#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:30:25 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045290.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_7045290
loop_
_publ_author_name
'Cook, Brian J.'
'Chen, Chun-Hsing'
'Pink, Maren'
'Caulton, Kenneth G.'
_publ_section_title
;
 Dehydrohalogenation of proton responsive complexes: versatile aggregation
 via pyrazolate pincer ligand arms.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2052
_journal_page_last               2060
_journal_paper_doi               10.1039/c7dt04253a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C138.00 H164 Co5 N30'
_chemical_formula_sum            'C138 H164 Co5 N30'
_chemical_formula_weight         2537.69
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             14-04-14
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.412(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.4116(19)
_cell_length_b                   16.2047(9)
_cell_length_c                   22.1375(11)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    150
_cell_measurement_theta_max      14
_cell_measurement_theta_min      3
_cell_volume                     13629.8(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12068
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         1.366
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5348.002
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9681
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         12018
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.0496745
_refine_ls_shift/su_mean         0.0011523
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1863
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1863
_reflns_limit_h_max              45
_reflns_limit_h_min              -46
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                8061
_reflns_number_total             12068
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.61
_oxford_diffrn_Wilson_scale      1127.41
_oxford_refine_ls_r_factor_ref   0.1044
_oxford_refine_ls_scale          0.037818(5)
_oxford_reflns_number_all        12018
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'mo_14019_0m in C2/c'
_cod_data_source_file            c7dt04253a2.cif
_cod_data_source_block           14019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045287--7045291.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C138.00 H164 Co5 N30'
_cod_database_code               7045290
_iucr_refine_instruction_details_constraints
;
#
# Punched on 14/04/14 at 14:47:42
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CO   (    1 ,X'S,U'S)  UNTIL C    (   12 ) 
CONT C    (   13 ,X'S,U[ISO])  UNTIL C    (   15 ) 
CONT C    (   16 ,X'S,U'S)  UNTIL C    (   54 ) 
CONT C    (   55 ,X'S,U[ISO])  UNTIL C    (  57 ) 
CONT C    (   58 ,X'S,U[ISO])  UNTIL C    (  59 ) 
CONT C    (   60 ,X'S,U'S) 
CONT C    (   61 ,X'S,U[ISO])  UNTIL C    (  63 ) 
CONT C    (   64 ,X'S,U[ISO])  UNTIL C    (  69 ) 
CONT C    (  131 ,X'S,U'S)  UNTIL C    (  571 ) 
CONT C    (  581 ,X'S,U[ISO])  UNTIL C    (  691 ) 
CONT H    (  1 ,X'S) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
SUMFIX PART(1003,OCC) AND PART(1004,OCC) 
SUMFIX PART(1005,OCC) AND PART(1006,OCC) 
SUMFIX PART(1007,OCC) AND PART(1008,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) H   ( 533,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) H   (1313,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) H   (1413,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) H   (1512,X'S) H   (1513,X'S) 
RIDE C   ( 551,X'S) H   (5511,X'S) H   (5512,X'S) H   (5513,X'S) 
RIDE C   ( 561,X'S) H   (5611,X'S) H   (5612,X'S) H   (5613,X'S) 
RIDE C   ( 571,X'S) H   (5711,X'S) H   (5712,X'S) H   (5713,X'S) 
RIDE C   (  581,X'S) H   ( 5811,X'S) 
RIDE C   (  591,X'S) H   ( 5911,X'S) 
RIDE C   (  611,X'S) H   ( 6111,X'S) 
RIDE C   (  621,X'S) H   ( 6211,X'S) 
RIDE C   (  631,X'S) H   ( 6311,X'S) 
RIDE C   ( 641,X'S) H   (6411,X'S) 
RIDE C   ( 671,X'S) H   (6711,X'S) 
RIDE C   ( 681,X'S) H   (6811,X'S) 
RIDE C   ( 691,X'S) H   (6911,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 14/04/14 at 14:47:42
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME 0.01, 0.1 FOR 
CONT C(64) C(65) C(66) C(67) C(68) C(69) AND 
CONT C(641) C(65) C(66) C(671) C(681) C(691) AND 
CONT C(64) C(69) C(68) C(67) C(66) C(65) AND 
CONT C(641) C(691) C(681) C(671) C(66) C(65) AND 
CONT C(58) C(59) C(60) C(61) C(62) C(63) AND 
CONT C(60) C(61) C(62) C(63) C(58) C(59) AND 
CONT C(581) C(591) C(60) C(611) C(621) C(631) AND 
CONT C(60) C(611) C(621) C(631) C(581) C(591) 
PLANAR 0.010000  C(58) C(59) C(60) C(61) C(62) C(63) 
SAME 0.01, 0.1 FOR 
CONT C(12) C(1) C(13) C(14) C(15) AND 
CONT C(12) C(1) C(131) C(141) C(151) AND 
CONT C(12) C(1) C(14) C(15) C(13) AND 
CONT C(12) C(1) C(141) C(151) C(131) AND 
CONT C(54) C(49) C(55) C(56) C(57) AND 
CONT C(54) C(49) C(56) C(57) C(55) AND 
CONT C(54) C(49) C(551) C(561) C(571) AND 
CONT C(54) C(49) C(561) C(571) C(551) 
U(IJ)'S  0.0, 0.010000 = C(32) TO C(33) 
U(IJ)'S  0.0, 0.010000 = C(52) TO C(53) 
RESTRAIN 0.0, 0.01=C(15, U[ISO]) - C(13, U[ISO]) 
RESTRAIN 0.0, 0.01=C(34, U[12]) - C(34, U[13]) 
RESTRAIN 0.0, 0.01=C(141, U[22]) - C(141, U[33]) 
RESTRAIN 0.0, 0.01=C(141, U[13]) - C(141, U[23]) 
RESTRAIN 0.0, 0.01=C(551, U[22]) - C(551, U[33]) 
RESTRAIN 0.0, 0.01=C(561, U[22]) - C(561, U[33]) 
RESTRAIN 0.0, 0.01=C(55, U[ISO]) - C(57, U[ISO]) 
RESTRAIN 0.0, 0.01=C(58, U[ISO]) - C(631, U[ISO]) 
RESTRAIN 0.0, 0.01=C(59, U[ISO]) - C(591, U[ISO]) 
RESTRAIN 0.0, 0.01=C(64, U[ISO]) - C(641, U[ISO]) 
RESTRAIN 0.0, 0.01=C(67, U[ISO]) - C(671, U[ISO]) 
RESTRAIN 0.0, 0.01=C(68, U[ISO]) - C(681, U[ISO]) 
RESTRAIN 0.0, 0.01=C(69, U[ISO]) - C(691, U[ISO]) 
U(IJ)'S  0.0, 0.005000 = C(31) TO C(32) 
U(IJ)'S  0.0, 0.005000 = C(31) TO C(34) 
DISTANCE 1.400000 , 0.007000 = C(60) TO C(61) 
DISTANCE 1.400000 , 0.007000 = C(58) TO C(63) 
DISTANCE 1.400000 , 0.007000 = C(581) TO C(631) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.646085(17) 0.82032(4) 0.35377(3) 0.0338 1.0000 Uani . . . . .
Co2 Co 0.649157(18) 0.98113(4) 0.45942(3) 0.0361 1.0000 Uani . . . . .
Co3 Co 0.5000 0.77805(6) 0.2500 0.0314 1.0000 Uani S T . . .
N1 N 0.59563(11) 0.6600(3) 0.2963(2) 0.0378 1.0000 Uani . . . . .
N2 N 0.62184(10) 0.7148(3) 0.30033(18) 0.0336 1.0000 Uani . . . . .
N3 N 0.67628(11) 0.8020(3) 0.29216(19) 0.0368 1.0000 Uani . . . . .
N4 N 0.68106(10) 0.9215(3) 0.36895(18) 0.0359 1.0000 Uani . . . . .
N5 N 0.68571(11) 0.9897(3) 0.40572(18) 0.0355 1.0000 Uani . . . . .
N6 N 0.66988(11) 0.7854(3) 0.44359(19) 0.0392 1.0000 Uani . . . . .
N7 N 0.66585(11) 0.8520(3) 0.47873(18) 0.0400 1.0000 Uani . . . . .
N8 N 0.66821(11) 0.9699(3) 0.55653(19) 0.0414 1.0000 Uani . . . . .
N9 N 0.64242(11) 1.0987(3) 0.4883(2) 0.0417 1.0000 Uani . . . . .
N10 N 0.63080(12) 1.1717(3) 0.4603(2) 0.0455 1.0000 Uani . . . . .
N11 N 0.60118(11) 0.9384(3) 0.40239(19) 0.0395 1.0000 Uani . . . . .
N12 N 0.60503(10) 0.8970(3) 0.35038(18) 0.0351 1.0000 Uani . . . . .
N13 N 0.54049(10) 0.8229(2) 0.21596(18) 0.0321 1.0000 Uani . . . . .
N14 N 0.48317(10) 0.7326(3) 0.16550(19) 0.0357 1.0000 Uani . . . . .
N15 N 0.45408(11) 0.6926(3) 0.1304(2) 0.0418 1.0000 Uani . . . . .
C1 C 0.59616(11) 0.5982(3) 0.2547(2) 0.0403 1.0000 Uani D . . . .
C2 C 0.62386(13) 0.6167(3) 0.2296(2) 0.0424 1.0000 Uani . . . . .
C3 C 0.63908(13) 0.6880(3) 0.2591(2) 0.0372 1.0000 Uani . . . . .
C4 C 0.67035(13) 0.7344(3) 0.2553(2) 0.0375 1.0000 Uani . . . . .
C5 C 0.69354(15) 0.7128(3) 0.2202(2) 0.0438 1.0000 Uani . . . . .
C6 C 0.72341(15) 0.7605(4) 0.2263(3) 0.0510 1.0000 Uani . . . . .
C7 C 0.72979(15) 0.8285(4) 0.2649(3) 0.0466 1.0000 Uani . . . . .
C8 C 0.70495(13) 0.8493(3) 0.2969(2) 0.0378 1.0000 Uani . . . . .
C9 C 0.70611(13) 0.9199(3) 0.3380(2) 0.0360 1.0000 Uani . . . . .
C10 C 0.72783(13) 0.9888(3) 0.3549(2) 0.0369 1.0000 Uani . . . . .
C11 C 0.71432(13) 1.0313(3) 0.3973(2) 0.0342 1.0000 Uani . . . . .
C12 C 0.57029(10) 0.5276(2) 0.2404(2) 0.0510 1.0000 Uani D . . . .
C13 C 0.5865(3) 0.4518(7) 0.2764(11) 0.099(11) 0.240(12) Uiso D . P 1 3
C14 C 0.5607(6) 0.5088(13) 0.1709(4) 0.15(2) 0.240(12) Uiso D . P 1 3
C15 C 0.5373(4) 0.5505(8) 0.2592(13) 0.093(11) 0.240(12) Uiso D . P 1 3
C16 C 0.72760(13) 1.1130(3) 0.4281(2) 0.0376 1.0000 Uani . . . . .
C17 C 0.76380(15) 1.1314(4) 0.4183(3) 0.0518 1.0000 Uani . . . . .
C18 C 0.73123(15) 1.1118(3) 0.4987(3) 0.0473 1.0000 Uani . . . . .
C19 C 0.70196(17) 1.1821(4) 0.3977(3) 0.0580 1.0000 Uani . . . . .
C20 C 0.68763(14) 0.7252(4) 0.4827(3) 0.0455 1.0000 Uani . . . . .
C21 C 0.69443(14) 0.7546(4) 0.5437(2) 0.0453 1.0000 Uani . . . . .
C22 C 0.68032(14) 0.8330(3) 0.5391(2) 0.0413 1.0000 Uani . . . . .
C23 C 0.68092(14) 0.8992(4) 0.5838(2) 0.0439 1.0000 Uani . . . . .
C24 C 0.69312(18) 0.8931(4) 0.6490(3) 0.0621 1.0000 Uani . . . . .
C25 C 0.69118(19) 0.9638(5) 0.6834(3) 0.0681 1.0000 Uani . . . . .
C26 C 0.67843(17) 1.0365(4) 0.6547(3) 0.0586 1.0000 Uani . . . . .
C27 C 0.66700(14) 1.0393(4) 0.5898(2) 0.0443 1.0000 Uani . . . . .
C28 C 0.65286(14) 1.1107(3) 0.5511(2) 0.0423 1.0000 Uani . . . . .
C29 C 0.64848(15) 1.1924(4) 0.5643(3) 0.0484 1.0000 Uani . . . . .
C30 C 0.63443(15) 1.2293(4) 0.5060(3) 0.0481 1.0000 Uani . . . . .
C31 C 0.70032(19) 0.6453(4) 0.4606(3) 0.0685 1.0000 Uani . U . . .
C32 C 0.7152(2) 0.6642(5) 0.4022(4) 0.0854 1.0000 Uani . U . . .
C33 C 0.6728(3) 0.5896(5) 0.4318(5) 0.1245 1.0000 Uani . U . . .
C34 C 0.7312(2) 0.6149(5) 0.5078(4) 0.0943 1.0000 Uani . U . . .
C35 C 0.62281(17) 1.3172(4) 0.4892(3) 0.0570 1.0000 Uani . . . . .
C36 C 0.6416(2) 1.3518(4) 0.4426(3) 0.0716 1.0000 Uani . . . . .
C37 C 0.58330(19) 1.3174(5) 0.4579(4) 0.0811 1.0000 Uani . . . . .
C38 C 0.6314(2) 1.3701(4) 0.5486(3) 0.0744 1.0000 Uani . . . . .
C39 C 0.56671(14) 0.9586(4) 0.3924(3) 0.0497 1.0000 Uani . . . . .
C40 C 0.54810(14) 0.9320(4) 0.3331(3) 0.0457 1.0000 Uani . . . . .
C41 C 0.57302(12) 0.8949(3) 0.3086(2) 0.0355 1.0000 Uani . . . . .
C42 C 0.56976(12) 0.8657(3) 0.2446(2) 0.0346 1.0000 Uani . . . . .
C43 C 0.59500(13) 0.8857(3) 0.2139(2) 0.0407 1.0000 Uani . . . . .
C44 C 0.59090(14) 0.8598(4) 0.1536(3) 0.0473 1.0000 Uani . . . . .
C45 C 0.56168(14) 0.8147(4) 0.1240(2) 0.0470 1.0000 Uani . . . . .
C46 C 0.53669(13) 0.7971(3) 0.1558(2) 0.0377 1.0000 Uani . . . . .
C47 C 0.50487(13) 0.7503(3) 0.1287(2) 0.0399 1.0000 Uani . . . . .
C48 C 0.48984(15) 0.7223(4) 0.0688(3) 0.0548 1.0000 Uani . . . . .
C49 C 0.45834(12) 0.6867(4) 0.0716(2) 0.0527 1.0000 Uani D . . . .
C50 C 0.55038(16) 0.9995(5) 0.4389(3) 0.0709 1.0000 Uani . . . . .
C51 C 0.5715(2) 0.9797(6) 0.5063(3) 0.0877 1.0000 Uani . . . . .
C52 C 0.5483(2) 1.0912(6) 0.4303(4) 0.1087 1.0000 Uani . U . . .
C53 C 0.51245(19) 0.9677(7) 0.4279(4) 0.1107 1.0000 Uani . U . . .
C54 C 0.42975(11) 0.6526(3) 0.0179(2) 0.0739 1.0000 Uani D . . . .
C55 C 0.3989(4) 0.6246(17) 0.0414(4) 0.115(11) 0.285(14) Uiso D . P 1 5
C56 C 0.4439(3) 0.5794(13) -0.0112(9) 0.110(13) 0.285(14) Uiso D . P 1 5
C57 C 0.4175(6) 0.7186(8) -0.0314(7) 0.127(12) 0.285(14) Uiso D . P 1 5
C58 C 0.6691(3) 0.6642(5) 0.7268(9) 0.107(7) 0.342(18) Uiso D . P 1 7
C59 C 0.6700(2) 0.6119(6) 0.6795(6) 0.099(7) 0.342(18) Uiso D . P 1 7
C60 C 0.68634(15) 0.5373(3) 0.6919(3) 0.0736 1.0000 Uani D . . . .
C61 C 0.7031(2) 0.5164(7) 0.7527(5) 0.092(9) 0.342(18) Uiso D . P 1 7
C62 C 0.7022(3) 0.5682(12) 0.8006(4) 0.094(9) 0.342(18) Uiso D . P 1 7
C63 C 0.6851(4) 0.6417(10) 0.7877(8) 0.079(8) 0.342(18) Uiso D . P 1 7
C64 C 0.6065(4) 0.8593(12) 0.7953(4) 0.108(5) 0.590(16) Uiso D . P 1 2
C65 C 0.6220(2) 0.8963(7) 0.7547(5) 0.141(4) 1.0000 Uiso D . . . .
C66 C 0.6067(3) 0.8932(7) 0.6918(4) 0.153(5) 1.0000 Uiso D . . . .
C67 C 0.5777(4) 0.8459(12) 0.6697(4) 0.164(8) 0.590(16) Uiso D . P 1 2
C68 C 0.5615(5) 0.8095(17) 0.7098(7) 0.229(13) 0.590(16) Uiso D . P 1 2
C69 C 0.5764(6) 0.8151(19) 0.7726(6) 0.224(12) 0.590(16) Uiso D . P 1 2
C131 C 0.5637(3) 0.4951(5) 0.3011(4) 0.1007 0.760(12) Uani D . P 1 4
C141 C 0.58489(19) 0.4588(4) 0.2088(5) 0.0915 0.760(12) Uani D . P 1 4
C151 C 0.53606(16) 0.5566(4) 0.1976(5) 0.0944 0.760(12) Uani D . P 1 4
C551 C 0.4179(3) 0.5701(5) 0.0357(4) 0.1128 0.715(14) Uani D . P 1 6
C561 C 0.4436(2) 0.6425(8) -0.0389(4) 0.1218 0.715(14) Uani D . P 1 6
C571 C 0.39853(19) 0.7116(6) 0.0023(4) 0.0896 0.715(14) Uani D . P 1 6
C581 C 0.6621(3) 0.6708(5) 0.6892(5) 0.080(4) 0.658(18) Uiso D . P 1 8
C591 C 0.6701(3) 0.6040(5) 0.6590(3) 0.076(3) 0.658(18) Uiso D . P 1 8
C611 C 0.6938(3) 0.5374(5) 0.7557(3) 0.085(4) 0.658(18) Uiso D . P 1 8
C621 C 0.6871(4) 0.6055(7) 0.7869(3) 0.098(5) 0.658(18) Uiso D . P 1 8
C631 C 0.6712(3) 0.6716(5) 0.7539(5) 0.081(4) 0.658(18) Uiso D . P 1 8
C641 C 0.6024(4) 0.8883(16) 0.7956(4) 0.123(8) 0.410(16) Uiso D . P 1 1
C671 C 0.5712(4) 0.890(2) 0.6706(5) 0.158(9) 0.410(16) Uiso D . P 1 1
C681 C 0.5510(3) 0.886(3) 0.7113(8) 0.229(13) 0.410(16) Uiso D . P 1 1
C691 C 0.5668(4) 0.885(3) 0.7740(7) 0.221(13) 0.410(16) Uiso D . P 1 1
H1 H 0.5830(15) 0.664(4) 0.322(3) 0.0500 1.0000 Uiso . . . . .
H21 H 0.6311 0.5860 0.1986 0.0506 1.0000 Uiso R . . . .
H51 H 0.6887 0.6669 0.1926 0.0518 1.0000 Uiso R . . . .
H61 H 0.7398 0.7460 0.2034 0.0631 1.0000 Uiso R . . . .
H71 H 0.7507 0.8601 0.2701 0.0580 1.0000 Uiso R . . . .
H101 H 0.7476 1.0035 0.3402 0.0447 1.0000 Uiso R . . . .
H131 H 0.5702 0.4074 0.2673 0.0952 0.240(12) Uiso R . P 1 3
H132 H 0.6080 0.4352 0.2684 0.0952 0.240(12) Uiso R . P 1 3
H133 H 0.5907 0.4669 0.3192 0.0952 0.240(12) Uiso R . P 1 3
H141 H 0.5444 0.4643 0.1619 0.1136 0.240(12) Uiso R . P 1 3
H142 H 0.5823 0.4921 0.1629 0.1136 0.240(12) Uiso R . P 1 3
H143 H 0.5514 0.5546 0.1451 0.1136 0.240(12) Uiso R . P 1 3
H151 H 0.5210 0.5060 0.2501 0.0871 0.240(12) Uiso R . P 1 3
H152 H 0.5414 0.5656 0.3020 0.0871 0.240(12) Uiso R . P 1 3
H153 H 0.5279 0.5963 0.2334 0.0871 0.240(12) Uiso R . P 1 3
H171 H 0.7719 1.1827 0.4376 0.0643 1.0000 Uiso R . . . .
H172 H 0.7798 1.0890 0.4368 0.0643 1.0000 Uiso R . . . .
H173 H 0.7622 1.1346 0.3748 0.0643 1.0000 Uiso R . . . .
H181 H 0.7396 1.1640 0.5159 0.0591 1.0000 Uiso R . . . .
H182 H 0.7474 1.0701 0.5179 0.0591 1.0000 Uiso R . . . .
H183 H 0.7090 1.1010 0.5061 0.0591 1.0000 Uiso R . . . .
H191 H 0.7100 1.2338 0.4164 0.0730 1.0000 Uiso R . . . .
H192 H 0.7007 1.1840 0.3543 0.0730 1.0000 Uiso R . . . .
H193 H 0.6793 1.1706 0.4031 0.0730 1.0000 Uiso R . . . .
H211 H 0.7064 0.7267 0.5811 0.0575 1.0000 Uiso R . . . .
H241 H 0.7026 0.8430 0.6687 0.0764 1.0000 Uiso R . . . .
H251 H 0.6981 0.9618 0.7279 0.0817 1.0000 Uiso R . . . .
H261 H 0.6773 1.0849 0.6784 0.0719 1.0000 Uiso R . . . .
H291 H 0.6541 1.2174 0.6045 0.0587 1.0000 Uiso R . . . .
H321 H 0.7233 0.6147 0.3876 0.1196 1.0000 Uiso R . . . .
H322 H 0.7342 0.7021 0.4145 0.1196 1.0000 Uiso R . . . .
H323 H 0.6971 0.6877 0.3696 0.1196 1.0000 Uiso R . . . .
H331 H 0.6821 0.5407 0.4188 0.1451 1.0000 Uiso R . . . .
H332 H 0.6607 0.5763 0.4624 0.1451 1.0000 Uiso R . . . .
H333 H 0.6569 0.6148 0.3968 0.1451 1.0000 Uiso R . . . .
H341 H 0.7393 0.5647 0.4944 0.1495 1.0000 Uiso R . . . .
H342 H 0.7494 0.6550 0.5146 0.1495 1.0000 Uiso R . . . .
H343 H 0.7247 0.6057 0.5456 0.1495 1.0000 Uiso R . . . .
H361 H 0.6341 1.4070 0.4323 0.0871 1.0000 Uiso R . . . .
H362 H 0.6663 1.3510 0.4610 0.0871 1.0000 Uiso R . . . .
H363 H 0.6361 1.3191 0.4057 0.0871 1.0000 Uiso R . . . .
H371 H 0.5756 1.3722 0.4467 0.1028 1.0000 Uiso R . . . .
H372 H 0.5714 1.2960 0.4865 0.1028 1.0000 Uiso R . . . .
H373 H 0.5783 1.2839 0.4213 0.1028 1.0000 Uiso R . . . .
H381 H 0.6243 1.4256 0.5385 0.0840 1.0000 Uiso R . . . .
H382 H 0.6560 1.3684 0.5673 0.0840 1.0000 Uiso R . . . .
H383 H 0.6193 1.3487 0.5771 0.0840 1.0000 Uiso R . . . .
H401 H 0.5236 0.9380 0.3141 0.0568 1.0000 Uiso R . . . .
H431 H 0.6152 0.9168 0.2347 0.0504 1.0000 Uiso R . . . .
H441 H 0.6081 0.8728 0.1322 0.0590 1.0000 Uiso R . . . .
H451 H 0.5586 0.7958 0.0822 0.0573 1.0000 Uiso R . . . .
H481 H 0.4991 0.7255 0.0335 0.0718 1.0000 Uiso R . . . .
H511 H 0.5612 1.0060 0.5354 0.1173 1.0000 Uiso R . . . .
H512 H 0.5951 0.9986 0.5127 0.1173 1.0000 Uiso R . . . .
H513 H 0.5716 0.9217 0.5124 0.1173 1.0000 Uiso R . . . .
H521 H 0.5375 1.1152 0.4598 0.1259 1.0000 Uiso R . . . .
H522 H 0.5715 1.1124 0.4369 0.1259 1.0000 Uiso R . . . .
H523 H 0.5349 1.1042 0.3890 0.1259 1.0000 Uiso R . . . .
H531 H 0.5013 0.9936 0.4561 0.1264 1.0000 Uiso R . . . .
H532 H 0.4997 0.9799 0.3860 0.1264 1.0000 Uiso R . . . .
H533 H 0.5129 0.9097 0.4343 0.1264 1.0000 Uiso R . . . .
H551 H 0.3809 0.6028 0.0078 0.1463 0.285(14) Uiso R . P 1 5
H552 H 0.3897 0.6685 0.0606 0.1463 0.285(14) Uiso R . P 1 5
H553 H 0.4075 0.5825 0.0714 0.1463 0.285(14) Uiso R . P 1 5
H561 H 0.4258 0.5576 -0.0448 0.1358 0.285(14) Uiso R . P 1 5
H562 H 0.4626 0.5994 -0.0268 0.1358 0.285(14) Uiso R . P 1 5
H563 H 0.4525 0.5372 0.0188 0.1358 0.285(14) Uiso R . P 1 5
H571 H 0.3995 0.6967 -0.0650 0.1641 0.285(14) Uiso R . P 1 5
H572 H 0.4362 0.7386 -0.0471 0.1641 0.285(14) Uiso R . P 1 5
H573 H 0.4083 0.7625 -0.0122 0.1641 0.285(14) Uiso R . P 1 5
H641 H 0.6157 0.8666 0.8392 0.1309 0.590(16) Uiso R . P 1 2
H651 H 0.6448 0.9194 0.7704 0.1841 1.0000 Uiso R . . . .
H661 H 0.6193 0.9171 0.6649 0.1772 1.0000 Uiso R . . . .
H671 H 0.5699 0.8356 0.6259 0.1940 0.590(16) Uiso R . P 1 2
H681 H 0.5420 0.7736 0.6952 0.2392 0.590(16) Uiso R . P 1 2
H691 H 0.5659 0.7884 0.8013 0.2797 0.590(16) Uiso R . P 1 2
H1311 H 0.5474 0.4507 0.2920 0.1272 0.760(12) Uiso R . P 1 4
H1312 H 0.5853 0.4763 0.3280 0.1272 0.760(12) Uiso R . P 1 4
H1313 H 0.5545 0.5382 0.3212 0.1272 0.760(12) Uiso R . P 1 4
H1411 H 0.5686 0.4145 0.1997 0.1192 0.760(12) Uiso R . P 1 4
H1412 H 0.6065 0.4401 0.2357 0.1192 0.760(12) Uiso R . P 1 4
H1413 H 0.5888 0.4789 0.1709 0.1192 0.760(12) Uiso R . P 1 4
H1511 H 0.5198 0.5122 0.1886 0.1243 0.760(12) Uiso R . P 1 4
H1512 H 0.5400 0.5767 0.1597 0.1243 0.760(12) Uiso R . P 1 4
H1513 H 0.5268 0.5997 0.2177 0.1243 0.760(12) Uiso R . P 1 4
H5511 H 0.3998 0.5483 0.0021 0.1451 0.715(14) Uiso R . P 1 6
H5512 H 0.4371 0.5328 0.0459 0.1451 0.715(14) Uiso R . P 1 6
H5513 H 0.4090 0.5777 0.0712 0.1451 0.715(14) Uiso R . P 1 6
H5611 H 0.4255 0.6207 -0.0725 0.1472 0.715(14) Uiso R . P 1 6
H5612 H 0.4512 0.6940 -0.0510 0.1472 0.715(14) Uiso R . P 1 6
H5613 H 0.4628 0.6052 -0.0288 0.1472 0.715(14) Uiso R . P 1 6
H5711 H 0.3805 0.6898 -0.0313 0.0961 0.715(14) Uiso R . P 1 6
H5712 H 0.4062 0.7632 -0.0099 0.0961 0.715(14) Uiso R . P 1 6
H5713 H 0.3897 0.7192 0.0378 0.0961 0.715(14) Uiso R . P 1 6
H6411 H 0.6136 0.8834 0.8391 0.1456 0.410(16) Uiso R . P 1 1
H6711 H 0.5609 0.8833 0.6269 0.1637 0.410(16) Uiso R . P 1 1
H6811 H 0.5262 0.8797 0.6975 0.2212 0.410(16) Uiso R . P 1 1
H6911 H 0.5532 0.8784 0.8033 0.2733 0.410(16) Uiso R . P 1 1
H5911 H 0.6676 0.6019 0.6152 0.1397 0.658(18) Uiso R . P 1 8
H5811 H 0.6492 0.7109 0.6611 0.1509 0.658(18) Uiso R . P 1 8
H6311 H 0.6644 0.7212 0.7703 0.0967 0.658(18) Uiso R . P 1 8
H6211 H 0.6918 0.6095 0.8312 0.1530 0.658(18) Uiso R . P 1 8
H6111 H 0.7064 0.4931 0.7796 0.1073 0.658(18) Uiso R . P 1 8
H591 H 0.6596 0.6179 0.6358 0.1397 0.342(18) Uiso R . P 1 7
H581 H 0.6589 0.7166 0.7138 0.1509 0.342(18) Uiso R . P 1 7
H631 H 0.6832 0.6842 0.8162 0.0967 0.342(18) Uiso R . P 1 7
H621 H 0.7131 0.5587 0.8437 0.1530 0.342(18) Uiso R . P 1 7
H611 H 0.7120 0.4624 0.7634 0.1073 0.342(18) Uiso R . P 1 7
H601 H 0.6881 0.4923 0.6653 0.0863 1.0000 Uiso R . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Co1 N3 . 76.77(16) yes
N2 . Co1 N4 . 151.65(15) yes
N3 . Co1 N4 . 75.49(16) yes
N2 . Co1 N6 . 109.69(16) yes
N3 . Co1 N6 . 114.15(17) yes
N4 . Co1 N6 . 87.07(16) yes
N2 . Co1 N12 . 103.50(16) yes
N3 . Co1 N12 . 131.43(17) yes
N4 . Co1 N12 . 90.61(16) yes
N6 . Co1 N12 . 111.23(17) yes
N5 . Co2 N7 . 87.62(16) yes
N5 . Co2 N8 . 118.36(16) yes
N7 . Co2 N8 . 73.17(17) yes
N5 . Co2 N9 . 106.26(17) yes
N7 . Co2 N9 . 151.65(16) yes
N8 . Co2 N9 . 78.48(18) yes
N5 . Co2 N11 . 109.02(16) yes
N7 . Co2 N11 . 88.72(16) yes
N8 . Co2 N11 . 127.76(17) yes
N9 . Co2 N11 . 108.96(17) yes
N13 6_655 Co3 N14 6_655 83.23(16) yes
N13 6_655 Co3 N13 . 138.9(2) yes
N14 6_655 Co3 N13 . 112.48(16) yes
N13 6_655 Co3 N14 . 112.48(16) yes
N14 6_655 Co3 N14 . 135.7(3) yes
N13 . Co3 N14 . 83.23(16) yes
N2 . N1 C1 . 112.3(4) yes
N2 . N1 H1 . 118(4) no
C1 . N1 H1 . 129(4) no
Co1 . N2 N1 . 141.3(3) yes
Co1 . N2 C3 . 113.5(3) yes
N1 . N2 C3 . 105.0(4) yes
Co1 . N3 C4 . 118.8(3) yes
Co1 . N3 C8 . 119.1(3) yes
C4 . N3 C8 . 121.1(4) yes
Co1 . N4 N5 . 135.0(3) yes
Co1 . N4 C9 . 116.2(3) yes
N5 . N4 C9 . 108.7(4) yes
Co2 . N5 N4 . 106.4(3) yes
Co2 . N5 C11 . 145.4(3) yes
N4 . N5 C11 . 107.7(4) yes
Co1 . N6 N7 . 104.1(3) yes
Co1 . N6 C20 . 147.2(4) yes
N7 . N6 C20 . 108.7(4) yes
Co2 . N7 N6 . 135.7(3) yes
Co2 . N7 C22 . 115.9(3) yes
N6 . N7 C22 . 107.7(4) yes
Co2 . N8 C23 . 122.1(4) yes
Co2 . N8 C27 . 115.7(4) yes
C23 . N8 C27 . 122.2(4) yes
Co2 . N9 N10 . 136.3(3) yes
Co2 . N9 C28 . 115.1(4) yes
N10 . N9 C28 . 108.6(4) yes
N9 . N10 C30 . 107.6(4) yes
Co2 . N11 N12 . 112.6(3) yes
Co2 . N11 C39 . 136.3(4) yes
N12 . N11 C39 . 108.1(4) yes
Co1 . N12 N11 . 122.2(3) yes
Co1 . N12 C41 . 126.9(3) yes
N11 . N12 C41 . 107.1(4) yes
Co3 . N13 C42 . 130.8(3) yes
Co3 . N13 C46 . 110.7(3) yes
C42 . N13 C46 . 118.3(4) yes
Co3 . N14 N15 . 138.0(3) yes
Co3 . N14 C47 . 112.7(3) yes
N15 . N14 C47 . 109.0(4) yes
N14 . N15 C49 . 106.2(4) yes
N1 . C1 C2 . 105.6(4) yes
N1 . C1 C12 . 124.6(4) yes
C2 . C1 C12 . 129.8(4) yes
C1 . C2 C3 . 106.2(5) yes
C1 . C2 H21 . 126.7 no
C3 . C2 H21 . 127.1 no
C2 . C3 N2 . 110.9(5) yes
C2 . C3 C4 . 131.8(5) yes
N2 . C3 C4 . 117.3(4) yes
C3 . C4 N3 . 113.2(4) yes
C3 . C4 C5 . 126.2(5) yes
N3 . C4 C5 . 120.5(5) yes
C4 . C5 C6 . 118.2(5) yes
C4 . C5 H51 . 120.5 no
C6 . C5 H51 . 121.3 no
C5 . C6 C7 . 121.2(5) yes
C5 . C6 H61 . 119.3 no
C7 . C6 H61 . 119.5 no
C6 . C7 C8 . 118.2(5) yes
C6 . C7 H71 . 121.2 no
C8 . C7 H71 . 120.6 no
C7 . C8 N3 . 120.7(5) yes
C7 . C8 C9 . 126.8(5) yes
N3 . C8 C9 . 112.6(4) yes
C8 . C9 N4 . 115.4(4) yes
C8 . C9 C10 . 135.4(5) yes
N4 . C9 C10 . 109.2(4) yes
C9 . C10 C11 . 105.1(4) yes
C9 . C10 H101 . 127.5 no
C11 . C10 H101 . 127.4 no
C10 . C11 N5 . 109.2(4) yes
C10 . C11 C16 . 126.3(5) yes
N5 . C11 C16 . 124.5(4) yes
C1 . C12 C13 . 109.74(7) yes
C1 . C12 C14 . 109.75(7) yes
C13 . C12 C14 . 109.18(7) yes
C1 . C12 C15 . 109.77(7) yes
C13 . C12 C15 . 109.20(7) yes
C14 . C12 C15 . 109.19(7) yes
C1 . C12 C131 . 109.80(6) yes
C1 . C12 C141 . 109.76(6) yes
C131 . C12 C141 . 109.18(6) yes
C1 . C12 C151 . 109.74(6) yes
C131 . C12 C151 . 109.16(7) yes
C141 . C12 C151 . 109.18(7) yes
C12 . C13 H131 . 109.6 no
C12 . C13 H132 . 114.0 no
H131 . C13 H132 . 109.5 no
C12 . C13 H133 . 104.7 no
H131 . C13 H133 . 109.5 no
H132 . C13 H133 . 109.5 no
C12 . C14 H141 . 109.7 no
C12 . C14 H142 . 104.7 no
H141 . C14 H142 . 109.5 no
C12 . C14 H143 . 113.9 no
H141 . C14 H143 . 109.5 no
H142 . C14 H143 . 109.5 no
C12 . C15 H151 . 109.8 no
C12 . C15 H152 . 113.9 no
H151 . C15 H152 . 109.5 no
C12 . C15 H153 . 104.6 no
H151 . C15 H153 . 109.5 no
H152 . C15 H153 . 109.5 no
C11 . C16 C17 . 109.3(4) yes
C11 . C16 C18 . 112.0(4) yes
C17 . C16 C18 . 108.1(4) yes
C11 . C16 C19 . 109.3(4) yes
C17 . C16 C19 . 109.0(5) yes
C18 . C16 C19 . 109.1(5) yes
C16 . C17 H171 . 108.7 no
C16 . C17 H172 . 109.7 no
H171 . C17 H172 . 109.5 no
C16 . C17 H173 . 110.0 no
H171 . C17 H173 . 109.5 no
H172 . C17 H173 . 109.5 no
C16 . C18 H181 . 109.0 no
C16 . C18 H182 . 109.6 no
H181 . C18 H182 . 109.5 no
C16 . C18 H183 . 109.8 no
H181 . C18 H183 . 109.5 no
H182 . C18 H183 . 109.5 no
C16 . C19 H191 . 110.3 no
C16 . C19 H192 . 108.6 no
H191 . C19 H192 . 109.5 no
C16 . C19 H193 . 109.4 no
H191 . C19 H193 . 109.5 no
H192 . C19 H193 . 109.5 no
N6 . C20 C21 . 107.8(5) yes
N6 . C20 C31 . 124.3(5) yes
C21 . C20 C31 . 127.6(5) yes
C20 . C21 C22 . 105.8(5) yes
C20 . C21 H211 . 127.3 no
C22 . C21 H211 . 126.9 no
C21 . C22 N7 . 110.0(5) yes
C21 . C22 C23 . 134.0(5) yes
N7 . C22 C23 . 115.7(5) yes
C22 . C23 N8 . 113.0(4) yes
C22 . C23 C24 . 126.1(6) yes
N8 . C23 C24 . 120.9(5) yes
C23 . C24 C25 . 117.0(6) yes
C23 . C24 H241 . 121.3 no
C25 . C24 H241 . 121.7 no
C24 . C25 C26 . 121.5(6) yes
C24 . C25 H251 . 119.9 no
C26 . C25 H251 . 118.6 no
C25 . C26 C27 . 119.1(6) yes
C25 . C26 H261 . 121.2 no
C27 . C26 H261 . 119.6 no
C26 . C27 N8 . 119.2(6) yes
C26 . C27 C28 . 127.0(5) yes
N8 . C27 C28 . 113.7(4) yes
C27 . C28 N9 . 117.0(5) yes
C27 . C28 C29 . 133.5(5) yes
N9 . C28 C29 . 109.5(5) yes
C28 . C29 C30 . 104.9(5) yes
C28 . C29 H291 . 126.8 no
C30 . C29 H291 . 128.3 no
C29 . C30 N10 . 109.5(5) yes
C29 . C30 C35 . 130.6(5) yes
N10 . C30 C35 . 119.9(5) yes
C20 . C31 C32 . 108.8(6) yes
C20 . C31 C33 . 114.1(6) yes
C32 . C31 C33 . 99.2(7) yes
C20 . C31 C34 . 110.0(6) yes
C32 . C31 C34 . 103.3(7) yes
C33 . C31 C34 . 119.8(7) yes
C31 . C32 H321 . 110.2 no
C31 . C32 H322 . 108.9 no
H321 . C32 H322 . 109.5 no
C31 . C32 H323 . 109.3 no
H321 . C32 H323 . 109.5 no
H322 . C32 H323 . 109.5 no
C31 . C33 H331 . 110.8 no
C31 . C33 H332 . 106.9 no
H331 . C33 H332 . 109.5 no
C31 . C33 H333 . 110.7 no
H331 . C33 H333 . 109.5 no
H332 . C33 H333 . 109.5 no
C31 . C34 H341 . 110.6 no
C31 . C34 H342 . 109.4 no
H341 . C34 H342 . 109.5 no
C31 . C34 H343 . 108.4 no
H341 . C34 H343 . 109.5 no
H342 . C34 H343 . 109.5 no
C30 . C35 C36 . 110.1(5) yes
C30 . C35 C37 . 108.6(5) yes
C36 . C35 C37 . 108.1(6) yes
C30 . C35 C38 . 109.5(5) yes
C36 . C35 C38 . 109.9(6) yes
C37 . C35 C38 . 110.8(6) yes
C35 . C36 H361 . 109.4 no
C35 . C36 H362 . 109.3 no
H361 . C36 H362 . 109.5 no
C35 . C36 H363 . 109.7 no
H361 . C36 H363 . 109.5 no
H362 . C36 H363 . 109.5 no
C35 . C37 H371 . 109.7 no
C35 . C37 H372 . 108.8 no
H371 . C37 H372 . 109.5 no
C35 . C37 H373 . 109.9 no
H371 . C37 H373 . 109.5 no
H372 . C37 H373 . 109.5 no
C35 . C38 H381 . 110.1 no
C35 . C38 H382 . 108.9 no
H381 . C38 H382 . 109.5 no
C35 . C38 H383 . 109.3 no
H381 . C38 H383 . 109.5 no
H382 . C38 H383 . 109.5 no
N11 . C39 C40 . 109.4(5) yes
N11 . C39 C50 . 125.9(5) yes
C40 . C39 C50 . 124.6(5) yes
C39 . C40 C41 . 104.7(5) yes
C39 . C40 H401 . 127.3 no
C41 . C40 H401 . 127.9 no
C40 . C41 N12 . 110.6(4) yes
C40 . C41 C42 . 129.2(4) yes
N12 . C41 C42 . 119.7(4) yes
C41 . C42 N13 . 117.6(4) yes
C41 . C42 C43 . 120.6(4) yes
N13 . C42 C43 . 121.6(5) yes
C42 . C43 C44 . 119.6(5) yes
C42 . C43 H431 . 120.2 no
C44 . C43 H431 . 120.2 no
C43 . C44 C45 . 119.7(5) yes
C43 . C44 H441 . 120.3 no
C45 . C44 H441 . 120.0 no
C44 . C45 C46 . 119.0(5) yes
C44 . C45 H451 . 120.7 no
C46 . C45 H451 . 120.2 no
C45 . C46 N13 . 121.7(5) yes
C45 . C46 C47 . 123.4(5) yes
N13 . C46 C47 . 114.9(4) yes
C46 . C47 N14 . 118.4(4) yes
C46 . C47 C48 . 132.3(5) yes
N14 . C47 C48 . 109.2(5) yes
C47 . C48 C49 . 104.8(5) yes
C47 . C48 H481 . 127.9 no
C49 . C48 H481 . 127.3 no
C48 . C49 N15 . 110.7(4) yes
C48 . C49 C54 . 127.4(4) yes
N15 . C49 C54 . 121.6(4) yes
C39 . C50 C51 . 110.6(6) yes
C39 . C50 C52 . 111.7(7) yes
C51 . C50 C52 . 109.1(6) yes
C39 . C50 C53 . 108.6(5) yes
C51 . C50 C53 . 109.7(7) yes
C52 . C50 C53 . 107.1(7) yes
C50 . C51 H511 . 110.1 no
C50 . C51 H512 . 109.4 no
H511 . C51 H512 . 109.5 no
C50 . C51 H513 . 108.9 no
H511 . C51 H513 . 109.5 no
H512 . C51 H513 . 109.5 no
C50 . C52 H521 . 109.8 no
C50 . C52 H522 . 108.7 no
H521 . C52 H522 . 109.5 no
C50 . C52 H523 . 109.9 no
H521 . C52 H523 . 109.5 no
H522 . C52 H523 . 109.5 no
C50 . C53 H531 . 110.3 no
C50 . C53 H532 . 108.9 no
H531 . C53 H532 . 109.5 no
C50 . C53 H533 . 109.2 no
H531 . C53 H533 . 109.5 no
H532 . C53 H533 . 109.5 no
C49 . C54 C55 . 109.77(7) yes
C49 . C54 C56 . 109.74(7) yes
C55 . C54 C56 . 109.18(7) yes
C49 . C54 C57 . 109.76(7) yes
C55 . C54 C57 . 109.19(7) yes
C56 . C54 C57 . 109.18(7) yes
C49 . C54 C551 . 109.76(6) yes
C49 . C54 C561 . 109.77(6) yes
C551 . C54 C561 . 109.22(7) yes
C49 . C54 C571 . 109.73(6) yes
C551 . C54 C571 . 109.17(7) yes
C561 . C54 C571 . 109.17(7) yes
C54 . C55 H551 . 110.1 no
C54 . C55 H552 . 111.6 no
H551 . C55 H552 . 109.5 no
C54 . C55 H553 . 106.6 no
H551 . C55 H553 . 109.5 no
H552 . C55 H553 . 109.5 no
C54 . C56 H561 . 109.8 no
C54 . C56 H562 . 107.0 no
H561 . C56 H562 . 109.5 no
C54 . C56 H563 . 111.6 no
H561 . C56 H563 . 109.5 no
H562 . C56 H563 . 109.5 no
C54 . C57 H571 . 109.3 no
C54 . C57 H572 . 112.0 no
H571 . C57 H572 . 109.5 no
C54 . C57 H573 . 107.1 no
H571 . C57 H573 . 109.5 no
H572 . C57 H573 . 109.5 no
C59 . C58 C63 . 119.42(6) yes
C59 . C58 H581 . 114.9 no
C63 . C58 H581 . 125.4 no
C58 . C59 C60 . 120.58(6) yes
C58 . C59 H591 . 129.1 no
C60 . C59 H591 . 110.3 no
C59 . C60 C61 . 119.45(6) yes
C59 . C60 H601 . 131.6 no
C61 . C60 H601 . 108.9 no
C591 . C60 C611 . 119.44(7) yes
C591 . C60 H601 . 112.3 no
C611 . C60 H601 . 127.7 no
C60 . C61 C62 . 120.55(6) yes
C60 . C61 H611 . 121.2 no
C62 . C61 H611 . 117.4 no
C61 . C62 C63 . 119.40(6) yes
C61 . C62 H621 . 125.9 no
C63 . C62 H621 . 114.6 no
C58 . C63 C62 . 120.55(6) yes
C58 . C63 H631 . 111.1 no
C62 . C63 H631 . 128.3 no
C65 . C64 C69 . 119.40(7) yes
C65 . C64 H641 . 120.5 no
C69 . C64 H641 . 120.0 no
C66 . C65 C641 . 120.54(7) yes
C66 . C65 H651 . 120.4 no
C641 . C65 H651 . 116.7 no
C64 . C65 C66 . 120.51(7) yes
C64 . C65 H651 . 118.8 no
C66 . C65 H651 . 120.4 no
C65 . C66 C671 . 119.36(7) yes
C65 . C66 H661 . 117.6 no
C671 . C66 H661 . 117.5 no
C65 . C66 C67 . 119.35(7) yes
C65 . C66 H661 . 117.6 no
C67 . C66 H661 . 122.2 no
C66 . C67 C68 . 120.47(7) yes
C66 . C67 H671 . 118.9 no
C68 . C67 H671 . 120.5 no
C67 . C68 C69 . 119.34(7) yes
C67 . C68 H681 . 121.4 no
C69 . C68 H681 . 118.6 no
C64 . C69 C68 . 120.52(7) yes
C64 . C69 H691 . 119.1 no
C68 . C69 H691 . 120.4 no
C12 . C131 H1311 . 109.7 no
C12 . C131 H1312 . 109.2 no
H1311 . C131 H1312 . 109.5 no
C12 . C131 H1313 . 109.5 no
H1311 . C131 H1313 . 109.5 no
H1312 . C131 H1313 . 109.5 no
C12 . C141 H1411 . 109.7 no
C12 . C141 H1412 . 109.6 no
H1411 . C141 H1412 . 109.5 no
C12 . C141 H1413 . 109.2 no
H1411 . C141 H1413 . 109.5 no
H1412 . C141 H1413 . 109.5 no
C12 . C151 H1511 . 109.8 no
C12 . C151 H1512 . 109.5 no
H1511 . C151 H1512 . 109.5 no
C12 . C151 H1513 . 109.1 no
H1511 . C151 H1513 . 109.5 no
H1512 . C151 H1513 . 109.5 no
C54 . C551 H5511 . 110.2 no
C54 . C551 H5512 . 110.1 no
H5511 . C551 H5512 . 109.5 no
C54 . C551 H5513 . 108.1 no
H5511 . C551 H5513 . 109.5 no
H5512 . C551 H5513 . 109.5 no
C54 . C561 H5611 . 109.4 no
C54 . C561 H5612 . 110.6 no
H5611 . C561 H5612 . 109.5 no
C54 . C561 H5613 . 108.4 no
H5611 . C561 H5613 . 109.5 no
H5612 . C561 H5613 . 109.5 no
C54 . C571 H5711 . 109.6 no
C54 . C571 H5712 . 108.6 no
H5711 . C571 H5712 . 109.5 no
C54 . C571 H5713 . 110.2 no
H5711 . C571 H5713 . 109.5 no
H5712 . C571 H5713 . 109.5 no
C591 . C581 C631 . 119.39(7) yes
C591 . C581 H5811 . 112.2 no
C631 . C581 H5811 . 128.3 no
C60 . C591 C581 . 120.56(7) yes
C60 . C591 H5911 . 115.1 no
C581 . C591 H5911 . 124.0 no
C60 . C611 C621 . 120.58(7) yes
C60 . C611 H6111 . 120.7 no
C621 . C611 H6111 . 118.2 no
C611 . C621 C631 . 119.39(7) yes
C611 . C621 H6211 . 124.4 no
C631 . C621 H6211 . 116.1 no
C581 . C631 C621 . 120.51(7) yes
C581 . C631 H6311 . 112.6 no
C621 . C631 H6311 . 126.9 no
C65 . C641 C691 . 119.42(7) yes
C65 . C641 H6411 . 119.7 no
C691 . C641 H6411 . 120.9 no
C66 . C671 C681 . 120.48(7) yes
C66 . C671 H6711 . 118.9 no
C681 . C671 H6711 . 120.2 no
C671 . C681 C691 . 119.36(7) yes
C671 . C681 H6811 . 121.8 no
C691 . C681 H6811 . 118.6 no
C681 . C691 C641 . 120.54(7) yes
C681 . C691 H6911 . 120.7 no
C641 . C691 H6911 . 118.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N2 . 2.153(4) yes
Co1 N3 . 2.056(4) yes
Co1 N4 . 2.111(4) yes
Co1 N6 . 2.040(4) yes
Co1 N12 . 2.026(4) yes
Co2 N5 . 2.102(4) yes
Co2 N7 . 2.202(5) yes
Co2 N8 . 2.088(4) yes
Co2 N9 . 2.050(5) yes
Co2 N11 . 2.093(4) yes
Co3 N13 6_655 2.069(4) yes
Co3 N14 6_655 1.955(4) yes
Co3 N13 . 2.069(4) yes
Co3 N14 . 1.955(4) yes
N1 N2 . 1.348(6) yes
N1 C1 . 1.364(6) yes
N1 H1 . 0.86(6) no
N2 C3 . 1.346(6) yes
N3 C4 . 1.348(6) yes
N3 C8 . 1.347(6) yes
N4 N5 . 1.356(6) yes
N4 C9 . 1.344(6) yes
N5 C11 . 1.367(6) yes
N6 N7 . 1.364(6) yes
N6 C20 . 1.366(7) yes
N7 C22 . 1.341(6) yes
N8 C23 . 1.329(7) yes
N8 C27 . 1.352(7) yes
N9 N10 . 1.357(6) yes
N9 C28 . 1.354(6) yes
N10 C30 . 1.356(7) yes
N11 N12 . 1.375(6) yes
N11 C39 . 1.358(7) yes
N12 C41 . 1.352(6) yes
N13 C42 . 1.352(6) yes
N13 C46 . 1.365(6) yes
N14 N15 . 1.365(5) yes
N14 C47 . 1.359(6) yes
N15 C49 . 1.359(6) yes
C1 C2 . 1.383(7) yes
C1 C12 . 1.510(4) yes
C2 C3 . 1.385(7) yes
C2 H21 . 0.950 no
C3 C4 . 1.465(7) yes
C4 C5 . 1.392(7) yes
C5 C6 . 1.384(8) yes
C5 H51 . 0.950 no
C6 C7 . 1.375(8) yes
C6 H61 . 0.950 no
C7 C8 . 1.395(7) yes
C7 H71 . 0.950 no
C8 C9 . 1.454(7) yes
C9 C10 . 1.396(7) yes
C10 C11 . 1.381(7) yes
C10 H101 . 0.950 no
C11 C16 . 1.517(7) yes
C12 C13 . 1.511(7) yes
C12 C14 . 1.515(7) yes
C12 C15 . 1.513(7) yes
C12 C131 . 1.529(6) yes
C12 C141 . 1.508(6) yes
C12 C151 . 1.503(6) yes
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C13 H133 . 0.950 no
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C14 H143 . 0.950 no
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C15 H153 . 0.950 no
C16 C17 . 1.529(7) yes
C16 C18 . 1.531(7) yes
C16 C19 . 1.538(8) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C17 H173 . 0.950 no
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C18 H183 . 0.950 no
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C19 H193 . 0.950 no
C20 C21 . 1.390(7) yes
C20 C31 . 1.515(9) yes
C21 C22 . 1.379(8) yes
C21 H211 . 0.950 no
C22 C23 . 1.456(7) yes
C23 C24 . 1.400(8) yes
C24 C25 . 1.389(9) yes
C24 H241 . 0.950 no
C25 C26 . 1.370(9) yes
C25 H251 . 0.950 no
C26 C27 . 1.388(8) yes
C26 H261 . 0.950 no
C27 C28 . 1.458(8) yes
C28 C29 . 1.377(8) yes
C29 C30 . 1.396(8) yes
C29 H291 . 0.950 no
C30 C35 . 1.513(8) yes
C31 C32 . 1.585(11) yes
C31 C33 . 1.425(10) yes
C31 C34 . 1.461(9) yes
C32 H321 . 0.950 no
C32 H322 . 0.950 no
C32 H323 . 0.950 no
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C33 H333 . 0.950 no
C34 H341 . 0.950 no
C34 H342 . 0.950 no
C34 H343 . 0.950 no
C35 C36 . 1.527(9) yes
C35 C37 . 1.527(9) yes
C35 C38 . 1.529(9) yes
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C36 H363 . 0.950 no
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C37 H373 . 0.950 no
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C38 H383 . 0.950 no
C39 C40 . 1.391(8) yes
C39 C50 . 1.505(8) yes
C40 C41 . 1.380(7) yes
C40 H401 . 0.950 no
C41 C42 . 1.466(7) yes
C42 C43 . 1.385(7) yes
C43 C44 . 1.367(8) yes
C43 H431 . 0.950 no
C44 C45 . 1.374(8) yes
C44 H441 . 0.950 no
C45 C46 . 1.384(7) yes
C45 H451 . 0.950 no
C46 C47 . 1.452(7) yes
C47 C48 . 1.377(7) yes
C48 C49 . 1.385(8) yes
C48 H481 . 0.950 no
C49 C54 . 1.509(4) yes
C50 C51 . 1.537(11) yes
C50 C52 . 1.498(12) yes
C50 C53 . 1.538(9) yes
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C51 H513 . 0.950 no
C52 H521 . 0.950 no
C52 H522 . 0.950 no
C52 H523 . 0.950 no
C53 H531 . 0.950 no
C53 H532 . 0.950 no
C53 H533 . 0.950 no
C54 C55 . 1.513(7) yes
C54 C56 . 1.524(7) yes
C54 C57 . 1.512(7) yes
C54 C551 . 1.504(6) yes
C54 C561 . 1.506(6) yes
C54 C571 . 1.524(6) yes
C55 H551 . 0.950 no
C55 H552 . 0.950 no
C55 H553 . 0.950 no
C56 H561 . 0.950 no
C56 H562 . 0.950 no
C56 H563 . 0.950 no
C57 H571 . 0.950 no
C57 H572 . 0.950 no
C57 H573 . 0.950 no
C58 C59 . 1.354(6) yes
C58 C63 . 1.379(4) yes
C58 H581 . 0.950 no
C59 C60 . 1.364(6) yes
C59 H591 . 0.950 no
C60 C61 . 1.375(4) yes
C60 H601 . 0.950 no
C60 C591 . 1.364(5) yes
C60 C611 . 1.365(5) yes
C60 H601 . 0.950 no
C61 C62 . 1.358(6) yes
C61 H611 . 0.950 no
C62 C63 . 1.362(6) yes
C62 H621 . 0.950 no
C63 H631 . 0.950 no
C64 C65 . 1.352(6) yes
C64 C69 . 1.363(6) yes
C64 H641 . 0.950 no
C65 C66 . 1.364(4) yes
C65 C641 . 1.345(6) yes
C65 H651 . 0.950 no
C65 C66 . 1.364(4) yes
C65 H651 . 0.950 no
C66 C671 . 1.354(6) yes
C66 H661 . 0.950 no
C66 C67 . 1.355(6) yes
C66 H661 . 0.950 no
C67 C68 . 1.359(6) yes
C67 H671 . 0.950 no
C68 C69 . 1.359(6) yes
C68 H681 . 0.950 no
C69 H691 . 0.950 no
C131 H1311 . 0.950 no
C131 H1312 . 0.950 no
C131 H1313 . 0.950 no
C141 H1411 . 0.950 no
C141 H1412 . 0.950 no
C141 H1413 . 0.950 no
C151 H1511 . 0.950 no
C151 H1512 . 0.950 no
C151 H1513 . 0.950 no
C551 H5511 . 0.950 no
C551 H5512 . 0.950 no
C551 H5513 . 0.950 no
C561 H5611 . 0.950 no
C561 H5612 . 0.950 no
C561 H5613 . 0.950 no
C571 H5711 . 0.950 no
C571 H5712 . 0.950 no
C571 H5713 . 0.950 no
C581 C591 . 1.353(5) yes
C581 C631 . 1.380(4) yes
C581 H5811 . 0.950 no
C591 H5911 . 0.950 no
C611 C621 . 1.365(5) yes
C611 H6111 . 0.950 no
C621 C631 . 1.352(5) yes
C621 H6211 . 0.950 no
C631 H6311 . 0.950 no
C641 C691 . 1.358(6) yes
C641 H6411 . 0.950 no
C671 C681 . 1.354(6) yes
C671 H6711 . 0.950 no
C681 C691 . 1.360(6) yes
C681 H6811 . 0.950 no
C691 H6911 . 0.950 no
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_publ_flag
N3 Co1 N2 N1 177.7(6) no
N3 Co1 N2 C3 4.2(3) no
N4 Co1 N2 N1 -170.3(5) no
N4 Co1 N2 C3 16.3(6) no
N6 Co1 N2 N1 66.4(6) no
N6 Co1 N2 C3 -107.0(3) no
N12 Co1 N2 N1 -52.4(6) no
N12 Co1 N2 C3 134.2(3) no
N2 Co1 N3 C4 -6.7(4) no
N2 Co1 N3 C8 -175.6(4) no
N4 Co1 N3 C4 179.2(4) no
N4 Co1 N3 C8 10.3(4) no
N6 Co1 N3 C4 99.2(4) no
N6 Co1 N3 C8 -69.7(4) no
N12 Co1 N3 C4 -103.1(4) no
N12 Co1 N3 C8 88.0(4) no
N2 Co1 N4 N5 165.0(4) no
N2 Co1 N4 C9 -18.1(6) no
N3 Co1 N4 N5 177.2(5) no
N3 Co1 N4 C9 -6.0(3) no
N6 Co1 N4 N5 -66.9(5) no
N6 Co1 N4 C9 109.9(4) no
N12 Co1 N4 N5 44.3(5) no
N12 Co1 N4 C9 -138.9(4) no
N2 Co1 N6 N7 -146.1(3) no
N2 Co1 N6 C20 33.7(8) no
N3 Co1 N6 N7 130.0(3) no
N3 Co1 N6 C20 -50.3(8) no
N4 Co1 N6 N7 57.3(3) no
N4 Co1 N6 C20 -122.9(7) no
N12 Co1 N6 N7 -32.2(4) no
N12 Co1 N6 C20 147.6(7) no
N2 Co1 N12 N11 136.0(4) no
N2 Co1 N12 C41 -19.4(4) no
N3 Co1 N12 N11 -139.9(4) no
N3 Co1 N12 C41 64.8(5) no
N4 Co1 N12 N11 -68.9(4) no
N4 Co1 N12 C41 135.8(4) no
N6 Co1 N12 N11 18.2(4) no
N6 Co1 N12 C41 -137.1(4) no
N7 Co2 N5 N4 46.4(3) no
N7 Co2 N5 C11 -123.7(6) no
N8 Co2 N5 N4 115.8(3) no
N8 Co2 N5 C11 -54.3(7) no
N9 Co2 N5 N4 -158.7(3) no
N9 Co2 N5 C11 31.2(6) no
N11 Co2 N5 N4 -41.4(3) no
N11 Co2 N5 C11 148.5(6) no
N5 Co2 N7 N6 -50.8(5) no
N5 Co2 N7 C22 118.1(4) no
N8 Co2 N7 N6 -171.4(5) no
N8 Co2 N7 C22 -2.5(4) no
N9 Co2 N7 N6 -171.6(4) no
N9 Co2 N7 C22 -2.8(6) no
N11 Co2 N7 N6 58.3(5) no
N11 Co2 N7 C22 -132.8(4) no
N5 Co2 N8 C23 -76.7(5) no
N5 Co2 N8 C27 102.8(4) no
N7 Co2 N8 C23 1.0(4) no
N7 Co2 N8 C27 -179.5(4) no
N9 Co2 N8 C23 -179.2(5) no
N9 Co2 N8 C27 0.4(4) no
N11 Co2 N8 C23 75.7(5) no
N11 Co2 N8 C27 -104.8(4) no
N5 Co2 N9 N10 61.1(5) no
N5 Co2 N9 C28 -116.3(4) no
N7 Co2 N9 N10 177.8(4) no
N7 Co2 N9 C28 0.4(6) no
N8 Co2 N9 N10 177.6(5) no
N8 Co2 N9 C28 0.2(4) no
N11 Co2 N9 N10 -56.2(5) no
N11 Co2 N9 C28 126.4(4) no
N5 Co2 N11 N12 21.8(4) no
N5 Co2 N11 C39 -135.2(6) no
N7 Co2 N11 N12 -65.3(4) no
N7 Co2 N11 C39 137.8(6) no
N8 Co2 N11 N12 -132.7(3) no
N8 Co2 N11 C39 70.4(6) no
N9 Co2 N11 N12 137.4(3) no
N9 Co2 N11 C39 -19.6(6) no
N14 Co3 N13 C42 -176.9(4) no
N14 Co3 N13 C46 -2.7(3) no
N13 Co3 N14 N15 -172.8(6) no
N13 Co3 N14 C47 0.8(4) no
C1 N1 N2 Co1 -172.5(4) no
C1 N1 N2 C3 1.3(5) no
N2 N1 C1 C2 -1.8(5) no
N2 N1 C1 C12 179.6(4) no
Co1 N2 C3 C2 175.5(3) no
Co1 N2 C3 C4 -1.6(5) no
N1 N2 C3 C2 -0.2(5) no
N1 N2 C3 C4 -177.4(4) no
Co1 N3 C4 C3 7.8(5) no
Co1 N3 C4 C5 -169.9(3) no
C8 N3 C4 C3 176.4(4) no
C8 N3 C4 C5 -1.2(7) no
Co1 N3 C8 C7 167.1(4) no
Co1 N3 C8 C9 -12.4(5) no
C4 N3 C8 C7 -1.6(7) no
C4 N3 C8 C9 178.9(4) no
Co1 N4 N5 Co2 2.9(5) no
Co1 N4 N5 C11 177.0(4) no
C9 N4 N5 Co2 -174.1(3) no
C9 N4 N5 C11 0.0(5) no
Co1 N4 C9 C8 1.6(5) no
Co1 N4 C9 C10 -177.6(3) no
N5 N4 C9 C8 179.2(4) no
N5 N4 C9 C10 0.1(5) no
Co2 N5 C11 C10 169.9(5) no
Co2 N5 C11 C16 -12.5(9) no
N4 N5 C11 C10 -0.1(5) no
N4 N5 C11 C16 177.5(4) no
Co1 N6 N7 Co2 -11.8(6) no
Co1 N6 N7 C22 178.7(3) no
C20 N6 N7 Co2 168.4(4) no
C20 N6 N7 C22 -1.1(6) no
Co1 N6 C20 C21 -179.0(5) no
Co1 N6 C20 C31 6.7(11) no
N7 N6 C20 C21 0.8(6) no
N7 N6 C20 C31 -173.6(6) no
Co2 N7 C22 C21 -170.8(4) no
Co2 N7 C22 C23 3.7(6) no
N6 N7 C22 C21 1.1(6) no
N6 N7 C22 C23 175.6(5) no
Co2 N8 C23 C22 0.6(7) no
Co2 N8 C23 C24 -179.2(5) no
C27 N8 C23 C22 -178.9(5) no
C27 N8 C23 C24 1.3(9) no
Co2 N8 C27 C26 178.6(5) no
Co2 N8 C27 C28 -0.9(6) no
C23 N8 C27 C26 -1.9(8) no
C23 N8 C27 C28 178.7(5) no
Co2 N9 N10 C30 -176.9(4) no
C28 N9 N10 C30 0.6(6) no
Co2 N9 C28 C27 -0.7(6) no
Co2 N9 C28 C29 177.3(4) no
N10 N9 C28 C27 -178.8(5) no
N10 N9 C28 C29 -0.8(6) no
N9 N10 C30 C29 -0.3(7) no
N9 N10 C30 C35 -178.6(5) no
Co2 N11 N12 Co1 38.9(5) no
Co2 N11 N12 C41 -161.6(3) no
C39 N11 N12 Co1 -157.7(4) no
C39 N11 N12 C41 1.9(6) no
Co2 N11 C39 C40 156.3(4) no
Co2 N11 C39 C50 -26.6(10) no
N12 N11 C39 C40 -1.4(7) no
N12 N11 C39 C50 175.8(6) no
Co1 N12 C41 C40 156.5(4) no
Co1 N12 C41 C42 -30.9(6) no
N11 N12 C41 C40 -1.8(6) no
N11 N12 C41 C42 170.7(4) no
Co3 N13 C42 C41 -7.7(6) no
Co3 N13 C42 C43 175.9(3) no
C46 N13 C42 C41 178.4(4) no
C46 N13 C42 C43 2.0(7) no
Co3 N13 C46 C45 -175.9(4) no
Co3 N13 C46 C47 3.9(5) no
C42 N13 C46 C45 -0.8(7) no
C42 N13 C46 C47 179.0(4) no
Co3 N14 N15 C49 173.4(5) no
C47 N14 N15 C49 -0.4(6) no
Co3 N14 C47 C46 1.2(6) no
Co3 N14 C47 C48 -175.1(4) no
N15 N14 C47 C46 176.7(4) no
N15 N14 C47 C48 0.5(6) no
N14 N15 C49 C48 0.1(7) no
N14 N15 C49 C54 -174.5(5) no
N1 C1 C2 C3 1.6(5) no
C12 C1 C2 C3 -180.0(4) no
N1 C1 C12 C131 -42.6(7) no
N1 C1 C12 C141 -162.6(6) no
N1 C1 C12 C151 77.5(6) no
C2 C1 C12 C131 139.3(6) no
C2 C1 C12 C141 19.2(7) no
C2 C1 C12 C151 -100.7(6) no
C1 C2 C3 N2 -0.9(5) no
C1 C2 C3 C4 175.7(5) no
N2 C3 C4 N3 -3.7(6) no
N2 C3 C4 C5 173.8(5) no
C2 C3 C4 N3 179.8(5) no
C2 C3 C4 C5 -2.6(8) no
N3 C4 C5 C6 2.7(7) no
C3 C4 C5 C6 -174.7(5) no
C4 C5 C6 C7 -1.4(8) no
C5 C6 C7 C8 -1.3(9) no
C6 C7 C8 N3 2.8(8) no
C6 C7 C8 C9 -177.8(5) no
N3 C8 C9 N4 6.7(6) no
N3 C8 C9 C10 -174.5(5) no
C7 C8 C9 N4 -172.8(5) no
C7 C8 C9 C10 6.1(9) no
N4 C9 C10 C11 -0.1(5) no
C8 C9 C10 C11 -179.0(5) no
C9 C10 C11 N5 0.1(5) no
C9 C10 C11 C16 -177.4(4) no
N5 C11 C16 C17 168.7(5) no
N5 C11 C16 C18 49.0(6) no
N5 C11 C16 C19 -72.1(6) no
C10 C11 C16 C17 -14.1(7) no
C10 C11 C16 C18 -133.9(5) no
C10 C11 C16 C19 105.0(6) no
N6 C20 C21 C22 -0.1(6) no
C31 C20 C21 C22 174.0(6) no
N6 C20 C31 C32 40.1(8) no
N6 C20 C31 C33 -69.7(9) no
N6 C20 C31 C34 152.5(6) no
C21 C20 C31 C32 -133.1(7) no
C21 C20 C31 C33 117.2(8) no
C21 C20 C31 C34 -20.6(9) no
C20 C21 C22 N7 -0.6(7) no
C20 C21 C22 C23 -173.7(6) no
N7 C22 C23 N8 -2.9(7) no
N7 C22 C23 C24 176.9(6) no
C21 C22 C23 N8 169.9(6) no
C21 C22 C23 C24 -10.3(11) no
N8 C23 C24 C25 0.2(10) no
C22 C23 C24 C25 -179.6(6) no
C23 C24 C25 C26 -1.0(11) no
C24 C25 C26 C27 0.4(11) no
C25 C26 C27 N8 1.0(9) no
C25 C26 C27 C28 -179.7(6) no
N8 C27 C28 N9 1.0(7) no
N8 C27 C28 C29 -176.4(6) no
C26 C27 C28 N9 -178.3(6) no
C26 C27 C28 C29 4.2(11) no
N9 C28 C29 C30 0.6(7) no
C27 C28 C29 C30 178.2(6) no
C28 C29 C30 N10 -0.2(7) no
C28 C29 C30 C35 177.9(6) no
N10 C30 C35 C36 -56.6(8) no
N10 C30 C35 C37 61.7(8) no
N10 C30 C35 C38 -177.3(6) no
C29 C30 C35 C36 125.5(7) no
C29 C30 C35 C37 -116.3(8) no
C29 C30 C35 C38 4.8(10) no
N11 C39 C40 C41 0.3(7) no
C50 C39 C40 C41 -176.9(6) no
N11 C39 C50 C51 -27.0(10) no
N11 C39 C50 C52 94.8(8) no
N11 C39 C50 C53 -147.4(7) no
C40 C39 C50 C51 149.7(7) no
C40 C39 C50 C52 -88.6(8) no
C40 C39 C50 C53 29.3(10) no
C39 C40 C41 N12 1.0(7) no
C39 C40 C41 C42 -170.7(5) no
N12 C41 C42 N13 144.9(5) no
N12 C41 C42 C43 -38.7(7) no
C40 C41 C42 N13 -44.1(8) no
C40 C41 C42 C43 132.3(6) no
N13 C42 C43 C44 -1.8(8) no
C41 C42 C43 C44 -178.1(5) no
C42 C43 C44 C45 0.4(9) no
C43 C44 C45 C46 0.7(9) no
C44 C45 C46 N13 -0.5(8) no
C44 C45 C46 C47 179.7(5) no
N13 C46 C47 N14 -3.6(7) no
N13 C46 C47 C48 171.6(6) no
C45 C46 C47 N14 176.2(5) no
C45 C46 C47 C48 -8.6(9) no
N14 C47 C48 C49 -0.4(6) no
C46 C47 C48 C49 -175.9(6) no
C47 C48 C49 N15 0.1(7) no
C47 C48 C49 C54 174.3(5) no
N15 C49 C54 C551 -52.2(8) no
N15 C49 C54 C561 -172.2(7) no
N15 C49 C54 C571 67.9(7) no
C48 C49 C54 C551 134.2(7) no
C48 C49 C54 C561 14.2(9) no
C48 C49 C54 C571 -105.7(7) no
C591 C60 C611 C621 -4.0(16) no
C611 C60 C591 C581 1.5(15) no
C65 C64 C69 C68 -2(4) no
C69 C64 C65 C66 4(3) no
C64 C65 C66 C67 -7(2) no
C65 C66 C67 C68 8(2) no
C66 C67 C68 C69 -6(3) no
C67 C68 C69 C64 3(4) no
C631 C581 C591 C60 1.3(17) no
C591 C581 C631 C621 -1.8(18) no
C60 C611 C621 C631 4(2) no
C611 C621 C631 C581 -1(2) no
