#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:37:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179589 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505484.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_4505484
loop_
_publ_author_name
'Zang, Shuang-Quan'
'Dong, Ming-Ming'
'Fan, Ya-Juan'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Four Cobaltic Coordination Polymers Based on 5-Iodo-Isophthalic Acid:
 Halogen-Related Interaction and Solvent Effect
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1239
_journal_paper_doi               10.1021/cg201257j
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C36 H34 Co2 I2 N8 O8, 3(C2 H6 O2)'
_chemical_formula_sum            'C42 H52 Co2 I2 N8 O14'
_chemical_formula_weight         1264.58
_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                 108.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.131(4)
_cell_length_b                   19.269(10)
_cell_length_c                   18.433(6)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3509
_cell_measurement_theta_min      2.9830
_cell_volume                     5085(4)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2009)'
_computing_data_reduction        'SAINT(Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2009)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.7220
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0538
_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)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                5737
_reflns_number_total             8934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201257j_si_002.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        5085(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4505484
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
Co1 Co 1.06206(5) 0.69522(4) 0.69340(4) 0.03114(19) Uani 1 1 d .
Co2 Co 0.46861(5) 1.19991(4) 0.80667(4) 0.0328(2) Uani 1 1 d .
O1 O 0.3085(3) 1.3620(2) 0.3375(2) 0.0554(12) Uani 1 1 d .
O2 O 0.4283(3) 1.2942(2) 0.39704(19) 0.0421(10) Uani 1 1 d .
O3 O 0.4884(3) 1.2247(2) 0.66801(19) 0.0484(11) Uani 1 1 d .
O4 O 0.3786(3) 1.2458(2) 0.71871(18) 0.0478(11) Uani 1 1 d .
O5 O 1.0965(3) 0.70732(19) 0.60025(18) 0.0371(9) Uani 1 1 d .
O6 O 1.2045(3) 0.6286(2) 0.6539(2) 0.0501(11) Uani 1 1 d .
O7 O 1.0474(3) 0.7849(2) 0.33131(19) 0.0462(10) Uani 1 1 d .
O8 O 1.1552(2) 0.7577(2) 0.28049(18) 0.0437(10) Uani 1 1 d .
O9 O 0.8582(5) 0.4431(4) 0.0308(3) 0.116(2) Uani 1 1 d .
H9 H 0.8894 0.4083 0.0306 0.174 Uiso 1 1 calc R
O10 O 0.6960(4) 0.4511(3) 0.0797(3) 0.0903(17) Uani 1 1 d .
H10A H 0.6527 0.4308 0.0881 0.135 Uiso 1 1 calc R
O11 O 0.0184(4) 0.3507(4) 0.0628(3) 0.103(2) Uani 1 1 d .
H11 H 0.0107 0.3340 0.1012 0.155 Uiso 1 1 calc R
O12 O 0.1800(4) 0.3286(4) 0.1922(3) 0.113(2) Uani 1 1 d .
H12 H 0.2293 0.3358 0.2268 0.169 Uiso 1 1 calc R
O13 O 0.3133(5) 0.0498(5) 0.5329(6) 0.202(5) Uani 1 1 d .
H13C H 0.3125 0.0308 0.4911 0.304 Uiso 1 1 d R
O14 O 0.5437(5) 0.1205(5) 0.5875(4) 0.132(3) Uani 1 1 d .
H14A H 0.5389 0.1533 0.6143 0.199 Uiso 1 1 calc R
N1 N 0.9486(3) 0.7585(2) 0.6592(2) 0.0398(12) Uani 1 1 d .
N2 N 0.8164(3) 0.8099(3) 0.6489(3) 0.0477(13) Uani 1 1 d .
N3 N 0.5976(3) 1.0156(3) 0.7869(3) 0.0436(12) Uani 1 1 d .
N4 N 0.5064(3) 1.1012(2) 0.7951(2) 0.0350(11) Uani 1 1 d .
N5 N 1.0143(3) 0.5978(2) 0.6974(2) 0.0334(11) Uani 1 1 d .
N6 N 0.9148(3) 0.5181(3) 0.7041(3) 0.0445(12) Uani 1 1 d .
N7 N 0.7058(4) 0.3256(3) 0.8636(3) 0.0556(14) Uani 1 1 d .
N8 N 0.5801(3) 0.2630(2) 0.8476(2) 0.0417(12) Uani 1 1 d .
I1 I 0.09589(3) 1.40411(3) 0.52948(3) 0.0808(2) Uani 1 1 d .
I2 I 1.41095(3) 0.57419(3) 0.46070(2) 0.06488(18) Uani 1 1 d .
C1 C 0.2194(4) 1.3556(3) 0.5291(3) 0.0411(15) Uani 1 1 d .
C2 C 0.2477(4) 1.3595(3) 0.4657(3) 0.0422(15) Uani 1 1 d .
H2 H 0.2120 1.3841 0.4228 0.051 Uiso 1 1 calc R
C3 C 0.3286(4) 1.3273(3) 0.4650(3) 0.0317(13) Uani 1 1 d .
C4 C 0.3823(4) 1.2928(3) 0.5301(3) 0.0341(13) Uani 1 1 d .
H4 H 0.4384 1.2727 0.5308 0.041 Uiso 1 1 calc R
C5 C 0.3542(4) 1.2878(3) 0.5935(3) 0.0333(13) Uani 1 1 d .
C6 C 0.2721(4) 1.3192(3) 0.5925(3) 0.0405(15) Uani 1 1 d .
H6 H 0.2521 1.3158 0.6350 0.049 Uiso 1 1 calc R
C7 C 0.3565(4) 1.3292(3) 0.3936(3) 0.0381(14) Uani 1 1 d .
C8 C 0.4126(4) 1.2497(3) 0.6638(3) 0.0374(14) Uani 1 1 d .
C9 C 1.2964(4) 0.6338(3) 0.4640(3) 0.0366(14) Uani 1 1 d .
C10 C 1.2513(4) 0.6759(3) 0.4031(3) 0.0341(13) Uani 1 1 d .
H10 H 1.2730 0.6794 0.3614 0.041 Uiso 1 1 calc R
C11 C 1.1730(4) 0.7135(3) 0.4040(3) 0.0312(13) Uani 1 1 d .
C12 C 1.1446(4) 0.7103(3) 0.4674(3) 0.0348(14) Uani 1 1 d .
H12A H 1.0929 0.7359 0.4686 0.042 Uiso 1 1 calc R
C13 C 1.1919(3) 0.6695(3) 0.5298(3) 0.0286(12) Uani 1 1 d .
C14 C 1.2676(4) 0.6301(3) 0.5277(3) 0.0340(13) Uani 1 1 d .
H14 H 1.2987 0.6016 0.5687 0.041 Uiso 1 1 calc R
C15 C 1.1199(4) 0.7557(3) 0.3346(3) 0.0364(13) Uani 1 1 d .
C16 C 1.1636(4) 0.6673(3) 0.6008(3) 0.0359(14) Uani 1 1 d .
C17 C 0.9189(4) 0.7941(3) 0.5918(3) 0.0541(18) Uani 1 1 d .
H17 H 0.9502 0.7956 0.5559 0.065 Uiso 1 1 calc R
C18 C 0.8386(5) 0.8266(4) 0.5846(3) 0.0586(19) Uani 1 1 d .
H18 H 0.8046 0.8547 0.5442 0.070 Uiso 1 1 calc R
C19 C 0.8846(4) 0.7696(3) 0.6921(3) 0.0452(16) Uani 1 1 d .
H19 H 0.8868 0.7516 0.7395 0.054 Uiso 1 1 calc R
C20 C 0.7336(4) 0.8333(3) 0.6661(4) 0.0550(17) Uani 1 1 d .
H20A H 0.7125 0.7965 0.6925 0.066 Uiso 1 1 calc R
H20B H 0.6840 0.8427 0.6185 0.066 Uiso 1 1 calc R
C21 C 0.7515(4) 0.8971(3) 0.7147(4) 0.0539(17) Uani 1 1 d .
H21A H 0.7791 0.9324 0.6913 0.065 Uiso 1 1 calc R
H21B H 0.7955 0.8864 0.7648 0.065 Uiso 1 1 calc R
C22 C 0.6612(4) 0.9246(3) 0.7237(3) 0.0472(16) Uani 1 1 d .
H22A H 0.6213 0.9428 0.6750 0.057 Uiso 1 1 calc R
H22B H 0.6281 0.8872 0.7390 0.057 Uiso 1 1 calc R
C23 C 0.6824(4) 0.9803(3) 0.7822(4) 0.0597(18) Uani 1 1 d .
H23A H 0.7159 0.9605 0.8319 0.072 Uiso 1 1 calc R
H23B H 0.7228 1.0143 0.7702 0.072 Uiso 1 1 calc R
C24 C 0.5239(5) 0.9864(3) 0.8026(4) 0.066(2) Uani 1 1 d .
H24 H 0.5137 0.9395 0.8088 0.079 Uiso 1 1 calc R
C25 C 0.4686(4) 1.0402(3) 0.8071(4) 0.0537(17) Uani 1 1 d .
H25 H 0.4124 1.0360 0.8171 0.064 Uiso 1 1 calc R
C26 C 0.5849(4) 1.0840(3) 0.7832(3) 0.0374(14) Uani 1 1 d .
H26 H 0.6261 1.1156 0.7735 0.045 Uiso 1 1 calc R
C27 C 0.9373(4) 0.5847(3) 0.7137(3) 0.0389(14) Uani 1 1 d .
H27 H 0.9031 0.6179 0.7299 0.047 Uiso 1 1 calc R
C28 C 1.0416(4) 0.5350(3) 0.6768(3) 0.0463(15) Uani 1 1 d .
H28 H 1.0946 0.5275 0.6627 0.056 Uiso 1 1 calc R
C29 C 0.9794(5) 0.4859(3) 0.6802(4) 0.0588(18) Uani 1 1 d .
H29 H 0.9808 0.4390 0.6684 0.071 Uiso 1 1 calc R
C30 C 0.8310(4) 0.4871(4) 0.7157(4) 0.0623(19) Uani 1 1 d .
H30A H 0.7927 0.5238 0.7260 0.075 Uiso 1 1 calc R
H30B H 0.7944 0.4638 0.6690 0.075 Uiso 1 1 calc R
C31 C 0.8551(4) 0.4370(3) 0.7798(4) 0.0559(18) Uani 1 1 d .
H31A H 0.8974 0.4587 0.8252 0.067 Uiso 1 1 calc R
H31B H 0.8868 0.3975 0.7669 0.067 Uiso 1 1 calc R
C32 C 0.7672(4) 0.4119(3) 0.7967(4) 0.0565(18) Uani 1 1 d .
H32A H 0.7418 0.4497 0.8185 0.068 Uiso 1 1 calc R
H32B H 0.7202 0.3979 0.7493 0.068 Uiso 1 1 calc R
C33 C 0.7894(5) 0.3530(4) 0.8506(4) 0.0615(19) Uani 1 1 d .
H33A H 0.8187 0.3165 0.8302 0.074 Uiso 1 1 calc R
H33B H 0.8335 0.3680 0.8991 0.074 Uiso 1 1 calc R
C34 C 0.6465(4) 0.2793(3) 0.8199(3) 0.0492(17) Uani 1 1 d .
H34 H 0.6519 0.2608 0.7749 0.059 Uiso 1 1 calc R
C35 C 0.5990(5) 0.3018(4) 0.9128(3) 0.0581(19) Uani 1 1 d .
H35 H 0.5635 0.3014 0.9456 0.070 Uiso 1 1 calc R
C36 C 0.6748(5) 0.3404(4) 0.9230(4) 0.067(2) Uani 1 1 d .
H36 H 0.7013 0.3713 0.9629 0.080 Uiso 1 1 calc R
C38 C 0.8579(6) 0.4558(5) 0.1056(4) 0.095(3) Uani 1 1 d .
H38A H 0.8523 0.5053 0.1124 0.114 Uiso 1 1 calc R
H38B H 0.9169 0.4407 0.1417 0.114 Uiso 1 1 calc R
C39 C 0.7813(6) 0.4200(4) 0.1225(4) 0.086(3) Uani 1 1 d .
H39A H 0.7809 0.3713 0.1091 0.103 Uiso 1 1 calc R
H39B H 0.7897 0.4232 0.1768 0.103 Uiso 1 1 calc R
C40 C 0.0974(7) 0.3923(5) 0.0841(5) 0.099(3) Uani 1 1 d .
H40A H 0.0885 0.4289 0.1172 0.119 Uiso 1 1 calc R
H40B H 0.1030 0.4142 0.0384 0.119 Uiso 1 1 calc R
C41 C 0.1850(7) 0.3571(5) 0.1234(5) 0.118(4) Uani 1 1 d .
H41A H 0.1959 0.3207 0.0911 0.142 Uiso 1 1 calc R
H41B H 0.2364 0.3898 0.1344 0.142 Uiso 1 1 calc R
C42 C 0.4487(10) 0.0995(7) 0.5363(6) 0.164(6) Uani 1 1 d D
H42A H 0.4095 0.1399 0.5186 0.197 Uiso 1 1 calc R
H42B H 0.4531 0.0742 0.4921 0.197 Uiso 1 1 calc R
C43 C 0.4108(10) 0.0553(6) 0.5833(6) 0.157(5) Uani 1 1 d D
H43A H 0.4154 0.0771 0.6318 0.189 Uiso 1 1 calc R
H43B H 0.4414 0.0104 0.5928 0.189 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O5 Co1 O8 109.51(15) . 4_576
O5 Co1 N5 109.96(16) . .
O8 Co1 N5 124.40(16) 4_576 .
O5 Co1 N1 95.37(16) . .
O8 Co1 N1 106.56(17) 4_576 .
N5 Co1 N1 106.99(18) . .
O2 Co2 O4 110.74(15) 4_586 .
O2 Co2 N4 108.78(16) 4_586 .
O4 Co2 N4 118.91(17) . .
O2 Co2 N8 95.74(17) 4_586 1_565
O4 Co2 N8 108.10(19) . 1_565
N4 Co2 N8 112.13(19) . 1_565
C7 O2 Co2 115.3(3) . 4_585
C8 O4 Co2 109.4(3) . .
C16 O5 Co1 111.0(3) . .
C15 O8 Co1 106.2(3) . 4_575
C38 O9 H9 109.5 . .
C39 O10 H10A 109.5 . .
C40 O11 H11 109.5 . .
C41 O12 H12 109.5 . .
C43 O13 H13C 108.7 . .
C42 O14 H14A 109.5 . .
C19 N1 C17 105.3(5) . .
C19 N1 Co1 128.9(4) . .
C17 N1 Co1 125.6(3) . .
C19 N2 C18 107.1(5) . .
C19 N2 C20 127.2(5) . .
C18 N2 C20 125.7(5) . .
C26 N3 C24 107.8(5) . .
C26 N3 C23 124.6(5) . .
C24 N3 C23 127.4(5) . .
C26 N4 C25 105.0(5) . .
C26 N4 Co2 123.8(4) . .
C25 N4 Co2 130.6(4) . .
C27 N5 C28 105.2(5) . .
C27 N5 Co1 122.6(4) . .
C28 N5 Co1 131.7(4) . .
C27 N6 C29 108.0(5) . .
C27 N6 C30 124.5(5) . .
C29 N6 C30 127.5(5) . .
C34 N7 C36 106.7(5) . .
C34 N7 C33 126.2(5) . .
C36 N7 C33 127.0(6) . .
C34 N8 C35 104.1(5) . .
C34 N8 Co2 131.0(4) . 1_545
C35 N8 Co2 124.9(4) . 1_545
C2 C1 C6 119.8(5) . .
C2 C1 I1 120.3(4) . .
C6 C1 I1 119.9(4) . .
C1 C2 C3 120.5(5) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 119.0(5) . .
C2 C3 C7 119.9(5) . .
C4 C3 C7 121.1(5) . .
C5 C4 C3 121.1(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 119.0(5) . .
C4 C5 C8 120.8(5) . .
C6 C5 C8 120.2(4) . .
C1 C6 C5 120.6(5) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
O1 C7 O2 125.6(5) . .
O1 C7 C3 119.4(5) . .
O2 C7 C3 115.0(5) . .
O3 C8 O4 122.4(5) . .
O3 C8 C5 121.6(4) . .
O4 C8 C5 115.9(5) . .
C10 C9 C14 121.0(5) . .
C10 C9 I2 119.8(3) . .
C14 C9 I2 119.2(4) . .
C9 C10 C11 119.8(4) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 119.3(5) . .
C12 C11 C15 121.2(5) . .
C10 C11 C15 119.4(4) . .
C11 C12 C13 120.8(5) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C14 C13 C12 119.9(4) . .
C14 C13 C16 118.7(5) . .
C12 C13 C16 121.4(5) . .
C9 C14 C13 119.2(5) . .
C9 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
O7 C15 O8 123.1(5) . .
O7 C15 C11 121.1(4) . .
O8 C15 C11 115.9(5) . .
O6 C16 O5 124.7(5) . .
O6 C16 C13 120.0(5) . .
O5 C16 C13 115.3(5) . .
C18 C17 N1 110.3(5) . .
C18 C17 H17 124.8 . .
N1 C17 H17 124.8 . .
C17 C18 N2 105.9(5) . .
C17 C18 H18 127.0 . .
N2 C18 H18 127.0 . .
N1 C19 N2 111.3(5) . .
N1 C19 H19 124.4 . .
N2 C19 H19 124.4 . .
N2 C20 C21 112.5(5) . .
N2 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
N2 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
C20 C21 C22 111.0(5) . .
C20 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
C20 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C23 C22 C21 110.0(5) . .
C23 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
C23 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
N3 C23 C22 112.8(5) . .
N3 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
N3 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C25 C24 N3 105.2(5) . .
C25 C24 H24 127.4 . .
N3 C24 H24 127.4 . .
C24 C25 N4 110.7(5) . .
C24 C25 H25 124.7 . .
N4 C25 H25 124.7 . .
N4 C26 N3 111.4(5) . .
N4 C26 H26 124.3 . .
N3 C26 H26 124.3 . .
N5 C27 N6 111.3(5) . .
N5 C27 H27 124.4 . .
N6 C27 H27 124.4 . .
C29 C28 N5 109.1(5) . .
C29 C28 H28 125.4 . .
N5 C28 H28 125.4 . .
N6 C29 C28 106.4(6) . .
N6 C29 H29 126.8 . .
C28 C29 H29 126.8 . .
C31 C30 N6 112.2(5) . .
C31 C30 H30A 109.2 . .
N6 C30 H30A 109.2 . .
C31 C30 H30B 109.2 . .
N6 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C30 C31 C32 111.2(6) . .
C30 C31 H31A 109.4 . .
C32 C31 H31A 109.4 . .
C30 C31 H31B 109.4 . .
C32 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C33 C32 C31 110.8(6) . .
C33 C32 H32A 109.5 . .
C31 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
N7 C33 C32 111.7(6) . .
N7 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
N7 C33 H33B 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 107.9 . .
N8 C34 N7 112.2(5) . .
N8 C34 H34 123.9 . .
N7 C34 H34 123.9 . .
C36 C35 N8 110.9(5) . .
C36 C35 H35 124.6 . .
N8 C35 H35 124.6 . .
C35 C36 N7 106.1(6) . .
C35 C36 H36 126.9 . .
N7 C36 H36 126.9 . .
O9 C38 C39 112.4(7) . .
O9 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
O9 C38 H38B 109.1 . .
C39 C38 H38B 109.1 . .
H38A C38 H38B 107.9 . .
O10 C39 C38 108.9(7) . .
O10 C39 H39A 109.9 . .
C38 C39 H39A 109.9 . .
O10 C39 H39B 109.9 . .
C38 C39 H39B 109.9 . .
H39A C39 H39B 108.3 . .
O11 C40 C41 115.7(9) . .
O11 C40 H40A 108.4 . .
C41 C40 H40A 108.4 . .
O11 C40 H40B 108.4 . .
C41 C40 H40B 108.4 . .
H40A C40 H40B 107.4 . .
O12 C41 C40 109.0(6) . .
O12 C41 H41A 109.9 . .
C40 C41 H41A 109.9 . .
O12 C41 H41B 109.9 . .
C40 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
C43 C42 O14 105.3(10) . .
C43 C42 H42A 110.7 . .
O14 C42 H42A 110.7 . .
C43 C42 H42B 110.7 . .
O14 C42 H42B 110.7 . .
H42A C42 H42B 108.8 . .
C42 C43 O13 100.0(11) . .
C42 C43 H43A 111.8 . .
O13 C43 H43A 111.8 . .
C42 C43 H43B 111.8 . .
O13 C43 H43B 111.8 . .
H43A C43 H43B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.963(3) .
Co1 O8 1.980(4) 4_576
Co1 N5 2.021(4) .
Co1 N1 2.033(4) .
Co2 O2 1.954(3) 4_586
Co2 O4 1.959(4) .
Co2 N4 2.016(5) .
Co2 N8 2.017(5) 1_565
O1 C7 1.229(6) .
O2 C7 1.262(6) .
O2 Co2 1.954(3) 4_585
O3 C8 1.223(6) .
O4 C8 1.277(6) .
O5 C16 1.273(6) .
O6 C16 1.228(6) .
O7 C15 1.217(6) .
O8 C15 1.276(5) .
O8 Co1 1.980(4) 4_575
O9 C38 1.401(8) .
O9 H9 0.8200 .
O10 C39 1.410(8) .
O10 H10A 0.8200 .
O11 C40 1.387(9) .
O11 H11 0.8200 .
O12 C41 1.406(8) .
O12 H12 0.8200 .
O13 C43 1.471(13) .
O13 H13C 0.8501 .
O14 C42 1.497(13) .
O14 H14A 0.8200 .
N1 C19 1.316(6) .
N1 C17 1.361(7) .
N2 C19 1.331(7) .
N2 C18 1.370(7) .
N2 C20 1.460(7) .
N3 C26 1.330(7) .
N3 C24 1.363(7) .
N3 C23 1.478(7) .
N4 C26 1.318(6) .
N4 C25 1.358(7) .
N5 C27 1.318(6) .
N5 C28 1.372(7) .
N6 C27 1.325(7) .
N6 C29 1.346(7) .
N6 C30 1.478(7) .
N7 C34 1.335(7) .
N7 C36 1.352(7) .
N7 C33 1.461(7) .
N8 C34 1.304(6) .
N8 C35 1.364(7) .
N8 Co2 2.017(5) 1_545
I1 C1 2.092(5) .
I2 C9 2.096(5) .
C1 C2 1.371(6) .
C1 C6 1.374(7) .
C2 C3 1.375(7) .
C2 H2 0.9300 .
C3 C4 1.381(7) .
C3 C7 1.508(7) .
C4 C5 1.371(6) .
C4 H4 0.9300 .
C5 C6 1.376(7) .
C5 C8 1.504(7) .
C6 H6 0.9300 .
C9 C10 1.374(7) .
C9 C14 1.380(6) .
C10 C11 1.393(7) .
C10 H10 0.9300 .
C11 C12 1.372(6) .
C11 C15 1.509(7) .
C12 C13 1.386(7) .
C12 H12A 0.9300 .
C13 C14 1.385(7) .
C13 C16 1.503(6) .
C14 H14 0.9300 .
C17 C18 1.335(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.492(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.524(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.482(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.352(8) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.352(8) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.477(8) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.539(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.473(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34 0.9300 .
C35 C36 1.328(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C38 C39 1.467(11) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.456(11) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O11 0.82 2.16 2.910(10) 152.9 1_655
O10 H10A O14 0.82 1.92 2.729(8) 169.2 4_565
O11 H11 O7 0.82 1.98 2.770(6) 161.1 2_645
O12 H12 O1 0.82 2.07 2.828(7) 153.9 1_545
O13 H13C O10 0.85 1.99 2.785(9) 154.8 2_645
O14 H14A O3 0.82 1.99 2.782(7) 163.3 1_545
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
O2 Co2 O4 C8 171.1(4) 4_586
N4 Co2 O4 C8 -61.8(4) .
N8 Co2 O4 C8 67.4(4) 1_565
O8 Co1 O5 C16 76.5(4) 4_576
N5 Co1 O5 C16 -63.6(4) .
N1 Co1 O5 C16 -173.8(4) .
O5 Co1 N1 C19 172.6(5) .
O8 Co1 N1 C19 -75.2(5) 4_576
N5 Co1 N1 C19 59.8(5) .
O5 Co1 N1 C17 -1.1(5) .
O8 Co1 N1 C17 111.1(5) 4_576
N5 Co1 N1 C17 -113.9(5) .
O2 Co2 N4 C26 -131.8(4) 4_586
O4 Co2 N4 C26 100.3(4) .
N8 Co2 N4 C26 -27.2(5) 1_565
O2 Co2 N4 C25 38.4(5) 4_586
O4 Co2 N4 C25 -89.5(5) .
N8 Co2 N4 C25 143.0(5) 1_565
O5 Co1 N5 C27 -133.3(4) .
O8 Co1 N5 C27 93.9(4) 4_576
N1 Co1 N5 C27 -30.8(4) .
O5 Co1 N5 C28 37.9(5) .
O8 Co1 N5 C28 -94.9(5) 4_576
N1 Co1 N5 C28 140.3(5) .
C6 C1 C2 C3 0.0(9) .
I1 C1 C2 C3 -179.6(4) .
C1 C2 C3 C4 -2.0(9) .
C1 C2 C3 C7 177.0(5) .
C2 C3 C4 C5 2.8(8) .
C7 C3 C4 C5 -176.2(5) .
C3 C4 C5 C6 -1.6(8) .
C3 C4 C5 C8 179.5(5) .
C2 C1 C6 C5 1.3(9) .
I1 C1 C6 C5 -179.1(4) .
C4 C5 C6 C1 -0.5(9) .
C8 C5 C6 C1 178.5(5) .
Co2 O2 C7 O1 4.6(8) 4_585
Co2 O2 C7 C3 -177.0(3) 4_585
C2 C3 C7 O1 3.1(8) .
C4 C3 C7 O1 -177.9(5) .
C2 C3 C7 O2 -175.4(5) .
C4 C3 C7 O2 3.6(8) .
Co2 O4 C8 O3 3.0(7) .
Co2 O4 C8 C5 -176.2(4) .
C4 C5 C8 O3 3.2(9) .
C6 C5 C8 O3 -175.8(6) .
C4 C5 C8 O4 -177.6(5) .
C6 C5 C8 O4 3.5(8) .
C14 C9 C10 C11 -2.7(8) .
I2 C9 C10 C11 177.5(4) .
C9 C10 C11 C12 3.1(8) .
C9 C10 C11 C15 -175.7(5) .
C10 C11 C12 C13 -1.1(8) .
C15 C11 C12 C13 177.7(5) .
C11 C12 C13 C14 -1.4(8) .
C11 C12 C13 C16 177.9(5) .
C10 C9 C14 C13 0.2(8) .
I2 C9 C14 C13 -180.0(4) .
C12 C13 C14 C9 1.9(8) .
C16 C13 C14 C9 -177.5(5) .
Co1 O8 C15 O7 -7.1(7) 4_575
Co1 O8 C15 C11 172.2(4) 4_575
C12 C11 C15 O7 -4.2(8) .
C10 C11 C15 O7 174.6(5) .
C12 C11 C15 O8 176.5(5) .
C10 C11 C15 O8 -4.7(7) .
Co1 O5 C16 O6 -3.1(7) .
Co1 O5 C16 C13 176.7(3) .
C14 C13 C16 O6 -3.5(8) .
C12 C13 C16 O6 177.1(5) .
C14 C13 C16 O5 176.7(5) .
C12 C13 C16 O5 -2.7(8) .
C19 N1 C17 C18 0.4(8) .
Co1 N1 C17 C18 175.3(5) .
N1 C17 C18 N2 -0.9(8) .
C19 N2 C18 C17 1.1(8) .
C20 N2 C18 C17 -179.6(6) .
C17 N1 C19 N2 0.3(7) .
Co1 N1 C19 N2 -174.4(4) .
C18 N2 C19 N1 -0.9(7) .
C20 N2 C19 N1 179.8(5) .
C19 N2 C20 C21 85.0(8) .
C18 N2 C20 C21 -94.2(7) .
N2 C20 C21 C22 173.4(5) .
C20 C21 C22 C23 170.4(5) .
C26 N3 C23 C22 -127.9(6) .
C24 N3 C23 C22 58.8(9) .
C21 C22 C23 N3 172.6(5) .
C26 N3 C24 C25 0.4(7) .
C23 N3 C24 C25 174.7(6) .
N3 C24 C25 N4 -0.3(8) .
C26 N4 C25 C24 0.0(7) .
Co2 N4 C25 C24 -171.5(4) .
C25 N4 C26 N3 0.3(6) .
Co2 N4 C26 N3 172.6(3) .
C24 N3 C26 N4 -0.4(7) .
C23 N3 C26 N4 -174.9(5) .
C28 N5 C27 N6 -0.4(6) .
Co1 N5 C27 N6 172.8(3) .
C29 N6 C27 N5 -0.2(7) .
C30 N6 C27 N5 -178.3(5) .
C27 N5 C28 C29 0.9(7) .
Co1 N5 C28 C29 -171.4(4) .
C27 N6 C29 C28 0.8(7) .
C30 N6 C29 C28 178.8(6) .
N5 C28 C29 N6 -1.1(7) .
C27 N6 C30 C31 -115.4(7) .
C29 N6 C30 C31 67.0(8) .
N6 C30 C31 C32 173.4(5) .
C30 C31 C32 C33 169.7(6) .
C34 N7 C33 C32 84.4(8) .
C36 N7 C33 C32 -97.6(8) .
C31 C32 C33 N7 -176.3(5) .
C35 N8 C34 N7 0.2(7) .
Co2 N8 C34 N7 177.4(4) 1_545
C36 N7 C34 N8 -0.5(8) .
C33 N7 C34 N8 177.8(6) .
C34 N8 C35 C36 0.2(8) .
Co2 N8 C35 C36 -177.2(5) 1_545
N8 C35 C36 N7 -0.6(9) .
C34 N7 C36 C35 0.7(8) .
C33 N7 C36 C35 -177.6(7) .
O9 C38 C39 O10 -69.6(9) .
O11 C40 C41 O12 -61.6(11) .
O14 C42 C43 O13 169.4(7) .
