#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:26:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348309.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_4348309
loop_
_publ_author_name
'Feng, Juan'
'Li, Hongmiao'
'Yang, Qiuli'
'Wei, Shi-Chao'
'Zhang, Jianyong'
'Su, Cheng-Yong'
_publ_section_title
;
 A two-dimensional flexible porous coordination polymer based on Co(ii)
 and terpyridyl phosphine oxide
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              388
_journal_paper_doi               10.1039/C4QI00138A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C40 H29 Cl3 Co N5 O7 P'
_chemical_formula_weight         887.93
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8620(6)
_cell_length_b                   8.59300(10)
_cell_length_c                   19.0584(5)
_cell_measurement_reflns_used    2587
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.1260
_cell_measurement_theta_min      3.6930
_cell_volume                     3907.85(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6609
_diffrn_reflns_theta_full        62.36
_diffrn_reflns_theta_max         62.36
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    6.204
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1812
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN-CHCl3'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3480
_reflns_number_total             4484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00138a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4348309
_diffrn_reflns_av_unetli/neti    0.0871
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'
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 0.34376(5) -0.30267(11) 0.48375(7) 0.0266(3) Uani 1 1 d .
P1 P 0.59872(8) 1.4734(2) 0.13466(11) 0.0281(4) Uani 1 1 d .
N1 N 0.4030(2) -0.1198(6) 0.4823(4) 0.0296(14) Uani 1 1 d .
N2 N 0.5847(2) 0.1568(5) 0.4724(3) 0.0243(13) Uani 1 1 d .
N3 N 0.7797(2) -0.0264(6) 0.4822(4) 0.0311(14) Uani 1 1 d .
N4 N 0.2589(3) -0.0998(7) 0.5108(4) 0.0355(17) Uani 1 1 d .
N5 N 0.3779(3) -0.3889(9) 0.3563(4) 0.0428(18) Uani 1 1 d .
C1 C 0.3908(3) 0.0277(9) 0.4647(6) 0.046(2) Uani 1 1 d .
H1A H 0.3530 0.0537 0.4545 0.055 Uiso 1 1 calc R
C2 C 0.4314(3) 0.1442(8) 0.4606(5) 0.035(2) Uani 1 1 d .
H2B H 0.4208 0.2484 0.4505 0.042 Uiso 1 1 calc R
C3 C 0.4864(3) 0.1071(7) 0.4715(4) 0.0219(15) Uani 1 1 d .
C4 C 0.4992(3) -0.0462(7) 0.4907(4) 0.0297(16) Uani 1 1 d .
H4A H 0.5367 -0.0752 0.5015 0.036 Uiso 1 1 calc R
C5 C 0.4571(3) -0.1529(7) 0.4937(5) 0.0324(19) Uani 1 1 d .
H5A H 0.4666 -0.2575 0.5044 0.039 Uiso 1 1 calc R
C6 C 0.5344(3) 0.2184(7) 0.4612(4) 0.0223(16) Uani 1 1 d .
C7 C 0.5278(3) 0.3703(7) 0.4371(4) 0.0236(15) Uani 1 1 d .
H7A H 0.4914 0.4121 0.4305 0.028 Uiso 1 1 calc R
C8 C 0.5743(3) 0.4598(7) 0.4229(4) 0.0251(16) Uani 1 1 d .
C9 C 0.6264(3) 0.3934(8) 0.4313(4) 0.0250(16) Uani 1 1 d .
H9A H 0.6593 0.4496 0.4192 0.030 Uiso 1 1 calc R
C10 C 0.6302(3) 0.2419(8) 0.4580(4) 0.0242(16) Uani 1 1 d .
C11 C 0.6844(3) 0.1612(7) 0.4686(4) 0.0260(17) Uani 1 1 d .
C12 C 0.7305(3) 0.1819(8) 0.4269(5) 0.0320(18) Uani 1 1 d .
H12A H 0.7304 0.2620 0.3925 0.038 Uiso 1 1 calc R
C13 C 0.7765(3) 0.0895(8) 0.4339(5) 0.037(2) Uani 1 1 d .
H13A H 0.8077 0.1069 0.4039 0.044 Uiso 1 1 calc R
C14 C 0.7362(3) -0.0400(8) 0.5251(5) 0.0298(17) Uani 1 1 d .
H14A H 0.7384 -0.1140 0.5621 0.036 Uiso 1 1 calc R
C15 C 0.6883(3) 0.0463(8) 0.5193(4) 0.0303(17) Uani 1 1 d .
H15A H 0.6577 0.0275 0.5501 0.036 Uiso 1 1 calc R
C16 C 0.5715(3) 0.6217(7) 0.3934(4) 0.0243(16) Uani 1 1 d .
C17 C 0.5251(3) 0.6715(7) 0.3565(4) 0.0250(17) Uani 1 1 d .
H17A H 0.4927 0.6074 0.3538 0.030 Uiso 1 1 calc R
C18 C 0.5257(3) 0.8179(7) 0.3227(4) 0.0265(17) Uani 1 1 d .
H18A H 0.4936 0.8523 0.2978 0.032 Uiso 1 1 calc R
C19 C 0.5721(3) 0.9100(7) 0.3256(4) 0.0250(17) Uani 1 1 d .
C20 C 0.6174(3) 0.8635(8) 0.3647(5) 0.0316(18) Uani 1 1 d .
H20A H 0.6497 0.9280 0.3670 0.038 Uiso 1 1 calc R
C21 C 0.6165(3) 0.7224(7) 0.4010(4) 0.0258(17) Uani 1 1 d .
H21A H 0.6468 0.6953 0.4310 0.031 Uiso 1 1 calc R
C22 C 0.5765(3) 1.0545(8) 0.2817(4) 0.0297(18) Uani 1 1 d .
C23 C 0.5355(3) 1.1653(7) 0.2798(4) 0.0274(17) Uani 1 1 d .
H23A H 0.5029 1.1527 0.3079 0.033 Uiso 1 1 calc R
C24 C 0.5407(3) 1.2974(8) 0.2372(4) 0.0307(17) Uani 1 1 d .
H24A H 0.5125 1.3753 0.2377 0.037 Uiso 1 1 calc R
C25 C 0.5883(3) 1.3143(8) 0.1931(4) 0.0316(18) Uani 1 1 d .
C26 C 0.6279(3) 1.1965(8) 0.1955(5) 0.0330(18) Uani 1 1 d .
H26A H 0.6595 1.2033 0.1653 0.040 Uiso 1 1 calc R
C27 C 0.6238(3) 1.0709(8) 0.2393(5) 0.0343(19) Uani 1 1 d .
H27A H 0.6529 0.9954 0.2408 0.041 Uiso 1 1 calc R
C28 C 0.5348(3) 1.5870(9) 0.1329(4) 0.0350(18) Uani 1 1 d .
C29 C 0.4847(4) 1.5162(10) 0.1164(5) 0.042(2) Uani 1 1 d .
H29A H 0.4846 1.4099 0.1026 0.050 Uiso 1 1 calc R
C30 C 0.4349(4) 1.5961(11) 0.1193(5) 0.052(3) Uani 1 1 d .
H30A H 0.4005 1.5447 0.1095 0.063 Uiso 1 1 calc R
C31 C 0.4355(5) 1.7543(12) 0.1369(5) 0.056(3) Uani 1 1 d .
H31A H 0.4014 1.8112 0.1387 0.067 Uiso 1 1 calc R
C32 C 0.4851(4) 1.8270(11) 0.1514(5) 0.054(3) Uani 1 1 d .
H32A H 0.4852 1.9348 0.1624 0.065 Uiso 1 1 calc R
C33 C 0.5347(4) 1.7469(9) 0.1501(5) 0.045(2) Uani 1 1 d .
H33A H 0.5688 1.7986 0.1608 0.054 Uiso 1 1 calc R
C34 C 0.6554(4) 1.5896(8) 0.1705(4) 0.0326(18) Uani 1 1 d .
C35 C 0.6814(4) 1.6956(8) 0.1280(5) 0.041(2) Uani 1 1 d .
H35A H 0.6680 1.7134 0.0818 0.049 Uiso 1 1 calc R
C36 C 0.7282(4) 1.7781(9) 0.1531(5) 0.050(3) Uani 1 1 d .
H36A H 0.7479 1.8480 0.1234 0.060 Uiso 1 1 calc R
C37 C 0.7454(4) 1.7552(10) 0.2231(6) 0.052(3) Uani 1 1 d .
H37A H 0.7762 1.8128 0.2412 0.063 Uiso 1 1 calc R
C38 C 0.7184(4) 1.6515(11) 0.2649(6) 0.054(3) Uani 1 1 d .
H38A H 0.7313 1.6348 0.3114 0.065 Uiso 1 1 calc R
C39 C 0.6719(4) 1.5689(9) 0.2403(5) 0.040(2) Uani 1 1 d .
H39A H 0.6520 1.5001 0.2703 0.049 Uiso 1 1 calc R
O1 O 0.6136(2) 1.4194(6) 0.0633(3) 0.0334(13) Uani 1 1 d .
O2 O 0.3948(2) -0.4451(7) 0.4126(3) 0.0372(13) Uani 1 1 d .
O3 O 0.3425(3) -0.2749(9) 0.3636(5) 0.074(2) Uani 1 1 d .
O4 O 0.3944(3) -0.4322(11) 0.2992(4) 0.086(3) Uani 1 1 d .
O5 O 0.2951(2) -0.1550(6) 0.5525(4) 0.0416(15) Uani 1 1 d .
O6 O 0.2185(3) -0.0287(8) 0.5360(5) 0.075(2) Uani 1 1 d .
O7 O 0.2629(3) -0.1215(9) 0.4480(4) 0.070(2) Uani 1 1 d .
C1S C 0.1443(5) 0.7438(14) 0.7279(8) 0.076(3) Uani 1 1 d .
H1SA H 0.1235 0.8330 0.7493 0.091 Uiso 1 1 calc R
Cl1 Cl 0.21290(19) 0.7976(5) 0.7155(3) 0.1312(19) Uani 1 1 d .
Cl2 Cl 0.1407(2) 0.5826(7) 0.7854(3) 0.158(2) Uani 1 1 d .
Cl3 Cl 0.11167(16) 0.6915(3) 0.6502(2) 0.0951(11) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1 Co1 N1 92.3(2) 2_665 .
O1 Co1 N3 91.6(2) 2_665 3_445
N1 Co1 N3 175.6(2) . 3_445
O1 Co1 O5 95.9(2) 2_665 .
N1 Co1 O5 86.0(2) . .
N3 Co1 O5 91.6(2) 3_445 .
O1 Co1 O2 84.9(2) 2_665 .
N1 Co1 O2 92.0(2) . .
N3 Co1 O2 90.3(2) 3_445 .
O5 Co1 O2 177.9(2) . .
O1 Co1 O3 141.3(3) 2_665 .
N1 Co1 O3 85.3(3) . .
N3 Co1 O3 92.8(3) 3_445 .
O5 Co1 O3 122.4(3) . .
O2 Co1 O3 56.7(2) . .
O1 P1 C25 111.5(3) . .
O1 P1 C28 110.8(4) . .
C25 P1 C28 107.9(4) . .
O1 P1 C34 109.8(3) . .
C25 P1 C34 106.9(4) . .
C28 P1 C34 109.8(4) . .
C5 N1 C1 116.7(6) . .
C5 N1 Co1 119.0(4) . .
C1 N1 Co1 124.0(5) . .
C6 N2 C10 118.8(5) . .
C14 N3 C13 116.0(6) . .
C14 N3 Co1 119.6(5) . 3_545
C13 N3 Co1 124.0(5) . 3_545
O7 N4 O6 121.4(9) . .
O7 N4 O5 120.5(9) . .
O6 N4 O5 118.1(8) . .
O4 N5 O2 123.3(9) . .
O4 N5 O3 122.4(10) . .
O2 N5 O3 114.2(8) . .
N1 C1 C2 122.7(7) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 119.4(7) . .
C3 C2 H2B 120.3 . .
C1 C2 H2B 120.3 . .
C2 C3 C4 117.9(6) . .
C2 C3 C6 124.2(6) . .
C4 C3 C6 117.8(6) . .
C5 C4 C3 118.9(6) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
N1 C5 C4 124.2(6) . .
N1 C5 H5A 117.9 . .
C4 C5 H5A 117.9 . .
N2 C6 C7 121.9(6) . .
N2 C6 C3 114.3(5) . .
C7 C6 C3 123.7(6) . .
C8 C7 C6 119.9(6) . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C7 C8 C9 118.2(6) . .
C7 C8 C16 123.7(6) . .
C9 C8 C16 117.9(6) . .
C8 C9 C10 119.0(6) . .
C8 C9 H9A 120.5 . .
C10 C9 H9A 120.5 . .
N2 C10 C9 122.0(6) . .
N2 C10 C11 115.1(6) . .
C9 C10 C11 122.8(6) . .
C12 C11 C15 116.3(6) . .
C12 C11 C10 124.2(7) . .
C15 C11 C10 119.2(6) . .
C13 C12 C11 121.0(7) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
N3 C13 C12 122.7(8) . .
N3 C13 H13A 118.7 . .
C12 C13 H13A 118.7 . .
N3 C14 C15 123.8(7) . .
N3 C14 H14A 118.1 . .
C15 C14 H14A 118.1 . .
C14 C15 C11 120.0(7) . .
C14 C15 H15A 120.0 . .
C11 C15 H15A 120.0 . .
C17 C16 C21 118.8(6) . .
C17 C16 C8 120.9(6) . .
C21 C16 C8 120.2(6) . .
C16 C17 C18 119.9(7) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 120.6(7) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
C18 C19 C20 119.5(6) . .
C18 C19 C22 121.1(7) . .
C20 C19 C22 119.2(6) . .
C19 C20 C21 120.7(6) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
C16 C21 C20 120.1(7) . .
C16 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C23 C22 C27 119.6(7) . .
C23 C22 C19 122.7(7) . .
C27 C22 C19 117.6(6) . .
C22 C23 C24 121.1(7) . .
C22 C23 H23A 119.5 . .
C24 C23 H23A 119.5 . .
C23 C24 C25 119.8(7) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C26 C25 C24 116.8(7) . .
C26 C25 P1 119.1(6) . .
C24 C25 P1 124.1(6) . .
C27 C26 C25 123.2(8) . .
C27 C26 H26A 118.4 . .
C25 C26 H26A 118.4 . .
C26 C27 C22 119.4(7) . .
C26 C27 H27A 120.3 . .
C22 C27 H27A 120.3 . .
C29 C28 C33 118.7(8) . .
C29 C28 P1 119.8(6) . .
C33 C28 P1 121.5(6) . .
C30 C29 C28 121.4(8) . .
C30 C29 H29A 119.3 . .
C28 C29 H29A 119.3 . .
C29 C30 C31 119.0(9) . .
C29 C30 H30A 120.5 . .
C31 C30 H30A 120.5 . .
C32 C31 C30 120.1(9) . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C33 C32 C31 121.0(9) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C28 119.7(9) . .
C32 C33 H33A 120.2 . .
C28 C33 H33A 120.2 . .
C35 C34 C39 121.3(8) . .
C35 C34 P1 118.8(7) . .
C39 C34 P1 119.9(6) . .
C34 C35 C36 119.7(9) . .
C34 C35 H35A 120.1 . .
C36 C35 H35A 120.1 . .
C35 C36 C37 118.8(8) . .
C35 C36 H36A 120.6 . .
C37 C36 H36A 120.6 . .
C38 C37 C36 120.5(8) . .
C38 C37 H37A 119.7 . .
C36 C37 H37A 119.7 . .
C37 C38 C39 120.9(10) . .
C37 C38 H38A 119.5 . .
C39 C38 H38A 119.5 . .
C38 C39 C34 118.6(8) . .
C38 C39 H39A 120.7 . .
C34 C39 H39A 120.7 . .
P1 O1 Co1 159.6(4) . 2_664
N5 O2 Co1 97.9(5) . .
N5 O3 Co1 91.1(6) . .
N4 O5 Co1 101.9(5) . .
Cl1 C1S Cl3 112.3(8) . .
Cl1 C1S Cl2 110.0(8) . .
Cl3 C1S Cl2 107.7(7) . .
Cl1 C1S H1SA 108.9 . .
Cl3 C1S H1SA 108.9 . .
Cl2 C1S H1SA 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.083(6) 2_665
Co1 N1 2.114(5) .
Co1 N3 2.120(5) 3_445
Co1 O5 2.162(6) .
Co1 O2 2.196(6) .
Co1 O3 2.302(9) .
P1 O1 1.480(6) .
P1 C25 1.781(8) .
P1 C28 1.811(8) .
P1 C34 1.814(8) .
N1 C5 1.338(9) .
N1 C1 1.343(10) .
N2 C6 1.330(9) .
N2 C10 1.338(9) .
N3 C14 1.329(10) .
N3 C13 1.357(11) .
N3 Co1 2.120(5) 3_545
N4 O7 1.215(10) .
N4 O6 1.238(10) .
N4 O5 1.268(9) .
N5 O4 1.215(10) .
N5 O2 1.242(10) .
N5 O3 1.301(10) .
C1 C2 1.395(10) .
C1 H1A 0.9500 .
C2 C3 1.368(10) .
C2 H2B 0.9500 .
C3 C4 1.400(9) .
C3 C6 1.504(9) .
C4 C5 1.363(10) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.391(9) .
C7 C8 1.376(10) .
C7 H7A 0.9500 .
C8 C9 1.378(10) .
C8 C16 1.502(9) .
C9 C10 1.401(10) .
C9 H9A 0.9500 .
C10 C11 1.480(10) .
C11 C12 1.369(11) .
C11 C15 1.386(11) .
C12 C13 1.362(10) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.366(10) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.380(10) .
C16 C21 1.387(10) .
C17 C18 1.413(10) .
C17 H17A 0.9500 .
C18 C19 1.361(10) .
C18 H18A 0.9500 .
C19 C20 1.372(11) .
C19 C22 1.501(10) .
C20 C21 1.397(10) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.366(10) .
C22 C27 1.394(11) .
C23 C24 1.401(10) .
C23 H23A 0.9500 .
C24 C25 1.419(11) .
C24 H24A 0.9500 .
C25 C26 1.387(10) .
C26 C27 1.367(11) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 C29 1.377(12) .
C28 C33 1.413(11) .
C29 C30 1.375(12) .
C29 H29A 0.9500 .
C30 C31 1.400(14) .
C30 H30A 0.9500 .
C31 C32 1.368(15) .
C31 H31A 0.9500 .
C32 C33 1.368(13) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.369(11) .
C34 C39 1.399(12) .
C35 C36 1.406(13) .
C35 H35A 0.9500 .
C36 C37 1.410(15) .
C36 H36A 0.9500 .
C37 C38 1.357(15) .
C37 H37A 0.9500 .
C38 C39 1.398(13) .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
O1 Co1 2.083(6) 2_664
C1S Cl1 1.718(12) .
C1S Cl3 1.732(15) .
C1S Cl2 1.768(14) .
C1S H1SA 1.0000 .
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
O1 Co1 N1 C5 35.7(7) 2_665 .
O5 Co1 N1 C5 131.5(7) . .
O2 Co1 N1 C5 -49.2(7) . .
O3 Co1 N1 C5 -105.6(7) . .
O1 Co1 N1 C1 -150.3(8) 2_665 .
O5 Co1 N1 C1 -54.6(8) . .
O2 Co1 N1 C1 124.7(8) . .
O3 Co1 N1 C1 68.4(8) . .
C5 N1 C1 C2 -2.4(14) . .
Co1 N1 C1 C2 -176.5(7) . .
N1 C1 C2 C3 3.4(15) . .
C1 C2 C3 C4 -4.0(13) . .
C1 C2 C3 C6 173.3(8) . .
C2 C3 C4 C5 3.8(12) . .
C6 C3 C4 C5 -173.6(7) . .
C1 N1 C5 C4 2.4(13) . .
Co1 N1 C5 C4 176.8(7) . .
C3 C4 C5 N1 -3.1(14) . .
C10 N2 C6 C7 -2.2(10) . .
C10 N2 C6 C3 173.6(6) . .
C2 C3 C6 N2 -177.9(7) . .
C4 C3 C6 N2 -0.6(10) . .
C2 C3 C6 C7 -2.2(11) . .
C4 C3 C6 C7 175.1(7) . .
N2 C6 C7 C8 1.4(11) . .
C3 C6 C7 C8 -174.0(7) . .
C6 C7 C8 C9 1.8(11) . .
C6 C7 C8 C16 176.8(7) . .
C7 C8 C9 C10 -3.9(11) . .
C16 C8 C9 C10 -179.3(7) . .
C6 N2 C10 C9 -0.1(11) . .
C6 N2 C10 C11 -176.9(7) . .
C8 C9 C10 N2 3.2(12) . .
C8 C9 C10 C11 179.8(7) . .
N2 C10 C11 C12 143.8(7) . .
C9 C10 C11 C12 -33.0(12) . .
N2 C10 C11 C15 -29.9(10) . .
C9 C10 C11 C15 153.4(8) . .
C15 C11 C12 C13 2.4(12) . .
C10 C11 C12 C13 -171.4(8) . .
C14 N3 C13 C12 -3.4(12) . .
Co1 N3 C13 C12 168.9(7) 3_545 .
C11 C12 C13 N3 -0.4(14) . .
C13 N3 C14 C15 5.3(11) . .
Co1 N3 C14 C15 -167.4(6) 3_545 .
N3 C14 C15 C11 -3.4(12) . .
C12 C11 C15 C14 -0.7(11) . .
C10 C11 C15 C14 173.5(7) . .
C7 C8 C16 C17 -22.7(11) . .
C9 C8 C16 C17 152.4(8) . .
C7 C8 C16 C21 159.4(8) . .
C9 C8 C16 C21 -25.6(11) . .
C21 C16 C17 C18 4.8(11) . .
C8 C16 C17 C18 -173.1(7) . .
C16 C17 C18 C19 0.7(11) . .
C17 C18 C19 C20 -3.4(12) . .
C17 C18 C19 C22 171.1(7) . .
C18 C19 C20 C21 0.4(12) . .
C22 C19 C20 C21 -174.1(7) . .
C17 C16 C21 C20 -7.8(12) . .
C8 C16 C21 C20 170.2(7) . .
C19 C20 C21 C16 5.2(12) . .
C18 C19 C22 C23 50.7(11) . .
C20 C19 C22 C23 -134.9(9) . .
C18 C19 C22 C27 -126.7(9) . .
C20 C19 C22 C27 47.8(10) . .
C27 C22 C23 C24 -1.5(12) . .
C19 C22 C23 C24 -178.9(7) . .
C22 C23 C24 C25 2.4(12) . .
C23 C24 C25 C26 -0.6(11) . .
C23 C24 C25 P1 178.0(6) . .
O1 P1 C25 C26 48.3(7) . .
C28 P1 C25 C26 170.2(6) . .
C34 P1 C25 C26 -71.8(7) . .
O1 P1 C25 C24 -130.3(7) . .
C28 P1 C25 C24 -8.4(8) . .
C34 P1 C25 C24 109.6(7) . .
C24 C25 C26 C27 -2.1(12) . .
P1 C25 C26 C27 179.2(7) . .
C25 C26 C27 C22 3.0(13) . .
C23 C22 C27 C26 -1.1(12) . .
C19 C22 C27 C26 176.4(7) . .
O1 P1 C28 C29 67.1(8) . .
C25 P1 C28 C29 -55.3(8) . .
C34 P1 C28 C29 -171.5(7) . .
O1 P1 C28 C33 -114.8(7) . .
C25 P1 C28 C33 122.9(7) . .
C34 P1 C28 C33 6.7(8) . .
C33 C28 C29 C30 -2.8(13) . .
P1 C28 C29 C30 175.4(7) . .
C28 C29 C30 C31 2.5(14) . .
C29 C30 C31 C32 -0.5(14) . .
C30 C31 C32 C33 -1.1(15) . .
C31 C32 C33 C28 0.7(14) . .
C29 C28 C33 C32 1.2(13) . .
P1 C28 C33 C32 -177.0(7) . .
O1 P1 C34 C35 42.5(7) . .
C25 P1 C34 C35 163.7(6) . .
C28 P1 C34 C35 -79.5(7) . .
O1 P1 C34 C39 -137.0(7) . .
C25 P1 C34 C39 -15.8(8) . .
C28 P1 C34 C39 101.0(7) . .
C39 C34 C35 C36 4.4(13) . .
P1 C34 C35 C36 -175.1(6) . .
C34 C35 C36 C37 -3.3(13) . .
C35 C36 C37 C38 2.2(15) . .
C36 C37 C38 C39 -2.1(15) . .
C37 C38 C39 C34 3.1(14) . .
C35 C34 C39 C38 -4.2(13) . .
P1 C34 C39 C38 175.2(7) . .
C25 P1 O1 Co1 -54.1(10) . 2_664
C28 P1 O1 Co1 -174.3(9) . 2_664
C34 P1 O1 Co1 64.3(10) . 2_664
O4 N5 O2 Co1 -179.6(7) . .
O3 N5 O2 Co1 3.0(7) . .
O1 Co1 O2 N5 -177.1(5) 2_665 .
N1 Co1 O2 N5 -84.9(5) . .
N3 Co1 O2 N5 91.3(5) 3_445 .
O3 Co1 O2 N5 -1.8(4) . .
O4 N5 O3 Co1 179.7(7) . .
O2 N5 O3 Co1 -2.8(7) . .
O1 Co1 O3 N5 9.3(7) 2_665 .
N1 Co1 O3 N5 97.3(5) . .
N3 Co1 O3 N5 -86.8(5) 3_445 .
O5 Co1 O3 N5 179.5(4) . .
O2 Co1 O3 N5 1.7(4) . .
O7 N4 O5 Co1 -8.8(9) . .
O6 N4 O5 Co1 168.6(6) . .
O1 Co1 O5 N4 -167.1(4) 2_665 .
N1 Co1 O5 N4 100.9(4) . .
N3 Co1 O5 N4 -75.3(5) 3_445 .
O3 Co1 O5 N4 19.0(5) . .
