#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:46 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180337 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/06/7200652.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_7200652
loop_
_publ_author_name
'Deng, Hai-Ying'
'He, Jian-Rong'
'Pan, Mei'
'Li, Lei'
'Su, Cheng-Yong'
_publ_section_title
;
 Synergistic metal and anion effects on the formation of coordination
 assemblies from a N,N′-bis(3-pyridylmethyl)naphthalene diimide
 ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              909
_journal_paper_doi               10.1039/b819608g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C41 H30 Co N8 O13'
_chemical_formula_weight         901.66
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.41
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.462
_cell_length_b                   14.342
_cell_length_c                   15.258
_cell_measurement_reflns_used    5357
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.367
_cell_measurement_theta_min      4.346
_cell_volume                     3769.794
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Bruker
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21241
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0631
_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)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                5322
_reflns_number_total             8260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819608g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3769.8
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200652
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 0.75655(3) 0.61998(4) 1.09883(4) 0.03880(18) Uani 1 1 d . . .
C1 C 0.73041(19) 0.8199(2) 1.0306(2) 0.0270(7) Uani 1 1 d . . .
H1 H 0.7684 0.8319 1.0813 0.032 Uiso 1 1 calc R . .
C2 C 0.69951(18) 0.8950(2) 0.9795(2) 0.0244(7) Uani 1 1 d . . .
C3 C 0.6427(2) 0.8772(2) 0.9062(2) 0.0302(7) Uani 1 1 d . . .
H3 H 0.6195 0.9268 0.8700 0.036 Uiso 1 1 calc R . .
C4 C 0.6207(2) 0.7861(3) 0.8869(3) 0.0373(9) Uani 1 1 d . . .
H4 H 0.5820 0.7723 0.8373 0.045 Uiso 1 1 calc R . .
C5 C 0.6556(2) 0.7152(3) 0.9403(2) 0.0341(8) Uani 1 1 d . . .
H5 H 0.6408 0.6526 0.9255 0.041 Uiso 1 1 calc R . .
C6 C 0.7281(2) 0.9926(2) 1.0031(2) 0.0277(7) Uani 1 1 d . . .
H6A H 0.6836 1.0325 1.0112 0.033 Uiso 1 1 calc R . .
H6B H 0.7646 0.9911 1.0601 0.033 Uiso 1 1 calc R . .
C7 C 0.84628(18) 1.0120(2) 0.9389(2) 0.0242(7) Uani 1 1 d . . .
C8 C 0.88740(18) 1.0571(2) 0.8724(2) 0.0239(7) Uani 1 1 d . . .
C9 C 0.84723(18) 1.1191(2) 0.8091(2) 0.0236(7) Uani 1 1 d . . .
C10 C 0.76748(19) 1.1381(2) 0.8071(2) 0.0275(7) Uani 1 1 d . . .
C11 C 0.72565(19) 1.0926(2) 0.8722(2) 0.0291(7) Uani 1 1 d . . .
C12 C 0.96448(19) 1.0397(2) 0.8734(2) 0.0279(7) Uani 1 1 d . . .
H12 H 0.9914 0.9987 0.9167 0.034 Uiso 1 1 calc R . .
C13 C 1.00432(19) 1.0818(3) 0.8110(2) 0.0315(8) Uani 1 1 d . . .
H13 H 1.0580 1.0695 0.8124 0.038 Uiso 1 1 calc R . .
C14 C 0.96547(19) 1.1411(2) 0.7476(2) 0.0281(7) Uani 1 1 d . . .
C15 C 0.88661(19) 1.1617(2) 0.7463(2) 0.0258(7) Uani 1 1 d . . .
C16 C 0.8465(2) 1.2232(2) 0.6826(2) 0.0281(7) Uani 1 1 d . . .
C17 C 0.7690(2) 1.2403(3) 0.6823(3) 0.0348(8) Uani 1 1 d . . .
H17 H 0.7420 1.2820 0.6397 0.042 Uiso 1 1 calc R . .
C18 C 0.7292(2) 1.1973(3) 0.7438(3) 0.0343(8) Uani 1 1 d . . .
H18 H 0.6754 1.2091 0.7418 0.041 Uiso 1 1 calc R . .
C19 C 1.0076(2) 1.1831(3) 0.6812(3) 0.0349(8) Uani 1 1 d . . .
C20 C 0.8874(2) 1.2675(2) 0.6160(2) 0.0328(8) Uani 1 1 d . . .
C21 C 1.1031(2) 1.2048(3) 0.4760(3) 0.0370(9) Uani 1 1 d . . .
H21 H 1.1429 1.2317 0.5185 0.044 Uiso 1 1 calc R . .
C22 C 1.0268(2) 1.2222(3) 0.4845(2) 0.0346(8) Uani 1 1 d . . .
C23 C 0.9692(2) 1.1807(3) 0.4247(3) 0.0470(10) Uani 1 1 d . . .
H23 H 0.9161 1.1897 0.4292 0.056 Uiso 1 1 calc R . .
C24 C 0.9900(3) 1.1254(4) 0.3576(3) 0.0573(12) Uani 1 1 d . . .
H24 H 0.9513 1.0961 0.3155 0.069 Uiso 1 1 calc R . .
C25 C 1.0669(2) 1.1137(3) 0.3528(3) 0.0495(11) Uani 1 1 d . . .
H25 H 1.0804 1.0766 0.3060 0.059 Uiso 1 1 calc R . .
C26 C 0.5842(2) 0.6392(3) 1.1167(3) 0.0412(10) Uani 1 1 d . . .
H26 H 0.5976 0.7034 1.1167 0.049 Uiso 1 1 calc R . .
C27 C 0.5079(2) 0.6168(3) 1.1200(3) 0.0386(9) Uani 1 1 d . . .
C28 C 0.4888(3) 0.5231(3) 1.1215(3) 0.0424(10) Uani 1 1 d . . .
H28 H 0.4368 0.5045 1.1226 0.051 Uiso 1 1 calc R . .
C29 C 0.5459(3) 0.4580(3) 1.1213(3) 0.0492(11) Uani 1 1 d . . .
H29 H 0.5344 0.3934 1.1244 0.059 Uiso 1 1 calc R . .
C30 C 0.6201(3) 0.4870(3) 1.1165(3) 0.0443(10) Uani 1 1 d . . .
H30 H 0.6590 0.4409 1.1153 0.053 Uiso 1 1 calc R . .
C31 C 0.4455(3) 0.6898(3) 1.1218(4) 0.0575(13) Uani 1 1 d . . .
H31A H 0.3962 0.6670 1.0871 0.069 Uiso 1 1 calc R . .
H31B H 0.4372 0.6989 1.1839 0.069 Uiso 1 1 calc R . .
C32 C 0.4381(2) 0.7952(3) 0.9953(3) 0.0424(10) Uani 1 1 d . . .
C33 C 0.4534(2) 0.8881(2) 0.9600(2) 0.0315(8) Uani 1 1 d . . .
C34 C 0.49250(19) 0.9555(2) 1.0167(2) 0.0279(7) Uani 1 1 d . . .
C35 C 0.5172(2) 0.9372(3) 1.1076(2) 0.0327(8) Uani 1 1 d . . .
C36 C 0.5020(2) 0.8459(3) 1.1442(3) 0.0413(9) Uani 1 1 d . . .
C37 C 0.4295(2) 0.9078(3) 0.8719(3) 0.0418(9) Uani 1 1 d . . .
H37 H 0.4034 0.8616 0.8334 0.050 Uiso 1 1 calc R . .
C38 C 0.5562(2) 1.0044(3) 1.1613(3) 0.0448(10) Uani 1 1 d . . .
H38 H 0.5738 0.9909 1.2222 0.054 Uiso 1 1 calc R . .
C49 C 1.0093(2) 1.2882(3) 0.5557(2) 0.0348(8) Uani 1 1 d . . .
H49A H 1.0588 1.3125 0.5887 0.042 Uiso 1 1 calc R . .
H49B H 0.9793 1.3417 0.5272 0.042 Uiso 1 1 calc R . .
N1 N 0.70950(17) 0.7309(2) 1.0121(2) 0.0308(7) Uani 1 1 d . . .
N2 N 0.76766(15) 1.03334(19) 0.93366(18) 0.0245(6) Uani 1 1 d . . .
N3 N 0.96503(17) 1.2440(2) 0.6192(2) 0.0318(7) Uani 1 1 d . . .
N4 N 1.12445(19) 1.1520(2) 0.4112(2) 0.0431(8) Uani 1 1 d . . .
N5 N 0.64055(19) 0.5769(2) 1.1135(2) 0.0386(7) Uani 1 1 d . . .
N7 N 0.7785(3) 0.4608(3) 1.0173(3) 0.0636(11) Uani 1 1 d . . .
N8 N 0.7808(2) 0.6666(3) 1.2659(2) 0.0497(10) Uani 1 1 d . . .
N9 N 0.46519(19) 0.7799(2) 1.0855(2) 0.0418(8) Uani 1 1 d . . .
O1 O 0.87766(13) 0.95898(17) 0.99510(15) 0.0311(5) Uani 1 1 d . . .
O2 O 0.65668(14) 1.10519(19) 0.87138(19) 0.0431(7) Uani 1 1 d . . .
O3 O 0.85557(16) 1.3221(2) 0.56075(19) 0.0472(7) Uani 1 1 d . . .
O4 O 1.07484(15) 1.1675(2) 0.6781(2) 0.0560(9) Uani 1 1 d . . .
O5 O 0.7418(2) 0.5301(2) 0.9809(2) 0.0674(10) Uani 1 1 d . . .
O6 O 0.8024(3) 0.4706(3) 1.0989(3) 0.0916(13) Uani 1 1 d . . .
O7 O 0.7855(3) 0.3894(3) 0.9739(3) 0.0937(14) Uani 1 1 d . . .
O9 O 0.78905(19) 0.5840(3) 1.2400(2) 0.0620(9) Uani 1 1 d . . .
O10 O 0.79449(19) 0.6890(3) 1.3442(2) 0.0727(12) Uani 1 1 d . . .
O11 O 0.75702(18) 0.7239(2) 1.20419(19) 0.0501(7) Uani 1 1 d . . .
O12 O 0.40396(18) 0.7347(2) 0.9493(2) 0.0590(9) Uani 1 1 d . . .
O13 O 0.52107(19) 0.8264(2) 1.2225(2) 0.0584(9) Uani 1 1 d . . .
O1W O 0.6994(3) 0.4221(4) 0.7982(4) 0.0581(14) Uiso 0.60 1 d PD A 1
C2W C 0.7558(7) 0.5713(8) 0.7563(8) 0.091(3) Uiso 0.60 1 d PD A 1
C1W C 0.7612(7) 0.4663(9) 0.7647(10) 0.121(5) Uiso 0.60 1 d PD A 1
O2W O 0.6830(9) 0.4806(12) 0.8177(11) 0.139(5) Uiso 0.40 1 d PD B 2
C4W C 0.8051(7) 0.5091(9) 0.7595(8) 0.059(3) Uiso 0.40 1 d PD B 2
C3W C 0.7273(8) 0.5380(11) 0.7731(10) 0.073(4) Uiso 0.40 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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 N4 94.27(12) . 2_746 ?
N1 Co1 N5 90.29(11) . . ?
N4 Co1 N5 175.28(12) 2_746 . ?
N1 Co1 O11 84.44(11) . . ?
N4 Co1 O11 91.10(13) 2_746 . ?
N5 Co1 O11 90.55(12) . . ?
N1 Co1 O5 87.03(12) . . ?
N4 Co1 O5 93.00(14) 2_746 . ?
N5 Co1 O5 86.01(13) . . ?
O11 Co1 O5 170.78(12) . . ?
N1 Co1 O9 142.23(14) . . ?
N4 Co1 O9 91.28(12) 2_746 . ?
N5 Co1 O9 85.84(12) . . ?
O11 Co1 O9 58.09(13) . . ?
O5 Co1 O9 129.99(14) . . ?
N1 Co1 O6 142.53(15) . . ?
N4 Co1 O6 81.87(15) 2_746 . ?
N5 Co1 O6 93.76(14) . . ?
O11 Co1 O6 132.66(14) . . ?
O5 Co1 O6 56.23(15) . . ?
O9 Co1 O6 75.24(16) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C6 120.2(3) . . ?
C3 C2 C6 121.7(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C2 111.8(3) . . ?
N2 C6 H6A 109.3 . . ?
C2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C2 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 120.4(3) . . ?
O1 C7 C8 123.1(3) . . ?
N2 C7 C8 116.5(3) . . ?
C12 C8 C9 120.0(3) . . ?
C12 C8 C7 119.9(3) . . ?
C9 C8 C7 120.1(3) . . ?
C15 C9 C8 119.7(3) . . ?
C15 C9 C10 119.4(3) . . ?
C8 C9 C10 120.8(3) . . ?
C18 C10 C9 119.8(3) . . ?
C18 C10 C11 120.6(3) . . ?
C9 C10 C11 119.6(3) . . ?
O2 C11 N2 120.8(3) . . ?
O2 C11 C10 121.7(3) . . ?
N2 C11 C10 117.5(3) . . ?
C8 C12 C13 120.7(3) . . ?
C8 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 C19 119.4(3) . . ?
C15 C14 C19 120.1(3) . . ?
C14 C15 C9 119.1(3) . . ?
C14 C15 C16 121.1(3) . . ?
C9 C15 C16 119.8(3) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 C20 120.5(3) . . ?
C15 C16 C20 120.1(3) . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C10 C18 C17 120.4(3) . . ?
C10 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
O4 C19 N3 120.1(3) . . ?
O4 C19 C14 123.3(3) . . ?
N3 C19 C14 116.6(3) . . ?
O3 C20 N3 120.9(3) . . ?
O3 C20 C16 122.4(3) . . ?
N3 C20 C16 116.7(3) . . ?
N4 C21 C22 123.9(4) . . ?
N4 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 C49 122.5(4) . . ?
C21 C22 C49 119.4(3) . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N4 C25 C24 123.2(4) . . ?
N4 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
N5 C26 C27 124.6(4) . . ?
N5 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 117.5(4) . . ?
C26 C27 C31 122.8(4) . . ?
C28 C27 C31 119.7(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N5 C30 C29 123.5(4) . . ?
N5 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N9 C31 C27 112.8(3) . . ?
N9 C31 H31A 109.0 . . ?
C27 C31 H31A 109.0 . . ?
N9 C31 H31B 109.0 . . ?
C27 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O12 C32 N9 120.9(4) . . ?
O12 C32 C33 122.5(4) . . ?
N9 C32 C33 116.7(4) . . ?
C37 C33 C34 120.3(4) . . ?
C37 C33 C32 119.9(4) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 121.3(3) . . ?
C33 C34 C34 120.0(4) . 3_677 ?
C35 C34 C34 118.6(4) . 3_677 ?
C38 C35 C34 119.9(4) . . ?
C38 C35 C36 120.3(4) . . ?
C34 C35 C36 119.8(4) . . ?
O13 C36 N9 120.0(4) . . ?
O13 C36 C35 122.8(4) . . ?
N9 C36 C35 117.2(3) . . ?
C33 C37 C38 119.9(4) . 3_677 ?
C33 C37 H37 120.1 . . ?
C38 C37 H37 120.1 3_677 . ?
C35 C38 C37 121.2(4) . 3_677 ?
C35 C38 H38 119.4 . . ?
C37 C38 H38 119.4 3_677 . ?
N3 C49 C22 113.1(3) . . ?
N3 C49 H49A 109.0 . . ?
C22 C49 H49A 109.0 . . ?
N3 C49 H49B 109.0 . . ?
C22 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Co1 121.7(2) . . ?
C1 N1 Co1 120.7(2) . . ?
C11 N2 C7 125.5(3) . . ?
C11 N2 C6 118.1(3) . . ?
C7 N2 C6 116.3(3) . . ?
C20 N3 C19 125.4(3) . . ?
C20 N3 C49 119.0(3) . . ?
C19 N3 C49 115.5(3) . . ?
C21 N4 C25 116.7(3) . . ?
C21 N4 Co1 123.9(3) . 2_756 ?
C25 N4 Co1 119.3(3) . 2_756 ?
C26 N5 C30 116.1(3) . . ?
C26 N5 Co1 121.3(3) . . ?
C30 N5 Co1 122.5(3) . . ?
O7 N7 O6 125.4(5) . . ?
O7 N7 O5 120.3(5) . . ?
O6 N7 O5 114.3(4) . . ?
O10 N8 O9 122.6(4) . . ?
O10 N8 O11 122.9(5) . . ?
O9 N8 O11 114.6(4) . . ?
C36 N9 C32 125.1(3) . . ?
C36 N9 C31 117.9(4) . . ?
C32 N9 C31 116.6(4) . . ?
N7 O5 Co1 96.9(3) . . ?
N7 O6 Co1 92.6(3) . . ?
N8 O9 Co1 93.6(2) . . ?
N8 O11 Co1 93.7(3) . . ?
O1W C1W C2W 115.9(11) . . ?
O2W C3W C4W 120.5(14) . . ?
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 2.146(3) . ?
Co1 N4 2.158(3) 2_746 ?
Co1 N5 2.164(3) . ?
Co1 O11 2.191(3) . ?
Co1 O5 2.194(4) . ?
Co1 O9 2.197(3) . ?
Co1 O6 2.287(5) . ?
C1 N1 1.344(4) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(5) . ?
C2 C6 1.510(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.476(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.209(4) . ?
C7 N2 1.396(4) . ?
C7 C8 1.483(4) . ?
C8 C12 1.367(5) . ?
C8 C9 1.413(5) . ?
C9 C15 1.406(5) . ?
C9 C10 1.414(5) . ?
C10 C18 1.374(5) . ?
C10 C11 1.478(5) . ?
C11 O2 1.216(4) . ?
C11 N2 1.384(4) . ?
C12 C13 1.404(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(5) . ?
C14 C19 1.475(5) . ?
C15 C16 1.411(5) . ?
C16 C17 1.374(5) . ?
C16 C20 1.478(5) . ?
C17 C18 1.398(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O4 1.204(4) . ?
C19 N3 1.406(5) . ?
C20 O3 1.216(4) . ?
C20 N3 1.391(5) . ?
C21 N4 1.346(5) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(6) . ?
C22 C49 1.508(5) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(6) . ?
C24 H24 0.9500 . ?
C25 N4 1.347(5) . ?
C25 H25 0.9500 . ?
C26 N5 1.335(5) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(5) . ?
C27 C31 1.515(6) . ?
C28 C29 1.367(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 N5 1.341(5) . ?
C30 H30 0.9500 . ?
C31 N9 1.468(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O12 1.211(5) . ?
C32 N9 1.397(6) . ?
C32 C33 1.477(5) . ?
C33 C37 1.371(6) . ?
C33 C34 1.399(5) . ?
C34 C35 1.408(5) . ?
C34 C34 1.414(7) 3_677 ?
C35 C38 1.372(6) . ?
C35 C36 1.465(5) . ?
C36 O13 1.219(5) . ?
C36 N9 1.387(6) . ?
C37 C38 1.395(6) 3_677 ?
C37 H37 0.9500 . ?
C38 C37 1.395(6) 3_677 ?
C38 H38 0.9500 . ?
C49 N3 1.478(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
N4 Co1 2.158(3) 2_756 ?
N7 O7 1.236(6) . ?
N7 O6 1.255(6) . ?
N7 O5 1.261(5) . ?
N8 O10 1.222(5) . ?
N8 O9 1.264(5) . ?
N8 O11 1.268(4) . ?
O1W C1W 1.416(9) . ?
C2W C1W 1.513(14) . ?
O2W C3W 1.382(9) . ?
C4W C3W 1.467(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
N1 C1 C2 C3 1.3(5) . . . . ?
N1 C1 C2 C6 -177.9(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C6 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 N1 1.4(6) . . . . ?
C1 C2 C6 N2 115.0(3) . . . . ?
C3 C2 C6 N2 -64.1(4) . . . . ?
O1 C7 C8 C12 -0.3(5) . . . . ?
N2 C7 C8 C12 179.9(3) . . . . ?
O1 C7 C8 C9 -179.4(3) . . . . ?
N2 C7 C8 C9 0.8(4) . . . . ?
C12 C8 C9 C15 0.9(5) . . . . ?
C7 C8 C9 C15 180.0(3) . . . . ?
C12 C8 C9 C10 -179.9(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C15 C9 C10 C18 0.4(5) . . . . ?
C8 C9 C10 C18 -178.8(3) . . . . ?
C15 C9 C10 C11 179.2(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C18 C10 C11 O2 0.7(6) . . . . ?
C9 C10 C11 O2 -178.1(3) . . . . ?
C18 C10 C11 N2 179.6(3) . . . . ?
C9 C10 C11 N2 0.8(5) . . . . ?
C9 C8 C12 C13 -0.9(5) . . . . ?
C7 C8 C12 C13 180.0(3) . . . . ?
C8 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C12 C13 C14 C19 -178.6(3) . . . . ?
C13 C14 C15 C9 -1.7(5) . . . . ?
C19 C14 C15 C9 178.5(3) . . . . ?
C13 C14 C15 C16 179.1(3) . . . . ?
C19 C14 C15 C16 -0.6(5) . . . . ?
C8 C9 C15 C14 0.5(5) . . . . ?
C10 C9 C15 C14 -178.8(3) . . . . ?
C8 C9 C15 C16 179.6(3) . . . . ?
C10 C9 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 178.7(3) . . . . ?
C9 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C16 C20 -0.3(5) . . . . ?
C9 C15 C16 C20 -179.4(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C20 C16 C17 C18 178.6(4) . . . . ?
C9 C10 C18 C17 -1.2(6) . . . . ?
C11 C10 C18 C17 180.0(3) . . . . ?
C16 C17 C18 C10 1.2(6) . . . . ?
C13 C14 C19 O4 1.0(6) . . . . ?
C15 C14 C19 O4 -179.2(4) . . . . ?
C13 C14 C19 N3 -179.1(3) . . . . ?
C15 C14 C19 N3 0.7(5) . . . . ?
C17 C16 C20 O3 2.2(6) . . . . ?
C15 C16 C20 O3 -178.8(4) . . . . ?
C17 C16 C20 N3 -177.9(3) . . . . ?
C15 C16 C20 N3 1.1(5) . . . . ?
N4 C21 C22 C23 2.1(6) . . . . ?
N4 C21 C22 C49 -175.5(4) . . . . ?
C21 C22 C23 C24 -1.6(6) . . . . ?
C49 C22 C23 C24 176.0(4) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 N4 1.1(8) . . . . ?
N5 C26 C27 C28 1.0(7) . . . . ?
N5 C26 C27 C31 -178.8(4) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C31 C27 C28 C29 -178.9(4) . . . . ?
C27 C28 C29 C30 -2.2(6) . . . . ?
C28 C29 C30 N5 1.2(7) . . . . ?
C26 C27 C31 N9 22.5(7) . . . . ?
C28 C27 C31 N9 -157.3(4) . . . . ?
O12 C32 C33 C37 -0.9(6) . . . . ?
N9 C32 C33 C37 179.0(3) . . . . ?
O12 C32 C33 C34 179.4(3) . . . . ?
N9 C32 C33 C34 -0.7(5) . . . . ?
C37 C33 C34 C35 179.7(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C37 C33 C34 C34 0.1(6) . . . 3_677 ?
C32 C33 C34 C34 179.8(4) . . . 3_677 ?
C33 C34 C35 C38 179.3(3) . . . . ?
C34 C34 C35 C38 -1.1(6) 3_677 . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C34 C35 C36 179.6(4) 3_677 . . . ?
C38 C35 C36 O13 1.7(6) . . . . ?
C34 C35 C36 O13 -179.0(3) . . . . ?
C38 C35 C36 N9 -177.4(3) . . . . ?
C34 C35 C36 N9 2.0(5) . . . . ?
C34 C33 C37 C38 -0.5(6) . . . 3_677 ?
C32 C33 C37 C38 179.8(3) . . . 3_677 ?
C34 C35 C38 C37 1.6(6) . . . 3_677 ?
C36 C35 C38 C37 -179.1(4) . . . 3_677 ?
C23 C22 C49 N3 62.0(5) . . . . ?
C21 C22 C49 N3 -120.5(4) . . . . ?
C4 C5 N1 C1 -1.1(5) . . . . ?
C4 C5 N1 Co1 175.6(3) . . . . ?
C2 C1 N1 C5 -0.2(5) . . . . ?
C2 C1 N1 Co1 -176.9(2) . . . . ?
N4 Co1 N1 C5 125.6(3) 2_746 . . . ?
N5 Co1 N1 C5 -53.2(3) . . . . ?
O11 Co1 N1 C5 -143.7(3) . . . . ?
O5 Co1 N1 C5 32.8(3) . . . . ?
O9 Co1 N1 C5 -136.8(3) . . . . ?
O6 Co1 N1 C5 43.4(4) . . . . ?
N4 Co1 N1 C1 -57.8(3) 2_746 . . . ?
N5 Co1 N1 C1 123.4(3) . . . . ?
O11 Co1 N1 C1 32.9(3) . . . . ?
O5 Co1 N1 C1 -150.6(3) . . . . ?
O9 Co1 N1 C1 39.8(3) . . . . ?
O6 Co1 N1 C1 -140.0(3) . . . . ?
O2 C11 N2 C7 178.1(3) . . . . ?
C10 C11 N2 C7 -0.8(5) . . . . ?
O2 C11 N2 C6 -5.4(5) . . . . ?
C10 C11 N2 C6 175.7(3) . . . . ?
O1 C7 N2 C11 -179.8(3) . . . . ?
C8 C7 N2 C11 0.0(5) . . . . ?
O1 C7 N2 C6 3.7(4) . . . . ?
C8 C7 N2 C6 -176.5(3) . . . . ?
C2 C6 N2 C11 98.1(3) . . . . ?
C2 C6 N2 C7 -85.1(3) . . . . ?
O3 C20 N3 C19 178.8(4) . . . . ?
C16 C20 N3 C19 -1.1(5) . . . . ?
O3 C20 N3 C49 1.5(5) . . . . ?
C16 C20 N3 C49 -178.4(3) . . . . ?
O4 C19 N3 C20 -179.9(4) . . . . ?
C14 C19 N3 C20 0.2(5) . . . . ?
O4 C19 N3 C49 -2.5(5) . . . . ?
C14 C19 N3 C49 177.6(3) . . . . ?
C22 C49 N3 C20 -107.9(4) . . . . ?
C22 C49 N3 C19 74.6(4) . . . . ?
C22 C21 N4 C25 -1.0(6) . . . . ?
C22 C21 N4 Co1 -177.3(3) . . . 2_756 ?
C24 C25 N4 C21 -0.7(7) . . . . ?
C24 C25 N4 Co1 175.8(4) . . . 2_756 ?
C27 C26 N5 C30 -2.1(6) . . . . ?
C27 C26 N5 Co1 175.5(3) . . . . ?
C29 C30 N5 C26 0.9(6) . . . . ?
C29 C30 N5 Co1 -176.6(3) . . . . ?
N1 Co1 N5 C26 -36.5(3) . . . . ?
N4 Co1 N5 C26 158.4(15) 2_746 . . . ?
O11 Co1 N5 C26 47.9(3) . . . . ?
O5 Co1 N5 C26 -123.5(3) . . . . ?
O9 Co1 N5 C26 105.9(3) . . . . ?
O6 Co1 N5 C26 -179.2(3) . . . . ?
N1 Co1 N5 C30 140.9(3) . . . . ?
N4 Co1 N5 C30 -24.2(18) 2_746 . . . ?
O11 Co1 N5 C30 -134.7(3) . . . . ?
O5 Co1 N5 C30 53.9(3) . . . . ?
O9 Co1 N5 C30 -76.7(3) . . . . ?
O6 Co1 N5 C30 -1.9(3) . . . . ?
O13 C36 N9 C32 177.5(3) . . . . ?
C35 C36 N9 C32 -3.5(5) . . . . ?
O13 C36 N9 C31 4.3(5) . . . . ?
C35 C36 N9 C31 -176.6(3) . . . . ?
O12 C32 N9 C36 -177.2(4) . . . . ?
C33 C32 N9 C36 2.8(5) . . . . ?
O12 C32 N9 C31 -4.0(5) . . . . ?
C33 C32 N9 C31 176.0(3) . . . . ?
C27 C31 N9 C36 -93.1(5) . . . . ?
C27 C31 N9 C32 93.2(5) . . . . ?
O7 N7 O5 Co1 179.8(4) . . . . ?
O6 N7 O5 Co1 2.9(5) . . . . ?
N1 Co1 O5 N7 170.5(3) . . . . ?
N4 Co1 O5 N7 76.4(3) 2_746 . . . ?
N5 Co1 O5 N7 -99.0(3) . . . . ?
O11 Co1 O5 N7 -167.2(7) . . . . ?
O9 Co1 O5 N7 -17.8(4) . . . . ?
O6 Co1 O5 N7 -1.7(3) . . . . ?
O7 N7 O6 Co1 -179.5(5) . . . . ?
O5 N7 O6 Co1 -2.8(4) . . . . ?
N1 Co1 O6 N7 -11.0(4) . . . . ?
N4 Co1 O6 N7 -97.4(3) 2_746 . . . ?
N5 Co1 O6 N7 84.4(3) . . . . ?
O11 Co1 O6 N7 178.6(3) . . . . ?
O5 Co1 O6 N7 1.7(3) . . . . ?
O9 Co1 O6 N7 169.1(3) . . . . ?
O10 N8 O9 Co1 -177.6(3) . . . . ?
O11 N8 O9 Co1 2.5(3) . . . . ?
N1 Co1 O9 N8 -9.7(3) . . . . ?
N4 Co1 O9 N8 89.0(2) 2_746 . . . ?
N5 Co1 O9 N8 -94.8(2) . . . . ?
O11 Co1 O9 N8 -1.5(2) . . . . ?
O5 Co1 O9 N8 -176.0(2) . . . . ?
O6 Co1 O9 N8 170.2(3) . . . . ?
O10 N8 O11 Co1 177.6(3) . . . . ?
O9 N8 O11 Co1 -2.5(3) . . . . ?
N1 Co1 O11 N8 176.5(2) . . . . ?
N4 Co1 O11 N8 -89.3(2) 2_746 . . . ?
N5 Co1 O11 N8 86.3(2) . . . . ?
O5 Co1 O11 N8 154.2(7) . . . . ?
O9 Co1 O11 N8 1.5(2) . . . . ?
O6 Co1 O11 N8 -9.3(3) . . . . ?
