#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511991.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_4511991
loop_
_publ_author_name
'Chen, Qiang'
'Jia, Yan-Yuan'
'Chang, Ze'
'Wang, Ting-Ting'
'Zhou, Bo-Yu'
'Feng, Rui'
'Bu, Xian-He'
_publ_section_title
;
 Pillared Metal--Organic Frameworks Based on 63Layers: Structure
 Modulation and Sorption Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5189
_journal_paper_doi               10.1021/cg500975j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C50 H39 Co N7 O6'
_chemical_formula_weight         892.81
_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                 104.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.614(3)
_cell_length_b                   32.604(7)
_cell_length_c                   9.1030(18)
_cell_measurement_temperature    113(2)
_cell_volume                     4197.1(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            30651
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0098(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0604
_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)+(0.0793P)²+1.8872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5660
_reflns_number_total             7376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500975j_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511989--4511992.cif.
;
_cod_original_cell_volume        4197.1(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4511991
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 0.76573(3) 0.124221(13) 1.10413(5) 0.02278(17) Uani 1 1 d . . .
C1 C 0.8807(2) 0.17964(10) 0.9359(4) 0.0243(7) Uani 1 1 d . . .
H1 H 0.9253 0.1584 0.9362 0.029 Uiso 1 1 calc R . .
C2 C 0.8073(2) 0.23940(11) 0.8967(4) 0.0281(8) Uani 1 1 d . . .
H2 H 0.7906 0.2669 0.8673 0.034 Uiso 1 1 calc R . .
C3 C 0.7611(2) 0.21338(10) 0.9706(4) 0.0270(8) Uani 1 1 d . . .
H3 H 0.7050 0.2199 1.0003 0.032 Uiso 1 1 calc R . .
C4 C 0.9544(2) 0.23190(10) 0.8011(4) 0.0233(7) Uani 1 1 d . . .
C5 C 1.0031(2) 0.20440(10) 0.7337(4) 0.0250(7) Uani 1 1 d . . .
H5 H 0.9877 0.1761 0.7308 0.030 Uiso 1 1 calc R . .
C6 C 1.0746(2) 0.21812(10) 0.6701(4) 0.0249(7) Uani 1 1 d . . .
H6 H 1.1076 0.1990 0.6238 0.030 Uiso 1 1 calc R . .
C7 C 1.0988(2) 0.25984(10) 0.6732(4) 0.0225(7) Uani 1 1 d . . .
C8 C 1.0465(2) 0.28696(10) 0.7397(4) 0.0247(7) Uani 1 1 d . . .
H8 H 1.0606 0.3154 0.7416 0.030 Uiso 1 1 calc R . .
C9 C 0.9753(2) 0.27363(10) 0.8021(4) 0.0260(8) Uani 1 1 d . . .
H9 H 0.9407 0.2927 0.8457 0.031 Uiso 1 1 calc R . .
C10 C 1.1774(2) 0.27436(10) 0.6098(4) 0.0243(7) Uani 1 1 d . . .
C11 C 1.2490(2) 0.24743(10) 0.5909(4) 0.0239(7) Uani 1 1 d . . .
H11 H 1.2440 0.2191 0.6113 0.029 Uiso 1 1 calc R . .
C12 C 1.3265(2) 0.26121(10) 0.5434(4) 0.0246(7) Uani 1 1 d . . .
C13 C 1.3338(2) 0.30306(10) 0.5127(4) 0.0260(8) Uani 1 1 d . . .
H13 H 1.3874 0.3128 0.4819 0.031 Uiso 1 1 calc R . .
C14 C 1.2635(2) 0.33064(10) 0.5265(4) 0.0244(7) Uani 1 1 d . . .
C15 C 1.1857(2) 0.31613(10) 0.5738(4) 0.0251(7) Uani 1 1 d . . .
H15 H 1.1372 0.3348 0.5819 0.030 Uiso 1 1 calc R . .
C16 C 1.4049(2) 0.23386(10) 0.5264(4) 0.0248(7) Uani 1 1 d . . .
C17 C 1.3909(2) 0.20200(10) 0.4212(4) 0.0248(7) Uani 1 1 d . . .
H17 H 1.3286 0.1955 0.3649 0.030 Uiso 1 1 calc R . .
C18 C 1.4667(2) 0.17971(10) 0.3975(4) 0.0249(7) Uani 1 1 d . . .
H18 H 1.4562 0.1578 0.3264 0.030 Uiso 1 1 calc R . .
C19 C 1.5584(2) 0.18958(10) 0.4781(4) 0.0239(7) Uani 1 1 d . . .
C20 C 1.5739(2) 0.21981(11) 0.5887(4) 0.0294(8) Uani 1 1 d . . .
H20 H 1.6361 0.2255 0.6477 0.035 Uiso 1 1 calc R . .
C21 C 1.4976(2) 0.24156(11) 0.6118(4) 0.0293(8) Uani 1 1 d . . .
H21 H 1.5081 0.2623 0.6876 0.035 Uiso 1 1 calc R . .
C22 C 1.6464(2) 0.16451(10) 0.2970(4) 0.0245(7) Uani 1 1 d . . .
H22 H 1.5984 0.1706 0.2079 0.029 Uiso 1 1 calc R . .
C23 C 1.7226(3) 0.15830(11) 0.5384(4) 0.0306(8) Uani 1 1 d . . .
H23 H 1.7386 0.1591 0.6462 0.037 Uiso 1 1 calc R . .
C24 C 1.7782(2) 0.14546(11) 0.4492(4) 0.0287(8) Uani 1 1 d . . .
H24 H 1.8407 0.1352 0.4852 0.034 Uiso 1 1 calc R . .
C25 C 1.2725(2) 0.37469(10) 0.4883(4) 0.0246(7) Uani 1 1 d . . .
C26 C 1.3611(3) 0.39371(10) 0.5209(4) 0.0276(8) Uani 1 1 d . . .
H26 H 1.4154 0.3786 0.5716 0.033 Uiso 1 1 calc R . .
C27 C 1.3716(3) 0.43417(10) 0.4811(4) 0.0292(8) Uani 1 1 d . . .
H27 H 1.4323 0.4466 0.5037 0.035 Uiso 1 1 calc R . .
C28 C 1.2917(2) 0.45621(10) 0.4075(4) 0.0263(8) Uani 1 1 d . . .
C29 C 1.2028(3) 0.43861(10) 0.3743(4) 0.0274(8) Uani 1 1 d . . .
H29 H 1.1488 0.4540 0.3243 0.033 Uiso 1 1 calc R . .
C30 C 1.1936(2) 0.39788(10) 0.4151(4) 0.0275(8) Uani 1 1 d . . .
H30 H 1.1327 0.3857 0.3928 0.033 Uiso 1 1 calc R . .
C31 C 1.2470(3) 0.53002(10) 0.3854(4) 0.0270(8) Uani 1 1 d . . .
H31 H 1.1934 0.5276 0.4259 0.032 Uiso 1 1 calc R . .
C32 C 1.3734(3) 0.51375(11) 0.3054(5) 0.0382(9) Uani 1 1 d . . .
H32 H 1.4231 0.4989 0.2799 0.046 Uiso 1 1 calc R . .
C33 C 1.3571(3) 0.55477(11) 0.2909(5) 0.0362(9) Uani 1 1 d . . .
H33 H 1.3945 0.5737 0.2521 0.043 Uiso 1 1 calc R . .
C34 C 0.6231(2) 0.11657(10) 0.8660(4) 0.0274(8) Uani 1 1 d . . .
C35 C 0.5288(2) 0.11247(10) 0.7525(4) 0.0253(7) Uani 1 1 d . . .
C36 C 0.4582(2) 0.14024(11) 0.7590(4) 0.0275(8) Uani 1 1 d . . .
H36 H 0.4720 0.1626 0.8279 0.033 Uiso 1 1 calc R . .
C37 C 0.3674(3) 0.13571(11) 0.6658(4) 0.0282(8) Uani 1 1 d . . .
H37 H 0.3198 0.1549 0.6727 0.034 Uiso 1 1 calc R . .
C38 C 0.3451(2) 0.10352(10) 0.5624(4) 0.0270(8) Uani 1 1 d . . .
C39 C 0.4172(3) 0.07630(11) 0.5534(4) 0.0329(9) Uani 1 1 d . . .
H39 H 0.4040 0.0544 0.4822 0.039 Uiso 1 1 calc R . .
C40 C 0.5083(3) 0.08060(11) 0.6472(4) 0.0326(9) Uani 1 1 d . . .
H40 H 0.5565 0.0618 0.6391 0.039 Uiso 1 1 calc R . .
C41 C 0.2462(2) 0.09924(10) 0.4658(4) 0.0283(8) Uani 1 1 d . . .
C42 C 0.1705(3) 0.11365(11) 0.5188(4) 0.0336(9) Uani 1 1 d . . .
H42 H 0.1824 0.1253 0.6175 0.040 Uiso 1 1 calc R . .
C43 C 0.0780(3) 0.11139(12) 0.4307(5) 0.0357(9) Uani 1 1 d . . .
H43 H 0.0277 0.1216 0.4691 0.043 Uiso 1 1 calc R . .
C44 C 0.0588(2) 0.09406(12) 0.2855(4) 0.0322(9) Uani 1 1 d . A .
C45 C 0.1339(3) 0.07897(13) 0.2338(4) 0.0370(9) Uani 1 1 d . . .
H45 H 0.1218 0.0664 0.1366 0.044 Uiso 1 1 calc R . .
C46 C 0.2266(3) 0.08189(12) 0.3218(4) 0.0333(9) Uani 1 1 d . . .
H46 H 0.2769 0.0719 0.2830 0.040 Uiso 1 1 calc R . .
C47 C -0.0410(3) 0.09323(16) 0.1855(5) 0.0476(12) Uani 1 1 d . . .
C48 C 0.8959(3) 0.08481(11) 0.7344(4) 0.0339(9) Uani 1 1 d . . .
H48 H 0.8579 0.0941 0.7984 0.041 Uiso 1 1 calc R . .
C49 C 0.9253(4) 0.03311(15) 0.5597(7) 0.0689(15) Uani 1 1 d . . .
H49A H 0.8911 0.0352 0.4525 0.103 Uiso 1 1 calc R . .
H49B H 0.9377 0.0042 0.5869 0.103 Uiso 1 1 calc R . .
H49C H 0.9854 0.0479 0.5765 0.103 Uiso 1 1 calc R . .
C50 C 0.7838(4) 0.02943(16) 0.6604(7) 0.0725(17) Uani 1 1 d . . .
H50A H 0.8004 0.0024 0.7066 0.109 Uiso 1 1 calc R . .
H50B H 0.7431 0.0260 0.5576 0.109 Uiso 1 1 calc R . .
H50C H 0.7502 0.0453 0.7219 0.109 Uiso 1 1 calc R . .
N1 N 0.80762(19) 0.17624(8) 0.9961(3) 0.0247(6) Uani 1 1 d . . .
N2 N 0.88385(19) 0.21744(8) 0.8732(3) 0.0239(6) Uani 1 1 d . . .
N3 N 1.7308(2) 0.14939(8) 0.2981(3) 0.0244(6) Uani 1 1 d . . .
N4 N 1.6380(2) 0.17007(9) 0.4415(3) 0.0249(6) Uani 1 1 d . . .
N5 N 1.2781(2) 0.56487(8) 0.3408(3) 0.0276(7) Uani 1 1 d . . .
N6 N 1.3026(2) 0.49822(8) 0.3649(3) 0.0281(7) Uani 1 1 d . . .
N7 N 0.8688(2) 0.05088(9) 0.6531(4) 0.0384(8) Uani 1 1 d . . .
O1 O 0.62586(17) 0.13771(8) 0.9848(3) 0.0310(6) Uani 1 1 d . . .
O2 O 0.69468(17) 0.09861(8) 0.8456(3) 0.0363(6) Uani 1 1 d . . .
O3 O -0.09992(19) 0.11581(9) 0.2259(4) 0.0510(8) Uani 1 1 d . . .
O4 O -0.0580(6) 0.0839(8) 0.0660(9) 0.041(4) Uani 0.47(4) 1 d P A 1
O4' O -0.0608(4) 0.0602(8) 0.0765(8) 0.038(4) Uani 0.53(4) 1 d P A 2
O5 O 0.9671(2) 0.10507(8) 0.7322(3) 0.0453(7) Uani 1 1 d . . .
O1W O 0.9628(5) 0.9991(2) 0.0545(8) 0.163(3) 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 O1 175.41(12) 1_656 .
O3 Co1 N3 90.00(13) 1_656 1_456
O1 Co1 N3 86.72(10) . 1_456
O3 Co1 N1 90.51(11) 1_656 .
O1 Co1 N1 87.14(10) . .
N3 Co1 N1 103.53(11) 1_456 .
O3 Co1 N5 93.20(11) 1_656 2_746
O1 Co1 N5 90.03(10) . 2_746
N3 Co1 N5 90.34(11) 1_456 2_746
N1 Co1 N5 165.64(11) . 2_746
N1 C1 N2 111.4(3) . .
N1 C1 H1 124.3 . .
N2 C1 H1 124.3 . .
C3 C2 N2 105.9(3) . .
C3 C2 H2 127.1 . .
N2 C2 H2 127.1 . .
C2 C3 N1 110.2(3) . .
C2 C3 H3 124.9 . .
N1 C3 H3 124.9 . .
C5 C4 C9 120.0(3) . .
C5 C4 N2 120.0(3) . .
C9 C4 N2 119.9(3) . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 121.0(3) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C6 117.3(3) . .
C8 C7 C10 121.7(3) . .
C6 C7 C10 121.0(3) . .
C9 C8 C7 122.0(3) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C4 119.5(3) . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.2 . .
C11 C10 C15 117.6(3) . .
C11 C10 C7 121.3(3) . .
C15 C10 C7 121.1(3) . .
C12 C11 C10 121.8(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 119.2(3) . .
C11 C12 C16 123.3(3) . .
C13 C12 C16 117.5(3) . .
C14 C13 C12 120.9(3) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C15 C14 C13 119.1(3) . .
C15 C14 C25 121.7(3) . .
C13 C14 C25 119.3(3) . .
C14 C15 C10 121.5(3) . .
C14 C15 H15 119.3 . .
C10 C15 H15 119.3 . .
C17 C16 C21 117.9(3) . .
C17 C16 C12 122.3(3) . .
C21 C16 C12 119.7(3) . .
C18 C17 C16 120.9(3) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 119.8(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 120.5(3) . .
C20 C19 N4 119.2(3) . .
C18 C19 N4 120.2(3) . .
C21 C20 C19 119.0(3) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C16 121.8(3) . .
C20 C21 H21 119.1 . .
C16 C21 H21 119.1 . .
N3 C22 N4 110.6(3) . .
N3 C22 H22 124.7 . .
N4 C22 H22 124.7 . .
C24 C23 N4 106.2(3) . .
C24 C23 H23 126.9 . .
N4 C23 H23 126.9 . .
C23 C24 N3 110.1(3) . .
C23 C24 H24 125.0 . .
N3 C24 H24 125.0 . .
C30 C25 C26 118.0(3) . .
C30 C25 C14 121.4(3) . .
C26 C25 C14 120.6(3) . .
C27 C26 C25 121.6(3) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C28 118.9(3) . .
C26 C27 H27 120.6 . .
C28 C27 H27 120.6 . .
C29 C28 C27 121.3(3) . .
C29 C28 N6 119.8(3) . .
C27 C28 N6 118.9(3) . .
C28 C29 C30 119.0(3) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C29 C30 C25 121.2(3) . .
C29 C30 H30 119.4 . .
C25 C30 H30 119.4 . .
N5 C31 N6 110.4(3) . .
N5 C31 H31 124.8 . .
N6 C31 H31 124.8 . .
C33 C32 N6 105.6(3) . .
C33 C32 H32 127.2 . .
N6 C32 H32 127.2 . .
C32 C33 N5 110.1(3) . .
C32 C33 H33 125.0 . .
N5 C33 H33 125.0 . .
O2 C34 O1 122.0(3) . .
O2 C34 C35 120.7(3) . .
O1 C34 C35 117.3(3) . .
C36 C35 C40 118.9(3) . .
C36 C35 C34 118.4(3) . .
C40 C35 C34 122.6(3) . .
C35 C36 C37 120.7(3) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C36 C37 C38 121.1(3) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C39 117.9(3) . .
C37 C38 C41 119.6(3) . .
C39 C38 C41 122.5(3) . .
C40 C39 C38 121.2(3) . .
C40 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C35 C40 C39 120.1(3) . .
C35 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C46 C41 C42 118.0(3) . .
C46 C41 C38 122.1(3) . .
C42 C41 C38 119.9(3) . .
C43 C42 C41 121.6(4) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C42 C43 C44 120.1(4) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 118.4(3) . .
C45 C44 C47 120.9(4) . .
C43 C44 C47 120.6(4) . .
C44 C45 C46 121.2(4) . .
C44 C45 H45 119.4 . .
C46 C45 H45 119.4 . .
C41 C46 C45 120.7(4) . .
C41 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
O4 C47 O3 116.9(8) . .
O4 C47 O4' 32.3(7) . .
O3 C47 O4' 127.2(4) . .
O4 C47 C44 123.1(6) . .
O3 C47 C44 116.2(4) . .
O4' C47 C44 115.0(5) . .
O5 C48 N7 124.6(4) . .
O5 C48 H48 117.7 . .
N7 C48 H48 117.7 . .
N7 C49 H49A 109.5 . .
N7 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N7 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N7 C50 H50A 109.5 . .
N7 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N7 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C1 N1 C3 105.8(3) . .
C1 N1 Co1 128.0(2) . .
C3 N1 Co1 126.2(2) . .
C1 N2 C2 106.7(3) . .
C1 N2 C4 126.3(3) . .
C2 N2 C4 126.9(3) . .
C22 N3 C24 105.9(3) . .
C22 N3 Co1 123.8(2) . 1_654
C24 N3 Co1 128.9(2) . 1_654
C22 N4 C23 107.2(3) . .
C22 N4 C19 123.9(3) . .
C23 N4 C19 128.5(3) . .
C31 N5 C33 106.0(3) . .
C31 N5 Co1 124.0(2) . 2_756
C33 N5 Co1 128.1(2) . 2_756
C31 N6 C32 107.9(3) . .
C31 N6 C28 125.2(3) . .
C32 N6 C28 126.8(3) . .
C48 N7 C50 121.1(4) . .
C48 N7 C49 121.5(4) . .
C50 N7 C49 117.3(4) . .
C34 O1 Co1 98.3(2) . .
C47 O3 Co1 124.3(3) . 1_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.015(3) 1_656
Co1 O1 2.105(3) .
Co1 N3 2.123(3) 1_456
Co1 N1 2.127(3) .
Co1 N5 2.137(3) 2_746
C1 N1 1.322(4) .
C1 N2 1.364(4) .
C1 H1 0.9500 .
C2 C3 1.363(5) .
C2 N2 1.390(4) .
C2 H2 0.9500 .
C3 N1 1.380(4) .
C3 H3 0.9500 .
C4 C5 1.381(5) .
C4 C9 1.394(5) .
C4 N2 1.435(4) .
C5 C6 1.390(5) .
C5 H5 0.9500 .
C6 C7 1.404(5) .
C6 H6 0.9500 .
C7 C8 1.402(5) .
C7 C10 1.488(5) .
C8 C9 1.375(5) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.409(5) .
C10 C15 1.413(5) .
C11 C12 1.385(5) .
C11 H11 0.9500 .
C12 C13 1.403(5) .
C12 C16 1.490(5) .
C13 C14 1.396(5) .
C13 H13 0.9500 .
C14 C15 1.396(5) .
C14 C25 1.491(4) .
C15 H15 0.9500 .
C16 C17 1.393(5) .
C16 C21 1.404(5) .
C17 C18 1.386(5) .
C17 H17 0.9500 .
C18 C19 1.393(5) .
C18 H18 0.9500 .
C19 C20 1.386(5) .
C19 N4 1.438(4) .
C20 C21 1.382(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 N3 1.326(4) .
C22 N4 1.364(4) .
C22 H22 0.9500 .
C23 C24 1.352(5) .
C23 N4 1.379(4) .
C23 H23 0.9500 .
C24 N3 1.381(4) .
C24 H24 0.9500 .
C25 C30 1.398(5) .
C25 C26 1.399(5) .
C26 C27 1.387(5) .
C26 H26 0.9500 .
C27 C28 1.390(5) .
C27 H27 0.9500 .
C28 C29 1.382(5) .
C28 N6 1.443(4) .
C29 C30 1.395(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N5 1.325(4) .
C31 N6 1.359(4) .
C31 H31 0.9500 .
C32 C33 1.359(5) .
C32 N6 1.379(5) .
C32 H32 0.9500 .
C33 N5 1.383(5) .
C33 H33 0.9500 .
C34 O2 1.253(4) .
C34 O1 1.275(4) .
C34 C35 1.505(5) .
C35 C36 1.384(5) .
C35 C40 1.394(5) .
C36 C37 1.391(5) .
C36 H36 0.9500 .
C37 C38 1.392(5) .
C37 H37 0.9500 .
C38 C39 1.396(5) .
C38 C41 1.496(5) .
C39 C40 1.396(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C46 1.390(5) .
C41 C42 1.396(5) .
C42 C43 1.388(5) .
C42 H42 0.9500 .
C43 C44 1.400(6) .
C43 H43 0.9500 .
C44 C45 1.388(5) .
C44 C47 1.512(5) .
C45 C46 1.393(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 O4 1.097(9) .
C47 O3 1.257(6) .
C47 O4' 1.444(19) .
C48 O5 1.237(5) .
C48 N7 1.335(5) .
C48 H48 0.9500 .
C49 N7 1.447(6) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 N7 1.441(5) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N3 Co1 2.123(3) 1_654
N5 Co1 2.137(3) 2_756
O3 Co1 2.015(3) 1_454
O1W O1W 1.648(12) 3_775
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_4
N2 C2 C3 N1 1.1(4) . .
C9 C4 C5 C6 1.6(5) . .
N2 C4 C5 C6 -176.9(3) . .
C4 C5 C6 C7 0.1(5) . .
C5 C6 C7 C8 -1.4(5) . .
C5 C6 C7 C10 178.0(3) . .
C6 C7 C8 C9 1.1(5) . .
C10 C7 C8 C9 -178.3(3) . .
C7 C8 C9 C4 0.5(5) . .
C5 C4 C9 C8 -1.9(5) . .
N2 C4 C9 C8 176.6(3) . .
C8 C7 C10 C11 158.2(3) . .
C6 C7 C10 C11 -21.2(5) . .
C8 C7 C10 C15 -18.4(5) . .
C6 C7 C10 C15 162.2(3) . .
C15 C10 C11 C12 2.0(5) . .
C7 C10 C11 C12 -174.7(3) . .
C10 C11 C12 C13 -0.3(5) . .
C10 C11 C12 C16 178.2(3) . .
C11 C12 C13 C14 -1.2(5) . .
C16 C12 C13 C14 -179.8(3) . .
C12 C13 C14 C15 0.9(5) . .
C12 C13 C14 C25 -178.2(3) . .
C13 C14 C15 C10 0.9(5) . .
C25 C14 C15 C10 179.9(3) . .
C11 C10 C15 C14 -2.3(5) . .
C7 C10 C15 C14 174.4(3) . .
C11 C12 C16 C17 63.9(5) . .
C13 C12 C16 C17 -117.5(4) . .
C11 C12 C16 C21 -120.1(4) . .
C13 C12 C16 C21 58.4(4) . .
C21 C16 C17 C18 -2.5(5) . .
C12 C16 C17 C18 173.5(3) . .
C16 C17 C18 C19 -0.9(5) . .
C17 C18 C19 C20 4.1(5) . .
C17 C18 C19 N4 -172.5(3) . .
C18 C19 C20 C21 -3.6(5) . .
N4 C19 C20 C21 173.0(3) . .
C19 C20 C21 C16 0.0(6) . .
C17 C16 C21 C20 3.0(5) . .
C12 C16 C21 C20 -173.1(3) . .
N4 C23 C24 N3 0.8(4) . .
C15 C14 C25 C30 -36.9(5) . .
C13 C14 C25 C30 142.1(3) . .
C15 C14 C25 C26 145.0(3) . .
C13 C14 C25 C26 -36.0(5) . .
C30 C25 C26 C27 -0.7(5) . .
C14 C25 C26 C27 177.5(3) . .
C25 C26 C27 C28 0.3(5) . .
C26 C27 C28 C29 0.2(5) . .
C26 C27 C28 N6 -179.5(3) . .
C27 C28 C29 C30 -0.3(5) . .
N6 C28 C29 C30 179.5(3) . .
C28 C29 C30 C25 -0.2(5) . .
C26 C25 C30 C29 0.7(5) . .
C14 C25 C30 C29 -177.5(3) . .
N6 C32 C33 N5 0.3(5) . .
O2 C34 C35 C36 -164.2(3) . .
O1 C34 C35 C36 18.2(5) . .
O2 C34 C35 C40 19.4(5) . .
O1 C34 C35 C40 -158.2(3) . .
C40 C35 C36 C37 2.2(5) . .
C34 C35 C36 C37 -174.3(3) . .
C35 C36 C37 C38 -0.7(5) . .
C36 C37 C38 C39 -1.1(5) . .
C36 C37 C38 C41 179.0(3) . .
C37 C38 C39 C40 1.4(6) . .
C41 C38 C39 C40 -178.7(3) . .
C36 C35 C40 C39 -1.9(6) . .
C34 C35 C40 C39 174.4(3) . .
C38 C39 C40 C35 0.2(6) . .
C37 C38 C41 C46 150.2(4) . .
C39 C38 C41 C46 -29.7(5) . .
C37 C38 C41 C42 -28.5(5) . .
C39 C38 C41 C42 151.5(4) . .
C46 C41 C42 C43 -0.8(5) . .
C38 C41 C42 C43 178.0(3) . .
C41 C42 C43 C44 0.5(6) . .
C42 C43 C44 C45 0.8(6) . .
C42 C43 C44 C47 -177.1(4) . .
C43 C44 C45 C46 -1.8(6) . .
C47 C44 C45 C46 176.1(4) . .
C42 C41 C46 C45 -0.2(5) . .
C38 C41 C46 C45 -178.9(3) . .
C44 C45 C46 C41 1.5(6) . .
C45 C44 C47 O4 -6.4(18) . .
C43 C44 C47 O4 171.4(17) . .
C45 C44 C47 O3 -163.7(4) . .
C43 C44 C47 O3 14.1(6) . .
C45 C44 C47 O4' 29.6(10) . .
C43 C44 C47 O4' -152.6(9) . .
N2 C1 N1 C3 0.3(4) . .
N2 C1 N1 Co1 178.5(2) . .
C2 C3 N1 C1 -0.9(4) . .
C2 C3 N1 Co1 -179.1(2) . .
O3 Co1 N1 C1 46.5(3) 1_656 .
O1 Co1 N1 C1 -137.4(3) . .
N3 Co1 N1 C1 136.6(3) 1_456 .
N5 Co1 N1 C1 -58.6(5) 2_746 .
O3 Co1 N1 C3 -135.7(3) 1_656 .
O1 Co1 N1 C3 40.4(3) . .
N3 Co1 N1 C3 -45.6(3) 1_456 .
N5 Co1 N1 C3 119.2(4) 2_746 .
N1 C1 N2 C2 0.3(4) . .
N1 C1 N2 C4 178.7(3) . .
C3 C2 N2 C1 -0.9(4) . .
C3 C2 N2 C4 -179.2(3) . .
C5 C4 N2 C1 26.9(5) . .
C9 C4 N2 C1 -151.6(3) . .
C5 C4 N2 C2 -155.0(3) . .
C9 C4 N2 C2 26.4(5) . .
N4 C22 N3 C24 -0.4(4) . .
N4 C22 N3 Co1 166.7(2) . 1_654
C23 C24 N3 C22 -0.2(4) . .
C23 C24 N3 Co1 -166.4(3) . 1_654
N3 C22 N4 C23 0.9(4) . .
N3 C22 N4 C19 173.9(3) . .
C24 C23 N4 C22 -1.0(4) . .
C24 C23 N4 C19 -173.6(3) . .
C20 C19 N4 C22 -132.0(4) . .
C18 C19 N4 C22 44.6(5) . .
C20 C19 N4 C23 39.5(5) . .
C18 C19 N4 C23 -144.0(4) . .
N6 C31 N5 C33 -0.4(4) . .
N6 C31 N5 Co1 -165.6(2) . 2_756
C32 C33 N5 C31 0.0(4) . .
C32 C33 N5 Co1 164.5(3) . 2_756
N5 C31 N6 C32 0.6(4) . .
N5 C31 N6 C28 177.1(3) . .
C33 C32 N6 C31 -0.5(4) . .
C33 C32 N6 C28 -177.0(3) . .
C29 C28 N6 C31 45.0(5) . .
C27 C28 N6 C31 -135.2(4) . .
C29 C28 N6 C32 -139.1(4) . .
C27 C28 N6 C32 40.6(5) . .
O5 C48 N7 C50 -179.0(4) . .
O5 C48 N7 C49 3.9(6) . .
O2 C34 O1 Co1 -5.5(4) . .
C35 C34 O1 Co1 172.1(3) . .
O3 Co1 O1 C34 149.1(14) 1_656 .
N3 Co1 O1 C34 -166.4(2) 1_456 .
N1 Co1 O1 C34 89.8(2) . .
N5 Co1 O1 C34 -76.1(2) 2_746 .
O4 C47 O3 Co1 15.8(15) . 1_454
O4' C47 O3 Co1 -20.6(12) . 1_454
C44 C47 O3 Co1 174.5(2) . 1_454
