C31 10.7(4) . . . . ?
O5 Co2 N4 C31 -168.7(4) . . . . ?
O1 Co2 N4 C24 -18.1(4) . . . . ?
N5 Co2 N4 C24 153.8(4) . . . . ?
N6 Co2 N4 C24 -111.2(4) . . . . ?
O5 Co2 N4 C24 69.4(4) . . . . ?
O3 Co2 N5 C26 157.7(5) . . . . ?
N6 Co2 N5 C26 -107.1(5) . . . . ?
O5 Co2 N5 C26 69.0(5) . . . . ?
N4 Co2 N5 C26 -22.4(5) . . . . ?
O3 Co2 N5 C30 -13.1(6) . . . . ?
N6 Co2 N5 C30 82.2(6) . . . . ?
O5 Co2 N5 C30 -101.8(6) . . . . ?
N4 Co2 N5 C30 166.8(6) . . . . ?
O3 Co2 N6 C36 -9.4(6) . . . . ?
O1 Co2 N6 C36 81.0(6) . . . . ?
N5 Co2 N6 C36 -103.5(6) . . . . ?
N4 Co2 N6 C36 173.6(6) . . . . ?
O3 Co2 N6 C32 176.4(5) . . . . ?
O1 Co2 N6 C32 -93.2(5) . . . . ?
N5 Co2 N6 C32 82.3(5) . . . . ?
N4 Co2 N6 C32 -0.6(5) . . . . ?
Co2 O1 C1 C2 -120.2(6) . . . . ?
Co1 O1 C1 C2 36.1(8) . . . . ?
Co2 O1 C1 C6 57.1(7) . . . . ?
Co1 O1 C1 C6 -146.6(5) . . . . ?
O1 C1 C2 C3 -176.1(6) . . . . ?
C6 C1 C2 C3 6.7(10) . . . . ?
O1 C1 C2 C11 9.2(9) . . . . ?
C6 C1 C2 C11 -168.0(6) . . . . ?
C1 C2 C3 C4 -2.8(10) . . . . ?
C11 C2 C3 C4 171.8(6) . . . . ?
C2 C3 C4 C5 -2.4(10) . . . . ?
C2 C3 C4 C7 178.9(7) . . . . ?
C3 C4 C5 C6 4.0(10) . . . . ?
C7 C4 C5 C6 -177.4(7) . . . . ?
O1 C1 C6 C5 177.6(6) . . . . ?
C2 C1 C6 C5 -5.2(10) . . . . ?
O1 C1 C6 C24 -5.4(9) . . . . ?
C2 C1 C6 C24 171.8(6) . . . . ?
C4 C5 C6 C1 -0.4(10) . . . . ?
C4 C5 C6 C24 -177.2(6) . . . . ?
C3 C4 C7 C10 -178.6(8) . . . . ?
C5 C4 C7 C10 2.8(11) . . . . ?
C3 C4 C7 C8 58.0(9) . . . . ?
C5 C4 C7 C8 -120.6(8) . . . . ?
C3 C4 C7 C9 -59.0(9) . . . . ?
C5 C4 C7 C9 122.4(8) . . . . ?
C12 N1 C11 C2 175.0(6) . . . . ?
C18 N1 C11 C2 -64.6(7) . . . . ?
Co1 N1 C11 C2 57.4(7) . . . . ?
C1 C2 C11 N1 -59.0(8) . . . . ?
C3 C2 C11 N1 126.4(7) . . . . ?
C18 N1 C12 C13 75.4(7) . . . . ?
C11 N1 C12 C13 -164.4(6) . . . . ?
Co1 N1 C12 C13 -41.7(6) . . . . ?
C17 N2 C13 C14 1.7(10) . . . . ?
Co1 N2 C13 C14 -174.5(5) . . . . ?
C17 N2 C13 C12 -179.6(6) . . . . ?
Co1 N2 C13 C12 4.2(8) . . . . ?
N1 C12 C13 N2 25.4(8) . . . . ?
N1 C12 C13 C14 -155.9(7) . . . . ?
N2 C13 C14 C15 -0.5(11) . . . . ?
C12 C13 C14 C15 -179.1(7) . . . . ?
C13 C14 C15 C16 -0.4(11) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C13 N2 C17 C16 -1.9(10) . . . . ?
Co1 N2 C17 C16 173.8(5) . . . . ?
C15 C16 C17 N2 1.0(11) . . . . ?
C12 N1 C18 C19 -145.1(6) . . . . ?
C11 N1 C18 C19 94.6(7) . . . . ?
Co1 N1 C18 C19 -30.3(7) . . . . ?
C23 N3 C19 C20 -1.7(10) . . . . ?
Co1 N3 C19 C20 162.8(6) . . . . ?
C23 N3 C19 C18 178.3(6) . . . . ?
Co1 N3 C19 C18 -17.3(7) . . . . ?
N1 C18 C19 N3 31.6(8) . . . . ?
N1 C18 C19 C20 -148.5(7) . . . . ?
N3 C19 C20 C21 1.0(11) . . . . ?
C18 C19 C20 C21 -178.9(7) . . . . ?
C19 C20 C21 C22 1.3(12) . . . . ?
C20 C21 C22 C23 -2.8(13) . . . . ?
C19 N3 C23 C22 0.1(10) . . . . ?
Co1 N3 C23 C22 -162.3(6) . . . . ?
C21 C22 C23 N3 2.1(12) . . . . ?
C1 C6 C24 N4 -58.1(8) . . . . ?
C5 C6 C24 N4 118.7(7) . . . . ?
C25 N4 C24 C6 179.8(5) . . . . ?
C31 N4 C24 C6 -57.6(7) . . . . ?
Co2 N4 C24 C6 63.0(6) . . . . ?
C31 N4 C25 C26 79.4(6) . . . . ?
C24 N4 C25 C26 -157.4(5) . . . . ?
Co2 N4 C25 C26 -37.0(6) . . . . ?
C30 N5 C26 C27 0.7(10) . . . . ?
Co2 N5 C26 C27 -170.5(5) . . . . ?
C30 N5 C26 C25 176.9(6) . . . . ?
Co2 N5 C26 C25 5.6(7) . . . . ?
N4 C25 C26 N5 22.4(8) . . . . ?
N4 C25 C26 C27 -161.5(6) . . . . ?
N5 C26 C27 C28 1.2(10) . . . . ?
C25 C26 C27 C28 -174.6(6) . . . . ?
C26 C27 C28 C29 -1.4(11) . . . . ?
C27 C28 C29 C30 -0.3(11) . . . . ?
C26 N5 C30 C29 -2.5(10) . . . . ?
Co2 N5 C30 C29 167.8(5) . . . . ?
C28 C29 C30 N5 2.3(11) . . . . ?
C25 N4 C31 C32 -132.3(6) . . . . ?
C24 N4 C31 C32 103.9(7) . . . . ?
Co2 N4 C31 C32 -18.2(7) . . . . ?
C36 N6 C32 C33 -2.6(10) . . . . ?
Co2 N6 C32 C33 171.9(6) . . . . ?
C36 N6 C32 C31 175.1(6) . . . . ?
Co2 N6 C32 C31 -10.4(8) . . . . ?
N4 C31 C32 N6 19.2(9) . . . . ?
N4 C31 C32 C33 -163.1(7) . . . . ?
N6 C32 C33 C34 2.5(11) . . . . ?
C31 C32 C33 C34 -175.1(7) . . . . ?
C32 C33 C34 C35 -0.7(12) . . . . ?
C33 C34 C35 C36 -1.0(12) . . . . ?
C32 N6 C36 C35 0.9(10) . . . . ?
Co2 N6 C36 C35 -173.1(5) . . . . ?
C34 C35 C36 N6 0.9(11) . . . . ?
Co1 O4 C37 O5 15.1(10) . . . . ?
Co1 O4 C37 C38 -163.1(4) . . . . ?
Co2 O5 C37 O4 12.2(10) . . . . ?
Co2 O5 C37 C38 -169.7(4) . . . . ?
O4 C37 C38 C40 165.5(7) . . . . ?
O5 C37 C38 C40 -12.9(10) . . . . ?
O4 C37 C38 C39 -12.8(10) . . . . ?
O5 C37 C38 C39 168.9(7) . . . . ?
C40 C38 C39 C40 1.1(13) . . . 3_576 ?
C37 C38 C39 C40 179.4(7) . . . 3_576 ?
C39 C38 C40 C39 -1.1(13) . . . 3_576 ?
C37 C38 C40 C39 -179.4(7) . . . 3_576 ?
