#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:26:24 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193462 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125333.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_4125333
loop_
_publ_author_name
'Yao, Xiao-Nan'
'Du, Jing-Zhen'
'Zhang, Yi-Quan'
'Leng, Xue-Bing'
'Yang, Mu-Wen'
'Jiang, Shang-Da'
'Wang, Zhen-Xing'
'Ouyang, Zhong-Wen'
'Deng, Liang'
'Wang, Bing-Wu'
'Gao, Song'
_publ_section_title
;
 Two-Coordinate Co(II) Imido Complexes as Outstanding Single-Molecule
 Magnets.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              373
_journal_page_last               380
_journal_paper_doi               10.1021/jacs.6b11043
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '2(C27.5 H33.5 Co0.5 N1.5)'
_chemical_formula_sum            'C55 H67 Co N3'
_chemical_formula_weight         829.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2364(13)
_cell_length_b                   16.4272(17)
_cell_length_c                   24.439(3)
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    130
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.29
_cell_volume                     4894.4(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40285
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         0.836
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0694 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8354.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11675
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0652P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6027
_reflns_number_total             11675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11043_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4125333--4125335.cif.'
_cod_database_code               4125333
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C39 = C4-C5 = C4-C5' = C37-C38
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C5': within 1.7A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67: within 1.7A
with sigma of 0.005 and sigma for terminal atoms of 0.01
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 1.7A
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C55) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C67) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C38) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H37A(0.5) H37B(0.5) H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5)
 H39B(0.5) H40A(0.5) H40B(0.5) H4AA(0.5) H4AB(0.5) H4BC(0.5) H4BD(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C5'(0.5) H5'A(0.5) H5'B(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5)
5.a Riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
5.b Ternary CH refined with riding coordinates:
 C46(H46), C53(H53), C12(H12), C15(H15)
5.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A,H5B), C5'(H5'A,H5'B)
5.d Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C51(H51), C52(H52), C58(H58), C59(H59), C62(H62),
 C64(H64), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C26(H26),
 C32(H32)
5.e Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.73913(5) 0.7500 -0.12163(2) 0.03192(16) Uani 1 2 d S T P . .
N2 N 0.8589(3) 0.7500 -0.15031(14) 0.0326(8) Uani 1 2 d S T P . .
N4 N 0.4974(3) 0.7500 -0.11333(13) 0.0267(8) Uani 1 2 d S T P . .
N5 N 0.5825(3) 0.7500 -0.03330(14) 0.0328(8) Uani 1 2 d S T P . .
C2 C 0.6003(3) 0.7500 -0.08721(16) 0.0277(9) Uani 1 2 d S T P . .
C36 C 0.4177(3) 0.7500 -0.07608(17) 0.0307(9) Uani 1 2 d S T P . .
C37 C 0.2972(3) 0.7500 -0.08817(18) 0.0427(12) Uani 1 2 d DS T P . .
H37A H 0.2738 0.7011 -0.1098 0.051 Uiso 0.5 1 calc R . . . .
H37B H 0.2738 0.7989 -0.1098 0.051 Uiso 0.5 1 calc R . . . .
C38 C 0.2465(5) 0.7500 -0.0342(2) 0.092(2) Uani 1 2 d DS TU P . .
H38A H 0.2240 0.6950 -0.0279 0.110 Uiso 0.5 1 d R . . . .
H38B H 0.1806 0.7817 -0.0400 0.110 Uiso 0.5 1 d R . . . .
C39 C 0.3009(5) 0.7773(4) 0.0152(2) 0.048(2) Uani 0.5 1 d D . . . .
H39A H 0.2605 0.7594 0.0449 0.058 Uiso 0.5 1 d R . . . .
H39B H 0.2994 0.8357 0.0150 0.058 Uiso 0.5 1 d R . . . .
C40 C 0.4199(4) 0.7500 0.02695(19) 0.0465(12) Uani 1 2 d S T P . .
H40A H 0.4229 0.6965 0.0427 0.056 Uiso 0.5 1 d R . . . .
H40B H 0.4585 0.7868 0.0523 0.056 Uiso 0.5 1 d R . . . .
C41 C 0.4714(3) 0.7500 -0.02589(17) 0.0349(10) Uani 1 2 d S T P . .
C42 C 0.4806(3) 0.7500 -0.17251(16) 0.0297(9) Uani 1 2 d S T P . .
C43 C 0.4750(2) 0.82434(19) -0.19956(12) 0.0361(7) Uani 1 1 d . . . . .
C44 C 0.4703(3) 0.8224(2) -0.25684(13) 0.0513(9) Uani 1 1 d . . . . .
H44 H 0.4675 0.8721 -0.2767 0.062 Uiso 1 1 calc R . . . .
C45 C 0.4698(5) 0.7500 -0.2852(2) 0.0585(15) Uani 1 2 d S T P . .
H45 H 0.4690 0.7500 -0.3241 0.070 Uiso 1 2 calc RS T P . .
C46 C 0.4736(3) 0.90420(18) -0.16916(13) 0.0391(8) Uani 1 1 d . . . . .
H46 H 0.4718 0.8917 -0.1292 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5773(3) 0.9539(2) -0.17602(16) 0.0553(10) Uani 1 1 d . . . . .
H47A H 0.6420 0.9216 -0.1636 0.083 Uiso 1 1 calc GR . . . .
H47B H 0.5760 1.0037 -0.1541 0.083 Uiso 1 1 calc GR . . . .
H47C H 0.5802 0.9682 -0.2148 0.083 Uiso 1 1 calc GR . . . .
C48 C 0.3697(3) 0.9517(2) -0.18757(16) 0.0527(10) Uani 1 1 d . . . . .
H48A H 0.3692 0.9645 -0.2268 0.079 Uiso 1 1 calc GR . . . .
H48B H 0.3680 1.0023 -0.1665 0.079 Uiso 1 1 calc GR . . . .
H48C H 0.3052 0.9187 -0.1813 0.079 Uiso 1 1 calc GR . . . .
C49 C 0.6697(4) 0.7500 0.01063(19) 0.0501(12) Uani 1 2 d S T P . .
C50 C 0.7083(3) 0.8248(3) 0.03047(15) 0.0640(10) Uani 1 1 d . . . . .
C51 C 0.7928(3) 0.8230(4) 0.07358(17) 0.0861(13) Uani 1 1 d . . . . .
H51 H 0.8228 0.8723 0.0886 0.103 Uiso 1 1 calc R . . . .
C52 C 0.8308(5) 0.7500 0.0933(3) 0.096(2) Uani 1 2 d S T P . .
H52 H 0.8871 0.7500 0.1226 0.115 Uiso 1 2 calc RS T P . .
C53 C 0.6670(3) 0.9045(3) 0.00626(17) 0.0695(11) Uani 1 1 d . . . . .
H53 H 0.6014 0.8925 -0.0197 0.083 Uiso 1 1 calc R . . . .
C54 C 0.7536(4) 0.9438(3) -0.02699(19) 0.0890(15) Uani 1 1 d . . . . .
H54A H 0.8203 0.9542 -0.0029 0.133 Uiso 1 1 calc GR . . . .
H54B H 0.7252 0.9953 -0.0427 0.133 Uiso 1 1 calc GR . . . .
H54C H 0.7706 0.9071 -0.0567 0.133 Uiso 1 1 calc GR . . . .
C55 C 0.6312(4) 0.9646(3) 0.0494(2) 0.0959(16) Uani 1 1 d . U . . .
H55A H 0.5743 0.9394 0.0697 0.144 Uiso 1 1 calc GR . . . .
H55B H 0.6020 1.0140 0.0311 0.144 Uiso 1 1 calc GR . . . .
H55C H 0.6944 0.9787 0.0750 0.144 Uiso 1 1 calc GR . . . .
C56 C 0.9523(3) 0.7500 -0.17503(17) 0.0275(9) Uani 1 2 d S T P . .
C57 C 1.0040(2) 0.82418(17) -0.18860(12) 0.0318(7) Uani 1 1 d . . . . .
C58 C 1.1017(2) 0.82242(18) -0.21356(12) 0.0324(7) Uani 1 1 d . . . . .
H58 H 1.1347 0.8724 -0.2227 0.039 Uiso 1 1 calc R . . . .
C59 C 1.1526(3) 0.7500 -0.22560(17) 0.0312(10) Uani 1 2 d S T P . .
H59 H 1.2205 0.7500 -0.2417 0.037 Uiso 1 2 calc RS T P . .
C60 C 0.9515(2) 0.90398(17) -0.17724(14) 0.0368(8) Uani 1 1 d . . . . .
C61 C 0.9773(3) 0.9432(2) -0.12763(16) 0.0511(9) Uani 1 1 d . . . . .
C62 C 0.9316(3) 1.0204(2) -0.11911(19) 0.0662(10) Uani 1 1 d . . . . .
H62 H 0.9493 1.0479 -0.0853 0.079 Uiso 1 1 calc R . . . .
C63 C 0.8613(3) 1.0567(2) -0.1591(2) 0.0689(10) Uani 1 1 d . . . . .
C64 C 0.8354(3) 1.0165(2) -0.20723(19) 0.0610(10) Uani 1 1 d . . . . .
H64 H 0.7868 1.0415 -0.2346 0.073 Uiso 1 1 calc R . . . .
C65 C 0.8778(3) 0.94015(19) -0.21746(16) 0.0486(9) Uani 1 1 d . . . . .
C66 C 0.8446(3) 0.8966(2) -0.27013(16) 0.0614(11) Uani 1 1 d . . . . .
H66A H 0.9099 0.8851 -0.2894 0.092 Uiso 1 1 calc GR . . . .
H66B H 0.7941 0.9308 -0.2933 0.092 Uiso 1 1 calc GR . . . .
H66C H 0.8082 0.8453 -0.2621 0.092 Uiso 1 1 calc GR . . . .
C67 C 0.8145(4) 1.1406(2) -0.1483(2) 0.1069(17) Uani 1 1 d . U . . .
H67A H 0.7631 1.1364 -0.1198 0.160 Uiso 1 1 calc GR . . . .
H67B H 0.7759 1.1616 -0.1822 0.160 Uiso 1 1 calc GR . . . .
H67C H 0.8743 1.1777 -0.1360 0.160 Uiso 1 1 calc GR . . . .
C68 C 1.0509(3) 0.9037(3) -0.08282(17) 0.0715(12) Uani 1 1 d . . . . .
H68A H 1.0212 0.8503 -0.0742 0.107 Uiso 1 1 calc GR . . . .
H68B H 1.0549 0.9381 -0.0499 0.107 Uiso 1 1 calc GR . . . .
H68C H 1.1245 0.8970 -0.0951 0.107 Uiso 1 1 calc GR . . . .
Co1 Co 0.79767(4) 0.7500 0.41224(2) 0.02985(16) Uani 1 2 d S T P . .
N1 N 0.8685(2) 0.7500 0.47404(13) 0.0284(8) Uani 1 2 d S T P . .
N3 N 0.67058(17) 0.81496(13) 0.31153(9) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.7094(3) 0.7500 0.34199(16) 0.0252(9) Uani 1 2 d S T P . .
C3 C 0.6082(2) 0.79085(17) 0.26416(11) 0.0283(6) Uani 1 1 d . . . . .
C4 C 0.5507(2) 0.84320(18) 0.22141(12) 0.0381(7) Uani 1 1 d D . . . .
H4AA H 0.4839 0.8664 0.2355 0.046 Uiso 0.5 1 calc R . . A 1
H4AB H 0.5991 0.8888 0.2127 0.046 Uiso 0.5 1 calc R . . A 1
H4BC H 0.6037 0.8689 0.1983 0.046 Uiso 0.5 1 calc R . . B 2
H4BD H 0.5085 0.8865 0.2384 0.046 Uiso 0.5 1 calc R . . B 2
C5 C 0.5199(6) 0.7959(4) 0.1712(2) 0.0393(15) Uani 0.5 1 d D . . C 1
H5A H 0.5694 0.8134 0.1434 0.047 Uiso 0.5 1 calc R . . C 1
H5B H 0.4451 0.8134 0.1576 0.047 Uiso 0.5 1 calc R . . C 1
C5' C 0.4722(6) 0.7846(4) 0.1865(3) 0.0390(15) Uani 0.5 1 d D . . C 2
H5'A H 0.3973 0.8005 0.1947 0.047 Uiso 0.5 1 calc R . . C 2
H5'B H 0.4787 0.8005 0.1478 0.047 Uiso 0.5 1 calc R . . C 2
C6 C 0.7005(2) 0.89875(17) 0.32463(11) 0.0282(6) Uani 1 1 d . . . . .
C7 C 0.6270(2) 0.94706(17) 0.35036(12) 0.0336(7) Uani 1 1 d . . . . .
C8 C 0.6592(3) 1.02672(19) 0.36298(14) 0.0439(8) Uani 1 1 d . . . . .
H8 H 0.6114 1.0613 0.3810 0.053 Uiso 1 1 calc R . . . .
C9 C 0.7588(3) 1.0563(2) 0.34982(15) 0.0506(10) Uani 1 1 d . . . . .
H9 H 0.7791 1.1108 0.3588 0.061 Uiso 1 1 calc R . . . .
C10 C 0.8293(3) 1.0073(2) 0.32369(14) 0.0450(9) Uani 1 1 d . . . . .
H10 H 0.8977 1.0286 0.3147 0.054 Uiso 1 1 calc R . . . .
C11 C 0.8017(2) 0.92646(19) 0.31021(13) 0.0354(7) Uani 1 1 d . . . . .
C12 C 0.8792(3) 0.8744(2) 0.27992(15) 0.0479(9) Uani 1 1 d . . . . .
H12 H 0.8494 0.8177 0.2786 0.058 Uiso 1 1 calc R . . . .
C13 C 0.8840(3) 0.9027(2) 0.22115(15) 0.0549(10) Uani 1 1 d . . . . .
H13A H 0.8103 0.9006 0.2020 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.9332 0.8671 0.2025 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.9115 0.9587 0.2210 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.9935(3) 0.8710(3) 0.31014(18) 0.0858(15) Uani 1 1 d . . . . .
H14A H 1.0256 0.9257 0.3116 0.129 Uiso 1 1 calc GR . . . .
H14B H 1.0400 0.8344 0.2907 0.129 Uiso 1 1 calc GR . . . .
H14C H 0.9882 0.8509 0.3476 0.129 Uiso 1 1 calc GR . . . .
C15 C 0.5180(3) 0.91546(19) 0.36616(13) 0.0380(8) Uani 1 1 d . . . . .
H15 H 0.5061 0.8607 0.3488 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4224(3) 0.9703(2) 0.34428(14) 0.0473(9) Uani 1 1 d . . . . .
H16A H 0.4324 1.0248 0.3602 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.3532 0.9472 0.3545 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.4208 0.9739 0.3042 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.5193(3) 0.9044(2) 0.42793(14) 0.0572(10) Uani 1 1 d . . . . .
H17A H 0.5789 0.8673 0.4406 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.4491 0.8815 0.4369 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.5307 0.9573 0.4461 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.9191(3) 0.7500 0.52501(17) 0.0261(9) Uani 1 2 d S T P . .
C19 C 0.8588(3) 0.7500 0.57200(16) 0.0268(9) Uani 1 2 d S T P . .
C20 C 0.9130(3) 0.7500 0.62403(17) 0.0362(10) Uani 1 2 d S T P . .
H20 H 0.8716 0.7500 0.6552 0.043 Uiso 1 2 calc RS T P . .
C21 C 1.0266(4) 0.7500 0.63151(18) 0.0412(11) Uani 1 2 d S T P . .
H21 H 1.0627 0.7500 0.6675 0.049 Uiso 1 2 calc RS T P . .
C22 C 1.0869(3) 0.7500 0.58629(18) 0.0347(10) Uani 1 2 d S T P . .
H22 H 1.1647 0.7500 0.5916 0.042 Uiso 1 2 calc RS T P . .
C23 C 1.0367(3) 0.7500 0.53354(16) 0.0268(9) Uani 1 2 d S T P . .
C24 C 1.1022(3) 0.7500 0.48480(16) 0.0285(9) Uani 1 2 d S T P . .
C25 C 1.1315(2) 0.82322(18) 0.46180(13) 0.0346(7) Uani 1 1 d . . . . .
C26 C 1.1928(2) 0.8216(2) 0.41645(13) 0.0417(8) Uani 1 1 d . . . . .
H26 H 1.2138 0.8718 0.4012 0.050 Uiso 1 1 calc R . . . .
C27 C 1.2244(3) 0.7500 0.39260(19) 0.0386(11) Uani 1 2 d S T P . .
C28 C 1.2886(4) 0.7500 0.3430(2) 0.0594(15) Uani 1 2 d S T P . .
H28A H 1.2593 0.7918 0.3172 0.089 Uiso 0.5 1 calc GR . . D -1
H28B H 1.2825 0.6965 0.3252 0.089 Uiso 0.5 1 calc GR . . D -1
H28C H 1.3658 0.7616 0.3542 0.089 Uiso 0.5 1 calc GR . . D -1
C29 C 1.0952(3) 0.90329(19) 0.48425(16) 0.0558(10) Uani 1 1 d . . . . .
H29A H 1.0152 0.9036 0.4846 0.084 Uiso 1 1 calc GR . . . .
H29B H 1.1178 0.9478 0.4610 0.084 Uiso 1 1 calc GR . . . .
H29C H 1.1290 0.9106 0.5217 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.7362(3) 0.7500 0.56511(16) 0.0281(9) Uani 1 2 d S T P . .
C31 C 0.6790(2) 0.82347(18) 0.56187(12) 0.0328(7) Uani 1 1 d . . . . .
C32 C 0.5646(2) 0.82236(19) 0.55765(12) 0.0351(7) Uani 1 1 d . . . . .
H32 H 0.5257 0.8725 0.5562 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5062(3) 0.7500 0.55560(17) 0.0360(11) Uani 1 2 d S T P . .
C34 C 0.3822(4) 0.7500 0.5494(2) 0.0520(13) Uani 1 2 d S T P . .
H34A H 0.3546 0.7779 0.5809 0.078 Uiso 0.5 1 calc GR . . E -1
H34B H 0.3555 0.6938 0.5479 0.078 Uiso 0.5 1 calc GR . . E -1
H34C H 0.3563 0.7784 0.5155 0.078 Uiso 0.5 1 calc GR . . E -1
C35 C 0.7405(3) 0.90274(18) 0.56025(15) 0.0452(9) Uani 1 1 d . . . . .
H35A H 0.7858 0.9103 0.5949 0.068 Uiso 1 1 calc GR . . . .
H35B H 0.6881 0.9478 0.5550 0.068 Uiso 1 1 calc GR . . . .
H35C H 0.7876 0.9018 0.5298 0.068 Uiso 1 1 calc GR . . . .
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'
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
N2 Co2 C2 179.27(17) . .
C56 N2 Co2 177.8(3) . .
C2 N4 C36 111.4(3) . .
C2 N4 C42 121.1(3) . .
C36 N4 C42 127.5(3) . .
C2 N5 C41 111.6(3) . .
C2 N5 C49 123.5(4) . .
C41 N5 C49 124.9(4) . .
N4 C2 Co2 126.8(3) . .
N5 C2 Co2 129.4(3) . .
N5 C2 N4 103.7(3) . .
N4 C36 C37 127.8(4) . .
C41 C36 N4 106.4(3) . .
C41 C36 C37 125.8(4) . .
C36 C37 H37A 110.2 . .
C36 C37 H37B 110.2 . .
C36 C37 C38 107.7(4) . .
H37A C37 H37B 108.5 . .
C38 C37 H37A 110.2 . .
C38 C37 H37B 110.2 . .
C37 C38 H38A 106.6 . .
C37 C38 H38B 106.0 . .
H38A C38 H38B 106.6 . .
C39 C38 C37 123.6(5) . .
C39 C38 C37 123.6(5) 4_575 .
C39 C38 H38A 106.6 . .
C39 C38 H38A 71.6 4_575 .
C39 C38 H38B 129.2 4_575 .
C39 C38 H38B 106.5 . .
C39 C38 C39 37.3(5) . 4_575
C38 C39 H39A 108.4 . .
C38 C39 H39B 108.0 . .
C38 C39 C40 116.4(5) . .
C39 C39 C38 71.3(3) 4_575 .
C39 C39 H39A 72.2 4_575 .
C39 C39 H39B 178.9 4_575 .
C39 C39 C40 72.9(2) 4_575 .
H39A C39 H39B 107.3 . .
C40 C39 H39A 108.2 . .
C40 C39 H39B 108.2 . .
C39 C40 C39 34.1(5) 4_575 .
C39 C40 H40A 79.1 4_575 .
C39 C40 H40A 110.4 . .
C39 C40 H40B 110.2 . .
C39 C40 H40B 135.6 4_575 .
H40A C40 H40B 108.6 . .
C41 C40 C39 107.7(4) . 4_575
C41 C40 C39 107.7(4) . .
C41 C40 H40A 110.2 . .
C41 C40 H40B 109.8 . .
N5 C41 C40 127.4(4) . .
C36 C41 N5 106.8(4) . .
C36 C41 C40 125.8(4) . .
C43 C42 N4 118.32(19) . .
C43 C42 N4 118.32(19) 4_575 .
C43 C42 C43 123.3(4) 4_575 .
C42 C43 C44 116.9(3) . .
C42 C43 C46 122.2(3) . .
C44 C43 C46 120.9(3) . .
C43 C44 H44 119.2 . .
C45 C44 C43 121.5(3) . .
C45 C44 H44 119.2 . .
C44 C45 C44 119.6(5) 4_575 .
C44 C45 H45 120.2 . .
C44 C45 H45 120.2 4_575 .
C43 C46 H46 107.7 . .
C43 C46 C47 111.5(3) . .
C43 C46 C48 110.1(3) . .
C47 C46 H46 107.7 . .
C48 C46 H46 107.7 . .
C48 C46 C47 111.9(3) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 N5 117.8(2) . .
C50 C49 N5 117.8(2) 4_575 .
C50 C49 C50 124.4(5) 4_575 .
C49 C50 C51 116.6(5) . .
C49 C50 C53 122.7(3) . .
C51 C50 C53 120.7(4) . .
C50 C51 H51 120.4 . .
C52 C51 C50 119.3(5) . .
C52 C51 H51 120.4 . .
C51 C52 C51 123.8(6) . 4_575
C51 C52 H52 118.1 4_575 .
C51 C52 H52 118.1 . .
C50 C53 H53 107.5 . .
C50 C53 C54 110.6(4) . .
C50 C53 C55 113.3(4) . .
C54 C53 H53 107.5 . .
C54 C53 C55 110.2(3) . .
C55 C53 H53 107.5 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N2 C56 C57 121.25(18) . 4_575
N2 C56 C57 121.25(18) . .
C57 C56 C57 117.5(4) . 4_575
C56 C57 C60 120.0(3) . .
C58 C57 C56 120.1(3) . .
C58 C57 C60 120.0(3) . .
C57 C58 H58 119.0 . .
C59 C58 C57 122.0(3) . .
C59 C58 H58 119.0 . .
C58 C59 C58 118.3(4) 4_575 .
C58 C59 H59 120.9 . .
C58 C59 H59 120.9 4_575 .
C61 C60 C57 120.1(3) . .
C61 C60 C65 119.9(3) . .
C65 C60 C57 120.0(3) . .
C60 C61 C62 119.0(4) . .
C60 C61 C68 120.9(3) . .
C62 C61 C68 120.1(4) . .
C61 C62 H62 119.5 . .
C63 C62 C61 121.0(4) . .
C63 C62 H62 119.5 . .
C62 C63 C67 119.3(4) . .
C64 C63 C62 119.1(4) . .
C64 C63 C67 121.6(5) . .
C63 C64 H64 119.0 . .
C63 C64 C65 122.0(4) . .
C65 C64 H64 119.0 . .
C60 C65 C66 120.6(3) . .
C64 C65 C60 118.9(4) . .
C64 C65 C66 120.6(3) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C63 C67 H67A 109.5 . .
C63 C67 H67B 109.5 . .
C63 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C61 C68 H68A 109.5 . .
C61 C68 H68B 109.5 . .
C61 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N1 Co1 C1 177.48(16) . .
C18 N1 Co1 176.4(3) . .
C1 N3 C3 111.9(2) . .
C1 N3 C6 123.5(2) . .
C3 N3 C6 124.3(2) . .
N3 C1 Co1 128.47(15) . .
N3 C1 Co1 128.47(15) 4_575 .
N3 C1 N3 103.1(3) . 4_575
N3 C3 C4 128.0(2) . .
C3 C3 N3 106.57(14) 4_575 .
C3 C3 C4 125.44(15) 4_575 .
C3 C4 H4AA 109.5 . .
C3 C4 H4AB 109.5 . .
C3 C4 H4BC 110.7 . .
C3 C4 H4BD 110.7 . .
C3 C4 C5' 105.1(3) . .
H4AA C4 H4AB 108.1 . .
H4BC C4 H4BD 108.8 . .
C5 C4 C3 110.6(4) . .
C5 C4 H4AA 109.5 . .
C5 C4 H4AB 109.5 . .
C5' C4 H4BC 110.7 . .
C5' C4 H4BD 110.7 . .
C4 C5 C5 121.8(3) . 4_575
C4 C5 H5A 106.9 . .
C4 C5 H5B 106.9 . .
C5 C5 H5A 106.9 4_575 .
C5 C5 H5B 106.9 4_575 .
H5A C5 H5B 106.7 . .
C4 C5' H5'A 105.3 . .
C4 C5' H5'B 105.3 . .
C5' C5' C4 128.1(3) 4_575 .
C5' C5' H5'A 105.3 4_575 .
C5' C5' H5'B 105.3 4_575 .
H5'A C5' H5'B 106.0 . .
C7 C6 N3 118.7(3) . .
C7 C6 C11 123.5(3) . .
C11 C6 N3 117.8(3) . .
C6 C7 C8 117.1(3) . .
C6 C7 C15 122.6(3) . .
C8 C7 C15 120.3(3) . .
C7 C8 H8 119.4 . .
C9 C8 C7 121.2(3) . .
C9 C8 H8 119.4 . .
C8 C9 H9 119.8 . .
C10 C9 C8 120.3(3) . .
C10 C9 H9 119.8 . .
C9 C10 H10 119.5 . .
C9 C10 C11 121.0(3) . .
C11 C10 H10 119.5 . .
C6 C11 C10 116.8(3) . .
C6 C11 C12 123.1(3) . .
C10 C11 C12 120.1(3) . .
C11 C12 H12 107.4 . .
C11 C12 C14 111.7(3) . .
C13 C12 C11 111.4(3) . .
C13 C12 H12 107.4 . .
C13 C12 C14 111.2(3) . .
C14 C12 H12 107.4 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C15 H15 107.5 . .
C7 C15 C16 111.8(3) . .
C7 C15 C17 111.1(3) . .
C16 C15 H15 107.5 . .
C17 C15 H15 107.5 . .
C17 C15 C16 111.0(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 C19 121.4(3) . .
N1 C18 C23 120.8(4) . .
C19 C18 C23 117.9(4) . .
C18 C19 C30 119.7(3) . .
C20 C19 C18 120.2(4) . .
C20 C19 C30 120.1(4) . .
C19 C20 H20 119.4 . .
C19 C20 C21 121.2(4) . .
C21 C20 H20 119.4 . .
C20 C21 H21 120.2 . .
C22 C21 C20 119.6(4) . .
C22 C21 H21 120.2 . .
C21 C22 H22 119.3 . .
C21 C22 C23 121.5(4) . .
C23 C22 H22 119.3 . .
C18 C23 C24 119.0(3) . .
C22 C23 C18 119.7(4) . .
C22 C23 C24 121.3(3) . .
C25 C24 C23 119.91(19) . .
C25 C24 C23 119.91(19) 4_575 .
C25 C24 C25 120.2(4) . 4_575
C24 C25 C26 118.8(3) . .
C24 C25 C29 121.0(3) . .
C26 C25 C29 120.2(3) . .
C25 C26 H26 118.6 . .
C27 C26 C25 122.8(3) . .
C27 C26 H26 118.6 . .
C26 C27 C26 116.5(4) 4_575 .
C26 C27 C28 121.7(2) 4_575 .
C26 C27 C28 121.7(2) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C19 120.01(18) 4_575 .
C31 C30 C19 120.01(18) . .
C31 C30 C31 120.0(4) . 4_575
C30 C31 C32 119.2(3) . .
C30 C31 C35 120.1(3) . .
C32 C31 C35 120.7(3) . .
C31 C32 H32 119.2 . .
C33 C32 C31 121.6(3) . .
C33 C32 H32 119.2 . .
C32 C33 C32 118.2(4) . 4_575
C32 C33 C34 120.88(18) . .
C32 C33 C34 120.88(19) 4_575 .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 N2 1.677(3) .
Co2 C2 1.959(4) .
N2 C56 1.338(5) .
N4 C2 1.362(5) .
N4 C36 1.389(5) .
N4 C42 1.443(5) .
N5 C2 1.354(5) .
N5 C41 1.387(5) .
N5 C49 1.447(5) .
C36 C37 1.479(5) .
C36 C41 1.341(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.505(6) .
C38 H38A 0.9599 .
C38 H38B 0.9601 .
C38 C39 1.401(6) .
C38 C39 1.401(6) 4_575
C39 C39 0.896(12) 4_575
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 C40 1.527(7) .
C40 C39 1.527(7) 4_575
C40 H40A 0.9600 .
C40 H40B 0.9601 .
C40 C41 1.485(6) .
C42 C43 1.388(3) .
C42 C43 1.387(3) 4_575
C43 C44 1.397(4) .
C43 C46 1.508(4) .
C44 H44 0.9500 .
C44 C45 1.375(4) .
C45 C44 1.375(4) 4_575
C45 H45 0.9500 .
C46 H46 1.0000 .
C46 C47 1.530(4) .
C46 C48 1.527(4) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.388(4) 4_575
C49 C50 1.388(4) .
C50 C51 1.412(5) .
C50 C53 1.507(6) .
C51 H51 0.9500 .
C51 C52 1.360(5) .
C52 C51 1.360(5) 4_575
C52 H52 0.9500 .
C53 H53 1.0000 .
C53 C54 1.532(5) .
C53 C55 1.536(6) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.425(3) .
C56 C57 1.425(3) 4_575
C57 C58 1.388(4) .
C57 C60 1.496(4) .
C58 H58 0.9500 .
C58 C59 1.386(4) .
C59 C58 1.386(4) 4_575
C59 H59 0.9500 .
C60 C61 1.386(5) .
C60 C65 1.407(4) .
C61 C62 1.408(5) .
C61 C68 1.504(5) .
C62 H62 0.9500 .
C62 C63 1.381(6) .
C63 C64 1.362(6) .
C63 C67 1.524(5) .
C64 H64 0.9500 .
C64 C65 1.389(5) .
C65 C66 1.498(5) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
Co1 N1 1.675(3) .
Co1 C1 1.949(4) .
N1 C18 1.343(5) .
N3 C1 1.363(3) .
N3 C3 1.389(3) .
N3 C6 1.453(3) .
C1 N3 1.363(3) 4_575
C3 C3 1.342(5) 4_575
C3 C4 1.483(4) .
C4 H4AA 0.9900 .
C4 H4AB 0.9900 .
C4 H4BC 0.9900 .
C4 H4BD 0.9900 .
C4 C5 1.473(6) .
C4 C5' 1.561(6) .
C5 C5 1.509(14) 4_575
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5' C5' 1.137(13) 4_575
C5' H5'A 0.9900 .
C5' H5'B 0.9900 .
C6 C7 1.389(4) .
C6 C11 1.393(4) .
C7 C8 1.393(4) .
C7 C15 1.512(4) .
C8 H8 0.9500 .
C8 C9 1.376(5) .
C9 H9 0.9500 .
C9 C10 1.376(5) .
C10 H10 0.9500 .
C10 C11 1.402(4) .
C11 C12 1.516(5) .
C12 H12 1.0000 .
C12 C13 1.516(5) .
C12 C14 1.525(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15 1.0000 .
C15 C16 1.536(4) .
C15 C17 1.519(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.417(5) .
C18 C23 1.436(5) .
C19 C20 1.383(5) .
C19 C30 1.495(5) .
C20 H20 0.9500 .
C20 C21 1.386(6) .
C21 H21 0.9500 .
C21 C22 1.381(6) .
C22 H22 0.9500 .
C22 C23 1.380(5) .
C23 C24 1.492(6) .
C24 C25 1.388(4) .
C24 C25 1.388(4) 4_575
C25 C26 1.390(4) .
C25 C29 1.507(4) .
C26 H26 0.9500 .
C26 C27 1.382(4) .
C27 C26 1.382(4) 4_575
C27 C28 1.499(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.394(3) 4_575
C30 C31 1.394(3) .
C31 C32 1.395(4) .
C31 C35 1.506(4) .
C32 H32 0.9500 .
C32 C33 1.385(4) .
C33 C32 1.385(4) 4_575
C33 C34 1.512(6) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
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 C56 C57 C58 179.1(3) . .
N2 C56 C57 C60 -2.5(5) . .
N4 C36 C37 C38 180.000(0) . .
N4 C36 C41 N5 0.000(0) . .
N4 C36 C41 C40 180.000(0) . .
N4 C42 C43 C44 173.5(3) . .
N4 C42 C43 C46 -6.7(5) . .
N5 C49 C50 C51 179.6(4) . .
N5 C49 C50 C53 -3.1(6) . .
C2 N4 C36 C37 180.000(0) . .
C2 N4 C36 C41 0.000(0) . .
C2 N4 C42 C43 88.8(3) . 4_575
C2 N4 C42 C43 -88.8(3) . .
C2 N5 C41 C36 0.000(0) . .
C2 N5 C41 C40 180.000(0) . .
C2 N5 C49 C50 90.3(4) . .
C2 N5 C49 C50 -90.3(4) . 4_575
C36 N4 C2 Co2 180.0 . .
C36 N4 C2 N5 0.000(0) . .
C36 N4 C42 C43 -91.2(3) . 4_575
C36 N4 C42 C43 91.2(3) . .
C36 C37 C38 C39 -22.6(4) . 4_575
C36 C37 C38 C39 22.6(4) . .
C37 C36 C41 N5 180.000(0) . .
C37 C36 C41 C40 0.000(0) . .
C37 C38 C39 C39 -103.0(3) . 4_575
C37 C38 C39 C40 -43.8(6) . .
C38 C39 C40 C39 -58.3(5) . 4_575
C38 C39 C40 C41 37.4(5) . .
C39 C38 C39 C40 59.1(5) 4_575 .
C39 C39 C40 C41 95.63(16) 4_575 .
C39 C40 C41 N5 162.1(3) . .
C39 C40 C41 N5 -162.1(3) 4_575 .
C39 C40 C41 C36 17.9(3) 4_575 .
C39 C40 C41 C36 -17.9(3) . .
C41 N5 C2 Co2 180.0 . .
C41 N5 C2 N4 0.000(0) . .
C41 N5 C49 C50 -89.7(4) . .
C41 N5 C49 C50 89.7(4) . 4_575
C41 C36 C37 C38 0.000(0) . .
C42 N4 C2 Co2 0.000(0) . .
C42 N4 C2 N5 180.000(0) . .
C42 N4 C36 C37 0.000(0) . .
C42 N4 C36 C41 180.000(0) . .
C42 C43 C44 C45 0.9(6) . .
C42 C43 C46 C47 113.9(4) . .
C42 C43 C46 C48 -121.3(4) . .
C43 C42 C43 C44 -4.0(6) 4_575 .
C43 C42 C43 C46 175.8(2) 4_575 .
C43 C44 C45 C44 2.1(8) . 4_575
C44 C43 C46 C47 -66.3(4) . .
C44 C43 C46 C48 58.5(4) . .
C46 C43 C44 C45 -178.9(4) . .
C49 N5 C2 Co2 0.000(0) . .
C49 N5 C2 N4 180.000(0) . .
C49 N5 C41 C36 180.000(0) . .
C49 N5 C41 C40 0.000(0) . .
C49 C50 C51 C52 -0.5(7) . .
C49 C50 C53 C54 -106.8(5) . .
C49 C50 C53 C55 129.0(4) . .
C50 C49 C50 C51 0.3(8) 4_575 .
C50 C49 C50 C53 177.6(3) 4_575 .
C50 C51 C52 C51 0.7(11) . 4_575
C51 C50 C53 C54 70.4(5) . .
C51 C50 C53 C55 -53.8(5) . .
C53 C50 C51 C52 -177.8(5) . .
C56 C57 C58 C59 -0.7(5) . .
C56 C57 C60 C61 91.3(4) . .
C56 C57 C60 C65 -90.2(4) . .
C57 C56 C57 C58 -0.6(5) 4_575 .
C57 C56 C57 C60 177.8(2) 4_575 .
C57 C58 C59 C58 1.9(6) . 4_575
C57 C60 C61 C62 176.4(3) . .
C57 C60 C61 C68 -4.9(5) . .
C57 C60 C65 C64 -176.1(3) . .
C57 C60 C65 C66 4.6(5) . .
C58 C57 C60 C61 -90.3(4) . .
C58 C57 C60 C65 88.2(4) . .
C60 C57 C58 C59 -179.1(3) . .
C60 C61 C62 C63 0.5(5) . .
C61 C60 C65 C64 2.5(5) . .
C61 C60 C65 C66 -176.8(3) . .
C61 C62 C63 C64 0.7(6) . .
C61 C62 C63 C67 -179.5(4) . .
C62 C63 C64 C65 -0.3(6) . .
C63 C64 C65 C60 -1.3(5) . .
C63 C64 C65 C66 178.0(3) . .
C65 C60 C61 C62 -2.1(5) . .
C65 C60 C61 C68 176.6(3) . .
C67 C63 C64 C65 179.9(4) . .
C68 C61 C62 C63 -178.2(4) . .
N1 C18 C19 C20 180.000(1) . .
N1 C18 C19 C30 0.000(1) . .
N1 C18 C23 C22 180.000(1) . .
N1 C18 C23 C24 0.000(1) . .
N3 C3 C4 C5 164.4(4) . .
N3 C3 C4 C5' -166.5(4) . .
N3 C6 C7 C8 179.1(3) . .
N3 C6 C7 C15 1.1(4) . .
N3 C6 C11 C10 -179.4(3) . .
N3 C6 C11 C12 2.3(4) . .
C1 N3 C3 C3 -0.6(3) . 4_575
C1 N3 C3 C4 178.7(3) . .
C1 N3 C6 C7 -101.3(3) . .
C1 N3 C6 C11 79.1(4) . .
C3 N3 C1 Co1 -178.5(2) . .
C3 N3 C1 N3 0.9(4) . 4_575
C3 N3 C6 C7 85.1(3) . .
C3 N3 C6 C11 -94.4(3) . .
C3 C3 C4 C5 -16.4(4) 4_575 .
C3 C3 C4 C5' 12.7(4) 4_575 .
C3 C4 C5 C5 15.7(4) . 4_575
C3 C4 C5' C5' -13.2(4) . 4_575
C5 C4 C5' C5' 92.5(10) . 4_575
C5' C4 C5 C5 -67.7(9) . 4_575
C6 N3 C1 Co1 7.2(5) . .
C6 N3 C1 N3 -173.29(18) . 4_575
C6 N3 C3 C3 173.6(2) . 4_575
C6 N3 C3 C4 -7.1(4) . .
C6 C7 C8 C9 0.8(5) . .
C6 C7 C15 C16 -127.9(3) . .
C6 C7 C15 C17 107.4(3) . .
C6 C11 C12 C13 108.5(3) . .
C6 C11 C12 C14 -126.4(3) . .
C7 C6 C11 C10 1.0(4) . .
C7 C6 C11 C12 -177.3(3) . .
C7 C8 C9 C10 0.0(5) . .
C8 C7 C15 C16 54.1(4) . .
C8 C7 C15 C17 -70.6(4) . .
C8 C9 C10 C11 -0.3(5) . .
C9 C10 C11 C6 -0.1(5) . .
C9 C10 C11 C12 178.2(3) . .
C10 C11 C12 C13 -69.7(4) . .
C10 C11 C12 C14 55.4(4) . .
C11 C6 C7 C8 -1.3(4) . .
C11 C6 C7 C15 -179.4(3) . .
C15 C7 C8 C9 178.9(3) . .
C18 C19 C20 C21 0.000(2) . .
C18 C19 C30 C31 90.0(3) . 4_575
C18 C19 C30 C31 -90.0(3) . .
C18 C23 C24 C25 -89.3(3) . 4_575
C18 C23 C24 C25 89.3(3) . .
C19 C18 C23 C22 0.000(1) . .
C19 C18 C23 C24 180.000(1) . .
C19 C20 C21 C22 0.000(2) . .
C19 C30 C31 C32 -177.5(3) . .
C19 C30 C31 C35 5.4(5) . .
C20 C19 C30 C31 -90.0(3) . 4_575
C20 C19 C30 C31 90.0(3) . .
C20 C21 C22 C23 0.000(2) . .
C21 C22 C23 C18 0.000(1) . .
C21 C22 C23 C24 180.000(1) . .
C22 C23 C24 C25 90.7(3) . 4_575
C22 C23 C24 C25 -90.7(3) . .
C23 C18 C19 C20 0.000(1) . .
C23 C18 C19 C30 180.000(1) . .
C23 C24 C25 C26 179.9(3) . .
C23 C24 C25 C29 -1.9(5) . .
C24 C25 C26 C27 1.0(5) . .
C25 C24 C25 C26 -1.6(6) 4_575 .
C25 C24 C25 C29 176.6(2) 4_575 .
C25 C26 C27 C26 -0.5(6) . 4_575
C25 C26 C27 C28 178.8(4) . .
C29 C25 C26 C27 -177.2(3) . .
C30 C19 C20 C21 180.000(1) . .
C30 C31 C32 C33 -1.2(5) . .
C31 C30 C31 C32 2.6(6) 4_575 .
C31 C30 C31 C35 -174.5(2) 4_575 .
C31 C32 C33 C32 -0.2(6) . 4_575
C31 C32 C33 C34 -178.3(4) . .
C35 C31 C32 C33 175.9(3) . .
