#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:24:19 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/99/7039993.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_7039993
loop_
_publ_author_name
'Mokhtarzadeh, Charles C.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 Dinitrogen binding, P4-activation and aza-Büchner ring expansions
 mediated by an isocyano analogue of the CpCo(CO) fragment.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14561
_journal_page_last               14569
_journal_paper_doi               10.1039/c6dt02789j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C72 H89 Co N2, C2 H3.5 O0.5'
_chemical_formula_sum            'C74 H92 Co N2 O0.5'
_chemical_formula_weight         1077.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2016-05-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.131(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.222(3)
_cell_length_b                   14.0788(17)
_cell_length_c                   21.829(3)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.41
_cell_volume                     6484.8(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46172
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.384
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.739
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.4854.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+2.0755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8566
_reflns_number_total             11825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02789j2.cif
_cod_data_source_block           jfig1026
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039988--7039997.cif.
;
_cod_original_cell_volume        6484.6(14)
_cod_database_code               7039993
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H72A(0.5) H72B(0.5) H72C(0.5) C73A(0.5) H73A(0.5) H73B(0.5)
 C73B(0.5) H73C(0.5) H73D(0.5)
3.a Ternary CH refined with riding coordinates:
 C48(H48), C53(H53), C30(H30), C18(H18), C41(H41), C60(H60), C11(H11), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C73A(H73A,H73B), C73B(H73C,H73D)
3.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C6(H6), C36(H36), C16(H16), C7(H7), C58(H58), C5(H5), C28(H28),
 C35(H35), C56(H56), C26(H26), C14(H14), C57(H57), C15(H15), C27(H27), C46(H46),
  C45(H45), C44(H44)
3.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C65(H65A,H65B,
 H65C), C42(H42A,H42B,H42C), C31(H31A,H31B,H31C), C13(H13A,H13B,H13C), C19(H19A,
 H19B,H19C), C32(H32A,H32B,H32C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C),
 C50(H50A,H50B,H50C), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C43(H43A,H43B,
 H43C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C25(H25A,H25B,H25C), C49(H49A,
 H49B,H49C), C61(H61A,H61B,H61C), C12(H12A,H12B,H12C), C72(H72A,H72B,H72C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Co1 Co 0.16819(2) 0.51832(2) 0.30340(2) 0.01644(10) Uani 1 1 d . . . . .
N2 N 0.17890(9) 0.66527(13) 0.40121(8) 0.0155(4) Uani 1 1 d . . . . .
N1 N 0.30375(10) 0.46380(13) 0.30837(8) 0.0189(5) Uani 1 1 d . . . . .
C38 C 0.19507(11) 0.83554(15) 0.41163(10) 0.0164(5) Uani 1 1 d . . . . .
C33 C 0.19443(11) 0.74411(15) 0.43794(10) 0.0157(5) Uani 1 1 d . . . . .
C34 C 0.20819(11) 0.73135(15) 0.50215(10) 0.0165(5) Uani 1 1 d . . . . .
C47 C 0.24355(12) 0.58204(16) 0.55985(10) 0.0217(6) Uani 1 1 d . . . . .
C37 C 0.21831(12) 0.91014(16) 0.44904(10) 0.0210(6) Uani 1 1 d . . . . .
H37 H 0.2209 0.9703 0.4319 0.025 Uiso 1 1 calc R . . . .
C21 C 0.42478(11) 0.56481(15) 0.30339(10) 0.0178(5) Uani 1 1 d . . . . .
C22 C 0.42047(11) 0.57264(16) 0.23845(10) 0.0199(5) Uani 1 1 d . . . . .
C70 C 0.12779(12) 0.41786(16) 0.24163(11) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.30380(12) 0.25811(15) 0.33927(10) 0.0191(5) Uani 1 1 d . . . . .
C17 C 0.30195(12) 0.19811(15) 0.28665(10) 0.0202(5) Uani 1 1 d . . . . .
C00E C 0.12815(12) 0.50850(17) 0.21096(10) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.41817(11) 0.46876(15) 0.33236(10) 0.0165(5) Uani 1 1 d . . . . .
C10 C 0.25851(12) 0.24866(16) 0.38108(10) 0.0233(6) Uani 1 1 d . . . . .
C59 C 0.10311(12) 0.89527(15) 0.34187(10) 0.0194(5) Uani 1 1 d . . . . .
C39 C 0.19387(12) 0.63928(16) 0.53303(10) 0.0187(5) Uani 1 1 d . . . . .
C51 C 0.16490(11) 0.85722(15) 0.34796(10) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.24828(12) 0.48246(15) 0.30879(10) 0.0173(5) Uani 1 1 d . . . . .
C29 C 0.44220(11) 0.64415(16) 0.34002(11) 0.0198(5) Uani 1 1 d . . . . .
C64 C 0.09259(12) 0.57187(16) 0.24312(11) 0.0229(6) Uani 1 1 d . . . . .
C6 C 0.47246(12) 0.33509(17) 0.38384(11) 0.0252(6) Uani 1 1 d . . . . .
H6 H 0.5093 0.3086 0.4037 0.030 Uiso 1 1 calc R . . . .
C48 C 0.31284(12) 0.60466(17) 0.55410(11) 0.0248(6) Uani 1 1 d . . . . .
H48 H 0.3139 0.6600 0.5270 0.030 Uiso 1 1 calc R . . . .
C4 C 0.35987(12) 0.32322(15) 0.35135(10) 0.0189(5) Uani 1 1 d . . . . .
C36 C 0.23768(12) 0.89749(16) 0.51096(11) 0.0230(6) Uani 1 1 d . . . . .
H36 H 0.2553 0.9477 0.5346 0.028 Uiso 1 1 calc R . . . .
C16 C 0.25404(12) 0.13045(16) 0.27804(11) 0.0238(6) Uani 1 1 d . . . . .
H16 H 0.2519 0.0913 0.2436 0.029 Uiso 1 1 calc R . . . .
C2 C 0.17755(11) 0.60688(15) 0.36189(10) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.47326(12) 0.42576(16) 0.35909(10) 0.0213(6) Uani 1 1 d . . . . .
H7 H 0.5115 0.4584 0.3604 0.026 Uiso 1 1 calc R . . . .
C66 C 0.06967(12) 0.51994(17) 0.29345(11) 0.0250(6) Uani 1 1 d . . . . .
C58 C 0.07636(12) 0.92438(16) 0.28386(11) 0.0227(6) Uani 1 1 d . . . . .
H58 H 0.0355 0.9493 0.2790 0.027 Uiso 1 1 calc R . . . .
C53 C 0.26599(12) 0.80702(15) 0.30215(11) 0.0231(6) Uani 1 1 d . . . . .
H53 H 0.2740 0.7782 0.3431 0.028 Uiso 1 1 calc R . . . .
C68 C 0.08928(12) 0.42480(17) 0.29081(11) 0.0256(6) Uani 1 1 d . . . . .
C5 C 0.41633(12) 0.28461(17) 0.37863(11) 0.0244(6) Uani 1 1 d . . . . .
H5 H 0.4163 0.2229 0.3938 0.029 Uiso 1 1 calc R . . . .
C28 C 0.45709(12) 0.72924(16) 0.31202(11) 0.0244(6) Uani 1 1 d . . . . .
H28 H 0.4690 0.7817 0.3364 0.029 Uiso 1 1 calc R . . . .
C35 C 0.23054(12) 0.80902(16) 0.53745(10) 0.0211(6) Uani 1 1 d . . . . .
H35 H 0.2409 0.8015 0.5797 0.025 Uiso 1 1 calc R . . . .
C52 C 0.19916(12) 0.84685(15) 0.29629(11) 0.0202(6) Uani 1 1 d . . . . .
C3 C 0.36018(11) 0.41862(16) 0.33124(10) 0.0173(5) Uani 1 1 d . . . . .
C56 C 0.17064(12) 0.87820(16) 0.23940(11) 0.0227(6) Uani 1 1 d . . . . .
H56 H 0.1927 0.8732 0.2049 0.027 Uiso 1 1 calc R . . . .
C26 C 0.43570(12) 0.65949(16) 0.21245(11) 0.0242(6) Uani 1 1 d . . . . .
H26 H 0.4332 0.6652 0.1698 0.029 Uiso 1 1 calc R . . . .
C30 C 0.44718(12) 0.64142(17) 0.41013(11) 0.0251(6) Uani 1 1 d . . . . .
H30 H 0.4356 0.5773 0.4224 0.030 Uiso 1 1 calc R . . . .
C14 C 0.21212(13) 0.17870(16) 0.37046(11) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.1822 0.1714 0.3983 0.030 Uiso 1 1 calc R . . . .
C40 C 0.12967(12) 0.61636(16) 0.53846(10) 0.0223(6) Uani 1 1 d . . . . .
C57 C 0.11063(13) 0.91631(16) 0.23313(11) 0.0255(6) Uani 1 1 d . . . . .
H57 H 0.0928 0.9369 0.1947 0.031 Uiso 1 1 calc R . . . .
C18 C 0.35178(12) 0.20509(16) 0.24057(11) 0.0247(6) Uani 1 1 d . . . . .
H18 H 0.3826 0.2536 0.2559 0.030 Uiso 1 1 calc R . . . .
C41 C 0.07553(12) 0.68119(17) 0.51362(11) 0.0271(6) Uani 1 1 d . . . . .
H41 H 0.0873 0.7099 0.4755 0.032 Uiso 1 1 calc R . . . .
C60 C 0.06405(11) 0.90713(16) 0.39653(11) 0.0225(6) Uani 1 1 d . . . . .
H60 H 0.0879 0.8783 0.4328 0.027 Uiso 1 1 calc R . . . .
C15 C 0.20954(12) 0.11983(15) 0.31936(11) 0.0238(6) Uani 1 1 d . . . . .
H15 H 0.1782 0.0737 0.3129 0.029 Uiso 1 1 calc R . . . .
C11 C 0.26103(13) 0.30943(18) 0.43852(11) 0.0292(7) Uani 1 1 d . . . . .
H11 H 0.2889 0.3632 0.4323 0.035 Uiso 1 1 calc R . . . .
C27 C 0.45439(12) 0.73671(17) 0.24884(11) 0.0261(6) Uani 1 1 d . . . . .
H27 H 0.4651 0.7935 0.2308 0.031 Uiso 1 1 calc R . . . .
C54 C 0.27431(13) 0.72945(16) 0.25482(12) 0.0295(7) Uani 1 1 d . . . . .
H54A H 0.2432 0.6807 0.2579 0.044 Uiso 1 1 calc GR . . . .
H54B H 0.3160 0.7026 0.2626 0.044 Uiso 1 1 calc GR . . . .
H54C H 0.2690 0.7563 0.2142 0.044 Uiso 1 1 calc GR . . . .
C46 C 0.22862(14) 0.50157(16) 0.59295(11) 0.0275(6) Uani 1 1 d . . . . .
H46 H 0.2610 0.4636 0.6117 0.033 Uiso 1 1 calc R . . . .
C23 C 0.40207(13) 0.48976(17) 0.19558(11) 0.0252(6) Uani 1 1 d . . . . .
H23 H 0.3914 0.4357 0.2208 0.030 Uiso 1 1 calc R . . . .
C55 C 0.31418(13) 0.88692(17) 0.29866(13) 0.0342(7) Uani 1 1 d . . . . .
H55A H 0.3077 0.9166 0.2589 0.051 Uiso 1 1 calc GR . . . .
H55B H 0.3563 0.8612 0.3049 0.051 Uiso 1 1 calc GR . . . .
H55C H 0.3088 0.9332 0.3300 0.051 Uiso 1 1 calc GR . . . .
C45 C 0.16597(14) 0.47800(17) 0.59794(11) 0.0303(7) Uani 1 1 d . . . . .
H45 H 0.1566 0.4240 0.6198 0.036 Uiso 1 1 calc R . . . .
C62 C -0.00011(13) 0.85641(19) 0.38532(13) 0.0338(7) Uani 1 1 d . . . . .
H62A H -0.0250 0.8852 0.3510 0.051 Uiso 1 1 calc GR . . . .
H62B H -0.0221 0.8617 0.4214 0.051 Uiso 1 1 calc GR . . . .
H62C H 0.0066 0.7906 0.3765 0.051 Uiso 1 1 calc GR . . . .
C65 C 0.07655(14) 0.67338(17) 0.22793(13) 0.0353(7) Uani 1 1 d . . . . .
H65A H 0.0782 0.7097 0.2653 0.053 Uiso 1 1 calc GR . . . .
H65B H 0.0347 0.6769 0.2065 0.053 Uiso 1 1 calc GR . . . .
H65C H 0.1065 0.6986 0.2022 0.053 Uiso 1 1 calc GR . . . .
C44 C 0.11756(14) 0.53392(18) 0.57080(11) 0.0299(7) Uani 1 1 d . . . . .
H44 H 0.0758 0.5164 0.5741 0.036 Uiso 1 1 calc R . . . .
C42 C 0.01164(13) 0.6313(2) 0.49799(12) 0.0374(7) Uani 1 1 d . . . . .
H42A H 0.0171 0.5773 0.4722 0.056 Uiso 1 1 calc GR . . . .
H42B H -0.0180 0.6747 0.4767 0.056 Uiso 1 1 calc GR . . . .
H42C H -0.0043 0.6105 0.5353 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.40020(15) 0.71136(19) 0.43428(13) 0.0400(8) Uani 1 1 d . . . . .
H31A H 0.4091 0.7745 0.4210 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.4043 0.7092 0.4785 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.3578 0.6941 0.4185 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.19757(14) 0.3507(2) 0.45086(12) 0.0374(7) Uani 1 1 d . . . . .
H13A H 0.1793 0.3845 0.4151 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.2036 0.3935 0.4852 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.1697 0.3003 0.4601 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.32166(14) 0.2372(2) 0.17765(12) 0.0383(7) Uani 1 1 d . . . . .
H19A H 0.2896 0.1925 0.1623 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.3535 0.2407 0.1497 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.3028 0.2987 0.1812 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.51510(14) 0.6610(2) 0.43880(13) 0.0404(7) Uani 1 1 d . . . . .
H32A H 0.5435 0.6166 0.4228 0.061 Uiso 1 1 calc GR . . . .
H32B H 0.5173 0.6543 0.4827 0.061 Uiso 1 1 calc GR . . . .
H32C H 0.5270 0.7245 0.4288 0.061 Uiso 1 1 calc GR . . . .
C20 C 0.38767(14) 0.11141(18) 0.23652(14) 0.0405(8) Uani 1 1 d . . . . .
H20A H 0.4054 0.0926 0.2770 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.4211 0.1197 0.2106 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.3590 0.0632 0.2194 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.34385(15) 0.5136(2) 0.15087(13) 0.0400(7) Uani 1 1 d . . . . .
H24A H 0.3093 0.5307 0.1737 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.3321 0.4592 0.1257 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.3535 0.5657 0.1251 0.060 Uiso 1 1 calc GR . . . .
C50 C 0.34790(14) 0.6311(2) 0.61614(13) 0.0421(8) Uani 1 1 d . . . . .
H50A H 0.3270 0.6838 0.6333 0.063 Uiso 1 1 calc GR . . . .
H50B H 0.3907 0.6485 0.6108 0.063 Uiso 1 1 calc GR . . . .
H50C H 0.3482 0.5778 0.6436 0.063 Uiso 1 1 calc GR . . . .
C67 C 0.02706(13) 0.5613(2) 0.33806(13) 0.0401(8) Uani 1 1 d . . . . .
H67A H 0.0243 0.5177 0.3715 0.060 Uiso 1 1 calc GR . . . .
H67B H -0.0145 0.5717 0.3171 0.060 Uiso 1 1 calc GR . . . .
H67C H 0.0443 0.6205 0.3538 0.060 Uiso 1 1 calc GR . . . .
C71 C 0.15834(14) 0.32835(18) 0.22061(13) 0.0391(7) Uani 1 1 d . . . . .
H71A H 0.1945 0.3447 0.1999 0.059 Uiso 1 1 calc GR . . . .
H71B H 0.1284 0.2941 0.1929 0.059 Uiso 1 1 calc GR . . . .
H71C H 0.1715 0.2893 0.2557 0.059 Uiso 1 1 calc GR . . . .
C43 C 0.06704(15) 0.7618(2) 0.55867(13) 0.0423(8) Uani 1 1 d . . . . .
H43A H 0.0558 0.7360 0.5967 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.0340 0.8035 0.5414 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.1060 0.7967 0.5663 0.063 Uiso 1 1 calc GR . . . .
C63 C 0.15869(13) 0.5302(2) 0.15373(12) 0.0367(7) Uani 1 1 d . . . . .
H63A H 0.1760 0.5932 0.1564 0.055 Uiso 1 1 calc GR . . . .
H63B H 0.1276 0.5258 0.1185 0.055 Uiso 1 1 calc GR . . . .
H63C H 0.1920 0.4853 0.1496 0.055 Uiso 1 1 calc GR . . . .
C69 C 0.06937(15) 0.3431(2) 0.32922(14) 0.0445(8) Uani 1 1 d . . . . .
H69A H 0.1006 0.2936 0.3303 0.067 Uiso 1 1 calc GR . . . .
H69B H 0.0292 0.3189 0.3114 0.067 Uiso 1 1 calc GR . . . .
H69C H 0.0656 0.3647 0.3704 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.45778(15) 0.4608(2) 0.16042(14) 0.0435(8) Uani 1 1 d . . . . .
H25A H 0.4685 0.5125 0.1348 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.4461 0.4065 0.1351 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.4937 0.4452 0.1892 0.065 Uiso 1 1 calc GR . . . .
C49 C 0.34661(16) 0.52290(18) 0.52452(15) 0.0453(9) Uani 1 1 d . . . . .
H49A H 0.3468 0.4677 0.5503 0.068 Uiso 1 1 calc GR . . . .
H49B H 0.3895 0.5411 0.5200 0.068 Uiso 1 1 calc GR . . . .
H49C H 0.3248 0.5088 0.4848 0.068 Uiso 1 1 calc GR . . . .
C61 C 0.05431(15) 1.01225(18) 0.41064(14) 0.0427(8) Uani 1 1 d . . . . .
H61A H 0.0948 1.0422 0.4204 0.064 Uiso 1 1 calc GR . . . .
H61B H 0.0300 1.0179 0.4451 0.064 Uiso 1 1 calc GR . . . .
H61C H 0.0321 1.0425 0.3753 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.29223(17) 0.2535(2) 0.49461(13) 0.0548(9) Uani 1 1 d . . . . .
H12A H 0.2666 0.1994 0.5019 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.2959 0.2938 0.5303 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.3336 0.2327 0.4865 0.082 Uiso 1 1 calc GR . . . .
O1 O 0.5000 1.0000 0.5000 0.0690(11) Uani 1 2 d S T P . .
C72 C 0.3930(3) 1.0147(4) 0.4533(3) 0.1110(18) Uani 1 1 d . . . . .
H72A H 0.3818 1.0624 0.4817 0.167 Uiso 0.5 1 calc GR . . A 1
H72B H 0.3571 0.9744 0.4421 0.167 Uiso 0.5 1 calc GR . . A 1
H72C H 0.4055 1.0448 0.4170 0.167 Uiso 0.5 1 calc GR . . A 1
C73A C 0.4445(4) 0.9590(6) 0.4817(3) 0.066(2) Uani 0.5 1 d . . . B 1
H73A H 0.4299 0.9285 0.5175 0.079 Uiso 0.5 1 calc R . . B 1
H73B H 0.4525 0.9089 0.4530 0.079 Uiso 0.5 1 calc R . . B 1
C73B C 0.4509(5) 1.0565(5) 0.4777(4) 0.076(3) Uani 0.5 1 d . . . B 2
H73C H 0.4656 1.0958 0.4456 0.091 Uiso 0.5 1 calc R . . B 2
H73D H 0.4417 1.0987 0.5107 0.091 Uiso 0.5 1 calc R . . B 2
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'
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
C70 Co1 C00E 40.29(9) . .
C70 Co1 C64 66.62(9) . .
C70 Co1 C66 66.33(9) . .
C70 Co1 C68 39.51(9) . .
C00E Co1 C68 66.68(9) . .
C1 Co1 C70 100.16(10) . .
C1 Co1 C00E 109.37(9) . .
C1 Co1 C64 144.01(9) . .
C1 Co1 C2 96.87(10) . .
C1 Co1 C66 163.88(10) . .
C1 Co1 C68 124.85(10) . .
C64 Co1 C00E 38.95(9) . .
C64 Co1 C68 66.62(9) . .
C2 Co1 C70 161.80(10) . .
C2 Co1 C00E 137.29(10) . .
C2 Co1 C64 102.53(10) . .
C2 Co1 C66 95.82(10) . .
C2 Co1 C68 123.56(9) . .
C66 Co1 C00E 66.59(9) . .
C66 Co1 C64 40.47(9) . .
C66 Co1 C68 39.05(9) . .
C2 N2 C33 163.26(19) . .
C1 N1 C3 153.4(2) . .
C33 C38 C51 122.8(2) . .
C37 C38 C33 118.0(2) . .
C37 C38 C51 118.77(19) . .
N2 C33 C38 120.4(2) . .
N2 C33 C34 118.86(19) . .
C38 C33 C34 120.7(2) . .
C33 C34 C39 121.5(2) . .
C35 C34 C33 118.14(19) . .
C35 C34 C39 120.10(19) . .
C39 C47 C48 122.3(2) . .
C46 C47 C39 118.6(2) . .
C46 C47 C48 119.1(2) . .
C38 C37 H37 119.1 . .
C36 C37 C38 121.9(2) . .
C36 C37 H37 119.1 . .
C22 C21 C8 119.46(19) . .
C29 C21 C22 119.66(19) . .
C29 C21 C8 120.5(2) . .
C21 C22 C23 122.80(19) . .
C26 C22 C21 118.7(2) . .
C26 C22 C23 118.4(2) . .
C00E C70 Co1 71.10(13) . .
C00E C70 C71 125.0(2) . .
C68 C70 Co1 72.13(14) . .
C68 C70 C00E 108.80(19) . .
C68 C70 C71 126.0(2) . .
C71 C70 Co1 127.23(19) . .
C17 C9 C4 117.18(19) . .
C10 C9 C17 120.5(2) . .
C10 C9 C4 121.9(2) . .
C9 C17 C18 121.9(2) . .
C16 C17 C9 118.2(2) . .
C16 C17 C18 119.9(2) . .
C70 C00E Co1 68.60(13) . .
C70 C00E C63 126.3(2) . .
C64 C00E Co1 70.30(14) . .
C64 C00E C70 107.49(19) . .
C64 C00E C63 126.2(2) . .
C63 C00E Co1 128.20(18) . .
C7 C8 C21 117.1(2) . .
C7 C8 C3 118.7(2) . .
C3 C8 C21 124.1(2) . .
C9 C10 C11 121.3(2) . .
C14 C10 C9 118.7(2) . .
C14 C10 C11 119.9(2) . .
C51 C59 C60 122.9(2) . .
C58 C59 C51 118.83(19) . .
C58 C59 C60 118.3(2) . .
C47 C39 C34 120.1(2) . .
C47 C39 C40 121.3(2) . .
C40 C39 C34 118.3(2) . .
C59 C51 C38 117.78(18) . .
C59 C51 C52 121.1(2) . .
C52 C51 C38 120.9(2) . .
N1 C1 Co1 174.11(19) . .
C21 C29 C30 122.65(19) . .
C28 C29 C21 119.5(2) . .
C28 C29 C30 117.8(2) . .
C00E C64 Co1 70.75(15) . .
C00E C64 C66 107.5(2) . .
C00E C64 C65 128.1(2) . .
C66 C64 Co1 68.87(15) . .
C66 C64 C65 124.3(2) . .
C65 C64 Co1 128.36(19) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C5 C6 C7 119.2(2) . .
C47 C48 H48 107.5 . .
C47 C48 C49 112.1(2) . .
C50 C48 C47 111.29(19) . .
C50 C48 H48 107.5 . .
C50 C48 C49 110.6(2) . .
C49 C48 H48 107.5 . .
C5 C4 C9 117.8(2) . .
C5 C4 C3 118.2(2) . .
C3 C4 C9 123.7(2) . .
C37 C36 H36 120.4 . .
C37 C36 C35 119.3(2) . .
C35 C36 H36 120.4 . .
C17 C16 H16 119.1 . .
C15 C16 C17 121.8(2) . .
C15 C16 H16 119.1 . .
N2 C2 Co1 174.9(2) . .
C8 C7 H7 119.3 . .
C6 C7 C8 121.3(2) . .
C6 C7 H7 119.3 . .
C64 C66 Co1 70.66(14) . .
C64 C66 C67 124.5(2) . .
C68 C66 Co1 72.24(15) . .
C68 C66 C64 109.00(19) . .
C68 C66 C67 126.3(2) . .
C67 C66 Co1 126.87(19) . .
C59 C58 H58 119.9 . .
C57 C58 C59 120.1(2) . .
C57 C58 H58 119.9 . .
C52 C53 H53 107.4 . .
C52 C53 C54 112.4(2) . .
C52 C53 C55 110.38(19) . .
C54 C53 H53 107.4 . .
C54 C53 C55 111.51(18) . .
C55 C53 H53 107.4 . .
C70 C68 Co1 68.37(13) . .
C70 C68 C69 125.8(2) . .
C66 C68 Co1 68.71(14) . .
C66 C68 C70 107.05(19) . .
C66 C68 C69 127.0(2) . .
C69 C68 Co1 131.6(2) . .
C6 C5 C4 122.0(2) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C29 C28 H28 119.5 . .
C27 C28 C29 121.1(2) . .
C27 C28 H28 119.5 . .
C34 C35 H35 119.3 . .
C36 C35 C34 121.4(2) . .
C36 C35 H35 119.3 . .
C51 C52 C53 121.8(2) . .
C56 C52 C51 117.8(2) . .
C56 C52 C53 120.33(19) . .
N1 C3 C8 119.21(19) . .
N1 C3 C4 120.7(2) . .
C4 C3 C8 120.1(2) . .
C52 C56 H56 119.3 . .
C57 C56 C52 121.4(2) . .
C57 C56 H56 119.3 . .
C22 C26 H26 119.4 . .
C27 C26 C22 121.3(2) . .
C27 C26 H26 119.4 . .
C29 C30 H30 107.8 . .
C29 C30 C31 110.6(2) . .
C29 C30 C32 111.51(19) . .
C31 C30 H30 107.8 . .
C32 C30 H30 107.8 . .
C32 C30 C31 111.2(2) . .
C10 C14 H14 119.2 . .
C15 C14 C10 121.5(2) . .
C15 C14 H14 119.2 . .
C39 C40 C41 122.0(2) . .
C44 C40 C39 117.5(2) . .
C44 C40 C41 120.4(2) . .
C58 C57 H57 119.7 . .
C56 C57 C58 120.6(2) . .
C56 C57 H57 119.7 . .
C17 C18 H18 107.6 . .
C19 C18 C17 111.0(2) . .
C19 C18 H18 107.6 . .
C19 C18 C20 111.6(2) . .
C20 C18 C17 111.33(19) . .
C20 C18 H18 107.6 . .
C40 C41 H41 107.4 . .
C40 C41 C42 114.9(2) . .
C40 C41 C43 110.7(2) . .
C42 C41 H41 107.4 . .
C43 C41 H41 107.4 . .
C43 C41 C42 108.8(2) . .
C59 C60 H60 107.9 . .
C59 C60 C62 111.7(2) . .
C62 C60 H60 107.9 . .
C61 C60 C59 110.97(18) . .
C61 C60 H60 107.9 . .
C61 C60 C62 110.2(2) . .
C16 C15 C14 119.3(2) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C10 C11 H11 106.9 . .
C10 C11 C13 114.2(2) . .
C10 C11 C12 110.1(2) . .
C13 C11 H11 106.9 . .
C13 C11 C12 111.6(2) . .
C12 C11 H11 106.9 . .
C28 C27 C26 119.7(2) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
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 . .
C47 C46 H46 119.8 . .
C45 C46 C47 120.5(3) . .
C45 C46 H46 119.8 . .
C22 C23 H23 108.1 . .
C22 C23 C24 111.2(2) . .
C22 C23 C25 110.6(2) . .
C24 C23 H23 108.1 . .
C24 C23 C25 110.7(2) . .
C25 C23 H23 108.1 . .
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 . .
C46 C45 H45 119.8 . .
C44 C45 C46 120.5(2) . .
C44 C45 H45 119.8 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C40 C44 H44 119.2 . .
C45 C44 C40 121.6(3) . .
C45 C44 H44 119.2 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C00E C63 H63A 109.5 . .
C00E C63 H63B 109.5 . .
C00E C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69B 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C73A O1 C73A 180.0 3_676 .
C73B O1 C73B 180.0 . 3_676
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C73A C72 H72A 109.5 . .
C73A C72 H72B 109.5 . .
C73A C72 H72C 109.5 . .
O1 C73A C72 120.0(6) . .
O1 C73A H73A 107.3 . .
O1 C73A H73B 107.3 . .
C72 C73A H73A 107.3 . .
C72 C73A H73B 107.3 . .
H73A C73A H73B 106.9 . .
O1 C73B C72 119.6(6) . .
O1 C73B H73C 107.4 . .
O1 C73B H73D 107.4 . .
C72 C73B H73C 107.4 . .
C72 C73B H73D 107.4 . .
H73C C73B H73D 106.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C70 2.075(2) .
Co1 C00E 2.109(2) .
Co1 C1 1.765(3) .
Co1 C64 2.103(3) .
Co1 C2 1.780(2) .
Co1 C66 2.079(3) .
Co1 C68 2.125(2) .
N2 C33 1.388(3) .
N2 C2 1.187(3) .
N1 C1 1.207(3) .
N1 C3 1.400(3) .
C38 C33 1.410(3) .
C38 C37 1.388(3) .
C38 C51 1.498(3) .
C33 C34 1.412(3) .
C34 C39 1.507(3) .
C34 C35 1.392(3) .
C47 C39 1.404(3) .
C47 C48 1.523(3) .
C47 C46 1.398(3) .
C37 H37 0.9300 .
C37 C36 1.382(3) .
C21 C22 1.415(3) .
C21 C8 1.506(3) .
C21 C29 1.400(3) .
C22 C26 1.400(3) .
C22 C23 1.520(3) .
C70 C00E 1.441(3) .
C70 C68 1.420(3) .
C70 C71 1.511(3) .
C9 C17 1.423(3) .
C9 C10 1.401(3) .
C9 C4 1.503(3) .
C17 C16 1.391(3) .
C17 C18 1.538(3) .
C00E C64 1.404(3) .
C00E C63 1.499(3) .
C8 C7 1.389(3) .
C8 C3 1.417(3) .
C10 C14 1.394(3) .
C10 C11 1.514(3) .
C59 C51 1.410(3) .
C59 C58 1.393(3) .
C59 C60 1.533(3) .
C39 C40 1.417(3) .
C51 C52 1.413(3) .
C29 C28 1.396(3) .
C29 C30 1.523(3) .
C64 C66 1.446(3) .
C64 C65 1.498(3) .
C6 H6 0.9300 .
C6 C7 1.387(3) .
C6 C5 1.381(3) .
C48 H48 0.9800 .
C48 C50 1.520(4) .
C48 C49 1.535(3) .
C4 C5 1.390(3) .
C4 C3 1.413(3) .
C36 H36 0.9300 .
C36 C35 1.388(3) .
C16 H16 0.9300 .
C16 C15 1.382(3) .
C7 H7 0.9300 .
C66 C68 1.406(3) .
C66 C67 1.514(3) .
C58 H58 0.9300 .
C58 C57 1.393(3) .
C53 H53 0.9800 .
C53 C52 1.518(3) .
C53 C54 1.527(3) .
C53 C55 1.528(3) .
C68 C69 1.511(3) .
C5 H5 0.9300 .
C28 H28 0.9300 .
C28 C27 1.378(3) .
C35 H35 0.9300 .
C52 C56 1.394(3) .
C56 H56 0.9300 .
C56 C57 1.375(4) .
C26 H26 0.9300 .
C26 C27 1.379(3) .
C30 H30 0.9800 .
C30 C31 1.534(3) .
C30 C32 1.534(4) .
C14 H14 0.9300 .
C14 C15 1.386(3) .
C40 C41 1.521(4) .
C40 C44 1.397(3) .
C57 H57 0.9300 .
C18 H18 0.9800 .
C18 C19 1.521(4) .
C18 C20 1.530(3) .
C41 H41 0.9800 .
C41 C42 1.533(4) .
C41 C43 1.525(4) .
C60 H60 0.9800 .
C60 C62 1.534(4) .
C60 C61 1.530(3) .
C15 H15 0.9300 .
C11 H11 0.9800 .
C11 C13 1.517(4) .
C11 C12 1.544(4) .
C27 H27 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C46 H46 0.9300 .
C46 C45 1.386(4) .
C23 H23 0.9800 .
C23 C24 1.528(4) .
C23 C25 1.532(3) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C45 H45 0.9300 .
C45 C44 1.377(4) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C44 H44 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
O1 C73A 1.335(9) 3_676
O1 C73A 1.335(9) .
O1 C73B 1.359(8) .
O1 C73B 1.359(8) 3_676
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C72 C73A 1.432(10) .
C72 C73B 1.414(10) .
C73A H73A 0.9700 .
C73A H73B 0.9700 .
C73B H73C 0.9700 .
C73B H73D 0.9700 .
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
Co1 C70 C00E C64 -59.80(18)
Co1 C70 C00E C63 122.4(3)
Co1 C70 C68 C66 57.98(18)
Co1 C70 C68 C69 -126.5(3)
Co1 C00E C64 C66 -59.30(18)
Co1 C00E C64 C65 124.2(3)
Co1 C64 C66 C68 -62.44(19)
Co1 C64 C66 C67 122.0(3)
Co1 C66 C68 C70 -57.76(18)
Co1 C66 C68 C69 126.7(3)
N2 C33 C34 C39 -12.5(3)
N2 C33 C34 C35 172.9(2)
C38 C33 C34 C39 166.1(2)
C38 C33 C34 C35 -8.5(3)
C38 C37 C36 C35 -3.6(4)
C38 C51 C52 C53 4.4(3)
C38 C51 C52 C56 -173.0(2)
C33 C38 C37 C36 -3.0(3)
C33 C38 C51 C59 96.4(3)
C33 C38 C51 C52 -88.4(3)
C33 C34 C39 C47 113.2(3)
C33 C34 C39 C40 -71.7(3)
C33 C34 C35 C36 1.7(3)
C34 C39 C40 C41 0.6(3)
C34 C39 C40 C44 -175.83(19)
C47 C39 C40 C41 175.6(2)
C47 C39 C40 C44 -0.9(3)
C47 C46 C45 C44 -0.5(4)
C37 C38 C33 N2 -172.29(19)
C37 C38 C33 C34 9.1(3)
C37 C38 C51 C59 -76.0(3)
C37 C38 C51 C52 99.1(2)
C37 C36 C35 C34 4.3(4)
C21 C22 C26 C27 -0.3(4)
C21 C22 C23 C24 122.6(3)
C21 C22 C23 C25 -114.0(3)
C21 C8 C7 C6 -176.34(19)
C21 C8 C3 N1 -7.7(3)
C21 C8 C3 C4 170.47(19)
C21 C29 C28 C27 0.6(4)
C21 C29 C30 C31 -118.6(2)
C21 C29 C30 C32 117.2(3)
C22 C21 C8 C7 104.4(3)
C22 C21 C8 C3 -72.5(3)
C22 C21 C29 C28 -2.0(3)
C22 C21 C29 C30 179.4(2)
C22 C26 C27 C28 -1.2(4)
C70 C00E C64 Co1 58.73(18)
C70 C00E C64 C66 -0.6(3)
C70 C00E C64 C65 -177.1(3)
C9 C17 C16 C15 -0.9(4)
C9 C17 C18 C19 -115.1(3)
C9 C17 C18 C20 120.0(3)
C9 C10 C14 C15 -0.9(4)
C9 C10 C11 C13 134.9(2)
C9 C10 C11 C12 -98.7(3)
C9 C4 C5 C6 170.9(2)
C9 C4 C3 N1 12.0(3)
C9 C4 C3 C8 -166.13(19)
C17 C9 C10 C14 0.7(4)
C17 C9 C10 C11 177.8(2)
C17 C9 C4 C5 -78.9(3)
C17 C9 C4 C3 94.7(3)
C17 C16 C15 C14 0.7(4)
C00E C70 C68 Co1 -62.02(18)
C00E C70 C68 C66 -4.0(3)
C00E C70 C68 C69 171.5(3)
C00E C64 C66 Co1 60.49(18)
C00E C64 C66 C68 -1.9(3)
C00E C64 C66 C67 -177.5(2)
C8 C21 C22 C26 -170.9(2)
C8 C21 C22 C23 7.0(3)
C8 C21 C29 C28 170.7(2)
C8 C21 C29 C30 -7.9(3)
C10 C9 C17 C16 0.1(3)
C10 C9 C17 C18 -178.6(2)
C10 C9 C4 C5 94.3(3)
C10 C9 C4 C3 -92.1(3)
C10 C14 C15 C16 0.2(4)
C59 C51 C52 C53 179.3(2)
C59 C51 C52 C56 2.0(3)
C59 C58 C57 C56 1.1(4)
C39 C34 C35 C36 -173.0(2)
C39 C47 C48 C50 113.3(3)
C39 C47 C48 C49 -122.2(2)
C39 C47 C46 C45 1.3(3)
C39 C40 C41 C42 155.1(2)
C39 C40 C41 C43 -81.2(3)
C39 C40 C44 C45 1.7(3)
C51 C38 C33 N2 15.2(3)
C51 C38 C33 C34 -163.4(2)
C51 C38 C37 C36 169.8(2)
C51 C59 C58 C57 -0.4(3)
C51 C59 C60 C62 -124.2(2)
C51 C59 C60 C61 112.4(3)
C51 C52 C56 C57 -1.3(4)
C1 N1 C3 C8 -140.3(4)
C1 N1 C3 C4 41.5(6)
C29 C21 C22 C26 1.9(3)
C29 C21 C22 C23 179.8(2)
C29 C21 C8 C7 -68.4(3)
C29 C21 C8 C3 114.8(3)
C29 C28 C27 C26 1.1(4)
C64 C66 C68 Co1 61.45(18)
C64 C66 C68 C70 3.7(3)
C64 C66 C68 C69 -171.8(3)
C48 C47 C39 C34 -5.7(3)
C48 C47 C39 C40 179.4(2)
C48 C47 C46 C45 -178.7(2)
C4 C9 C17 C16 173.5(2)
C4 C9 C17 C18 -5.3(3)
C4 C9 C10 C14 -172.3(2)
C4 C9 C10 C11 4.8(4)
C16 C17 C18 C19 66.1(3)
C16 C17 C18 C20 -58.8(3)
C2 N2 C33 C38 53.7(9)
C2 N2 C33 C34 -127.6(7)
C7 C8 C3 N1 175.52(18)
C7 C8 C3 C4 -6.3(3)
C7 C6 C5 C4 -2.5(3)
C58 C59 C51 C38 174.0(2)
C58 C59 C51 C52 -1.1(3)
C58 C59 C60 C62 56.5(3)
C58 C59 C60 C61 -67.0(3)
C53 C52 C56 C57 -178.7(2)
C68 C70 C00E Co1 62.67(18)
C68 C70 C00E C64 2.9(3)
C68 C70 C00E C63 -174.9(3)
C5 C6 C7 C8 3.7(3)
C5 C4 C3 N1 -174.42(19)
C5 C4 C3 C8 7.5(3)
C28 C29 C30 C31 62.8(3)
C28 C29 C30 C32 -61.4(3)
C35 C34 C39 C47 -72.3(3)
C35 C34 C39 C40 102.8(3)
C52 C56 C57 C58 -0.2(4)
C3 C8 C7 C6 0.7(3)
C3 C4 C5 C6 -3.0(3)
C26 C22 C23 C24 -59.5(3)
C26 C22 C23 C25 63.9(3)
C30 C29 C28 C27 179.2(2)
C14 C10 C11 C13 -48.0(3)
C14 C10 C11 C12 78.4(3)
C18 C17 C16 C15 177.9(2)
C41 C40 C44 C45 -174.8(2)
C60 C59 C51 C38 -5.3(3)
C60 C59 C51 C52 179.5(2)
C60 C59 C58 C57 178.9(2)
C11 C10 C14 C15 -178.0(2)
C54 C53 C52 C51 131.4(2)
C54 C53 C52 C56 -51.3(3)
C46 C47 C39 C34 174.25(19)
C46 C47 C39 C40 -0.6(3)
C46 C47 C48 C50 -66.7(3)
C46 C47 C48 C49 57.8(3)
C46 C45 C44 C40 -1.0(4)
C23 C22 C26 C27 -178.3(2)
C55 C53 C52 C51 -103.4(2)
C55 C53 C52 C56 73.9(3)
C65 C64 C66 Co1 -122.8(3)
C65 C64 C66 C68 174.8(3)
C65 C64 C66 C67 -0.8(4)
C44 C40 C41 C42 -28.5(3)
C44 C40 C41 C43 95.2(3)
C67 C66 C68 Co1 -123.1(3)
C67 C66 C68 C70 179.1(3)
C67 C66 C68 C69 3.6(5)
C71 C70 C00E Co1 -122.7(3)
C71 C70 C00E C64 177.4(2)
C71 C70 C00E C63 -0.3(4)
C71 C70 C68 Co1 123.5(3)
C71 C70 C68 C66 -178.6(2)
C71 C70 C68 C69 -3.0(4)
C63 C00E C64 Co1 -123.5(3)
C63 C00E C64 C66 177.2(2)
C63 C00E C64 C65 0.7(4)
