#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214686.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_7214686
loop_
_publ_author_name
'Hou, Chao'
'Liu, Qing'
'Okamura, Taka-aki'
'Wang, Peng'
'Sun, Wei-Yin'
_publ_section_title
;
 Dynamic porous metal--organic frameworks: synthesis, structure and
 sorption property
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8569
_journal_paper_doi               10.1039/c2ce26533h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C31 H22 Co N4 O4'
_chemical_formula_sum            'C31 H22 Co N4 O4'
_chemical_formula_weight         573.46
_chemical_name_common            (Co(L)(DPE))-1/2(DPE)
_chemical_name_systematic
;
[Co(L)(DPE)]-1/2(DPE)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-01
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.526(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.570(4)
_cell_length_b                   9.901(2)
_cell_length_c                   27.211(8)
_cell_measurement_reflns_used    18579
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.06
_cell_volume                     5255(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_source
;
MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21649
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5956
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0634P)²+5.1330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5042
_reflns_number_total             5956
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2ce26533h.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.136103(13) 0.55592(3) 0.174277(10) 0.01758(10) Uani 1 1 d .
O1 O 0.54672(8) 0.18749(15) 0.16198(7) 0.0303(4) Uani 1 1 d .
O2 O 0.64398(8) 0.28787(18) 0.16952(7) 0.0382(4) Uani 1 1 d .
O3 O 0.55904(9) 0.90961(15) 0.16669(7) 0.0304(4) Uani 1 1 d .
O4 O 0.65603(9) 0.79903(19) 0.18086(7) 0.0393(4) Uani 1 1 d .
N11 N 0.24673(9) 0.56251(17) 0.18840(7) 0.0230(4) Uani 1 1 d .
N21 N 0.14946(9) 0.56574(17) 0.25629(7) 0.0211(4) Uani 1 1 d .
N31 N 0.12319(10) 0.46750(19) 0.59299(7) 0.0276(4) Uani 1 1 d .
N41 N 0.4476(7) 0.6486(9) 0.5055(3) 0.127(4) Uani 0.50 1 d P
N41B N 0.3779(11) 0.5571(16) 0.4985(6) 0.175(6) Uani 0.50 1 d P
C1 C 0.45285(10) 0.55480(19) 0.17935(8) 0.0217(4) Uani 1 1 d .
C2 C 0.48375(11) 0.4316(2) 0.17466(9) 0.0227(4) Uani 1 1 d .
H1 H 0.4598 0.3496 0.1748 0.027 Uiso 1 1 calc R
C3 C 0.54935(10) 0.4275(2) 0.16979(8) 0.0215(4) Uani 1 1 d .
C4 C 0.58520(10) 0.5471(2) 0.17027(8) 0.0220(4) Uani 1 1 d .
H2 H 0.6303 0.5442 0.1680 0.026 Uiso 1 1 calc R
C5 C 0.55505(10) 0.6711(2) 0.17406(8) 0.0218(4) Uani 1 1 d .
C6 C 0.48921(10) 0.6742(2) 0.17883(8) 0.0226(4) Uani 1 1 d .
H3 H 0.4689 0.7586 0.1818 0.027 Uiso 1 1 calc R
C12 C 0.28748(11) 0.4546(2) 0.20378(9) 0.0245(4) Uani 1 1 d .
H4 H 0.2698 0.3785 0.2166 0.029 Uiso 1 1 calc R
C13 C 0.35429(11) 0.4480(2) 0.20196(9) 0.0244(4) Uani 1 1 d .
H5 H 0.3806 0.3682 0.2128 0.029 Uiso 1 1 calc R
C14 C 0.38266(11) 0.5588(2) 0.18414(9) 0.0223(4) Uani 1 1 d .
C15 C 0.34104(12) 0.6726(2) 0.17031(10) 0.0332(5) Uani 1 1 d .
H6 H 0.3580 0.7518 0.1589 0.040 Uiso 1 1 calc R
C16 C 0.27482(11) 0.6709(2) 0.17312(10) 0.0319(5) Uani 1 1 d .
H7 H 0.2479 0.7504 0.1638 0.038 Uiso 1 1 calc R
C20 C 0.15691(13) 0.5587(3) 0.41579(9) 0.0342(5) Uani 1 1 d .
H8 H 0.1976 0.5902 0.4410 0.041 Uiso 1 1 calc R
C22 C 0.20794(11) 0.5883(2) 0.29484(9) 0.0278(5) Uani 1 1 d .
H9 H 0.2485 0.6047 0.2862 0.033 Uiso 1 1 calc R
C23 C 0.21202(12) 0.5890(3) 0.34678(9) 0.0335(5) Uani 1 1 d .
H10 H 0.2547 0.6054 0.3727 0.040 Uiso 1 1 calc R
C24 C 0.15338(12) 0.5655(2) 0.36092(8) 0.0265(5) Uani 1 1 d .
C25 C 0.09198(12) 0.5470(2) 0.32068(9) 0.0305(5) Uani 1 1 d .
H11 H 0.0502 0.5347 0.3280 0.037 Uiso 1 1 calc R
C26 C 0.09257(11) 0.5470(2) 0.27011(9) 0.0300(5) Uani 1 1 d .
H12 H 0.0503 0.5329 0.2434 0.036 Uiso 1 1 calc R
C30 C 0.10677(14) 0.5111(3) 0.43261(9) 0.0366(5) Uani 1 1 d .
H13 H 0.0654 0.4824 0.4074 0.044 Uiso 1 1 calc R
C31 C 0.58180(11) 0.2933(2) 0.16645(8) 0.0239(4) Uani 1 1 d .
C32 C 0.07850(13) 0.3950(3) 0.55580(9) 0.0347(5) Uani 1 1 d .
H14 H 0.0506 0.3310 0.5657 0.042 Uiso 1 1 calc R
C33 C 0.07090(14) 0.4086(3) 0.50335(10) 0.0385(6) Uani 1 1 d .
H15 H 0.0381 0.3556 0.4784 0.046 Uiso 1 1 calc R
C34 C 0.11175(13) 0.5006(3) 0.48772(9) 0.0340(5) Uani 1 1 d .
C35 C 0.15697(16) 0.5783(3) 0.52636(10) 0.0424(6) Uani 1 1 d .
H16 H 0.1849 0.6443 0.5175 0.051 Uiso 1 1 calc R
C36 C 0.16105(15) 0.5593(3) 0.57750(10) 0.0389(6) Uani 1 1 d .
H17 H 0.1922 0.6136 0.6031 0.047 Uiso 1 1 calc R
C40 C 0.2901(4) 0.3303(8) 0.4907(3) 0.1255(19) Uani 0.50 1 d PU
H18 H 0.2757 0.2957 0.4563 0.151 Uiso 0.50 1 calc PR
C42 C 0.4176(7) 0.6275(13) 0.5418(5) 0.116(3) Uani 0.50 1 d PU
H19 H 0.4345 0.6791 0.5726 0.139 Uiso 0.50 1 calc PR
C43 C 0.3601(4) 0.5317(8) 0.5393(2) 0.127(2) Uani 0.50 1 d PU
H20 H 0.3353 0.5326 0.5633 0.153 Uiso 0.50 1 calc PR
C44 C 0.3465(7) 0.4391(15) 0.4970(4) 0.106(3) Uani 0.50 1 d PU
C45 C 0.3675(4) 0.4614(8) 0.4588(2) 0.1208(19) Uani 0.50 1 d PU
H21 H 0.3492 0.4120 0.4276 0.145 Uiso 0.50 1 calc PR
C46 C 0.4230(7) 0.5695(12) 0.4635(4) 0.115(3) Uani 0.50 1 d PU
H22 H 0.4407 0.5807 0.4354 0.138 Uiso 0.50 1 calc PR
C40B C 0.2443(8) 0.2290(15) 0.4815(4) 0.110(3) Uani 0.50 1 d PU
H18B H 0.2343 0.1919 0.4478 0.132 Uiso 0.50 1 calc PR
C42B C 0.3601(4) 0.5317(8) 0.5393(2) 0.127(2) Uani 0.50 1 d PU
H19B H 0.3802 0.5791 0.5708 0.153 Uiso 0.50 1 calc PR
C43B C 0.3088(7) 0.4293(13) 0.5352(4) 0.111(3) Uani 0.50 1 d PU
H20B H 0.2865 0.4241 0.5608 0.133 Uiso 0.50 1 calc PR
C44B C 0.2901(4) 0.3303(8) 0.4907(3) 0.1255(19) Uani 0.50 1 d PU
C45B C 0.3172(8) 0.3606(15) 0.4533(5) 0.126(3) Uani 0.50 1 d PU
H21B H 0.3019 0.3119 0.4216 0.151 Uiso 0.50 1 calc PR
C46B C 0.3675(4) 0.4614(8) 0.4588(2) 0.1208(19) Uani 0.50 1 d PU
H22B H 0.3940 0.4644 0.4359 0.145 Uiso 0.50 1 calc PR
C51 C 0.59319(11) 0.8011(2) 0.17392(8) 0.0258(4) 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Co1 N31 88.97(7) 3_445 6_565
O3 Co1 N21 88.68(7) 3_445 .
N31 Co1 N21 176.40(7) 6_565 .
O3 Co1 N11 138.27(6) 3_445 .
N31 Co1 N11 88.03(7) 6_565 .
N21 Co1 N11 91.91(7) . .
O3 Co1 O1 79.93(6) 3_445 3_455
N31 Co1 O1 94.79(7) 6_565 3_455
N21 Co1 O1 87.48(6) . 3_455
N11 Co1 O1 141.79(6) . 3_455
O3 Co1 O2 137.88(6) 3_445 3_455
N31 Co1 O2 92.15(7) 6_565 3_455
N21 Co1 O2 91.43(6) . 3_455
N11 Co1 O2 83.83(6) . 3_455
O1 Co1 O2 58.01(6) 3_455 3_455
C31 O1 Co1 93.02(13) . 3_545
C31 O2 Co1 87.58(13) . 3_545
C51 O3 Co1 101.83(13) . 3
C12 N11 C16 116.41(18) . .
C12 N11 Co1 122.96(13) . .
C16 N11 Co1 119.67(14) . .
C22 N21 C26 116.54(18) . .
C22 N21 Co1 127.11(14) . .
C26 N21 Co1 116.35(14) . .
C32 N31 C36 116.8(2) . .
C32 N31 Co1 123.30(15) . 6_566
C36 N31 Co1 119.89(17) . 6_566
C42 N41 C46 113.5(14) . .
C2 C1 C6 118.35(18) . .
C2 C1 C14 120.75(17) . .
C6 C1 C14 120.90(17) . .
C3 C2 C1 120.90(18) . .
C3 C2 H1 119.5 . .
C1 C2 H1 119.5 . .
C4 C3 C2 119.92(18) . .
C4 C3 C31 120.56(18) . .
C2 C3 C31 119.46(18) . .
C3 C4 C5 120.18(18) . .
C3 C4 H2 119.9 . .
C5 C4 H2 119.9 . .
C4 C5 C6 119.44(18) . .
C4 C5 C51 120.50(18) . .
C6 C5 C51 120.05(18) . .
C1 C6 C5 121.17(18) . .
C1 C6 H3 119.4 . .
C5 C6 H3 119.4 . .
N11 C12 C13 123.55(19) . .
N11 C12 H4 118.2 . .
C13 C12 H4 118.2 . .
C12 C13 C14 120.03(19) . .
C12 C13 H5 120.0 . .
C14 C13 H5 120.0 . .
C15 C14 C13 116.07(19) . .
C15 C14 C1 121.81(18) . .
C13 C14 C1 122.11(18) . .
C16 C15 C14 120.3(2) . .
C16 C15 H6 119.8 . .
C14 C15 H6 119.8 . .
N11 C16 C15 123.5(2) . .
N11 C16 H7 118.2 . .
C15 C16 H7 118.2 . .
C30 C20 C24 124.5(2) . .
C30 C20 H8 117.7 . .
C24 C20 H8 117.7 . .
N21 C22 C23 123.1(2) . .
N21 C22 H9 118.4 . .
C23 C22 H9 118.4 . .
C22 C23 C24 120.1(2) . .
C22 C23 H10 120.0 . .
C24 C23 H10 120.0 . .
C25 C24 C23 116.8(2) . .
C25 C24 C20 122.0(2) . .
C23 C24 C20 121.2(2) . .
C26 C25 C24 119.3(2) . .
C26 C25 H11 120.3 . .
C24 C25 H11 120.3 . .
N21 C26 C25 124.1(2) . .
N21 C26 H12 118.0 . .
C25 C26 H12 118.0 . .
C20 C30 C34 124.1(2) . .
C20 C30 H13 118.0 . .
C34 C30 H13 118.0 . .
O1 C31 O2 120.85(19) . .
O1 C31 C3 119.41(18) . .
O2 C31 C3 119.72(19) . .
N31 C32 C33 123.3(2) . .
N31 C32 H14 118.3 . .
C33 C32 H14 118.3 . .
C32 C33 C34 119.6(2) . .
C32 C33 H15 120.2 . .
C34 C33 H15 120.2 . .
C35 C34 C33 116.9(2) . .
C35 C34 C30 122.8(2) . .
C33 C34 C30 120.2(2) . .
C36 C35 C34 119.8(2) . .
C36 C35 H16 120.1 . .
C34 C35 H16 120.1 . .
N31 C36 C35 123.5(2) . .
N31 C36 H17 118.3 . .
C35 C36 H17 118.3 . .
C40B C40 C44 139.5(11) 7_556 .
C40B C40 H18 110.3 7_556 .
C44 C40 H18 110.3 . .
N41 C42 C43 127.4(11) . .
N41 C42 H19 116.3 . .
C43 C42 H19 116.3 . .
C44 C43 C42 113.1(10) . .
C44 C43 H20 123.4 . .
C42 C43 H20 123.4 . .
C45 C44 C43 121.2(15) . .
C45 C44 C40 118.0(11) . .
C43 C44 C40 118.8(11) . .
C44 C45 C46 119.5(11) . .
C44 C45 H21 120.3 . .
C46 C45 H21 120.3 . .
N41 C46 C45 122.9(12) . .
N41 C46 H22 118.5 . .
C45 C46 H22 118.5 . .
C40 C40B H18B 113.0 7_556 .
O4 C51 O3 122.44(19) . .
O4 C51 C5 120.1(2) . .
O3 C51 C5 117.50(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.1086(16) 3_445
Co1 N31 2.155(2) 6_565
Co1 N21 2.1625(19) .
Co1 N11 2.1850(18) .
Co1 O1 2.1906(16) 3_455
Co1 O2 2.3089(19) 3_455
O1 C31 1.256(3) .
O1 Co1 2.1905(16) 3_545
O2 C31 1.256(2) .
O2 Co1 2.3089(18) 3_545
O3 C51 1.264(3) .
O3 Co1 2.1086(16) 3
O4 C51 1.246(3) .
N11 C12 1.341(3) .
N11 C16 1.346(3) .
N21 C22 1.340(3) .
N21 C26 1.351(3) .
N31 C32 1.339(3) .
N31 C36 1.348(3) .
N31 Co1 2.155(2) 6_566
N41 C42 1.338(19) .
N41 C46 1.344(14) .
C1 C2 1.400(3) .
C1 C6 1.401(3) .
C1 C14 1.491(3) .
C2 C3 1.398(3) .
C2 H1 0.9500 .
C3 C4 1.393(3) .
C3 C31 1.503(3) .
C4 C5 1.394(3) .
C4 H2 0.9500 .
C5 C6 1.401(3) .
C5 C51 1.508(3) .
C6 H3 0.9500 .
C12 C13 1.392(3) .
C12 H4 0.9500 .
C13 C14 1.400(3) .
C13 H5 0.9500 .
C14 C15 1.393(3) .
C15 C16 1.388(3) .
C15 H6 0.9500 .
C16 H7 0.9500 .
C20 C30 1.340(4) .
C20 C24 1.473(3) .
C20 H8 0.9500 .
C22 C23 1.389(3) .
C22 H9 0.9500 .
C23 C24 1.397(3) .
C23 H10 0.9500 .
C24 C25 1.396(3) .
C25 C26 1.380(3) .
C25 H11 0.9500 .
C26 H12 0.9500 .
C30 C34 1.474(3) .
C30 H13 0.9500 .
C32 C33 1.392(3) .
C32 H14 0.9500 .
C33 C34 1.394(4) .
C33 H15 0.9500 .
C34 C35 1.394(4) .
C35 C36 1.380(4) .
C35 H16 0.9500 .
C36 H17 0.9500 .
C40 C40B 1.324(18) 7_556
C40 C44 1.553(18) .
C40 H18 0.9500 .
C42 C43 1.500(16) .
C42 H19 0.9500 .
C43 C44 1.428(14) .
C43 H20 0.9500 .
C44 C45 1.263(15) .
C45 C46 1.541(16) .
C45 H21 0.9500 .
C46 H22 0.9500 .
C40B C40 1.325(18) 7_556
C40B H18B 0.9500 .
C43B H20B 0.9500 .
C45B H21B 0.9500 .
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
O3 Co1 N11 C12 -11.6(2) 3_445
N31 Co1 N11 C12 -97.83(18) 6_565
N21 Co1 N11 C12 78.56(18) .
O1 Co1 N11 C12 166.93(15) 3_455
O2 Co1 N11 C12 169.79(18) 3_455
O3 Co1 N11 C16 156.77(16) 3_445
N31 Co1 N11 C16 70.53(18) 6_565
N21 Co1 N11 C16 -113.07(18) .
O1 Co1 N11 C16 -24.7(2) 3_455
O2 Co1 N11 C16 -21.84(17) 3_455
O3 Co1 N21 C22 146.56(18) 3_445
N11 Co1 N21 C22 8.31(18) .
O1 Co1 N21 C22 -133.46(18) 3_455
O2 Co1 N21 C22 -75.57(18) 3_455
O3 Co1 N21 C26 -33.43(16) 3_445
N11 Co1 N21 C26 -171.69(16) .
O1 Co1 N21 C26 46.55(16) 3_455
O2 Co1 N21 C26 104.44(16) 3_455
C6 C1 C2 C3 0.2(3) .
C14 C1 C2 C3 179.5(2) .
C1 C2 C3 C4 0.9(3) .
C1 C2 C3 C31 178.2(2) .
C2 C3 C4 C5 -1.9(3) .
C31 C3 C4 C5 -179.16(19) .
C3 C4 C5 C6 1.8(3) .
C3 C4 C5 C51 -179.21(19) .
C2 C1 C6 C5 -0.4(3) .
C14 C1 C6 C5 -179.7(2) .
C4 C5 C6 C1 -0.6(3) .
C51 C5 C6 C1 -179.66(19) .
C16 N11 C12 C13 -3.5(3) .
Co1 N11 C12 C13 165.24(17) .
N11 C12 C13 C14 1.1(4) .
C12 C13 C14 C15 1.6(3) .
C12 C13 C14 C1 -177.4(2) .
C2 C1 C14 C15 -156.3(2) .
C6 C1 C14 C15 23.0(3) .
C2 C1 C14 C13 22.6(3) .
C6 C1 C14 C13 -158.1(2) .
C13 C14 C15 C16 -1.8(4) .
C1 C14 C15 C16 177.2(2) .
C12 N11 C16 C15 3.3(4) .
Co1 N11 C16 C15 -165.8(2) .
C14 C15 C16 N11 -0.7(4) .
C26 N21 C22 C23 1.9(3) .
Co1 N21 C22 C23 -178.04(18) .
N21 C22 C23 C24 -0.1(4) .
C22 C23 C24 C25 -2.3(4) .
C22 C23 C24 C20 176.8(2) .
C30 C20 C24 C25 12.7(4) .
C30 C20 C24 C23 -166.3(3) .
C23 C24 C25 C26 2.7(3) .
C20 C24 C25 C26 -176.4(2) .
C22 N21 C26 C25 -1.4(3) .
Co1 N21 C26 C25 178.55(19) .
C24 C25 C26 N21 -0.9(4) .
C24 C20 C30 C34 177.9(2) .
Co1 O1 C31 O2 7.6(2) 3_545
Co1 O1 C31 C3 -170.54(17) 3_545
Co1 O2 C31 O1 -7.2(2) 3_545
Co1 O2 C31 C3 170.93(17) 3_545
C4 C3 C31 O1 -174.5(2) .
C2 C3 C31 O1 8.3(3) .
C4 C3 C31 O2 7.4(3) .
C2 C3 C31 O2 -169.9(2) .
C36 N31 C32 C33 1.3(4) .
Co1 N31 C32 C33 -179.0(2) 6_566
N31 C32 C33 C34 0.7(4) .
C32 C33 C34 C35 -2.3(4) .
C32 C33 C34 C30 176.9(2) .
C20 C30 C34 C35 22.7(4) .
C20 C30 C34 C33 -156.4(3) .
C33 C34 C35 C36 1.9(4) .
C30 C34 C35 C36 -177.3(3) .
C32 N31 C36 C35 -1.7(4) .
Co1 N31 C36 C35 178.5(2) 6_566
C34 C35 C36 N31 0.2(4) .
C46 N41 C42 C43 -2.1(15) .
N41 C42 C43 C44 11.8(14) .
C42 C43 C44 C45 -18.2(12) .
C42 C43 C44 C40 177.8(7) .
C40B C40 C44 C45 176.6(8) 7_556
C40B C40 C44 C43 -18.9(14) 7_556
C43 C44 C45 C46 15.4(13) .
C40 C44 C45 C46 179.5(7) .
C42 N41 C46 C45 -2.2(14) .
C44 C45 C46 N41 -4.5(14) .
Co1 O3 C51 O4 -2.9(3) 3
Co1 O3 C51 C5 176.99(15) 3
C4 C5 C51 O4 -14.4(3) .
C6 C5 C51 O4 164.6(2) .
C4 C5 C51 O3 165.8(2) .
C6 C5 C51 O3 -15.2(3) .
