# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2352529'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H74 Co N10, C4 Co N4 O4'
_chemical_formula_sum            'C66 H74 Co2 N14 O4'
_chemical_formula_weight         1245.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.6926(7)
_cell_length_b                   15.7264(6)
_cell_length_c                   16.0729(8)
_cell_angle_alpha                109.687(4)
_cell_angle_beta                 90.185(4)
_cell_angle_gamma                117.019(4)
_cell_volume                     3268.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30456
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      4.73
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    4.431
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at home/near, HyPix3000'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33249
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.592
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  XtaLAB
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8244
_reflns_number_total             11853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     975
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.047
_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)+(0.1266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2009
_refine_special_details          ?
_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
 C46-C45
 1.5 with sigma of 0.02
 C11-C38 \\sim C11A-C38A
 with sigma of 0.02
 C30-C1 \\sim C30A-C1A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C38-C46 \\sim C38A-C46A
 with sigma of 0.04
 C19-C53 \\sim C19A-C53A
 with sigma of 0.04
 C26-C53 \\sim C26A-C53A
 with sigma of 0.02
 C62-C13 \\sim C13-C19 \\sim C19-C26
 with sigma of 0.02
 C38-C45 \\sim C38A-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C29-C2 \\sim C29A-C2A
 with sigma of 0.04
 C4-C38 \\sim C4A-C38A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C30-C2 \\sim C30A-C2A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.04
 C4-C11 \\sim C4A-C11A
 with sigma of 0.02
 C63-C11 \\sim C63-C11A
 with sigma of 0.04
 C63-C4 \\sim C63-C4A
 with sigma of 0.02
 C11-C45 \\sim C11A-C45A
 with sigma of 0.04
 C19-C26 \\sim C19A-C26A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C13-C19 \\sim C13A-C19A
 with sigma of 0.02
 C61-C13 \\sim C61-C13A
 with sigma of 0.04
 C62-C19 \\sim C62A-C19A
 with sigma of 0.04
 C62-C13 \\sim C62A-C13A
 with sigma of 0.02
 C13-C26 \\sim C13A-C26A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C19A \\sim C19 \\sim C26 \\sim C26A \\sim C53A \\sim C53: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C4 \\sim C4A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C28A \\sim C29 \\sim C29A \\sim C28: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C62A \\sim C62 \\sim C13A \\sim C13: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C11A) = Uanis(C11) = Uanis(C46) = Uanis(C46A) = Uanis(C45A) = Uanis(C45)
= Uanis(C38A) = Uanis(C38)
Uanis(C30A) = Uanis(C30) = Uanis(C2A) = Uanis(C2) = Uanis(C1A) = Uanis(C1)
Uanis(C19) = Uanis(C19A)
Uanis(C26) = Uanis(C26A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=FVAR(1)
 Sof(H63C)=Sof(H63D)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C11A)=Sof(H11C)=
 Sof(H11D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(2)
 Sof(H63A)=Sof(H63B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=FVAR(2)
 Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(3)
 Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C63(H63A,H63B), C63(H63C,H63D), C32(H32A,H32B), C27(H27A,
 H27B), C27(H27C,H27D), C33(H33A,H33B), C61(H61A,H61B), C61(H61C,H61D),
 C34(H34A,H34B), C28(H28A,H28B), C62(H62A,H62B), C35(H35A,H35B), C29(H29A,H29B),
  C30(H30A,H30B), C2(H2A,H2B), C13(H13A,H13B), C28A(H28C,H28D), C29A(H29C,H29D),
  C30A(H30C,H30D), C2A(H2AA,H2AB), C4(H4A,H4B), C11(H11A,H11B), C38(H38A,H38B),
 C45(H45A,H45B), C4A(H4AA,H4AB), C11A(H11C,H11D), C38A(H38C,H38D), C45A(H45C,
 H45D), C19(H19A,H19B), C26(H26A,H26B), C62A(H62C,H62D), C13A(H13C,H13D),
 C19A(H19C,H19D), C26A(H26C,H26D)
6.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C46(H46A,H46B,H46C), C53(H53A,H53B,
 H53C), C53A(H53D,H53E,H53F)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C43(H43), C9(H9), C7(H7), C50(H50), C48(H48), C8(H8),
 C16(H16), C49(H49), C23(H23), C24(H24), C17(H17), C58(H58), C55(H55), C42(H42),
  C21(H21), C56(H56), C40(H40), C57(H57), C41(H41), C22(H22)
6.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45963(3) 0.34040(4) 0.68913(3) 0.05895(17) Uani 1 1 d . . . . .
Co2 Co -0.06101(5) 0.26842(6) 0.74288(5) 0.0924(2) Uani 1 1 d . . . . .
N1 N 0.50897(18) 0.24909(19) 0.59641(17) 0.0609(6) Uani 1 1 d . . . . .
N2 N 0.60642(19) 0.4019(2) 0.74613(17) 0.0629(6) Uani 1 1 d . . . . .
N5 N 0.32007(19) 0.3090(2) 0.63823(17) 0.0625(6) Uani 1 1 d . . . . .
N4 N 0.36190(18) 0.2061(2) 0.71146(18) 0.0646(6) Uani 1 1 d . . . . .
N3 N 0.4771(2) 0.4465(2) 0.81984(18) 0.0670(6) Uani 1 1 d . . . . .
N6 N 0.48786(19) 0.4562(2) 0.63376(19) 0.0668(7) Uani 1 1 d . . . . .
N11 N 0.62679(18) 0.2102(2) 0.55595(19) 0.0660(6) Uani 1 1 d . . . . .
C3 C 0.6028(2) 0.2761(2) 0.6169(2) 0.0613(7) Uani 1 1 d . . . . .
N13 N 0.4300(2) 0.5475(2) 0.5971(2) 0.0769(8) Uani 1 1 d . . . . .
N14 N 0.2109(2) 0.0785(2) 0.6910(2) 0.0759(7) Uani 1 1 d . . . . .
C5 C 0.4699(2) 0.1618(2) 0.5189(2) 0.0607(7) Uani 1 1 d . . . . .
N12 N 0.5786(3) 0.5875(2) 0.93741(19) 0.0810(8) Uani 1 1 d . . . . .
C51 C 0.3117(2) 0.3770(3) 0.6108(2) 0.0682(8) Uani 1 1 d . . . . .
C14 C 0.6615(2) 0.3659(2) 0.6997(2) 0.0642(7) Uani 1 1 d . . . . .
C12 C 0.6442(3) 0.4841(3) 0.8245(2) 0.0696(8) Uani 1 1 d . . . . .
C37 C 0.2683(2) 0.1694(2) 0.6814(2) 0.0651(8) Uani 1 1 d . . . . .
C52 C 0.4080(2) 0.4613(3) 0.6136(2) 0.0675(8) Uani 1 1 d . . . . .
C47 C 0.2408(2) 0.2285(3) 0.6439(2) 0.0665(8) Uani 1 1 d . . . . .
C44 C 0.3674(3) 0.1378(3) 0.7441(2) 0.0683(8) Uani 1 1 d . . . . .
C10 C 0.5438(2) 0.1369(3) 0.4911(2) 0.0651(8) Uani 1 1 d . . . . .
O3 O -0.3248(3) 0.2334(3) 0.8361(3) 0.1369(14) Uani 1 1 d . . . . .
C18 C 0.5690(3) 0.5081(3) 0.8618(2) 0.0709(8) Uani 1 1 d . . . . .
C6 C 0.3759(2) 0.1001(3) 0.4691(2) 0.0688(8) Uani 1 1 d . . . . .
H6 H 0.325981 0.114373 0.486956 0.083 Uiso 1 1 calc R U . . .
N7 N 0.0303(3) 0.2823(4) 0.8349(3) 0.1308(16) Uani 1 1 d . . . . .
O4 O -0.1364(3) -0.0241(4) 0.5386(3) 0.166(2) Uani 1 1 d . . . . .
N9 N -0.1840(3) 0.2498(4) 0.7799(3) 0.1146(13) Uani 1 1 d . . . . .
C31 C 0.7208(2) 0.2103(3) 0.5507(3) 0.0749(9) Uani 1 1 d . . . . .
H31A H 0.709505 0.139864 0.525452 0.090 Uiso 1 1 calc R U . . .
H31B H 0.759827 0.243367 0.610565 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7614(2) 0.4140(3) 0.7295(3) 0.0789(9) Uani 1 1 d . . . . .
H15 H 0.800256 0.390840 0.696198 0.095 Uiso 1 1 calc R U . . .
C25 C 0.4227(3) 0.4862(3) 0.8690(2) 0.0764(9) Uani 1 1 d . . . . .
C54 C 0.5307(3) 0.6021(3) 0.6088(3) 0.0784(9) Uani 1 1 d . . . . .
O1 O 0.1110(4) 0.2828(4) 0.9556(4) 0.188(2) Uani 1 1 d . . . . .
C59 C 0.5657(3) 0.5446(3) 0.6315(2) 0.0704(8) Uani 1 1 d . . . . .
C43 C 0.4476(3) 0.1397(3) 0.7830(2) 0.0750(9) Uani 1 1 d . . . . .
H43 H 0.510434 0.192672 0.790645 0.090 Uiso 1 1 calc R U . . .
C9 C 0.5267(3) 0.0542(3) 0.4144(3) 0.0804(10) Uani 1 1 d . . . . .
H9 H 0.576179 0.039175 0.396349 0.096 Uiso 1 1 calc R U . . .
C20 C 0.4859(3) 0.5748(3) 0.9433(2) 0.0819(10) Uani 1 1 d . . . . .
C7 C 0.3592(3) 0.0177(3) 0.3929(3) 0.0787(9) Uani 1 1 d . . . . .
H7 H 0.296911 -0.024247 0.358284 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2207(3) 0.3640(3) 0.5861(3) 0.0889(11) Uani 1 1 d . . . . .
H50 H 0.214743 0.410639 0.566473 0.107 Uiso 1 1 calc R U . . .
C39 C 0.2732(3) 0.0575(3) 0.7320(3) 0.0760(9) Uani 1 1 d . . . . .
N10 N -0.0892(3) 0.1463(4) 0.6349(3) 0.1069(12) Uani 1 1 d . . . . .
C48 C 0.1486(3) 0.2127(3) 0.6200(3) 0.0822(10) Uani 1 1 d . . . . .
H48 H 0.093805 0.156677 0.623590 0.099 Uiso 1 1 calc R U . . .
C8 C 0.4339(3) -0.0052(3) 0.3656(3) 0.0836(10) Uani 1 1 d . . . . .
H8 H 0.419877 -0.061804 0.313339 0.100 Uiso 1 1 calc R U . . .
C63 C 0.1042(3) 0.0123(3) 0.6667(3) 0.0930(12) Uani 1 1 d D . . . .
H63A H 0.089183 -0.057744 0.656655 0.112 Uiso 0.379(8) 1 calc R U P A 1
H63B H 0.082008 0.012161 0.610156 0.112 Uiso 0.379(8) 1 calc R U P A 1
H63C H 0.088261 -0.059196 0.649916 0.112 Uiso 0.621(8) 1 calc R U P A 2
H63D H 0.079692 0.019123 0.615075 0.112 Uiso 0.621(8) 1 calc R U P A 2
C16 C 0.8009(3) 0.4979(3) 0.8107(3) 0.0904(11) Uani 1 1 d . . . . .
H16 H 0.867157 0.530381 0.833306 0.108 Uiso 1 1 calc R U . . .
C49 C 0.1393(3) 0.2814(4) 0.5909(3) 0.0947(12) Uani 1 1 d . . . . .
H49 H 0.077816 0.271874 0.574482 0.114 Uiso 1 1 calc R U . . .
C32 C 0.7755(3) 0.2684(4) 0.4915(3) 0.0906(11) Uani 1 1 d . . . . .
H32A H 0.733450 0.238259 0.433625 0.109 Uiso 1 1 calc R U . . .
H32B H 0.789672 0.339618 0.519375 0.109 Uiso 1 1 calc R U . . .
C23 C 0.2904(4) 0.5096(4) 0.9182(3) 0.1032(14) Uani 1 1 d . . . . .
H23 H 0.224232 0.489118 0.910763 0.124 Uiso 1 1 calc R U . . .
C27 C 0.6680(4) 0.6773(3) 0.9983(3) 0.1021(14) Uani 1 1 d D . . . .
H27A H 0.710493 0.653642 1.014578 0.122 Uiso 0.792(13) 1 calc R U P B 1
H27B H 0.651017 0.711029 1.052916 0.122 Uiso 0.792(13) 1 calc R U P B 1
H27C H 0.722495 0.664988 0.984188 0.122 Uiso 0.208(13) 1 calc R U P B 2
H27D H 0.662216 0.681624 1.059427 0.122 Uiso 0.208(13) 1 calc R U P B 2
O2 O 0.1137(5) 0.5100(6) 0.6652(7) 0.241(4) Uani 1 1 d . . . . .
C68 C -0.2519(3) 0.2426(4) 0.8095(3) 0.0918(12) Uani 1 1 d . . . . .
C24 C 0.3230(3) 0.4530(3) 0.8561(3) 0.0891(11) Uani 1 1 d . . . . .
H24 H 0.280312 0.394456 0.807112 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7440(3) 0.5333(3) 0.8579(3) 0.0875(11) Uani 1 1 d . . . . .
H17 H 0.771487 0.590055 0.912045 0.105 Uiso 1 1 calc R U . . .
C58 C 0.6656(3) 0.5801(3) 0.6472(3) 0.0810(10) Uani 1 1 d . . . . .
H58 H 0.690631 0.542675 0.662136 0.097 Uiso 1 1 calc R U . . .
C55 C 0.5931(4) 0.6959(3) 0.6014(3) 0.0950(12) Uani 1 1 d . . . . .
H55 H 0.569128 0.734010 0.586133 0.114 Uiso 1 1 calc R U . . .
C42 C 0.4299(4) 0.0597(4) 0.8098(3) 0.0957(12) Uani 1 1 d . . . . .
H42 H 0.481918 0.058463 0.836280 0.115 Uiso 1 1 calc R U . . .
C21 C 0.4515(5) 0.6314(4) 1.0061(3) 0.1066(15) Uani 1 1 d . . . . .
H21 H 0.493247 0.690181 1.055421 0.128 Uiso 1 1 calc R U . . .
C74 C -0.1124(3) 0.0624(5) 0.5873(4) 0.1102(16) Uani 1 1 d . . . . .
C56 C 0.6896(4) 0.7287(3) 0.6173(3) 0.1012(13) Uani 1 1 d . . . . .
H56 H 0.733016 0.790865 0.612976 0.121 Uiso 1 1 calc R U . . .
C33 C 0.8675(3) 0.2663(4) 0.4768(4) 0.1052(14) Uani 1 1 d . . . . .
H33A H 0.853478 0.195320 0.446444 0.126 Uiso 1 1 calc R U . . .
H33B H 0.909017 0.294126 0.534582 0.126 Uiso 1 1 calc R U . . .
C61 C 0.3668(4) 0.5891(4) 0.5822(4) 0.1046(14) Uani 1 1 d D . . . .
H61A H 0.311181 0.535190 0.535325 0.126 Uiso 0.522(9) 1 calc R U P C 1
H61B H 0.402488 0.644484 0.561326 0.126 Uiso 0.522(9) 1 calc R U P C 1
H61C H 0.299773 0.534060 0.563164 0.126 Uiso 0.478(9) 1 calc R U P C 2
H61D H 0.384566 0.614716 0.534336 0.126 Uiso 0.478(9) 1 calc R U P C 2
C40 C 0.2559(4) -0.0232(4) 0.7585(4) 0.1050(14) Uani 1 1 d . . . . .
H40 H 0.193343 -0.077048 0.749951 0.126 Uiso 1 1 calc R U . . .
C57 C 0.7255(3) 0.6721(3) 0.6398(3) 0.0916(11) Uani 1 1 d . . . . .
H57 H 0.792467 0.697325 0.650311 0.110 Uiso 1 1 calc R U . . .
N8 N -0.0054(4) 0.3918(4) 0.7131(4) 0.1376(17) Uani 1 1 d . . . . .
C41 C 0.3357(4) -0.0194(4) 0.7979(4) 0.1116(15) Uani 1 1 d . . . . .
H41 H 0.326615 -0.071734 0.817420 0.134 Uiso 1 1 calc R U . . .
C34 C 0.9223(4) 0.3291(4) 0.4202(4) 0.1153(16) Uani 1 1 d . . . . .
H34A H 0.886349 0.292683 0.358828 0.138 Uiso 1 1 calc R U . . .
H34B H 0.923306 0.395049 0.443458 0.138 Uiso 1 1 calc R U . . .
C28 C 0.7222(6) 0.7546(6) 0.9555(5) 0.114(3) Uani 0.792(13) 1 d D U P B 1
H28A H 0.784667 0.805420 0.994697 0.137 Uiso 0.792(13) 1 calc R U P B 1
H28B H 0.735193 0.718444 0.899353 0.137 Uiso 0.792(13) 1 calc R U P B 1
C36 C 1.0734(5) 0.4111(6) 0.3664(5) 0.156(3) Uani 1 1 d . . . . .
H36A H 1.041989 0.374485 0.304371 0.233 Uiso 1 1 calc R U . . .
H36B H 1.139726 0.424835 0.371647 0.233 Uiso 1 1 calc R U . . .
H36C H 1.071845 0.475141 0.389404 0.233 Uiso 1 1 calc R U . . .
C71 C 0.0694(4) 0.2828(4) 0.8938(4) 0.1173(17) Uani 1 1 d . . . . .
C22 C 0.3529(5) 0.5965(4) 0.9917(4) 0.1125(16) Uani 1 1 d . . . . .
H22 H 0.327450 0.632253 1.032678 0.135 Uiso 1 1 calc R U . . .
C62 C 0.3318(12) 0.6284(12) 0.6637(9) 0.125(5) Uani 0.522(9) 1 d D U P C 1
H62A H 0.280533 0.640975 0.646657 0.151 Uiso 0.522(9) 1 calc R U P C 1
H62B H 0.303511 0.575407 0.688501 0.151 Uiso 0.522(9) 1 calc R U P C 1
C35 C 1.0216(4) 0.3477(6) 0.4189(6) 0.151(3) Uani 1 1 d . . . . .
H35A H 1.020803 0.281882 0.393400 0.181 Uiso 1 1 calc R U . . .
H35B H 1.057374 0.382224 0.480202 0.181 Uiso 1 1 calc R U . . .
C77 C 0.0494(6) 0.4483(6) 0.6935(6) 0.147(2) Uani 1 1 d . . . . .
C29 C 0.6784(11) 0.8065(11) 0.9379(13) 0.172(5) Uani 0.792(13) 1 d D U P B 1
H29A H 0.666781 0.843722 0.994384 0.207 Uiso 0.792(13) 1 calc R U P B 1
H29B H 0.615190 0.755407 0.900087 0.207 Uiso 0.792(13) 1 calc R U P B 1
C30 C 0.7306(16) 0.8830(12) 0.8928(13) 0.247(5) Uani 0.792(13) 1 d D . P B 1
H30A H 0.795465 0.930258 0.928700 0.296 Uiso 0.792(13) 1 calc R U P B 1
H30B H 0.738552 0.843976 0.835026 0.296 Uiso 0.792(13) 1 calc R U P B 1
C1 C 0.7641(16) 1.0256(12) 0.8449(13) 0.247(5) Uani 0.792(13) 1 d D . P B 1
H1A H 0.732331 1.062449 0.836093 0.370 Uiso 0.792(13) 1 calc R U P B 1
H1B H 0.822745 1.072646 0.889081 0.370 Uiso 0.792(13) 1 calc R U P B 1
H1C H 0.779907 0.994415 0.789096 0.370 Uiso 0.792(13) 1 calc R U P B 1
C2 C 0.6955(12) 0.9408(10) 0.8777(11) 0.247(5) Uani 0.792(13) 1 d D . P B 1
H2A H 0.678603 0.973523 0.932940 0.296 Uiso 0.792(13) 1 calc R U P B 1
H2B H 0.635880 0.895503 0.833224 0.296 Uiso 0.792(13) 1 calc R U P B 1
C13 C 0.4069(13) 0.7237(12) 0.7342(11) 0.171(6) Uani 0.522(9) 1 d D U P C 1
H13A H 0.436882 0.777531 0.710455 0.206 Uiso 0.522(9) 1 calc R U P C 1
H13B H 0.457183 0.711665 0.754635 0.206 Uiso 0.522(9) 1 calc R U P C 1
C28A C 0.691(3) 0.7789(17) 0.995(3) 0.133(9) Uani 0.208(13) 1 d D U P B 2
H28C H 0.691981 0.821179 1.055048 0.160 Uiso 0.208(13) 1 calc R U P B 2
H28D H 0.758231 0.808573 0.985893 0.160 Uiso 0.208(13) 1 calc R U P B 2
C29A C 0.643(3) 0.797(3) 0.938(4) 0.129(9) Uani 0.208(13) 1 d D U P B 2
H29C H 0.585195 0.796256 0.960944 0.154 Uiso 0.208(13) 1 calc R U P B 2
H29D H 0.621444 0.742033 0.879589 0.154 Uiso 0.208(13) 1 calc R U P B 2
C30A C 0.705(5) 0.902(3) 0.928(3) 0.247(5) Uani 0.208(13) 1 d D . P B 2
H30C H 0.666690 0.936791 0.934230 0.296 Uiso 0.208(13) 1 calc R U P B 2
H30D H 0.761115 0.944480 0.976910 0.296 Uiso 0.208(13) 1 calc R U P B 2
C2A C 0.736(6) 0.891(4) 0.849(4) 0.247(5) Uani 0.208(13) 1 d D . P B 2
H2AA H 0.682794 0.834293 0.801369 0.296 Uiso 0.208(13) 1 calc R U P B 2
H2AB H 0.788402 0.875287 0.850337 0.296 Uiso 0.208(13) 1 calc R U P B 2
C1A C 0.772(6) 0.991(4) 0.829(5) 0.247(5) Uani 0.208(13) 1 d D . P B 2
H1AA H 0.792884 0.980811 0.772471 0.370 Uiso 0.208(13) 1 calc R U P B 2
H1AB H 0.719283 1.006551 0.826971 0.370 Uiso 0.208(13) 1 calc R U P B 2
H1AC H 0.824827 1.047519 0.875910 0.370 Uiso 0.208(13) 1 calc R U P B 2
C4 C 0.0472(18) 0.0428(17) 0.7344(14) 0.102(6) Uani 0.379(8) 1 d D U P A 1
H4A H 0.093325 0.087590 0.790635 0.122 Uiso 0.379(8) 1 calc R U P A 1
H4B H 0.028844 0.085923 0.716080 0.122 Uiso 0.379(8) 1 calc R U P A 1
C11 C -0.0311(15) -0.0208(17) 0.7546(16) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H11A H -0.082274 -0.060318 0.701727 0.231 Uiso 0.379(8) 1 calc R U P A 1
H11B H -0.052251 0.019729 0.800696 0.231 Uiso 0.379(8) 1 calc R U P A 1
C38 C -0.020(4) -0.100(2) 0.789(2) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H38A H -0.085392 -0.155451 0.779975 0.231 Uiso 0.379(8) 1 calc R U P A 1
H38B H 0.013113 -0.128851 0.747412 0.231 Uiso 0.379(8) 1 calc R U P A 1
C45 C 0.0276(19) -0.0765(19) 0.8796(16) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H45A H 0.082293 -0.007165 0.899974 0.231 Uiso 0.379(8) 1 calc R U P A 1
H45B H -0.018392 -0.074862 0.919432 0.231 Uiso 0.379(8) 1 calc R U P A 1
C46 C 0.0617(17) -0.1392(18) 0.8925(16) 0.192(3) Uani 0.379(8) 1 d D . P A 1
H46A H 0.090140 -0.113051 0.954745 0.288 Uiso 0.379(8) 1 calc R U P A 1
H46B H 0.008582 -0.208086 0.875720 0.288 Uiso 0.379(8) 1 calc R U P A 1
H46C H 0.109902 -0.139962 0.856139 0.288 Uiso 0.379(8) 1 calc R U P A 1
C4A C 0.0548(13) 0.0418(14) 0.7448(13) 0.150(6) Uani 0.621(8) 1 d D U P A 2
H4AA H 0.082699 0.116263 0.766848 0.180 Uiso 0.621(8) 1 calc R U P A 2
H4AB H -0.012941 0.013164 0.718963 0.180 Uiso 0.621(8) 1 calc R U P A 2
C11A C 0.0547(12) 0.0186(10) 0.8158(10) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H11C H 0.031206 0.057358 0.860809 0.231 Uiso 0.621(8) 1 calc R U P A 2
H11D H 0.121444 0.041482 0.840350 0.231 Uiso 0.621(8) 1 calc R U P A 2
C38A C -0.008(3) -0.0989(13) 0.7998(13) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H38C H -0.073775 -0.123916 0.770612 0.231 Uiso 0.621(8) 1 calc R U P A 2
H38D H 0.018993 -0.137426 0.759358 0.231 Uiso 0.621(8) 1 calc R U P A 2
C45A C -0.0127(13) -0.1198(12) 0.8847(10) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H45C H 0.049285 -0.071795 0.925511 0.231 Uiso 0.621(8) 1 calc R U P A 2
H45D H -0.062192 -0.106780 0.913374 0.231 Uiso 0.621(8) 1 calc R U P A 2
C46A C -0.0317(12) -0.2114(11) 0.8726(9) 0.192(3) Uani 0.621(8) 1 d D . P A 2
H46D H -0.100513 -0.256846 0.853138 0.288 Uiso 0.621(8) 1 calc R U P A 2
H46E H -0.010722 -0.212971 0.928063 0.288 Uiso 0.621(8) 1 calc R U P A 2
H46F H 0.001958 -0.233516 0.827656 0.288 Uiso 0.621(8) 1 calc R U P A 2
C19 C 0.360(2) 0.757(2) 0.8117(12) 0.232(7) Uani 0.522(9) 1 d D U P C 1
H19A H 0.332027 0.794199 0.795918 0.278 Uiso 0.522(9) 1 calc R U P C 1
H19B H 0.306437 0.694404 0.812928 0.278 Uiso 0.522(9) 1 calc R U P C 1
C26 C 0.4125(19) 0.8184(19) 0.9027(12) 0.245(6) Uani 0.522(9) 1 d D U P C 1
H26A H 0.425933 0.772200 0.920973 0.294 Uiso 0.522(9) 1 calc R U P C 1
H26B H 0.474899 0.868629 0.896712 0.294 Uiso 0.522(9) 1 calc R U P C 1
C53 C 0.288(3) 0.802(3) 0.950(2) 0.322(16) Uani 0.522(9) 1 d . U P C 2
H53A H 0.227093 0.796332 0.963601 0.483 Uiso 0.522(9) 1 calc R U P C 2
H53B H 0.317878 0.788296 0.992338 0.483 Uiso 0.522(9) 1 calc R U P C 2
H53C H 0.330600 0.870552 0.952210 0.483 Uiso 0.522(9) 1 calc R U P C 2
C62A C 0.375(2) 0.6767(16) 0.6675(10) 0.144(7) Uani 0.478(9) 1 d D U P C 2
H62C H 0.436760 0.737456 0.676158 0.173 Uiso 0.478(9) 1 calc R U P C 2
H62D H 0.324039 0.692605 0.656673 0.173 Uiso 0.478(9) 1 calc R U P C 2
C13A C 0.3683(16) 0.6591(15) 0.7510(9) 0.157(6) Uani 0.478(9) 1 d D U P C 2
H13C H 0.422040 0.647481 0.762617 0.188 Uiso 0.478(9) 1 calc R U P C 2
H13D H 0.309078 0.594761 0.739481 0.188 Uiso 0.478(9) 1 calc R U P C 2
C19A C 0.368(2) 0.737(2) 0.8379(13) 0.232(7) Uani 0.478(9) 1 d D U P C 2
H19C H 0.399603 0.732900 0.887661 0.278 Uiso 0.478(9) 1 calc R U P C 2
H19D H 0.407410 0.805498 0.837819 0.278 Uiso 0.478(9) 1 calc R U P C 2
C26A C 0.2718(18) 0.7226(19) 0.8533(15) 0.245(6) Uani 0.478(9) 1 d D U P C 2
H26C H 0.229483 0.652828 0.849483 0.294 Uiso 0.478(9) 1 calc R U P C 2
H26D H 0.242280 0.735567 0.809119 0.294 Uiso 0.478(9) 1 calc R U P C 2
C53A C 0.392(2) 0.873(2) 0.9774(13) 0.226(11) Uani 0.478(9) 1 d . U P C 1
H53D H 0.444247 0.904840 1.027075 0.339 Uiso 0.478(9) 1 calc R U P C 1
H53E H 0.382633 0.924940 0.966618 0.339 Uiso 0.478(9) 1 calc R U P C 1
H53F H 0.332915 0.827031 0.991251 0.339 Uiso 0.478(9) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.111(2) . ?
Co1 N2 2.109(3) . ?
Co1 N5 2.108(2) . ?
Co1 N4 2.124(3) . ?
Co1 N3 2.120(3) . ?
Co1 N6 2.160(3) . ?
Co2 N7 1.942(4) . ?
Co2 N9 1.942(4) . ?
Co2 N10 1.967(5) . ?
Co2 N8 1.961(6) . ?
N1 C3 1.339(4) . ?
N1 C5 1.375(4) . ?
N2 C14 1.337(4) . ?
N2 C12 1.346(4) . ?
N5 C51 1.341(4) . ?
N5 C47 1.345(4) . ?
N4 C37 1.326(4) . ?
N4 C44 1.378(4) . ?
N3 C18 1.325(4) . ?
N3 C25 1.377(4) . ?
N6 C52 1.337(4) . ?
N6 C59 1.384(4) . ?
N11 C3 1.360(4) . ?
N11 C10 1.389(4) . ?
N11 C31 1.478(4) . ?
C3 C14 1.469(5) . ?
N13 C52 1.359(4) . ?
N13 C54 1.389(5) . ?
N13 C61 1.469(5) . ?
N14 C37 1.363(4) . ?
N14 C39 1.390(5) . ?
N14 C63 1.476(5) . ?
C5 C10 1.412(4) . ?
C5 C6 1.388(5) . ?
N12 C18 1.365(4) . ?
N12 C20 1.383(5) . ?
N12 C27 1.477(5) . ?
C51 C52 1.477(5) . ?
C51 C50 1.384(5) . ?
C14 C15 1.391(5) . ?
C12 C18 1.468(5) . ?
C12 C17 1.397(5) . ?
C37 C47 1.468(5) . ?
C47 C48 1.381(5) . ?
C44 C43 1.388(5) . ?
C44 C39 1.398(5) . ?
C10 C9 1.373(5) . ?
O3 C68 1.186(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
N7 C71 1.123(7) . ?
O4 C74 1.192(7) . ?
N9 C68 1.143(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.534(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C25 C20 1.403(5) . ?
C25 C24 1.395(6) . ?
C54 C59 1.387(5) . ?
C54 C55 1.399(6) . ?
O1 C71 1.186(7) . ?
C59 C58 1.392(5) . ?
C43 H43 0.9300 . ?
C43 C42 1.377(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.369(5) . ?
C20 C21 1.392(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.374(6) . ?
C39 C40 1.384(6) . ?
N10 C74 1.158(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(6) . ?
C8 H8 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C63 H63D 0.9700 . ?
C63 C4 1.503(14) . ?
C63 C4A 1.527(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(6) . ?
C49 H49 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.477(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(6) . ?
C23 C22 1.383(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C27 C28 1.516(8) . ?
C27 C28A 1.489(16) . ?
O2 C77 1.255(10) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.368(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.351(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.392(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.544(7) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C61 H61D 0.9700 . ?
C61 C62 1.472(12) . ?
C61 C62A 1.537(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.370(7) . ?
C57 H57 0.9300 . ?
N8 C77 1.061(9) . ?
C41 H41 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.450(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.373(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C35 1.483(8) . ?
C22 H22 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C13 1.470(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.529(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C2 1.339(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.545(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C19 1.508(15) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.36(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.55(2) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C2A 1.35(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C1A 1.56(2) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C11 1.31(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C38 1.60(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C45 1.48(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.385(14) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C11A 1.310(17) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C38A 1.574(19) . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C45A 1.502(17) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C46A 1.275(15) . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C26 1.436(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C53A 1.36(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C26A 1.56(3) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C13A 1.454(14) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C19A 1.514(14) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C26A 1.465(18) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?

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
_geom_angle_publ_flag
N1 Co1 N4 87.99(10) . . ?
N1 Co1 N3 149.94(10) . . ?
N1 Co1 N6 100.23(10) . . ?
N2 Co1 N1 75.31(10) . . ?
N2 Co1 N4 114.07(10) . . ?
N2 Co1 N3 75.92(10) . . ?
N2 Co1 N6 95.04(10) . . ?
N5 Co1 N1 112.11(10) . . ?
N5 Co1 N2 168.88(10) . . ?
N5 Co1 N4 75.27(10) . . ?
N5 Co1 N3 97.66(10) . . ?
N5 Co1 N6 75.77(10) . . ?
N4 Co1 N6 150.89(10) . . ?
N3 Co1 N4 95.87(11) . . ?
N3 Co1 N6 90.79(11) . . ?
N7 Co2 N9 112.8(2) . . ?
N7 Co2 N10 108.8(2) . . ?
N7 Co2 N8 110.2(3) . . ?
N9 Co2 N10 107.55(18) . . ?
N9 Co2 N8 107.8(2) . . ?
N8 Co2 N10 109.7(2) . . ?
C3 N1 Co1 115.8(2) . . ?
C3 N1 C5 106.5(2) . . ?
C5 N1 Co1 137.6(2) . . ?
C14 N2 Co1 119.6(2) . . ?
C14 N2 C12 121.9(3) . . ?
C12 N2 Co1 118.1(2) . . ?
C51 N5 Co1 119.0(2) . . ?
C51 N5 C47 120.9(3) . . ?
C47 N5 Co1 119.6(2) . . ?
C37 N4 Co1 115.5(2) . . ?
C37 N4 C44 106.6(3) . . ?
C44 N4 Co1 137.7(2) . . ?
C18 N3 Co1 113.9(2) . . ?
C18 N3 C25 106.8(3) . . ?
C25 N3 Co1 137.6(2) . . ?
C52 N6 Co1 112.8(2) . . ?
C52 N6 C59 106.0(3) . . ?
C59 N6 Co1 138.9(2) . . ?
C3 N11 C10 107.3(2) . . ?
C3 N11 C31 130.6(3) . . ?
C10 N11 C31 122.1(3) . . ?
N1 C3 N11 111.6(3) . . ?
N1 C3 C14 117.8(3) . . ?
N11 C3 C14 130.5(3) . . ?
C52 N13 C54 106.7(3) . . ?
C52 N13 C61 130.0(4) . . ?
C54 N13 C61 122.8(3) . . ?
C37 N14 C39 106.2(3) . . ?
C37 N14 C63 129.8(3) . . ?
C39 N14 C63 124.0(3) . . ?
N1 C5 C10 108.9(3) . . ?
N1 C5 C6 131.2(3) . . ?
C6 C5 C10 119.8(3) . . ?
C18 N12 C20 106.4(3) . . ?
C18 N12 C27 129.2(4) . . ?
C20 N12 C27 124.1(3) . . ?
N5 C51 C52 111.5(3) . . ?
N5 C51 C50 120.2(3) . . ?
C50 C51 C52 128.2(3) . . ?
N2 C14 C3 111.1(3) . . ?
N2 C14 C15 121.0(3) . . ?
C15 C14 C3 127.8(3) . . ?
N2 C12 C18 111.2(3) . . ?
N2 C12 C17 118.9(3) . . ?
C17 C12 C18 129.9(3) . . ?
N4 C37 N14 112.2(3) . . ?
N4 C37 C47 118.4(3) . . ?
N14 C37 C47 129.5(3) . . ?
N6 C52 N13 111.8(3) . . ?
N6 C52 C51 119.0(3) . . ?
N13 C52 C51 129.2(3) . . ?
N5 C47 C37 110.9(3) . . ?
N5 C47 C48 120.7(3) . . ?
C48 C47 C37 128.3(3) . . ?
N4 C44 C43 130.3(3) . . ?
N4 C44 C39 108.5(3) . . ?
C43 C44 C39 121.2(3) . . ?
N11 C10 C5 105.6(3) . . ?
C9 C10 N11 132.2(3) . . ?
C9 C10 C5 122.2(3) . . ?
N3 C18 N12 112.0(3) . . ?
N3 C18 C12 119.0(3) . . ?
N12 C18 C12 129.1(3) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.1 . . ?
C71 N7 Co2 168.2(6) . . ?
C68 N9 Co2 173.7(4) . . ?
N11 C31 H31A 109.7 . . ?
N11 C31 H31B 109.7 . . ?
N11 C31 C32 109.8(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.5(4) . . ?
C16 C15 H15 121.2 . . ?
N3 C25 C20 108.3(3) . . ?
N3 C25 C24 131.5(3) . . ?
C24 C25 C20 120.3(4) . . ?
N13 C54 C55 131.6(4) . . ?
C59 C54 N13 106.5(3) . . ?
C59 C54 C55 121.9(4) . . ?
N6 C59 C54 109.0(3) . . ?
N6 C59 C58 131.3(3) . . ?
C54 C59 C58 119.7(3) . . ?
C44 C43 H43 121.5 . . ?
C42 C43 C44 117.0(4) . . ?
C42 C43 H43 121.5 . . ?
C10 C9 H9 121.4 . . ?
C8 C9 C10 117.2(3) . . ?
C8 C9 H9 121.4 . . ?
N12 C20 C25 106.6(3) . . ?
N12 C20 C21 132.0(4) . . ?
C21 C20 C25 121.4(5) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C51 C50 H50 120.4 . . ?
C49 C50 C51 119.2(4) . . ?
C49 C50 H50 120.4 . . ?
N14 C39 C44 106.5(3) . . ?
C40 C39 N14 131.9(4) . . ?
C40 C39 C44 121.6(4) . . ?
C74 N10 Co2 162.3(5) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.8(4) . . ?
C49 C48 H48 120.6 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N14 C63 H63A 108.3 . . ?
N14 C63 H63B 108.3 . . ?
N14 C63 H63C 109.4 . . ?
N14 C63 H63D 109.4 . . ?
N14 C63 C4 115.8(11) . . ?
N14 C63 C4A 111.2(9) . . ?
H63A C63 H63B 107.4 . . ?
H63C C63 H63D 108.0 . . ?
C4 C63 H63A 108.3 . . ?
C4 C63 H63B 108.3 . . ?
C4A C63 H63C 109.4 . . ?
C4A C63 H63D 109.4 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.8(4) . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C24 C23 H23 119.0 . . ?
C24 C23 C22 121.9(5) . . ?
C22 C23 H23 119.0 . . ?
N12 C27 H27A 109.2 . . ?
N12 C27 H27B 109.2 . . ?
N12 C27 H27C 108.3 . . ?
N12 C27 H27D 108.3 . . ?
N12 C27 C28 112.2(4) . . ?
N12 C27 C28A 115.9(12) . . ?
H27A C27 H27B 107.9 . . ?
H27C C27 H27D 107.4 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C28A C27 H27C 108.3 . . ?
C28A C27 H27D 108.3 . . ?
N9 C68 O3 176.8(5) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 C25 117.6(4) . . ?
C23 C24 H24 121.2 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C59 C58 H58 121.2 . . ?
C57 C58 C59 117.7(4) . . ?
C57 C58 H58 121.2 . . ?
C54 C55 H55 121.4 . . ?
C56 C55 C54 117.2(4) . . ?
C56 C55 H55 121.4 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.2(4) . . ?
C41 C42 H42 119.4 . . ?
C20 C21 H21 121.6 . . ?
C22 C21 C20 116.9(5) . . ?
C22 C21 H21 121.6 . . ?
N10 C74 O4 179.7(9) . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.6(4) . . ?
C57 C56 H56 119.2 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C32 C33 C34 112.2(4) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
N13 C61 H61A 109.0 . . ?
N13 C61 H61B 109.0 . . ?
N13 C61 H61C 109.2 . . ?
N13 C61 H61D 109.2 . . ?
N13 C61 C62 112.9(9) . . ?
N13 C61 C62A 111.9(9) . . ?
H61A C61 H61B 107.8 . . ?
H61C C61 H61D 107.9 . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C62A C61 H61C 109.2 . . ?
C62A C61 H61D 109.2 . . ?
C39 C40 H40 121.8 . . ?
C41 C40 C39 116.4(4) . . ?
C41 C40 H40 121.8 . . ?
C58 C57 C56 122.0(4) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C77 N8 Co2 153.9(7) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 C42 122.6(4) . . ?
C40 C41 H41 118.7 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.7(5) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C27 C28 H28A 107.9 . . ?
C27 C28 H28B 107.9 . . ?
H28A C28 H28B 107.2 . . ?
C29 C28 C27 117.8(9) . . ?
C29 C28 H28A 107.9 . . ?
C29 C28 H28B 107.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
N7 C71 O1 179.4(8) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 H22 119.1 . . ?
C61 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
H62A C62 H62B 107.5 . . ?
C13 C62 C61 114.8(12) . . ?
C13 C62 H62A 108.6 . . ?
C13 C62 H62B 108.6 . . ?
C34 C35 C36 113.4(6) . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N8 C77 O2 175.8(11) . . ?
C28 C29 H29A 107.6 . . ?
C28 C29 H29B 107.6 . . ?
C28 C29 C30 118.7(13) . . ?
H29A C29 H29B 107.1 . . ?
C30 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
C29 C30 H30A 106.7 . . ?
C29 C30 H30B 106.7 . . ?
H30A C30 H30B 106.6 . . ?
C2 C30 C29 122.5(16) . . ?
C2 C30 H30A 106.7 . . ?
C2 C30 H30B 106.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C30 C2 C1 116.0(15) . . ?
C30 C2 H2A 108.3 . . ?
C30 C2 H2B 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C62 C13 H13A 109.9 . . ?
C62 C13 H13B 109.9 . . ?
C62 C13 C19 109.0(17) . . ?
H13A C13 H13B 108.3 . . ?
C19 C13 H13A 109.9 . . ?
C19 C13 H13B 109.9 . . ?
C27 C28A H28C 105.5 . . ?
C27 C28A H28D 105.5 . . ?
H28C C28A H28D 106.0 . . ?
C29A C28A C27 127(2) . . ?
C29A C28A H28C 105.5 . . ?
C29A C28A H28D 105.5 . . ?
C28A C29A H29C 108.9 . . ?
C28A C29A H29D 108.9 . . ?
C28A C29A C30A 113(3) . . ?
H29C C29A H29D 107.7 . . ?
C30A C29A H29C 108.9 . . ?
C30A C29A H29D 108.9 . . ?
C29A C30A H30C 108.9 . . ?
C29A C30A H30D 108.9 . . ?
H30C C30A H30D 107.8 . . ?
C2A C30A C29A 113(3) . . ?
C2A C30A H30C 108.9 . . ?
C2A C30A H30D 108.9 . . ?
C30A C2A H2AA 109.2 . . ?
C30A C2A H2AB 109.2 . . ?
C30A C2A C1A 112(3) . . ?
H2AA C2A H2AB 107.9 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C63 C4 H4A 105.9 . . ?
C63 C4 H4B 105.9 . . ?
H4A C4 H4B 106.2 . . ?
C11 C4 C63 125.8(18) . . ?
C11 C4 H4A 105.9 . . ?
C11 C4 H4B 105.9 . . ?
C4 C11 H11A 108.3 . . ?
C4 C11 H11B 108.3 . . ?
C4 C11 C38 116(3) . . ?
H11A C11 H11B 107.4 . . ?
C38 C11 H11A 108.3 . . ?
C38 C11 H11B 108.3 . . ?
C11 C38 H38A 105.6 . . ?
C11 C38 H38B 105.6 . . ?
H38A C38 H38B 106.1 . . ?
C45 C38 C11 127(2) . . ?
C45 C38 H38A 105.6 . . ?
C45 C38 H38B 105.6 . . ?
C38 C45 H45A 107.2 . . ?
C38 C45 H45B 107.2 . . ?
H45A C45 H45B 106.8 . . ?
C46 C45 C38 121(2) . . ?
C46 C45 H45A 107.2 . . ?
C46 C45 H45B 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C63 C4A H4AA 106.4 . . ?
C63 C4A H4AB 106.4 . . ?
H4AA C4A H4AB 106.4 . . ?
C11A C4A C63 123.9(14) . . ?
C11A C4A H4AA 106.4 . . ?
C11A C4A H4AB 106.4 . . ?
C4A C11A H11C 108.3 . . ?
C4A C11A H11D 108.3 . . ?
C4A C11A C38A 115.9(15) . . ?
H11C C11A H11D 107.4 . . ?
C38A C11A H11C 108.3 . . ?
C38A C11A H11D 108.3 . . ?
C11A C38A H38C 108.8 . . ?
C11A C38A H38D 108.8 . . ?
H38C C38A H38D 107.7 . . ?
C45A C38A C11A 113.6(13) . . ?
C45A C38A H38C 108.8 . . ?
C45A C38A H38D 108.8 . . ?
C38A C45A H45C 108.7 . . ?
C38A C45A H45D 108.7 . . ?
H45C C45A H45D 107.6 . . ?
C46A C45A C38A 114.1(13) . . ?
C46A C45A H45C 108.7 . . ?
C46A C45A H45D 108.7 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C13 C19 H19A 106.5 . . ?
C13 C19 H19B 106.5 . . ?
H19A C19 H19B 106.5 . . ?
C26 C19 C13 123(2) . . ?
C26 C19 H19A 106.5 . . ?
C26 C19 H19B 106.5 . . ?
C19 C26 H26A 104.0 . . ?
C19 C26 H26B 104.0 . . ?
H26A C26 H26B 105.5 . . ?
C53A C26 C19 133(2) . . ?
C53A C26 H26A 104.0 . . ?
C53A C26 H26B 104.0 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C26A C53 H53A 109.5 . . ?
C26A C53 H53B 109.5 . . ?
C26A C53 H53C 109.5 . . ?
C61 C62A H62C 107.9 . . ?
C61 C62A H62D 107.9 . . ?
H62C C62A H62D 107.2 . . ?
C13A C62A C61 117.5(13) . . ?
C13A C62A H62C 107.9 . . ?
C13A C62A H62D 107.9 . . ?
C62A C13A H13C 106.8 . . ?
C62A C13A H13D 106.8 . . ?
C62A C13A C19A 122.2(17) . . ?
H13C C13A H13D 106.6 . . ?
C19A C13A H13C 106.8 . . ?
C19A C13A H13D 106.8 . . ?
C13A C19A H19C 108.6 . . ?
C13A C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C26A C19A C13A 115(2) . . ?
C26A C19A H19C 108.6 . . ?
C26A C19A H19D 108.6 . . ?
C53 C26A H26C 110.6 . . ?
C53 C26A H26D 110.6 . . ?
C19A C26A C53 106(2) . . ?
C19A C26A H26C 110.6 . . ?
C19A C26A H26D 110.6 . . ?
H26C C26A H26D 108.7 . . ?
C26 C53A H53D 109.5 . . ?
C26 C53A H53E 109.5 . . ?
C26 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C3 N11 177.0(2) . . . . ?
Co1 N1 C3 C14 -0.8(4) . . . . ?
Co1 N1 C5 C10 -177.0(2) . . . . ?
Co1 N1 C5 C6 2.6(6) . . . . ?
Co1 N2 C14 C3 -7.1(4) . . . . ?
Co1 N2 C14 C15 170.9(3) . . . . ?
Co1 N2 C12 C18 6.9(4) . . . . ?
Co1 N2 C12 C17 -172.5(3) . . . . ?
Co1 N5 C51 C52 5.6(4) . . . . ?
Co1 N5 C51 C50 -173.1(3) . . . . ?
Co1 N5 C47 C37 -4.2(4) . . . . ?
Co1 N5 C47 C48 173.0(3) . . . . ?
Co1 N4 C37 N14 174.7(2) . . . . ?
Co1 N4 C37 C47 -5.4(4) . . . . ?
Co1 N4 C44 C43 5.9(6) . . . . ?
Co1 N4 C44 C39 -173.8(3) . . . . ?
Co1 N3 C18 N12 168.2(2) . . . . ?
Co1 N3 C18 C12 -12.6(4) . . . . ?
Co1 N3 C25 C20 -163.8(3) . . . . ?
Co1 N3 C25 C24 16.6(6) . . . . ?
Co1 N6 C52 N13 167.1(2) . . . . ?
Co1 N6 C52 C51 -13.7(4) . . . . ?
Co1 N6 C59 C54 -160.9(3) . . . . ?
Co1 N6 C59 C58 19.5(6) . . . . ?
N1 C3 C14 N2 5.1(4) . . . . ?
N1 C3 C14 C15 -172.9(3) . . . . ?
N1 C5 C10 N11 1.8(4) . . . . ?
N1 C5 C10 C9 -178.7(3) . . . . ?
N1 C5 C6 C7 179.1(3) . . . . ?
N2 C14 C15 C16 2.6(5) . . . . ?
N2 C12 C18 N3 4.0(4) . . . . ?
N2 C12 C18 N12 -176.9(3) . . . . ?
N2 C12 C17 C16 0.2(6) . . . . ?
N5 C51 C52 N6 5.8(4) . . . . ?
N5 C51 C52 N13 -175.0(3) . . . . ?
N5 C51 C50 C49 0.6(6) . . . . ?
N5 C47 C48 C49 -0.5(6) . . . . ?
N4 C37 C47 N5 6.2(4) . . . . ?
N4 C37 C47 C48 -170.7(4) . . . . ?
N4 C44 C43 C42 179.7(4) . . . . ?
N4 C44 C39 N14 0.3(4) . . . . ?
N4 C44 C39 C40 179.9(4) . . . . ?
N3 C25 C20 N12 0.4(4) . . . . ?
N3 C25 C20 C21 -179.4(4) . . . . ?
N3 C25 C24 C23 179.5(4) . . . . ?
N6 C59 C58 C57 -180.0(4) . . . . ?
N11 C3 C14 N2 -172.2(3) . . . . ?
N11 C3 C14 C15 9.9(6) . . . . ?
N11 C10 C9 C8 178.4(4) . . . . ?
N11 C31 C32 C33 -175.9(4) . . . . ?
C3 N1 C5 C10 -1.2(3) . . . . ?
C3 N1 C5 C6 178.5(4) . . . . ?
C3 N11 C10 C5 -1.7(4) . . . . ?
C3 N11 C10 C9 178.9(4) . . . . ?
C3 N11 C31 C32 -92.7(4) . . . . ?
C3 C14 C15 C16 -179.7(4) . . . . ?
N13 C54 C59 N6 0.0(4) . . . . ?
N13 C54 C59 C58 179.7(3) . . . . ?
N13 C54 C55 C56 -179.9(4) . . . . ?
N13 C61 C62 C13 70.2(18) . . . . ?
N13 C61 C62A C13A -48(3) . . . . ?
N14 C37 C47 N5 -173.8(3) . . . . ?
N14 C37 C47 C48 9.3(6) . . . . ?
N14 C39 C40 C41 -179.8(4) . . . . ?
N14 C63 C4 C11 -142(2) . . . . ?
N14 C63 C4A C11A -75.4(19) . . . . ?
C5 N1 C3 N11 0.1(4) . . . . ?
C5 N1 C3 C14 -177.7(3) . . . . ?
C5 C10 C9 C8 -0.9(6) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
N12 C20 C21 C22 -179.7(4) . . . . ?
N12 C27 C28 C29 66.7(12) . . . . ?
N12 C27 C28A C29A -4(6) . . . . ?
C51 N5 C47 C37 -176.0(3) . . . . ?
C51 N5 C47 C48 1.2(5) . . . . ?
C51 C50 C49 C48 0.0(7) . . . . ?
C14 N2 C12 C18 179.9(3) . . . . ?
C14 N2 C12 C17 0.5(5) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C12 N2 C14 C3 -180.0(3) . . . . ?
C12 N2 C14 C15 -1.9(5) . . . . ?
C37 N4 C44 C43 -179.9(4) . . . . ?
C37 N4 C44 C39 0.4(4) . . . . ?
C37 N14 C39 C44 -0.9(4) . . . . ?
C37 N14 C39 C40 179.6(5) . . . . ?
C37 N14 C63 C4 -83.5(8) . . . . ?
C37 N14 C63 C4A -90.7(8) . . . . ?
C37 C47 C48 C49 176.1(4) . . . . ?
C52 N6 C59 C54 -0.5(4) . . . . ?
C52 N6 C59 C58 179.8(4) . . . . ?
C52 N13 C54 C59 0.6(4) . . . . ?
C52 N13 C54 C55 -179.5(4) . . . . ?
C52 N13 C61 C62 69.2(9) . . . . ?
C52 N13 C61 C62A 99.7(11) . . . . ?
C52 C51 C50 C49 -177.8(4) . . . . ?
C47 N5 C51 C52 177.5(3) . . . . ?
C47 N5 C51 C50 -1.3(5) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C44 N4 C37 N14 -1.0(4) . . . . ?
C44 N4 C37 C47 178.9(3) . . . . ?
C44 C43 C42 C41 0.2(6) . . . . ?
C44 C39 C40 C41 0.7(7) . . . . ?
C10 N11 C3 N1 1.1(4) . . . . ?
C10 N11 C3 C14 178.5(3) . . . . ?
C10 N11 C31 C32 85.1(4) . . . . ?
C10 C5 C6 C7 -1.4(5) . . . . ?
C10 C9 C8 C7 0.1(6) . . . . ?
C18 N3 C25 C20 -0.4(4) . . . . ?
C18 N3 C25 C24 180.0(4) . . . . ?
C18 N12 C20 C25 -0.2(4) . . . . ?
C18 N12 C20 C21 179.6(4) . . . . ?
C18 N12 C27 C28 71.9(7) . . . . ?
C18 N12 C27 C28A 109(2) . . . . ?
C18 C12 C17 C16 -179.1(4) . . . . ?
C6 C5 C10 N11 -177.9(3) . . . . ?
C6 C5 C10 C9 1.6(5) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C31 N11 C3 N1 179.1(3) . . . . ?
C31 N11 C3 C14 -3.4(6) . . . . ?
C31 N11 C10 C5 -180.0(3) . . . . ?
C31 N11 C10 C9 0.6(6) . . . . ?
C31 C32 C33 C34 -177.7(4) . . . . ?
C15 C16 C17 C12 0.6(7) . . . . ?
C25 N3 C18 N12 0.3(4) . . . . ?
C25 N3 C18 C12 179.5(3) . . . . ?
C25 C20 C21 C22 0.0(7) . . . . ?
C54 N13 C52 N6 -1.0(4) . . . . ?
C54 N13 C52 C51 179.9(3) . . . . ?
C54 N13 C61 C62 -101.4(8) . . . . ?
C54 N13 C61 C62A -70.9(11) . . . . ?
C54 C59 C58 C57 0.4(6) . . . . ?
C54 C55 C56 C57 0.1(7) . . . . ?
C59 N6 C52 N13 0.9(4) . . . . ?
C59 N6 C52 C51 -179.8(3) . . . . ?
C59 C54 C55 C56 0.0(7) . . . . ?
C59 C58 C57 C56 -0.3(7) . . . . ?
C43 C44 C39 N14 -179.4(3) . . . . ?
C43 C44 C39 C40 0.2(6) . . . . ?
C43 C42 C41 C40 0.7(8) . . . . ?
C20 N12 C18 N3 -0.1(4) . . . . ?
C20 N12 C18 C12 -179.2(3) . . . . ?
C20 N12 C27 C28 -101.1(6) . . . . ?
C20 N12 C27 C28A -64(2) . . . . ?
C20 C25 C24 C23 0.0(6) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C50 C51 C52 N6 -175.6(4) . . . . ?
C50 C51 C52 N13 3.5(6) . . . . ?
C39 N14 C37 N4 1.2(4) . . . . ?
C39 N14 C37 C47 -178.7(3) . . . . ?
C39 N14 C63 C4 95.2(8) . . . . ?
C39 N14 C63 C4A 87.9(8) . . . . ?
C39 C44 C43 C42 -0.6(5) . . . . ?
C39 C40 C41 C42 -1.1(8) . . . . ?
C63 N14 C37 N4 -180.0(4) . . . . ?
C63 N14 C37 C47 0.1(6) . . . . ?
C63 N14 C39 C44 -179.8(3) . . . . ?
C63 N14 C39 C40 0.7(7) . . . . ?
C63 C4 C11 C38 58(3) . . . . ?
C63 C4A C11A C38A -70(3) . . . . ?
C32 C33 C34 C35 167.9(6) . . . . ?
C27 N12 C18 N3 -174.0(4) . . . . ?
C27 N12 C18 C12 6.8(6) . . . . ?
C27 N12 C20 C25 174.2(4) . . . . ?
C27 N12 C20 C21 -6.1(7) . . . . ?
C27 C28 C29 C30 -178.6(12) . . . . ?
C27 C28A C29A C30A -159(5) . . . . ?
C24 C25 C20 N12 -180.0(3) . . . . ?
C24 C25 C20 C21 0.2(6) . . . . ?
C24 C23 C22 C21 0.7(8) . . . . ?
C17 C12 C18 N3 -176.6(4) . . . . ?
C17 C12 C18 N12 2.4(6) . . . . ?
C55 C54 C59 N6 -180.0(4) . . . . ?
C55 C54 C59 C58 -0.3(6) . . . . ?
C55 C56 C57 C58 0.0(8) . . . . ?
C33 C34 C35 C36 -178.0(6) . . . . ?
C61 N13 C52 N6 -172.7(4) . . . . ?
C61 N13 C52 C51 8.1(6) . . . . ?
C61 N13 C54 C59 173.0(4) . . . . ?
C61 N13 C54 C55 -7.0(7) . . . . ?
C61 C62 C13 C19 178.0(14) . . . . ?
C61 C62A C13A C19A -175.7(19) . . . . ?
C28 C29 C30 C2 -176.3(17) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C62 C13 C19 C26 154(2) . . . . ?
C29 C30 C2 C1 171.1(17) . . . . ?
C13 C19 C26 C53A 165(3) . . . . ?
C28A C29A C30A C2A 105(7) . . . . ?
C29A C30A C2A C1A 164(6) . . . . ?
C4 C11 C38 C45 77(6) . . . . ?
C11 C38 C45 C46 -158(4) . . . . ?
C4A C11A C38A C45A -175(2) . . . . ?
C11A C38A C45A C46A -156(2) . . . . ?
C62A C13A C19A C26A 90(3) . . . . ?
C13A C19A C26A C53 174(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 151.7 19.4 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2352531'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H90 Co2 N14 O4'
_chemical_formula_weight         1357.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3479(4)
_cell_length_b                   17.0718(5)
_cell_length_c                   17.0508(5)
_cell_angle_alpha                64.451(2)
_cell_angle_beta                 89.478(2)
_cell_angle_gamma                67.694(2)
_cell_volume                     3664.61(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36245
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.49
_cell_measurement_theta_min      2.92

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.992
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 HPAD
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'

_diffrn_reflns_number            64422
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.694
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12838
_reflns_number_gt                8467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+2.6021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12838
_refine_ls_number_parameters     914
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38766(4) 0.32035(4) 0.79324(4) 0.05202(18) Uani 1 1 d . . . . .
N1 N 0.4115(2) 0.1907(2) 0.9078(2) 0.0637(8) Uani 1 1 d . . . . .
N13 N 0.4971(2) 0.0818(2) 1.0419(2) 0.0662(9) Uani 1 1 d D . . . .
N2 N 0.5323(2) 0.2654(2) 0.84948(19) 0.0545(7) Uani 1 1 d . . . . .
N3 N 0.4387(2) 0.4157(2) 0.70196(19) 0.0557(7) Uani 1 1 d . . . . .
N12 N 0.5571(2) 0.4621(2) 0.6627(2) 0.0581(8) Uani 1 1 d . . . . .
N4 N 0.3688(2) 0.2727(2) 0.70081(19) 0.0559(8) Uani 1 1 d . . . . .
N11 N 0.2708(2) 0.2733(2) 0.6046(2) 0.0656(9) Uani 1 1 d . . . . .
N5 N 0.2385(2) 0.3765(2) 0.75525(19) 0.0554(7) Uani 1 1 d . . . . .
N6 N 0.3313(2) 0.3960(2) 0.8677(2) 0.0629(8) Uani 1 1 d . . . . .
N14 N 0.2044(3) 0.4721(3) 0.9121(3) 0.0849(11) Uani 1 1 d D . . . .
C5 C 0.3553(3) 0.1472(3) 0.9552(3) 0.0668(11) Uani 1 1 d . . . . .
C6 C 0.2625(3) 0.1611(3) 0.9324(3) 0.0815(13) Uani 1 1 d . . . . .
H6 H 0.226833 0.205817 0.876066 0.098 Uiso 1 1 calc R U . . .
C7 C 0.2243(4) 0.1067(4) 0.9958(3) 0.0973(16) Uani 1 1 d . . . . .
H7 H 0.161643 0.115627 0.982030 0.117 Uiso 1 1 calc R U . . .
C8 C 0.2769(4) 0.0398(4) 1.0786(4) 0.0999(16) Uani 1 1 d . . . . .
H8 H 0.248934 0.004438 1.119612 0.120 Uiso 1 1 calc R U . . .
C9 C 0.3694(4) 0.0234(3) 1.1026(3) 0.0885(14) Uani 1 1 d . . . . .
H9 H 0.404784 -0.022899 1.158666 0.106 Uiso 1 1 calc R U . . .
C10 C 0.4084(3) 0.0785(3) 1.0401(3) 0.0675(11) Uani 1 1 d . . . . .
C11 C 0.4950(3) 0.1510(3) 0.9609(2) 0.0589(9) Uani 1 1 d . . . . .
C12 C 0.5671(3) 0.1884(3) 0.9294(2) 0.0588(9) Uani 1 1 d . . . . .
C13 C 0.6600(3) 0.1562(3) 0.9721(3) 0.0809(13) Uani 1 1 d . . . . .
H13 H 0.685916 0.101294 1.026169 0.097 Uiso 1 1 calc R U . . .
C14 C 0.7120(3) 0.2075(4) 0.9324(3) 0.0877(14) Uani 1 1 d . . . . .
H14 H 0.773899 0.187163 0.960268 0.105 Uiso 1 1 calc R U . . .
C15 C 0.6747(3) 0.2886(3) 0.8519(3) 0.0749(12) Uani 1 1 d . . . . .
H15 H 0.709685 0.324303 0.826200 0.090 Uiso 1 1 calc R U . . .
C16 C 0.5842(2) 0.3153(3) 0.8106(2) 0.0570(9) Uani 1 1 d . . . . .
C17 C 0.5287(2) 0.3979(3) 0.7250(2) 0.0547(9) Uani 1 1 d . . . . .
C18 C 0.4774(3) 0.5270(3) 0.5953(2) 0.0565(9) Uani 1 1 d . . . . .
C19 C 0.4642(3) 0.6074(3) 0.5172(3) 0.0710(11) Uani 1 1 d . . . . .
H19 H 0.512988 0.627511 0.501081 0.085 Uiso 1 1 calc R U . . .
C20 C 0.3753(3) 0.6555(3) 0.4651(3) 0.0754(12) Uani 1 1 d . . . . .
H20 H 0.363443 0.710011 0.412059 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3020(3) 0.6256(3) 0.4887(3) 0.0735(12) Uani 1 1 d . . . . .
H21 H 0.242777 0.660346 0.450920 0.088 Uiso 1 1 calc R U . . .
C22 C 0.3151(3) 0.5461(3) 0.5665(3) 0.0676(11) Uani 1 1 d . . . . .
H22 H 0.265975 0.526341 0.582282 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4051(3) 0.4963(3) 0.6206(2) 0.0551(9) Uani 1 1 d . . . . .
C24 C 0.4237(3) 0.2234(3) 0.6590(2) 0.0580(9) Uani 1 1 d . . . . .
C25 C 0.5229(3) 0.1793(3) 0.6689(3) 0.0686(11) Uani 1 1 d . . . . .
H25 H 0.563675 0.180082 0.708316 0.082 Uiso 1 1 calc R U . . .
C26 C 0.5578(4) 0.1346(4) 0.6177(4) 0.0889(14) Uani 1 1 d . . . . .
H26 H 0.623704 0.103899 0.623001 0.107 Uiso 1 1 calc R U . . .
C27 C 0.4965(5) 0.1343(4) 0.5579(4) 0.1017(17) Uani 1 1 d . . . . .
H27 H 0.522619 0.103565 0.524081 0.122 Uiso 1 1 calc R U . . .
C28 C 0.4000(4) 0.1775(4) 0.5479(3) 0.0883(14) Uani 1 1 d . . . . .
H28 H 0.359717 0.176632 0.508185 0.106 Uiso 1 1 calc R U . . .
C29 C 0.3635(3) 0.2230(3) 0.5987(3) 0.0671(11) Uani 1 1 d . . . . .
C30 C 0.2782(3) 0.3006(3) 0.6669(2) 0.0558(9) Uani 1 1 d . . . . .
C31 C 0.2021(3) 0.3549(3) 0.6991(2) 0.0579(9) Uani 1 1 d . . . . .
C32 C 0.1045(3) 0.3806(3) 0.6823(3) 0.0747(12) Uani 1 1 d . . . . .
H32 H 0.079280 0.364729 0.644874 0.090 Uiso 1 1 calc R U . . .
C33 C 0.0462(3) 0.4296(4) 0.7215(4) 0.0908(15) Uani 1 1 d . . . . .
H33 H -0.019597 0.448518 0.709546 0.109 Uiso 1 1 calc R U . . .
C34 C 0.0830(3) 0.4516(4) 0.7784(4) 0.0900(15) Uani 1 1 d . . . . .
H34 H 0.042843 0.485340 0.804894 0.108 Uiso 1 1 calc R U . . .
C35 C 0.1808(3) 0.4227(3) 0.7954(3) 0.0644(10) Uani 1 1 d . . . . .
C36 C 0.2365(3) 0.4324(3) 0.8572(3) 0.0650(10) Uani 1 1 d . . . . .
C37 C 0.2852(4) 0.4592(4) 0.9606(3) 0.0850(14) Uani 1 1 d . . . . .
C38 C 0.2950(5) 0.4860(5) 1.0255(4) 0.118(2) Uani 1 1 d . . . . .
H38 H 0.242369 0.519435 1.043244 0.141 Uiso 1 1 calc R U . . .
C39 C 0.3874(5) 0.4599(5) 1.0613(4) 0.117(2) Uani 1 1 d . . . . .
H39 H 0.397378 0.475195 1.105563 0.141 Uiso 1 1 calc R U . . .
C40 C 0.4654(4) 0.4122(4) 1.0346(4) 0.1003(16) Uani 1 1 d . . . . .
H40 H 0.526565 0.396249 1.061052 0.120 Uiso 1 1 calc R U . . .
C41 C 0.4554(4) 0.3876(3) 0.9698(3) 0.0799(12) Uani 1 1 d . . . . .
H41 H 0.508499 0.355350 0.951665 0.096 Uiso 1 1 calc R U . . .
C42 C 0.3632(3) 0.4123(3) 0.9323(3) 0.0679(11) Uani 1 1 d . . . . .
C43 C 0.5686(8) 0.0324(6) 1.1235(6) 0.078(2) Uani 0.705(6) 1 d D . P A 1
H43A H 0.632248 0.017551 1.108976 0.093 Uiso 0.705(6) 1 calc R U P A 1
H43B H 0.565113 -0.027317 1.162545 0.093 Uiso 0.705(6) 1 calc R U P A 1
C44 C 0.5530(7) 0.0918(6) 1.1704(5) 0.102(2) Uani 0.705(6) 1 d D . P A 1
H44A H 0.568101 0.145738 1.135715 0.122 Uiso 0.705(6) 1 calc R U P A 1
H44B H 0.485802 0.116779 1.174612 0.122 Uiso 0.705(6) 1 calc R U P A 1
C45 C 0.6120(7) 0.0379(6) 1.2609(5) 0.119(3) Uani 0.705(6) 1 d D . P A 1
H45A H 0.679144 0.015412 1.256068 0.143 Uiso 0.705(6) 1 calc R U P A 1
H45B H 0.599097 -0.017735 1.294284 0.143 Uiso 0.705(6) 1 calc R U P A 1
C46 C 0.5942(16) 0.0967(10) 1.3143(8) 0.164(4) Uani 0.705(6) 1 d D . P A 1
H46A H 0.525894 0.128251 1.311436 0.196 Uiso 0.705(6) 1 calc R U P A 1
H46B H 0.624011 0.053593 1.375875 0.196 Uiso 0.705(6) 1 calc R U P A 1
C47 C 0.6340(11) 0.1688(11) 1.2780(10) 0.182(5) Uani 0.705(6) 1 d D . P A 1
H47A H 0.603493 0.212844 1.216653 0.219 Uiso 0.705(6) 1 calc R U P A 1
H47B H 0.702180 0.137661 1.280163 0.219 Uiso 0.705(6) 1 calc R U P A 1
C48 C 0.6169(11) 0.2236(10) 1.3317(9) 0.176(4) Uani 0.705(6) 1 d D . P A 1
H48A H 0.548035 0.255805 1.325281 0.211 Uiso 0.705(6) 1 calc R U P A 1
H48B H 0.640746 0.176248 1.393299 0.211 Uiso 0.705(6) 1 calc R U P A 1
C49 C 0.6535(17) 0.2916(13) 1.3171(11) 0.224(7) Uani 0.705(6) 1 d D . P A 1
H49A H 0.634610 0.311760 1.362126 0.269 Uiso 0.705(6) 1 calc R U P A 1
H49B H 0.722442 0.255172 1.333631 0.269 Uiso 0.705(6) 1 calc R U P A 1
C50 C 0.6409(16) 0.3699(12) 1.2462(12) 0.215(7) Uani 0.705(6) 1 d D . P A 1
H50A H 0.677277 0.354227 1.204861 0.323 Uiso 0.705(6) 1 calc R U P A 1
H50B H 0.662083 0.408362 1.261807 0.323 Uiso 0.705(6) 1 calc R U P A 1
H50C H 0.574169 0.404791 1.219701 0.323 Uiso 0.705(6) 1 calc R U P A 1
C43A C 0.573(2) 0.0084(15) 1.1199(13) 0.078(2) Uani 0.295(6) 1 d D . P A 2
H43C H 0.634667 0.003743 1.103925 0.093 Uiso 0.295(6) 1 calc R U P A 2
H43D H 0.570781 -0.052921 1.137174 0.093 Uiso 0.295(6) 1 calc R U P A 2
C44A C 0.5631(16) 0.0289(13) 1.1970(11) 0.102(2) Uani 0.295(6) 1 d D . P A 2
H44C H 0.500935 0.033477 1.212188 0.122 Uiso 0.295(6) 1 calc R U P A 2
H44D H 0.611259 -0.025379 1.246994 0.122 Uiso 0.295(6) 1 calc R U P A 2
C45A C 0.573(2) 0.1163(13) 1.1855(13) 0.119(3) Uani 0.295(6) 1 d D . P A 2
H45C H 0.515707 0.172826 1.148139 0.143 Uiso 0.295(6) 1 calc R U P A 2
H45D H 0.627657 0.120754 1.158501 0.143 Uiso 0.295(6) 1 calc R U P A 2
C46A C 0.586(4) 0.107(2) 1.2814(15) 0.164(4) Uani 0.295(6) 1 d D . P A 2
H46C H 0.547150 0.076494 1.315386 0.196 Uiso 0.295(6) 1 calc R U P A 2
H46D H 0.652601 0.065533 1.309886 0.196 Uiso 0.295(6) 1 calc R U P A 2
C47A C 0.562(2) 0.197(2) 1.285(2) 0.182(5) Uani 0.295(6) 1 d D . P A 2
H47C H 0.543155 0.190282 1.341512 0.219 Uiso 0.295(6) 1 calc R U P A 2
H47D H 0.507379 0.247288 1.238676 0.219 Uiso 0.295(6) 1 calc R U P A 2
C48A C 0.646(2) 0.225(2) 1.274(3) 0.176(4) Uani 0.295(6) 1 d D . P A 2
H48C H 0.691017 0.180278 1.329478 0.211 Uiso 0.295(6) 1 calc R U P A 2
H48D H 0.674848 0.207979 1.229972 0.211 Uiso 0.295(6) 1 calc R U P A 2
C49A C 0.649(4) 0.313(2) 1.253(2) 0.224(7) Uani 0.295(6) 1 d D . P A 2
H49C H 0.657184 0.336383 1.192174 0.269 Uiso 0.295(6) 1 calc R U P A 2
H49D H 0.584217 0.353282 1.252430 0.269 Uiso 0.295(6) 1 calc R U P A 2
C50A C 0.703(4) 0.337(3) 1.289(3) 0.215(7) Uani 0.295(6) 1 d D . P A 2
H50D H 0.668497 0.363741 1.325651 0.323 Uiso 0.295(6) 1 calc R U P A 2
H50E H 0.719155 0.384325 1.243392 0.323 Uiso 0.295(6) 1 calc R U P A 2
H50F H 0.760612 0.282242 1.324850 0.323 Uiso 0.295(6) 1 calc R U P A 2
C51 C 0.6479(3) 0.4725(3) 0.6609(3) 0.0667(11) Uani 1 1 d . . . . .
H51A H 0.658812 0.496851 0.600584 0.080 Uiso 1 1 calc R U . . .
H51B H 0.700114 0.410406 0.695973 0.080 Uiso 1 1 calc R U . . .
C52 C 0.6467(4) 0.5394(4) 0.6969(3) 0.0909(15) Uani 1 1 d . . . . .
H52A H 0.586507 0.595753 0.670416 0.109 Uiso 1 1 calc R U . . .
H52B H 0.647924 0.508377 0.760084 0.109 Uiso 1 1 calc R U . . .
C53 C 0.7259(4) 0.5709(4) 0.6826(4) 0.1005(17) Uani 1 1 d . . . . .
H53A H 0.729404 0.596496 0.620205 0.121 Uiso 1 1 calc R U . . .
H53B H 0.785978 0.516039 0.714967 0.121 Uiso 1 1 calc R U . . .
C54 C 0.7128(5) 0.6488(5) 0.7130(4) 0.131(2) Uani 1 1 d . . . . .
H54A H 0.657257 0.706417 0.674523 0.157 Uiso 1 1 calc R U . . .
H54B H 0.698739 0.626599 0.772274 0.157 Uiso 1 1 calc R U . . .
C55 C 0.7916(7) 0.6735(7) 0.7133(6) 0.167(3) Uani 1 1 d D . . . .
H55A H 0.807987 0.694578 0.654847 0.200 Uiso 0.511(15) 1 d R U P B 1
H55B H 0.847187 0.618388 0.754787 0.200 Uiso 0.511(15) 1 d R U P B 1
H55C H 0.816007 0.678548 0.659457 0.200 Uiso 0.489(15) 1 d R U P B 2
H55D H 0.841767 0.620288 0.762227 0.200 Uiso 0.489(15) 1 d R U P B 2
C56 C 0.760(4) 0.753(2) 0.739(3) 0.235(8) Uani 0.511(15) 1 d D . P B 1
H56A H 0.804514 0.783055 0.725149 0.283 Uiso 0.511(15) 1 calc R U P B 1
H56B H 0.697343 0.801158 0.704160 0.283 Uiso 0.511(15) 1 calc R U P B 1
C57 C 0.756(3) 0.722(2) 0.825(2) 0.246(8) Uani 0.511(15) 1 d D . P B 1
H57A H 0.803503 0.656938 0.858558 0.295 Uiso 0.511(15) 1 calc R U P B 1
H57B H 0.693152 0.721607 0.834014 0.295 Uiso 0.511(15) 1 calc R U P B 1
C58 C 0.772(2) 0.785(3) 0.862(2) 0.260(9) Uani 0.511(15) 1 d D . P B 1
H58A H 0.762824 0.845291 0.814398 0.390 Uiso 0.511(15) 1 calc R U P B 1
H58B H 0.836483 0.753196 0.895148 0.390 Uiso 0.511(15) 1 calc R U P B 1
H58C H 0.727653 0.794252 0.900835 0.390 Uiso 0.511(15) 1 calc R U P B 1
C56A C 0.781(4) 0.761(2) 0.722(2) 0.235(8) Uani 0.489(15) 1 d D . P B 2
H56C H 0.844731 0.749031 0.745514 0.283 Uiso 0.489(15) 1 calc R U P B 2
H56D H 0.764630 0.812644 0.661691 0.283 Uiso 0.489(15) 1 calc R U P B 2
C57A C 0.721(2) 0.797(2) 0.7680(19) 0.246(8) Uani 0.489(15) 1 d D . P B 2
H57C H 0.660564 0.792948 0.758942 0.295 Uiso 0.489(15) 1 calc R U P B 2
H57D H 0.708158 0.863216 0.747043 0.295 Uiso 0.489(15) 1 calc R U P B 2
C58A C 0.765(3) 0.740(2) 0.868(2) 0.260(9) Uani 0.489(15) 1 d D . P B 2
H58D H 0.810956 0.760756 0.879602 0.390 Uiso 0.489(15) 1 calc R U P B 2
H58E H 0.796346 0.672901 0.884298 0.390 Uiso 0.489(15) 1 calc R U P B 2
H58F H 0.715305 0.750293 0.901457 0.390 Uiso 0.489(15) 1 calc R U P B 2
C59 C 0.1859(3) 0.2929(4) 0.5471(3) 0.0821(13) Uani 1 1 d . . . . .
H59A H 0.201135 0.300556 0.489630 0.098 Uiso 1 1 calc R U . . .
H59B H 0.134011 0.352001 0.538713 0.098 Uiso 1 1 calc R U . . .
C60 C 0.1541(4) 0.2126(4) 0.5872(3) 0.0913(14) Uani 1 1 d . . . . .
H60A H 0.135897 0.207018 0.643427 0.110 Uiso 1 1 calc R U . . .
H60B H 0.207053 0.152979 0.598441 0.110 Uiso 1 1 calc R U . . .
C61 C 0.0690(4) 0.2298(4) 0.5260(4) 0.1023(17) Uani 1 1 d . . . . .
H61A H 0.088218 0.231702 0.471118 0.123 Uiso 1 1 calc R U . . .
H61B H 0.017244 0.291076 0.512139 0.123 Uiso 1 1 calc R U . . .
C62 C 0.0330(5) 0.1509(5) 0.5692(5) 0.136(2) Uani 1 1 d . . . . .
H62A H 0.085351 0.089968 0.582894 0.163 Uiso 1 1 calc R U . . .
H62B H 0.015380 0.148661 0.624647 0.163 Uiso 1 1 calc R U . . .
C63 C -0.0511(5) 0.1627(6) 0.5140(6) 0.159(3) Uani 1 1 d . . . . .
H63A H -0.033416 0.161798 0.459476 0.191 Uiso 1 1 calc R U . . .
H63B H -0.103572 0.223982 0.498663 0.191 Uiso 1 1 calc R U . . .
C64 C -0.0849(6) 0.0807(7) 0.5650(7) 0.191(4) Uani 1 1 d . . . . .
H64A H -0.030590 0.020403 0.580573 0.229 Uiso 1 1 calc R U . . .
H64B H -0.099844 0.081930 0.619926 0.229 Uiso 1 1 calc R U . . .
C65 C -0.1606(7) 0.0798(8) 0.5254(9) 0.220(5) Uani 1 1 d . . . . .
H65A H -0.147926 0.083776 0.468303 0.264 Uiso 1 1 calc R U . . .
H65B H -0.216109 0.137814 0.514116 0.264 Uiso 1 1 calc R U . . .
C66 C -0.1874(7) 0.0012(7) 0.5692(9) 0.225(5) Uani 1 1 d . . . . .
H66A H -0.241126 0.010659 0.532433 0.337 Uiso 1 1 calc R U . . .
H66B H -0.204509 -0.002029 0.624503 0.337 Uiso 1 1 calc R U . . .
H66C H -0.134360 -0.057264 0.579952 0.337 Uiso 1 1 calc R U . . .
C67 C 0.1068(4) 0.5136(6) 0.9286(6) 0.103(2) Uani 0.791(8) 1 d D . P C 1
H67A H 0.110254 0.511262 0.986443 0.124 Uiso 0.791(8) 1 calc R U P C 1
H67B H 0.071476 0.477432 0.927404 0.124 Uiso 0.791(8) 1 calc R U P C 1
C68 C 0.0566(6) 0.6157(6) 0.8579(7) 0.123(3) Uani 0.791(8) 1 d D . P C 1
H68A H 0.056757 0.616440 0.800666 0.148 Uiso 0.791(8) 1 calc R U P C 1
H68B H -0.009732 0.640483 0.864636 0.148 Uiso 0.791(8) 1 calc R U P C 1
C69 C 0.0986(8) 0.6805(7) 0.8581(8) 0.156(4) Uani 0.791(8) 1 d D . P C 1
H69A H 0.164816 0.656011 0.851084 0.188 Uiso 0.791(8) 1 calc R U P C 1
H69B H 0.098436 0.679904 0.915256 0.188 Uiso 0.791(8) 1 calc R U P C 1
C70 C 0.0441(11) 0.7884(8) 0.7826(9) 0.188(4) Uani 0.791(8) 1 d D . P C 1
H70A H 0.042888 0.789670 0.725224 0.226 Uiso 0.791(8) 1 calc R U P C 1
H70B H -0.021646 0.814349 0.790430 0.226 Uiso 0.791(8) 1 calc R U P C 1
C71 C 0.0928(12) 0.8507(10) 0.7851(11) 0.220(5) Uani 0.791(8) 1 d D . P C 1
H71A H 0.061458 0.913122 0.734166 0.264 Uiso 0.791(8) 1 calc R U P C 1
H71B H 0.158685 0.822950 0.778534 0.264 Uiso 0.791(8) 1 calc R U P C 1
C72 C 0.0933(12) 0.8655(11) 0.8711(10) 0.216(5) Uani 0.791(8) 1 d D . P C 1
H72A H 0.118107 0.804325 0.923996 0.260 Uiso 0.791(8) 1 calc R U P C 1
H72B H 0.133099 0.898420 0.869920 0.260 Uiso 0.791(8) 1 calc R U P C 1
C73 C -0.0074(15) 0.9234(12) 0.8702(11) 0.221(6) Uani 0.791(8) 1 d D . P C 1
H73A H -0.044402 0.885653 0.882425 0.266 Uiso 0.791(8) 1 calc R U P C 1
H73B H -0.035843 0.978501 0.812523 0.266 Uiso 0.791(8) 1 calc R U P C 1
C74 C -0.0079(11) 0.9559(10) 0.9415(9) 0.213(5) Uani 0.791(8) 1 d D . P C 1
H74A H 0.017864 0.900970 0.998629 0.320 Uiso 0.791(8) 1 calc R U P C 1
H74B H -0.072418 0.995626 0.940486 0.320 Uiso 0.791(8) 1 calc R U P C 1
H74C H 0.030629 0.991374 0.929979 0.320 Uiso 0.791(8) 1 calc R U P C 1
C67A C 0.1065(13) 0.5481(19) 0.890(2) 0.103(2) Uani 0.209(8) 1 d D . P C 2
H67C H 0.102263 0.567104 0.936680 0.124 Uiso 0.209(8) 1 calc R U P C 2
H67D H 0.063595 0.516773 0.898132 0.124 Uiso 0.209(8) 1 calc R U P C 2
C68A C 0.061(2) 0.6403(18) 0.805(2) 0.123(3) Uani 0.209(8) 1 d D . P C 2
H68C H 0.072640 0.625611 0.755546 0.148 Uiso 0.209(8) 1 calc R U P C 2
H68D H -0.007726 0.667119 0.801878 0.148 Uiso 0.209(8) 1 calc R U P C 2
C69A C 0.096(3) 0.713(3) 0.793(3) 0.156(4) Uani 0.209(8) 1 d D . P C 2
H69C H 0.085843 0.755368 0.730692 0.188 Uiso 0.209(8) 1 calc R U P C 2
H69D H 0.164555 0.681405 0.815642 0.188 Uiso 0.209(8) 1 calc R U P C 2
C70A C 0.046(4) 0.777(3) 0.842(3) 0.188(4) Uani 0.209(8) 1 d D . P C 2
H70C H -0.020562 0.816352 0.814989 0.226 Uiso 0.209(8) 1 calc R U P C 2
H70D H 0.050556 0.735709 0.904100 0.226 Uiso 0.209(8) 1 calc R U P C 2
C71A C 0.100(3) 0.839(3) 0.832(4) 0.220(5) Uani 0.209(8) 1 d D . P C 2
H71C H 0.150656 0.825198 0.798851 0.264 Uiso 0.209(8) 1 calc R U P C 2
H71D H 0.130856 0.821094 0.890512 0.264 Uiso 0.209(8) 1 calc R U P C 2
C72A C 0.034(4) 0.951(3) 0.784(3) 0.216(5) Uani 0.209(8) 1 d D . P C 2
H72C H 0.071398 0.987419 0.760393 0.260 Uiso 0.209(8) 1 calc R U P C 2
H72D H -0.014579 0.967220 0.736602 0.260 Uiso 0.209(8) 1 calc R U P C 2
C73A C -0.010(6) 0.966(3) 0.857(3) 0.221(6) Uani 0.209(8) 1 d D . P C 2
H73C H -0.079197 0.995444 0.841591 0.266 Uiso 0.209(8) 1 calc R U P C 2
H73D H 0.011020 1.006597 0.870623 0.266 Uiso 0.209(8) 1 calc R U P C 2
C74A C 0.026(4) 0.865(3) 0.936(3) 0.213(5) Uani 0.209(8) 1 d D . P C 2
H74D H 0.087076 0.849501 0.966858 0.320 Uiso 0.209(8) 1 calc R U P C 2
H74E H 0.033363 0.820025 0.914186 0.320 Uiso 0.209(8) 1 calc R U P C 2
H74F H -0.019077 0.863512 0.974744 0.320 Uiso 0.209(8) 1 calc R U P C 2
Co2 Co 0.07411(4) 0.73811(5) 0.24066(5) 0.0719(2) Uani 1 1 d . . . . .
O1 O 0.1394(4) 0.5087(4) 0.5012(3) 0.182(3) Uani 1 1 d . . . . .
O2 O 0.2629(3) 0.8623(3) 0.2599(3) 0.1351(17) Uani 1 1 d . . . . .
O3 O -0.2003(3) 0.9672(3) 0.1602(3) 0.1417(17) Uani 1 1 d . . . . .
O4 O 0.0813(4) 0.5965(4) 0.0894(4) 0.162(2) Uani 1 1 d . . . . .
N7 N 0.0955(3) 0.6339(3) 0.3605(3) 0.0846(11) Uani 1 1 d . . . . .
N8 N 0.1624(3) 0.7928(3) 0.2477(3) 0.1000(13) Uani 1 1 d . . . . .
N9 N -0.0587(3) 0.8298(3) 0.2043(3) 0.0914(12) Uani 1 1 d . . . . .
N10 N 0.1058(4) 0.6810(4) 0.1599(3) 0.1069(15) Uani 1 1 d . . . . .
C1 C 0.1176(3) 0.5733(4) 0.4272(4) 0.0833(14) Uani 1 1 d . . . . .
C2 C 0.2110(4) 0.8273(4) 0.2542(3) 0.0906(15) Uani 1 1 d . . . . .
C3 C -0.1269(4) 0.8966(4) 0.1832(3) 0.0849(14) Uani 1 1 d . . . . .
C4 C 0.0937(5) 0.6413(5) 0.1259(4) 0.1070(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.099(3) . ?
Co1 N2 2.100(3) . ?
Co1 N3 2.109(3) . ?
Co1 N1 2.125(3) . ?
Co1 N4 2.126(3) . ?
Co1 N6 2.139(3) . ?
N1 C11 1.324(5) . ?
N1 C5 1.380(5) . ?
N13 C11 1.367(5) . ?
N13 C10 1.384(5) . ?
N13 C43 1.472(6) . ?
N13 C43A 1.475(8) . ?
N2 C12 1.343(4) . ?
N2 C16 1.348(4) . ?
N3 C17 1.320(4) . ?
N3 C23 1.383(4) . ?
N12 C17 1.368(4) . ?
N12 C18 1.393(5) . ?
N12 C51 1.468(4) . ?
N4 C30 1.330(4) . ?
N4 C24 1.377(5) . ?
N11 C30 1.354(5) . ?
N11 C29 1.384(5) . ?
N11 C59 1.476(5) . ?
N5 C35 1.341(5) . ?
N5 C31 1.355(5) . ?
N6 C36 1.326(5) . ?
N6 C42 1.381(5) . ?
N14 C36 1.364(5) . ?
N14 C37 1.389(6) . ?
N14 C67 1.478(6) . ?
N14 C67A 1.481(9) . ?
C5 C6 1.381(6) . ?
C5 C10 1.403(5) . ?
C6 C7 1.384(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(6) . ?
C9 H9 0.9300 . ?
C11 C12 1.467(5) . ?
C12 C13 1.394(5) . ?
C13 C14 1.368(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.477(5) . ?
C18 C19 1.384(5) . ?
C18 C23 1.389(5) . ?
C19 C20 1.366(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(5) . ?
C22 H22 0.9300 . ?
C24 C29 1.393(5) . ?
C24 C25 1.393(5) . ?
C25 C26 1.373(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.354(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9300 . ?
C30 C31 1.459(5) . ?
C31 C32 1.385(5) . ?
C32 C33 1.360(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.464(6) . ?
C37 C42 1.379(6) . ?
C37 C38 1.395(7) . ?
C38 C39 1.372(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.369(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(6) . ?
C41 H41 0.9300 . ?
C43 C44 1.497(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.488(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.577(13) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.476(15) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.527(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.402(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.304(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C43A C44A 1.492(12) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C44A C45A 1.484(12) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C45A C46A 1.581(15) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C46A C47A 1.466(17) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C47A C48A 1.523(15) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C48A C49A 1.399(16) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C49A C50A 1.317(19) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C51 C52 1.508(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.484(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.571(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.425(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56A 1.510(14) . ?
C55 C56 1.510(14) . ?
C55 H55A 0.9701 . ?
C55 H55B 0.9701 . ?
C55 H55C 0.9701 . ?
C55 H55D 0.9701 . ?
C56 C57 1.35(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.55(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C56A C57A 1.35(3) . ?
C56A H56C 0.9700 . ?
C56A H56D 0.9700 . ?
C57A C58A 1.55(2) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59 C60 1.509(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.533(7) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.537(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.501(8) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.574(11) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.357(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.440(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.506(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.478(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.599(12) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.528(15) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.592(17) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.48(2) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.538(17) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C67A C68A 1.515(14) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C68A C69A 1.473(14) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A C70A 1.605(15) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C70A C71A 1.533(17) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C71A C72A 1.60(2) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C72A C73A 1.48(2) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C73A C74A 1.538(19) . ?
C73A H73C 0.9700 . ?
C73A H73D 0.9700 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?
Co2 N9 1.937(4) . ?
Co2 N8 1.944(4) . ?
Co2 N10 1.966(6) . ?
Co2 N7 1.970(4) . ?
O1 C1 1.203(6) . ?
O2 C2 1.189(6) . ?
O3 C3 1.203(6) . ?
O4 C4 1.238(9) . ?
N7 C1 1.098(5) . ?
N8 C2 1.144(6) . ?
N9 C3 1.128(6) . ?
N10 C4 1.125(8) . ?

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
_geom_angle_publ_flag
N5 Co1 N2 171.10(12) . . ?
N5 Co1 N3 108.79(11) . . ?
N2 Co1 N3 75.74(11) . . ?
N5 Co1 N1 100.15(12) . . ?
N2 Co1 N1 75.66(12) . . ?
N3 Co1 N1 151.05(12) . . ?
N5 Co1 N4 75.52(12) . . ?
N2 Co1 N4 112.47(12) . . ?
N3 Co1 N4 91.10(11) . . ?
N1 Co1 N4 95.67(12) . . ?
N5 Co1 N6 75.80(12) . . ?
N2 Co1 N6 96.13(12) . . ?
N3 Co1 N6 98.36(12) . . ?
N1 Co1 N6 89.05(13) . . ?
N4 Co1 N6 151.32(12) . . ?
C11 N1 C5 107.0(3) . . ?
C11 N1 Co1 114.3(2) . . ?
C5 N1 Co1 136.2(3) . . ?
C11 N13 C10 107.1(3) . . ?
C11 N13 C43 128.5(7) . . ?
C10 N13 C43 123.3(7) . . ?
C11 N13 C43A 134.4(17) . . ?
C10 N13 C43A 118.1(17) . . ?
C12 N2 C16 121.2(3) . . ?
C12 N2 Co1 119.0(2) . . ?
C16 N2 Co1 119.2(2) . . ?
C17 N3 C23 105.8(3) . . ?
C17 N3 Co1 115.6(2) . . ?
C23 N3 Co1 138.5(2) . . ?
C17 N12 C18 106.2(3) . . ?
C17 N12 C51 131.6(3) . . ?
C18 N12 C51 122.1(3) . . ?
C30 N4 C24 105.7(3) . . ?
C30 N4 Co1 115.2(3) . . ?
C24 N4 Co1 139.0(2) . . ?
C30 N11 C29 106.5(3) . . ?
C30 N11 C59 130.9(4) . . ?
C29 N11 C59 122.6(4) . . ?
C35 N5 C31 120.7(3) . . ?
C35 N5 Co1 119.5(3) . . ?
C31 N5 Co1 119.3(3) . . ?
C36 N6 C42 106.4(3) . . ?
C36 N6 Co1 113.7(3) . . ?
C42 N6 Co1 139.5(3) . . ?
C36 N14 C37 106.3(4) . . ?
C36 N14 C67 130.9(5) . . ?
C37 N14 C67 122.5(5) . . ?
C36 N14 C67A 121.2(16) . . ?
C37 N14 C67A 127.0(17) . . ?
N1 C5 C6 131.4(4) . . ?
N1 C5 C10 108.5(4) . . ?
C6 C5 C10 120.1(4) . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 117.5(4) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
N13 C10 C9 132.8(4) . . ?
N13 C10 C5 106.0(3) . . ?
C9 C10 C5 121.1(4) . . ?
N1 C11 N13 111.4(3) . . ?
N1 C11 C12 118.8(3) . . ?
N13 C11 C12 129.7(3) . . ?
N2 C12 C13 120.1(4) . . ?
N2 C12 C11 111.1(3) . . ?
C13 C12 C11 128.7(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 118.1(4) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N2 C16 C15 120.8(3) . . ?
N2 C16 C17 110.5(3) . . ?
C15 C16 C17 128.7(4) . . ?
N3 C17 N12 112.4(3) . . ?
N3 C17 C16 118.5(3) . . ?
N12 C17 C16 129.0(3) . . ?
C19 C18 C23 122.7(4) . . ?
C19 C18 N12 131.5(3) . . ?
C23 C18 N12 105.9(3) . . ?
C20 C19 C18 116.2(4) . . ?
C20 C19 H19 121.9 . . ?
C18 C19 H19 121.9 . . ?
C19 C20 C21 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 117.1(4) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
N3 C23 C18 109.6(3) . . ?
N3 C23 C22 130.1(3) . . ?
C18 C23 C22 120.3(3) . . ?
N4 C24 C29 109.1(3) . . ?
N4 C24 C25 129.9(4) . . ?
C29 C24 C25 121.0(4) . . ?
C26 C25 C24 116.9(4) . . ?
C26 C25 H25 121.6 . . ?
C24 C25 H25 121.6 . . ?
C25 C26 C27 121.5(5) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 121.7(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 117.7(5) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C28 C29 N11 132.5(4) . . ?
C28 C29 C24 121.2(4) . . ?
N11 C29 C24 106.3(4) . . ?
N4 C30 N11 112.5(3) . . ?
N4 C30 C31 118.6(3) . . ?
N11 C30 C31 128.9(3) . . ?
N5 C31 C32 120.2(4) . . ?
N5 C31 C30 111.1(3) . . ?
C32 C31 C30 128.7(4) . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 118.6(4) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
N5 C35 C34 120.7(4) . . ?
N5 C35 C36 110.9(3) . . ?
C34 C35 C36 128.3(4) . . ?
N6 C36 N14 111.7(4) . . ?
N6 C36 C35 119.8(4) . . ?
N14 C36 C35 128.5(4) . . ?
C42 C37 N14 106.6(4) . . ?
C42 C37 C38 122.2(5) . . ?
N14 C37 C38 131.2(5) . . ?
C39 C38 C37 115.6(5) . . ?
C39 C38 H38 122.2 . . ?
C37 C38 H38 122.2 . . ?
C40 C39 C38 122.8(5) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C39 C40 C41 121.3(5) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C42 117.6(5) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
C37 C42 N6 109.0(4) . . ?
C37 C42 C41 120.4(4) . . ?
N6 C42 C41 130.5(4) . . ?
N13 C43 C44 111.8(5) . . ?
N13 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
N13 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 113.2(7) . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 114.8(9) . . ?
C44 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 110.9(11) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C48 109.8(11) . . ?
C46 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 C47 122.7(13) . . ?
C49 C48 H48A 106.7 . . ?
C47 C48 H48A 106.7 . . ?
C49 C48 H48B 106.7 . . ?
C47 C48 H48B 106.7 . . ?
H48A C48 H48B 106.6 . . ?
C50 C49 C48 130.6(19) . . ?
C50 C49 H49A 104.6 . . ?
C48 C49 H49A 104.6 . . ?
C50 C49 H49B 104.6 . . ?
C48 C49 H49B 104.6 . . ?
H49A C49 H49B 105.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N13 C43A C44A 113.2(13) . . ?
N13 C43A H43C 108.9 . . ?
C44A C43A H43C 108.9 . . ?
N13 C43A H43D 108.9 . . ?
C44A C43A H43D 108.9 . . ?
H43C C43A H43D 107.7 . . ?
C45A C44A C43A 116.8(18) . . ?
C45A C44A H44C 108.1 . . ?
C43A C44A H44C 108.1 . . ?
C45A C44A H44D 108.1 . . ?
C43A C44A H44D 108.1 . . ?
H44C C44A H44D 107.3 . . ?
C44A C45A C46A 106.2(14) . . ?
C44A C45A H45C 110.5 . . ?
C46A C45A H45C 110.5 . . ?
C44A C45A H45D 110.5 . . ?
C46A C45A H45D 110.5 . . ?
H45C C45A H45D 108.7 . . ?
C47A C46A C45A 116(2) . . ?
C47A C46A H46C 108.4 . . ?
C45A C46A H46C 108.4 . . ?
C47A C46A H46D 108.4 . . ?
C45A C46A H46D 108.4 . . ?
H46C C46A H46D 107.4 . . ?
C46A C47A C48A 111(2) . . ?
C46A C47A H47C 109.4 . . ?
C48A C47A H47C 109.4 . . ?
C46A C47A H47D 109.4 . . ?
C48A C47A H47D 109.4 . . ?
H47C C47A H47D 108.0 . . ?
C49A C48A C47A 131(3) . . ?
C49A C48A H48C 104.6 . . ?
C47A C48A H48C 104.6 . . ?
C49A C48A H48D 104.6 . . ?
C47A C48A H48D 104.6 . . ?
H48C C48A H48D 105.7 . . ?
C50A C49A C48A 133(3) . . ?
C50A C49A H49C 103.9 . . ?
C48A C49A H49C 103.9 . . ?
C50A C49A H49D 103.9 . . ?
C48A C49A H49D 103.9 . . ?
H49C C49A H49D 105.4 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
N12 C51 C52 111.3(3) . . ?
N12 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N12 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 116.4(4) . . ?
C53 C52 H52A 108.2 . . ?
C51 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
C51 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C52 C53 C54 112.8(5) . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C54 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C55 C54 C53 116.7(7) . . ?
C55 C54 H54A 108.1 . . ?
C53 C54 H54A 108.1 . . ?
C55 C54 H54B 108.1 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
C54 C55 C56A 122(2) . . ?
C54 C55 C56 106.8(18) . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55A 110.7 . . ?
C54 C55 H55B 110.2 . . ?
C56 C55 H55B 111.4 . . ?
H55A C55 H55B 108.2 . . ?
C54 C55 H55C 107.0 . . ?
C56A C55 H55C 107.4 . . ?
C54 C55 H55D 107.6 . . ?
C56A C55 H55D 105.5 . . ?
H55C C55 H55D 106.8 . . ?
C57 C56 C55 112(3) . . ?
C57 C56 H56A 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 C58 113(2) . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57A C56A C55 124(2) . . ?
C57A C56A H56C 106.3 . . ?
C55 C56A H56C 106.3 . . ?
C57A C56A H56D 106.3 . . ?
C55 C56A H56D 106.3 . . ?
H56C C56A H56D 106.4 . . ?
C56A C57A C58A 111(3) . . ?
C56A C57A H57C 109.5 . . ?
C58A C57A H57C 109.5 . . ?
C56A C57A H57D 109.5 . . ?
C58A C57A H57D 109.5 . . ?
H57C C57A H57D 108.1 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
N11 C59 C60 111.0(4) . . ?
N11 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
N11 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C61 111.5(4) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C62 111.4(5) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C61 114.9(6) . . ?
C63 C62 H62A 108.5 . . ?
C61 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
C61 C62 H62B 108.5 . . ?
H62A C62 H62B 107.5 . . ?
C62 C63 C64 111.1(7) . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C65 C64 C63 119.5(10) . . ?
C65 C64 H64A 107.4 . . ?
C63 C64 H64A 107.4 . . ?
C65 C64 H64B 107.4 . . ?
C63 C64 H64B 107.4 . . ?
H64A C64 H64B 107.0 . . ?
C64 C65 C66 119.7(11) . . ?
C64 C65 H65A 107.4 . . ?
C66 C65 H65A 107.4 . . ?
C64 C65 H65B 107.4 . . ?
C66 C65 H65B 107.4 . . ?
H65A C65 H65B 106.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N14 C67 C68 108.6(6) . . ?
N14 C67 H67A 110.0 . . ?
C68 C67 H67A 110.0 . . ?
N14 C67 H67B 110.0 . . ?
C68 C67 H67B 110.0 . . ?
H67A C67 H67B 108.4 . . ?
C69 C68 C67 115.2(8) . . ?
C69 C68 H68A 108.5 . . ?
C67 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C67 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C68 C69 C70 114.4(9) . . ?
C68 C69 H69A 108.7 . . ?
C70 C69 H69A 108.7 . . ?
C68 C69 H69B 108.7 . . ?
C70 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C71 C70 C69 111.6(11) . . ?
C71 C70 H70A 109.3 . . ?
C69 C70 H70A 109.3 . . ?
C71 C70 H70B 109.3 . . ?
C69 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C70 C71 C72 116.8(13) . . ?
C70 C71 H71A 108.1 . . ?
C72 C71 H71A 108.1 . . ?
C70 C71 H71B 108.1 . . ?
C72 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
C73 C72 C71 106.6(14) . . ?
C73 C72 H72A 110.4 . . ?
C71 C72 H72A 110.4 . . ?
C73 C72 H72B 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
C72 C73 C74 108.2(17) . . ?
C72 C73 H73A 110.1 . . ?
C74 C73 H73A 110.1 . . ?
C72 C73 H73B 110.1 . . ?
C74 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N14 C67A C68A 127(2) . . ?
N14 C67A H67C 105.6 . . ?
C68A C67A H67C 105.6 . . ?
N14 C67A H67D 105.6 . . ?
C68A C67A H67D 105.6 . . ?
H67C C67A H67D 106.1 . . ?
C69A C68A C67A 115(2) . . ?
C69A C68A H68C 108.6 . . ?
C67A C68A H68C 108.6 . . ?
C69A C68A H68D 108.6 . . ?
C67A C68A H68D 108.6 . . ?
H68C C68A H68D 107.6 . . ?
C68A C69A C70A 115(2) . . ?
C68A C69A H69C 108.5 . . ?
C70A C69A H69C 108.5 . . ?
C68A C69A H69D 108.5 . . ?
C70A C69A H69D 108.5 . . ?
H69C C69A H69D 107.5 . . ?
C71A C70A C69A 107(2) . . ?
C71A C70A H70C 110.3 . . ?
C69A C70A H70C 110.3 . . ?
C71A C70A H70D 110.3 . . ?
C69A C70A H70D 110.3 . . ?
H70C C70A H70D 108.6 . . ?
C70A C71A C72A 114(3) . . ?
C70A C71A H71C 108.8 . . ?
C72A C71A H71C 108.8 . . ?
C70A C71A H71D 108.8 . . ?
C72A C71A H71D 108.8 . . ?
H71C C71A H71D 107.7 . . ?
C73A C72A C71A 102(2) . . ?
C73A C72A H72C 111.3 . . ?
C71A C72A H72C 111.3 . . ?
C73A C72A H72D 111.3 . . ?
C71A C72A H72D 111.3 . . ?
H72C C72A H72D 109.2 . . ?
C72A C73A C74A 104(2) . . ?
C72A C73A H73C 110.9 . . ?
C74A C73A H73C 110.9 . . ?
C72A C73A H73D 110.9 . . ?
C74A C73A H73D 110.9 . . ?
H73C C73A H73D 108.9 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
N9 Co2 N8 112.96(19) . . ?
N9 Co2 N10 109.4(2) . . ?
N8 Co2 N10 110.9(2) . . ?
N9 Co2 N7 110.45(17) . . ?
N8 Co2 N7 105.36(17) . . ?
N10 Co2 N7 107.53(19) . . ?
C1 N7 Co2 172.4(4) . . ?
C2 N8 Co2 176.2(5) . . ?
C3 N9 Co2 164.2(4) . . ?
C4 N10 Co2 152.3(5) . . ?
N7 C1 O1 177.8(8) . . ?
N8 C2 O2 178.4(7) . . ?
N9 C3 O3 178.9(6) . . ?
N10 C4 O4 179.2(8) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 C5 C6 179.7(5) . . . . ?
Co1 N1 C5 C6 19.5(8) . . . . ?
C11 N1 C5 C10 -0.1(5) . . . . ?
Co1 N1 C5 C10 -160.3(3) . . . . ?
N1 C5 C6 C7 -178.9(5) . . . . ?
C10 C5 C6 C7 0.9(7) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C7 C8 C9 C10 1.0(8) . . . . ?
C11 N13 C10 C9 -179.6(5) . . . . ?
C43 N13 C10 C9 -11.0(8) . . . . ?
C43A N13 C10 C9 7.2(10) . . . . ?
C11 N13 C10 C5 0.7(4) . . . . ?
C43 N13 C10 C5 169.3(4) . . . . ?
C43A N13 C10 C5 -172.5(8) . . . . ?
C8 C9 C10 N13 179.4(5) . . . . ?
C8 C9 C10 C5 -1.0(7) . . . . ?
N1 C5 C10 N13 -0.4(5) . . . . ?
C6 C5 C10 N13 179.8(4) . . . . ?
N1 C5 C10 C9 179.9(4) . . . . ?
C6 C5 C10 C9 0.0(7) . . . . ?
C5 N1 C11 N13 0.6(5) . . . . ?
Co1 N1 C11 N13 165.7(2) . . . . ?
C5 N1 C11 C12 -175.9(3) . . . . ?
Co1 N1 C11 C12 -10.8(5) . . . . ?
C10 N13 C11 N1 -0.8(5) . . . . ?
C43 N13 C11 N1 -168.7(5) . . . . ?
C43A N13 C11 N1 170.8(10) . . . . ?
C10 N13 C11 C12 175.1(4) . . . . ?
C43 N13 C11 C12 7.3(7) . . . . ?
C43A N13 C11 C12 -13.3(12) . . . . ?
C16 N2 C12 C13 -2.8(6) . . . . ?
Co1 N2 C12 C13 -173.6(3) . . . . ?
C16 N2 C12 C11 175.4(3) . . . . ?
Co1 N2 C12 C11 4.6(4) . . . . ?
N1 C11 C12 N2 4.3(5) . . . . ?
N13 C11 C12 N2 -171.4(4) . . . . ?
N1 C11 C12 C13 -177.7(4) . . . . ?
N13 C11 C12 C13 6.6(7) . . . . ?
N2 C12 C13 C14 3.0(7) . . . . ?
C11 C12 C13 C14 -174.9(4) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 -2.2(8) . . . . ?
C12 N2 C16 C15 0.1(6) . . . . ?
Co1 N2 C16 C15 170.8(3) . . . . ?
C12 N2 C16 C17 -178.2(3) . . . . ?
Co1 N2 C16 C17 -7.4(4) . . . . ?
C14 C15 C16 N2 2.4(7) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
C23 N3 C17 N12 -0.5(4) . . . . ?
Co1 N3 C17 N12 179.7(2) . . . . ?
C23 N3 C17 C16 179.4(3) . . . . ?
Co1 N3 C17 C16 -0.4(4) . . . . ?
C18 N12 C17 N3 1.1(4) . . . . ?
C51 N12 C17 N3 177.7(4) . . . . ?
C18 N12 C17 C16 -178.7(4) . . . . ?
C51 N12 C17 C16 -2.2(7) . . . . ?
N2 C16 C17 N3 5.0(5) . . . . ?
C15 C16 C17 N3 -173.1(4) . . . . ?
N2 C16 C17 N12 -175.2(4) . . . . ?
C15 C16 C17 N12 6.8(7) . . . . ?
C17 N12 C18 C19 178.6(4) . . . . ?
C51 N12 C18 C19 1.7(7) . . . . ?
C17 N12 C18 C23 -1.3(4) . . . . ?
C51 N12 C18 C23 -178.2(3) . . . . ?
C23 C18 C19 C20 -0.3(6) . . . . ?
N12 C18 C19 C20 179.8(4) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C19 C20 C21 C22 0.5(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C17 N3 C23 C18 -0.4(4) . . . . ?
Co1 N3 C23 C18 179.3(3) . . . . ?
C17 N3 C23 C22 -179.7(4) . . . . ?
Co1 N3 C23 C22 -0.1(7) . . . . ?
C19 C18 C23 N3 -178.9(4) . . . . ?
N12 C18 C23 N3 1.0(4) . . . . ?
C19 C18 C23 C22 0.5(6) . . . . ?
N12 C18 C23 C22 -179.5(4) . . . . ?
C21 C22 C23 N3 179.1(4) . . . . ?
C21 C22 C23 C18 -0.2(6) . . . . ?
C30 N4 C24 C29 0.4(4) . . . . ?
Co1 N4 C24 C29 -175.3(3) . . . . ?
C30 N4 C24 C25 179.6(4) . . . . ?
Co1 N4 C24 C25 3.9(6) . . . . ?
N4 C24 C25 C26 179.8(4) . . . . ?
C29 C24 C25 C26 -1.1(6) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C27 C28 C29 0.4(8) . . . . ?
C27 C28 C29 N11 179.7(5) . . . . ?
C27 C28 C29 C24 -0.8(7) . . . . ?
C30 N11 C29 C28 179.0(5) . . . . ?
C59 N11 C29 C28 -3.7(7) . . . . ?
C30 N11 C29 C24 -0.5(4) . . . . ?
C59 N11 C29 C24 176.8(3) . . . . ?
N4 C24 C29 C28 -179.5(4) . . . . ?
C25 C24 C29 C28 1.2(6) . . . . ?
N4 C24 C29 N11 0.1(4) . . . . ?
C25 C24 C29 N11 -179.2(3) . . . . ?
C24 N4 C30 N11 -0.8(4) . . . . ?
Co1 N4 C30 N11 176.1(2) . . . . ?
C24 N4 C30 C31 179.6(3) . . . . ?
Co1 N4 C30 C31 -3.5(4) . . . . ?
C29 N11 C30 N4 0.8(4) . . . . ?
C59 N11 C30 N4 -176.2(4) . . . . ?
C29 N11 C30 C31 -179.6(4) . . . . ?
C59 N11 C30 C31 3.4(6) . . . . ?
C35 N5 C31 C32 0.2(5) . . . . ?
Co1 N5 C31 C32 171.6(3) . . . . ?
C35 N5 C31 C30 -177.1(3) . . . . ?
Co1 N5 C31 C30 -5.8(4) . . . . ?
N4 C30 C31 N5 6.0(5) . . . . ?
N11 C30 C31 N5 -173.5(3) . . . . ?
N4 C30 C31 C32 -171.0(4) . . . . ?
N11 C30 C31 C32 9.4(7) . . . . ?
N5 C31 C32 C33 1.5(6) . . . . ?
C30 C31 C32 C33 178.2(4) . . . . ?
C31 C32 C33 C34 -1.4(8) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C31 N5 C35 C34 -1.9(6) . . . . ?
Co1 N5 C35 C34 -173.2(3) . . . . ?
C31 N5 C35 C36 176.1(3) . . . . ?
Co1 N5 C35 C36 4.8(4) . . . . ?
C33 C34 C35 N5 1.9(7) . . . . ?
C33 C34 C35 C36 -175.8(5) . . . . ?
C42 N6 C36 N14 0.0(5) . . . . ?
Co1 N6 C36 N14 174.2(3) . . . . ?
C42 N6 C36 C35 -177.2(4) . . . . ?
Co1 N6 C36 C35 -3.0(5) . . . . ?
C37 N14 C36 N6 -0.2(5) . . . . ?
C67 N14 C36 N6 -174.6(6) . . . . ?
C67A N14 C36 N6 155.4(17) . . . . ?
C37 N14 C36 C35 176.8(4) . . . . ?
C67 N14 C36 C35 2.4(9) . . . . ?
C67A N14 C36 C35 -27.6(17) . . . . ?
N5 C35 C36 N6 -1.0(5) . . . . ?
C34 C35 C36 N6 176.9(4) . . . . ?
N5 C35 C36 N14 -177.7(4) . . . . ?
C34 C35 C36 N14 0.1(8) . . . . ?
C36 N14 C37 C42 0.3(5) . . . . ?
C67 N14 C37 C42 175.2(6) . . . . ?
C67A N14 C37 C42 -153.5(16) . . . . ?
C36 N14 C37 C38 179.4(6) . . . . ?
C67 N14 C37 C38 -5.6(10) . . . . ?
C67A N14 C37 C38 25.6(18) . . . . ?
C42 C37 C38 C39 -2.1(9) . . . . ?
N14 C37 C38 C39 178.9(6) . . . . ?
C37 C38 C39 C40 1.2(10) . . . . ?
C38 C39 C40 C41 -0.1(10) . . . . ?
C39 C40 C41 C42 -0.2(8) . . . . ?
N14 C37 C42 N6 -0.2(5) . . . . ?
C38 C37 C42 N6 -179.5(5) . . . . ?
N14 C37 C42 C41 -178.9(4) . . . . ?
C38 C37 C42 C41 1.9(8) . . . . ?
C36 N6 C42 C37 0.1(5) . . . . ?
Co1 N6 C42 C37 -171.7(3) . . . . ?
C36 N6 C42 C41 178.6(4) . . . . ?
Co1 N6 C42 C41 6.8(7) . . . . ?
C40 C41 C42 C37 -0.6(7) . . . . ?
C40 C41 C42 N6 -179.0(5) . . . . ?
C11 N13 C43 C44 79.9(12) . . . . ?
C10 N13 C43 C44 -86.2(11) . . . . ?
N13 C43 C44 C45 169.3(9) . . . . ?
C43 C44 C45 C46 -177.3(11) . . . . ?
C44 C45 C46 C47 -71.7(17) . . . . ?
C45 C46 C47 C48 -179.2(12) . . . . ?
C46 C47 C48 C49 174.8(18) . . . . ?
C47 C48 C49 C50 58(3) . . . . ?
C11 N13 C43A C44A 109(2) . . . . ?
C10 N13 C43A C44A -80(3) . . . . ?
N13 C43A C44A C45A -64(3) . . . . ?
C43A C44A C45A C46A -166(3) . . . . ?
C44A C45A C46A C47A -158(3) . . . . ?
C45A C46A C47A C48A -85(4) . . . . ?
C46A C47A C48A C49A 163(4) . . . . ?
C47A C48A C49A C50A 130(6) . . . . ?
C17 N12 C51 C52 -91.9(5) . . . . ?
C18 N12 C51 C52 84.1(5) . . . . ?
N12 C51 C52 C53 -168.3(4) . . . . ?
C51 C52 C53 C54 173.8(5) . . . . ?
C52 C53 C54 C55 171.4(6) . . . . ?
C53 C54 C55 C56A 166.5(18) . . . . ?
C53 C54 C55 C56 176.5(18) . . . . ?
C54 C55 C56 C57 74(4) . . . . ?
C55 C56 C57 C58 152(3) . . . . ?
C54 C55 C56A C57A 32(5) . . . . ?
C55 C56A C57A C58A 80(5) . . . . ?
C30 N11 C59 C60 -95.1(5) . . . . ?
C29 N11 C59 C60 88.3(5) . . . . ?
N11 C59 C60 C61 -177.2(4) . . . . ?
C59 C60 C61 C62 -176.8(5) . . . . ?
C60 C61 C62 C63 179.4(6) . . . . ?
C61 C62 C63 C64 -178.0(6) . . . . ?
C62 C63 C64 C65 179.7(9) . . . . ?
C63 C64 C65 C66 175.5(9) . . . . ?
C36 N14 C67 C68 -83.3(9) . . . . ?
C37 N14 C67 C68 103.1(7) . . . . ?
N14 C67 C68 C69 -64.9(10) . . . . ?
C67 C68 C69 C70 -179.9(10) . . . . ?
C68 C69 C70 C71 -178.5(11) . . . . ?
C69 C70 C71 C72 -64.4(18) . . . . ?
C70 C71 C72 C73 -67.9(17) . . . . ?
C71 C72 C73 C74 -169.1(11) . . . . ?
C36 N14 C67A C68A -53(4) . . . . ?
C37 N14 C67A C68A 98(3) . . . . ?
N14 C67A C68A C69A -75(4) . . . . ?
C67A C68A C69A C70A -82(5) . . . . ?
C68A C69A C70A C71A 173(3) . . . . ?
C69A C70A C71A C72A 122(4) . . . . ?
C70A C71A C72A C73A 81(6) . . . . ?
C71A C72A C73A C74A -5(7) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.045


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2352532'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H128 Co2 N16 O4'
_chemical_formula_weight         1663.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   19.8535(6)
_cell_length_b                   27.2121(5)
_cell_length_c                   18.7151(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.315(3)
_cell_angle_gamma                90
_cell_volume                     9285.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    32435
_cell_measurement_theta_min      2.4100
_cell_measurement_theta_max      70.6790

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.245
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_T_min  0.56809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 HPAD
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'
_diffrn_reflns_number            170652
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.481
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_full        66.602
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16373
_reflns_number_gt                12996
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1343P)²+33.6816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16373
_refine_ls_number_parameters     1131
_refine_ls_number_restraints     1171
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1086
_refine_ls_wR_factor_ref         0.3057
_refine_ls_wR_factor_gt          0.2926
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.51307(5) 0.28737(3) 0.59148(5) 0.0392(2) Uani 1 1 d . . . . .
Co2 Co 0.43279(7) 0.01526(4) 0.69992(6) 0.0581(3) Uani 1 1 d . . . . .
O1 O 0.2881(4) -0.0881(4) 0.7367(4) 0.137(3) Uani 1 1 d . . . . .
O2 O 0.5757(3) -0.04790(18) 0.6016(3) 0.0804(15) Uani 1 1 d . . . . .
O3 O 0.5997(3) 0.05650(18) 0.9211(3) 0.0699(13) Uani 1 1 d . . . . .
O4 O 0.3042(4) 0.1305(2) 0.5529(3) 0.101(2) Uani 1 1 d . . . . .
N1 N 0.4089(2) 0.31628(16) 0.5752(3) 0.0417(10) Uani 1 1 d . . . . .
N2 N 0.5277(3) 0.36360(17) 0.5922(3) 0.0427(10) Uani 1 1 d . . . . .
N3 N 0.6250(3) 0.29547(17) 0.6068(3) 0.0446(10) Uani 1 1 d . . . . .
N6 N 0.5390(3) 0.27113(16) 0.7098(3) 0.0455(11) Uani 1 1 d . . . . .
N4 N 0.4727(3) 0.26726(16) 0.4733(3) 0.0418(10) Uani 1 1 d . . . . .
N7 N 0.3753(4) -0.0360(2) 0.7224(3) 0.0693(15) Uani 1 1 d . . . . .
N8 N 0.4885(4) -0.0125(2) 0.6422(3) 0.0669(15) Uani 1 1 d . . . . .
N9 N 0.5052(3) 0.04427(18) 0.7966(3) 0.0604(14) Uani 1 1 d . . . . .
N10 N 0.3649(4) 0.0663(2) 0.6395(3) 0.0677(16) Uani 1 1 d . . . . .
N11 N 0.3424(3) 0.38066(16) 0.5846(3) 0.0443(10) Uani 1 1 d . . . . .
N12 N 0.7182(3) 0.3460(2) 0.6180(4) 0.0647(15) Uani 1 1 d . . . . .
N13 N 0.5784(3) 0.21513(17) 0.8046(3) 0.0485(11) Uani 1 1 d . . . . .
N14 N 0.4282(3) 0.20955(16) 0.3817(3) 0.0483(11) Uani 1 1 d . . . . .
N5 N 0.5057(3) 0.21091(16) 0.5932(3) 0.0435(10) Uani 1 1 d . . . . .
C1 C 0.3013(3) 0.3393(2) 0.5812(3) 0.0433(12) Uani 1 1 d . . . . .
C2 C 0.2316(3) 0.3331(2) 0.5817(4) 0.0558(15) Uani 1 1 d . . . . .
H2 H 0.203558 0.360194 0.586522 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2052(4) 0.2849(2) 0.5748(4) 0.0604(16) Uani 1 1 d . . . . .
H3 H 0.158726 0.278789 0.576504 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2464(3) 0.2453(2) 0.5654(4) 0.0528(14) Uani 1 1 d . . . . .
H4 H 0.226156 0.213174 0.558989 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3148(3) 0.2513(2) 0.5650(3) 0.0451(12) Uani 1 1 d . . . . .
H5 H 0.342324 0.224125 0.559392 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3426(3) 0.2997(2) 0.5733(3) 0.0421(11) Uani 1 1 d . . . . .
C7 C 0.4068(3) 0.3651(2) 0.5814(3) 0.0429(12) Uani 1 1 d . . . . .
C8 C 0.4709(3) 0.3935(2) 0.5833(3) 0.0417(11) Uani 1 1 d . . . . .
C9 C 0.4767(3) 0.4439(2) 0.5759(3) 0.0435(12) Uani 1 1 d . . . . .
H9 H 0.436532 0.465024 0.569196 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5421(3) 0.4625(2) 0.5786(3) 0.0487(13) Uani 1 1 d . . . . .
H10 H 0.547543 0.496943 0.574918 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5999(3) 0.4317(2) 0.5864(3) 0.0467(13) Uani 1 1 d . . . . .
H11 H 0.644570 0.444438 0.586606 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5910(3) 0.3818(2) 0.5940(3) 0.0433(12) Uani 1 1 d . . . . .
C13 C 0.6459(3) 0.3420(2) 0.6046(4) 0.0493(13) Uani 1 1 d . . . . .
C14 C 0.7450(4) 0.2984(3) 0.6245(5) 0.0662(18) Uani 1 1 d . . . . .
C15 C 0.8140(4) 0.2803(3) 0.6375(6) 0.085(3) Uani 1 1 d . . . . .
H15 H 0.853769 0.301502 0.642676 0.102 Uiso 1 1 calc R U . . .
C16 C 0.8221(4) 0.2299(3) 0.6425(6) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.868138 0.216057 0.649279 0.099 Uiso 1 1 calc R U . . .
C17 C 0.7649(4) 0.1985(3) 0.6379(4) 0.0638(17) Uani 1 1 d . . . . .
H17 H 0.773238 0.164059 0.641567 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6965(4) 0.2162(2) 0.6282(4) 0.0547(14) Uani 1 1 d . . . . .
H18 H 0.658526 0.194901 0.627862 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6859(3) 0.2674(2) 0.6189(3) 0.0488(13) Uani 1 1 d . . . . .
C20 C 0.5631(3) 0.2953(2) 0.7801(3) 0.0453(12) Uani 1 1 d . . . . .
C21 C 0.5656(3) 0.3456(2) 0.7962(3) 0.0480(13) Uani 1 1 d . . . . .
H21 H 0.549791 0.369283 0.755573 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5916(4) 0.3595(2) 0.8731(4) 0.0557(15) Uani 1 1 d . . . . .
H22 H 0.592870 0.393430 0.885735 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6163(4) 0.3248(2) 0.9328(4) 0.0570(16) Uani 1 1 d . . . . .
H23 H 0.633775 0.335850 0.985228 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6161(4) 0.2753(2) 0.9185(3) 0.0550(15) Uani 1 1 d . . . . .
H24 H 0.634238 0.251969 0.959508 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5876(4) 0.2611(2) 0.8400(3) 0.0478(13) Uani 1 1 d . . . . .
C26 C 0.5488(3) 0.2233(2) 0.7268(3) 0.0465(13) Uani 1 1 d . . . . .
C27 C 0.5257(3) 0.1876(2) 0.6618(3) 0.0468(13) Uani 1 1 d . . . . .
C28 C 0.5220(4) 0.1366(2) 0.6651(4) 0.0566(16) Uani 1 1 d . . . . .
H28 H 0.535024 0.120152 0.713542 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4988(4) 0.1104(2) 0.5964(4) 0.0605(17) Uani 1 1 d . . . . .
H29 H 0.497504 0.075550 0.597551 0.073 Uiso 1 1 calc R U . . .
C30 C 0.4773(4) 0.1348(2) 0.5252(4) 0.0559(16) Uani 1 1 d . . . . .
H30 H 0.460711 0.116957 0.477721 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4807(3) 0.18563(19) 0.5257(3) 0.0430(12) Uani 1 1 d . . . . .
C32 C 0.4602(3) 0.21960(19) 0.4591(3) 0.0424(12) Uani 1 1 d . . . . .
C33 C 0.4474(3) 0.2905(2) 0.4016(3) 0.0450(13) Uani 1 1 d . . . . .
C34 C 0.4441(4) 0.3400(2) 0.3820(3) 0.0507(14) Uani 1 1 d . . . . .
H34 H 0.461601 0.364807 0.420790 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4143(4) 0.3518(2) 0.3037(4) 0.0566(15) Uani 1 1 d . . . . .
H35 H 0.412021 0.385247 0.288589 0.068 Uiso 1 1 calc R U . . .
C36 C 0.3873(4) 0.3155(3) 0.2461(4) 0.0614(17) Uani 1 1 d . . . . .
H36 H 0.366815 0.325187 0.192950 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3896(4) 0.2660(2) 0.2644(4) 0.0576(16) Uani 1 1 d . . . . .
H37 H 0.371855 0.241371 0.225453 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4198(3) 0.2547(2) 0.3437(3) 0.0482(13) Uani 1 1 d . . . . .
C39 C 0.3312(5) -0.0598(4) 0.7286(4) 0.075(2) Uani 1 1 d . . . . .
C40 C 0.5301(4) -0.0298(2) 0.6227(4) 0.0597(16) Uani 1 1 d . . . . .
C41 C 0.5515(4) 0.0502(2) 0.8578(4) 0.0543(15) Uani 1 1 d . . . . .
C42 C 0.3340(4) 0.0973(2) 0.5960(4) 0.0655(19) Uani 1 1 d . . . . .
C43 C 0.7685(4) 0.3914(3) 0.6349(4) 0.0709(18) Uani 1 1 d . . . . .
H43A H 0.747945 0.417895 0.656512 0.085 Uiso 1 1 calc R U . . .
H43B H 0.817512 0.382801 0.674534 0.085 Uiso 1 1 calc R U . . .
C44 C 0.7760(4) 0.4091(3) 0.5649(5) 0.0754(19) Uani 1 1 d . . . . .
H44A H 0.727013 0.417169 0.524753 0.091 Uiso 1 1 calc R U . . .
H44B H 0.797893 0.383051 0.543954 0.091 Uiso 1 1 calc R U . . .
C45 C 0.8252(4) 0.4553(3) 0.5838(4) 0.0712(19) Uani 1 1 d . . . . .
H45A H 0.871552 0.447980 0.628772 0.085 Uiso 1 1 calc R U . . .
H45B H 0.800212 0.482141 0.599369 0.085 Uiso 1 1 calc R U . . .
C46 C 0.8436(5) 0.4731(3) 0.5152(5) 0.081(2) Uani 1 1 d . . . . .
H46A H 0.797206 0.479557 0.469938 0.097 Uiso 1 1 calc R U . . .
H46B H 0.869572 0.446423 0.500513 0.097 Uiso 1 1 calc R U . . .
C47 C 0.8921(4) 0.5206(3) 0.5331(5) 0.077(2) Uani 1 1 d . . . . .
H47A H 0.866016 0.547898 0.546182 0.093 Uiso 1 1 calc R U . . .
H47B H 0.938591 0.514710 0.578538 0.093 Uiso 1 1 calc R U . . .
C48 C 0.9090(5) 0.5351(4) 0.4631(5) 0.085(2) Uani 1 1 d . . . . .
H48A H 0.862064 0.540257 0.417879 0.102 Uiso 1 1 calc R U . . .
H48B H 0.934654 0.507443 0.450393 0.102 Uiso 1 1 calc R U . . .
C49 C 0.9560(4) 0.5815(3) 0.4744(5) 0.078(2) Uani 1 1 d . . . . .
H49A H 1.003641 0.576186 0.518542 0.094 Uiso 1 1 calc R U . . .
H49B H 0.931089 0.609181 0.488368 0.094 Uiso 1 1 calc R U . . .
C50 C 0.9702(5) 0.5959(4) 0.4021(5) 0.098(3) Uani 1 1 d . . . . .
H50A H 0.994277 0.567657 0.388507 0.117 Uiso 1 1 calc R U . . .
H50B H 0.921995 0.600503 0.358435 0.117 Uiso 1 1 calc R U . . .
C51 C 1.0149(5) 0.6402(4) 0.4060(6) 0.094(3) Uani 1 1 d . . . . .
H51A H 1.026606 0.641207 0.359258 0.113 Uiso 1 1 calc R U . . .
H51B H 1.061808 0.637633 0.452145 0.113 Uiso 1 1 calc R U . . .
C52 C 0.9769(5) 0.6877(4) 0.4109(6) 0.102(3) Uani 1 1 d . . . . .
H52A H 0.926737 0.687707 0.369534 0.123 Uiso 1 1 calc R U . . .
H52B H 0.972241 0.688898 0.461639 0.123 Uiso 1 1 calc R U . . .
C53 C 1.0159(5) 0.7327(4) 0.4026(6) 0.101(3) Uani 1 1 d . . . . .
H53A H 1.019914 0.732104 0.351569 0.121 Uiso 1 1 calc R U . . .
H53B H 1.066211 0.732912 0.443725 0.121 Uiso 1 1 calc R U . . .
C54 C 0.9748(8) 0.7805(5) 0.4091(9) 0.152(5) Uani 1 1 d . . . . .
H54A H 0.928132 0.783026 0.363769 0.228 Uiso 1 1 calc R U . . .
H54B H 1.005185 0.809282 0.410945 0.228 Uiso 1 1 calc R U . . .
H54C H 0.965325 0.779256 0.456645 0.228 Uiso 1 1 calc R U . . .
C55 C 0.3203(3) 0.4306(2) 0.5983(4) 0.0488(13) Uani 1 1 d . . . . .
H55A H 0.267161 0.430522 0.587029 0.059 Uiso 1 1 calc R U . . .
H55B H 0.328334 0.453801 0.561679 0.059 Uiso 1 1 calc R U . . .
C56 C 0.3620(4) 0.4488(2) 0.6808(4) 0.0525(14) Uani 1 1 d . . . . .
H56A H 0.412393 0.458092 0.687610 0.063 Uiso 1 1 calc R U . . .
H56B H 0.365707 0.421891 0.717842 0.063 Uiso 1 1 calc R U . . .
C57 C 0.3239(4) 0.4934(2) 0.6995(4) 0.0639(16) Uani 1 1 d D . . . .
H57A H 0.361203 0.515103 0.737168 0.077 Uiso 0.675(8) 1 d R U P A 1
H57B H 0.297673 0.512492 0.651368 0.077 Uiso 0.675(8) 1 d R U P A 1
H57C H 0.359393 0.510052 0.746338 0.077 Uiso 0.325(8) 1 d R U P A 2
H57D H 0.310273 0.516982 0.655688 0.077 Uiso 0.325(8) 1 d R U P A 2
C58 C 0.2690(4) 0.4763(4) 0.7338(6) 0.059(3) Uani 0.675(8) 1 d D . P A 1
H58A H 0.238748 0.449442 0.700988 0.071 Uiso 0.675(8) 1 calc R U P A 1
H58B H 0.296762 0.462673 0.786371 0.071 Uiso 0.675(8) 1 calc R U P A 1
C59 C 0.2177(5) 0.5169(4) 0.7399(7) 0.072(3) Uani 0.675(8) 1 d D . P A 1
H59A H 0.191414 0.531847 0.688004 0.087 Uiso 0.675(8) 1 calc R U P A 1
H59B H 0.247345 0.542966 0.775403 0.087 Uiso 0.675(8) 1 calc R U P A 1
C60 C 0.1613(6) 0.4972(6) 0.7703(8) 0.092(4) Uani 0.675(8) 1 d D . P A 1
H60A H 0.131061 0.472114 0.733133 0.110 Uiso 0.675(8) 1 calc R U P A 1
H60B H 0.188501 0.480246 0.820354 0.110 Uiso 0.675(8) 1 calc R U P A 1
C61 C 0.1099(8) 0.5341(6) 0.7831(11) 0.116(5) Uani 0.675(8) 1 d D . P A 1
H61A H 0.081821 0.551052 0.733374 0.139 Uiso 0.675(8) 1 calc R U P A 1
H61B H 0.139374 0.559117 0.820952 0.139 Uiso 0.675(8) 1 calc R U P A 1
C62 C 0.0557(9) 0.5105(6) 0.8134(12) 0.147(6) Uani 0.675(8) 1 d D . P A 1
H62A H 0.020825 0.489896 0.771414 0.176 Uiso 0.675(8) 1 calc R U P A 1
H62B H 0.083532 0.488411 0.857188 0.176 Uiso 0.675(8) 1 calc R U P A 1
C63 C 0.0112(12) 0.5464(7) 0.8411(15) 0.195(8) Uani 0.675(8) 1 d D . P A 1
H63A H -0.017087 0.568726 0.797857 0.234 Uiso 0.675(8) 1 calc R U P A 1
H63B H 0.045343 0.566699 0.884153 0.234 Uiso 0.675(8) 1 calc R U P A 1
C64 C -0.0420(11) 0.5193(8) 0.8693(14) 0.214(8) Uani 0.675(8) 1 d D . P A 1
H64A H -0.078856 0.501559 0.824836 0.257 Uiso 0.675(8) 1 calc R U P A 1
H64B H -0.014141 0.494599 0.908784 0.257 Uiso 0.675(8) 1 calc R U P A 1
C65 C -0.0821(15) 0.5538(9) 0.9048(18) 0.277(12) Uani 0.675(8) 1 d D . P A 1
H65A H -0.111390 0.577880 0.864995 0.332 Uiso 0.675(8) 1 calc R U P A 1
H65B H -0.045424 0.572223 0.948562 0.332 Uiso 0.675(8) 1 calc R U P A 1
C66 C -0.1330(10) 0.5252(13) 0.9344(11) 0.258(12) Uani 0.675(8) 1 d D . P A 1
H66A H -0.157459 0.548329 0.956451 0.387 Uiso 0.675(8) 1 calc R U P A 1
H66B H -0.169927 0.507443 0.890965 0.387 Uiso 0.675(8) 1 calc R U P A 1
H66C H -0.103992 0.501788 0.974492 0.387 Uiso 0.675(8) 1 calc R U P A 1
C58A C 0.2533(9) 0.4809(7) 0.7111(16) 0.059(3) Uani 0.325(8) 1 d D . P A 2
H58C H 0.221597 0.459460 0.668319 0.071 Uiso 0.325(8) 1 calc R U P A 2
H58D H 0.265716 0.463124 0.760819 0.071 Uiso 0.325(8) 1 calc R U P A 2
C59A C 0.2122(12) 0.5287(9) 0.7121(16) 0.072(3) Uani 0.325(8) 1 d D . P A 2
H59C H 0.186660 0.541030 0.658262 0.087 Uiso 0.325(8) 1 calc R U P A 2
H59D H 0.247807 0.554067 0.742441 0.087 Uiso 0.325(8) 1 calc R U P A 2
C60A C 0.1559(14) 0.5200(10) 0.7484(18) 0.092(4) Uani 0.325(8) 1 d D . P A 2
H60C H 0.117085 0.497717 0.714244 0.110 Uiso 0.325(8) 1 calc R U P A 2
H60D H 0.180595 0.503414 0.799262 0.110 Uiso 0.325(8) 1 calc R U P A 2
C61A C 0.1205(17) 0.5669(11) 0.760(2) 0.116(5) Uani 0.325(8) 1 d D . P A 2
H61C H 0.095163 0.583293 0.709544 0.139 Uiso 0.325(8) 1 calc R U P A 2
H61D H 0.159267 0.589365 0.794169 0.139 Uiso 0.325(8) 1 calc R U P A 2
C62A C 0.0650(18) 0.5577(11) 0.798(2) 0.147(6) Uani 0.325(8) 1 d D . P A 2
H62C H 0.024181 0.537405 0.761916 0.176 Uiso 0.325(8) 1 calc R U P A 2
H62D H 0.089379 0.538852 0.846463 0.176 Uiso 0.325(8) 1 calc R U P A 2
C63A C 0.034(2) 0.6055(13) 0.816(3) 0.195(8) Uani 0.325(8) 1 d D . P A 2
H63C H 0.014189 0.626129 0.768472 0.234 Uiso 0.325(8) 1 calc R U P A 2
H63D H 0.073551 0.624065 0.856344 0.234 Uiso 0.325(8) 1 calc R U P A 2
C64A C -0.0280(19) 0.5957(15) 0.844(3) 0.214(8) Uani 0.325(8) 1 d D . P A 2
H64C H -0.074320 0.589691 0.798902 0.257 Uiso 0.325(8) 1 calc R U P A 2
H64D H -0.016044 0.565497 0.876678 0.257 Uiso 0.325(8) 1 calc R U P A 2
C65A C -0.040(2) 0.638(2) 0.893(3) 0.277(12) Uani 0.325(8) 1 d D . P A 2
H65C H -0.042128 0.669622 0.864717 0.332 Uiso 0.325(8) 1 calc R U P A 2
H65D H 0.002886 0.640096 0.943249 0.332 Uiso 0.325(8) 1 calc R U P A 2
C66A C -0.1104(18) 0.632(3) 0.907(2) 0.258(12) Uani 0.325(8) 1 d D . P A 2
H66D H -0.116132 0.659231 0.937178 0.387 Uiso 0.325(8) 1 calc R U P A 2
H66E H -0.152610 0.630343 0.856403 0.387 Uiso 0.325(8) 1 calc R U P A 2
H66F H -0.107629 0.600837 0.934881 0.387 Uiso 0.325(8) 1 calc R U P A 2
C67 C 0.4009(4) 0.1639(2) 0.3375(4) 0.0549(15) Uani 1 1 d . . . . .
H67A H 0.421149 0.135399 0.372356 0.066 Uiso 1 1 calc R U . . .
H67B H 0.418660 0.161908 0.295037 0.066 Uiso 1 1 calc R U . . .
C68 C 0.3185(4) 0.1607(3) 0.3031(4) 0.0711(18) Uani 1 1 d . . . . .
H68A H 0.298424 0.190933 0.272744 0.085 Uiso 1 1 calc R U . . .
H68B H 0.303402 0.132577 0.266594 0.085 Uiso 1 1 calc R U . . .
C69 C 0.2863(5) 0.1547(4) 0.3607(5) 0.082(2) Uani 1 1 d . . . . .
H69A H 0.300546 0.182855 0.397182 0.098 Uiso 1 1 calc R U . . .
H69B H 0.305607 0.124348 0.391075 0.098 Uiso 1 1 calc R U . . .
C70 C 0.1999(4) 0.1516(4) 0.3200(5) 0.097(3) Uani 1 1 d D . . . .
H70A H 0.179930 0.185364 0.308185 0.116 Uiso 0.229(8) 1 d R U P B 1
H70B H 0.185770 0.133854 0.269995 0.116 Uiso 0.229(8) 1 d R U P B 1
H70C H 0.181860 0.180064 0.284475 0.116 Uiso 0.771(8) 1 d R U P B 2
H70D H 0.186160 0.121454 0.287865 0.116 Uiso 0.771(8) 1 d R U P B 2
C71 C 0.1664(13) 0.127(2) 0.3721(16) 0.110(5) Uani 0.229(8) 1 d D . P B 1
H71A H 0.192854 0.095362 0.392235 0.132 Uiso 0.229(8) 1 calc R U P B 1
H71B H 0.173660 0.148013 0.417234 0.132 Uiso 0.229(8) 1 calc R U P B 1
C72 C 0.0841(14) 0.115(2) 0.3293(16) 0.114(5) Uani 0.229(8) 1 d D . P B 1
H72A H 0.077797 0.087235 0.293931 0.137 Uiso 0.229(8) 1 calc R U P B 1
H72B H 0.059613 0.144259 0.297195 0.137 Uiso 0.229(8) 1 calc R U P B 1
C73 C 0.0465(15) 0.104(3) 0.3853(17) 0.148(7) Uani 0.229(8) 1 d D . P B 1
H73A H 0.069075 0.073723 0.415376 0.178 Uiso 0.229(8) 1 calc R U P B 1
H73B H 0.055023 0.131079 0.422543 0.178 Uiso 0.229(8) 1 calc R U P B 1
C74 C -0.0365(13) 0.095(2) 0.342(2) 0.176(7) Uani 0.229(8) 1 d D . P B 1
H74A H -0.045720 0.077087 0.293402 0.211 Uiso 0.229(8) 1 calc R U P B 1
H74B H -0.061195 0.127675 0.327743 0.211 Uiso 0.229(8) 1 calc R U P B 1
C75 C -0.070(2) 0.0667(16) 0.391(3) 0.183(6) Uani 0.229(8) 1 d D . P B 1
H75A H -0.098410 0.038360 0.360372 0.219 Uiso 0.229(8) 1 calc R U P B 1
H75B H -0.030642 0.053945 0.438401 0.219 Uiso 0.229(8) 1 calc R U P B 1
C76 C -0.121(3) 0.0999(16) 0.414(3) 0.165(6) Uani 0.229(8) 1 d D . P B 1
H76A H -0.155286 0.117464 0.366913 0.198 Uiso 0.229(8) 1 calc R U P B 1
H76B H -0.091749 0.124722 0.451696 0.198 Uiso 0.229(8) 1 calc R U P B 1
C77 C -0.167(2) 0.0701(18) 0.449(3) 0.143(5) Uani 0.229(8) 1 d D . P B 1
H77A H -0.212296 0.058491 0.407183 0.172 Uiso 0.229(8) 1 calc R U P B 1
H77B H -0.138053 0.040785 0.476055 0.172 Uiso 0.229(8) 1 calc R U P B 1
C78 C -0.186(3) 0.100(2) 0.507(3) 0.147(6) Uani 0.229(8) 1 d D . P B 1
H78A H -0.214399 0.080101 0.528707 0.220 Uiso 0.229(8) 1 calc R U P B 1
H78B H -0.140694 0.111324 0.549899 0.220 Uiso 0.229(8) 1 calc R U P B 1
H78C H -0.214919 0.129026 0.481043 0.220 Uiso 0.229(8) 1 calc R U P B 1
C71A C 0.1607(5) 0.1513(7) 0.3760(6) 0.110(5) Uani 0.771(8) 1 d D . P B 2
H71C H 0.174203 0.180921 0.409376 0.132 Uiso 0.771(8) 1 calc R U P B 2
H71D H 0.175326 0.121903 0.409826 0.132 Uiso 0.771(8) 1 calc R U P B 2
C72A C 0.0775(5) 0.1506(7) 0.3271(6) 0.114(5) Uani 0.771(8) 1 d D . P B 2
H72C H 0.063785 0.178809 0.290762 0.137 Uiso 0.771(8) 1 calc R U P B 2
H72D H 0.063987 0.119986 0.296041 0.137 Uiso 0.771(8) 1 calc R U P B 2
C73A C 0.0357(5) 0.1535(9) 0.3808(7) 0.148(7) Uani 0.771(8) 1 d D . P B 2
H73C H 0.051100 0.125762 0.418080 0.178 Uiso 0.771(8) 1 calc R U P B 2
H73D H 0.049245 0.184378 0.411205 0.178 Uiso 0.771(8) 1 calc R U P B 2
C74A C -0.0480(5) 0.1519(11) 0.3364(8) 0.176(7) Uani 0.771(8) 1 d D . P B 2
H74C H -0.062953 0.119239 0.311750 0.211 Uiso 0.771(8) 1 calc R U P B 2
H74D H -0.063541 0.177083 0.294887 0.211 Uiso 0.771(8) 1 calc R U P B 2
C75A C -0.0850(6) 0.1615(11) 0.3935(8) 0.183(6) Uani 0.771(8) 1 d D . P B 2
H75C H -0.072219 0.134685 0.432254 0.219 Uiso 0.771(8) 1 calc R U P B 2
H75D H -0.065813 0.192632 0.421681 0.219 Uiso 0.771(8) 1 calc R U P B 2
C76A C -0.1688(6) 0.1650(9) 0.3520(8) 0.165(6) Uani 0.771(8) 1 d D . P B 2
H76C H -0.187584 0.134409 0.322121 0.198 Uiso 0.771(8) 1 calc R U P B 2
H76D H -0.181390 0.192600 0.314415 0.198 Uiso 0.771(8) 1 calc R U P B 2
C77A C -0.2074(8) 0.1729(7) 0.4080(9) 0.143(5) Uani 0.771(8) 1 d D . P B 2
H77C H -0.189311 0.203986 0.436808 0.172 Uiso 0.771(8) 1 calc R U P B 2
H77D H -0.260633 0.176739 0.377046 0.172 Uiso 0.771(8) 1 calc R U P B 2
C78A C -0.1959(10) 0.1316(7) 0.4667(9) 0.147(6) Uani 0.771(8) 1 d D . P B 2
H78D H -0.222109 0.139420 0.500051 0.220 Uiso 0.771(8) 1 calc R U P B 2
H78E H -0.214915 0.100777 0.438995 0.220 Uiso 0.771(8) 1 calc R U P B 2
H78F H -0.143467 0.128072 0.498861 0.220 Uiso 0.771(8) 1 calc R U P B 2
C79 C 0.6047(4) 0.1684(2) 0.8469(4) 0.0556(15) Uani 1 1 d . . . . .
H79A H 0.565269 0.143512 0.827243 0.067 Uiso 1 1 calc R U . . .
H79B H 0.616209 0.173583 0.902888 0.067 Uiso 1 1 calc R U . . .
C80 C 0.6732(4) 0.1491(3) 0.8373(4) 0.0674(17) Uani 1 1 d . . . . .
H80A H 0.689485 0.118650 0.868344 0.081 Uiso 1 1 calc R U . . .
H80B H 0.659494 0.140232 0.781995 0.081 Uiso 1 1 calc R U . . .
C81 C 0.7364(4) 0.1840(3) 0.8610(5) 0.078(2) Uani 1 1 d D . . . .
H81A H 0.751719 0.191503 0.917028 0.094 Uiso 0.625(10) 1 calc R U P C 1
H81B H 0.719351 0.215107 0.832016 0.094 Uiso 0.625(10) 1 calc R U P C 1
H81C H 0.747696 0.197245 0.913799 0.094 Uiso 0.375(10) 1 calc R U P C 2
H81D H 0.726142 0.211698 0.823889 0.094 Uiso 0.375(10) 1 calc R U P C 2
C82 C 0.8041(7) 0.1660(5) 0.8478(13) 0.085(4) Uani 0.625(10) 1 d D . P C 1
H82A H 0.824830 0.137557 0.882493 0.102 Uiso 0.625(10) 1 calc R U P C 1
H82B H 0.787078 0.153849 0.793607 0.102 Uiso 0.625(10) 1 calc R U P C 1
C83 C 0.8665(8) 0.2029(6) 0.8607(17) 0.105(5) Uani 0.625(10) 1 d D . P C 1
H83A H 0.883725 0.216392 0.914119 0.126 Uiso 0.625(10) 1 calc R U P C 1
H83B H 0.848280 0.230479 0.823549 0.126 Uiso 0.625(10) 1 calc R U P C 1
C84 C 0.9307(8) 0.1773(7) 0.8491(14) 0.134(6) Uani 0.625(10) 1 d D . P C 1
H84A H 0.950831 0.151577 0.889426 0.161 Uiso 0.625(10) 1 calc R U P C 1
H84B H 0.911374 0.160680 0.797826 0.161 Uiso 0.625(10) 1 calc R U P C 1
C85 C 0.9937(8) 0.2116(7) 0.8529(16) 0.142(7) Uani 0.625(10) 1 d D . P C 1
H85A H 1.018679 0.224807 0.906267 0.171 Uiso 0.625(10) 1 calc R U P C 1
H85B H 0.973947 0.239617 0.816835 0.171 Uiso 0.625(10) 1 calc R U P C 1
C86 C 1.0486(9) 0.1824(9) 0.830(2) 0.212(10) Uani 0.625(10) 1 d D . P C 1
H86A H 1.060442 0.151230 0.859720 0.254 Uiso 0.625(10) 1 calc R U P C 1
H86B H 1.025006 0.173984 0.774051 0.254 Uiso 0.625(10) 1 calc R U P C 1
C87 C 1.1202(7) 0.2102(7) 0.8450(16) 0.155(6) Uani 0.625(10) 1 d D . P C 1
H87A H 1.133205 0.231215 0.891731 0.186 Uiso 0.625(10) 1 calc R U P C 1
H87B H 1.114307 0.231513 0.799970 0.186 Uiso 0.625(10) 1 calc R U P C 1
C88 C 1.1810(6) 0.1720(6) 0.8572(12) 0.122(5) Uani 0.625(10) 1 d D . P C 1
H88A H 1.190066 0.153941 0.906052 0.146 Uiso 0.625(10) 1 calc R U P C 1
H88B H 1.163107 0.147972 0.814008 0.146 Uiso 0.625(10) 1 calc R U P C 1
C89 C 1.2541(7) 0.1933(7) 0.8614(11) 0.117(5) Uani 0.625(10) 1 d D . P C 1
H89A H 1.294236 0.169793 0.888298 0.140 Uiso 0.625(10) 1 calc R U P C 1
H89B H 1.264817 0.224301 0.891475 0.140 Uiso 0.625(10) 1 calc R U P C 1
C90 C 1.2497(17) 0.2031(12) 0.7787(14) 0.219(10) Uani 0.625(10) 1 d D . P C 1
H90A H 1.281270 0.179769 0.766549 0.329 Uiso 0.625(10) 1 calc R U P C 1
H90B H 1.266159 0.236721 0.775631 0.329 Uiso 0.625(10) 1 calc R U P C 1
H90C H 1.198937 0.199148 0.741176 0.329 Uiso 0.625(10) 1 calc R U P C 1
C82A C 0.7998(13) 0.1522(7) 0.860(2) 0.085(4) Uani 0.375(10) 1 d D . P C 2
H82C H 0.782494 0.131955 0.811787 0.102 Uiso 0.375(10) 1 calc R U P C 2
H82D H 0.816883 0.129858 0.905015 0.102 Uiso 0.375(10) 1 calc R U P C 2
C83A C 0.8637(14) 0.1851(10) 0.862(3) 0.105(5) Uani 0.375(10) 1 d D . P C 2
H83C H 0.893070 0.196003 0.915725 0.126 Uiso 0.375(10) 1 calc R U P C 2
H83D H 0.844781 0.214537 0.828815 0.126 Uiso 0.375(10) 1 calc R U P C 2
C84A C 0.9112(12) 0.1540(13) 0.831(2) 0.134(6) Uani 0.375(10) 1 d D . P C 2
H84C H 0.921675 0.121772 0.857612 0.161 Uiso 0.375(10) 1 calc R U P C 2
H84D H 0.883810 0.147918 0.774455 0.161 Uiso 0.375(10) 1 calc R U P C 2
C85A C 0.9837(13) 0.1802(11) 0.844(3) 0.142(7) Uani 0.375(10) 1 d D . P C 2
H85C H 1.004145 0.195351 0.896376 0.171 Uiso 0.375(10) 1 calc R U P C 2
H85D H 0.975349 0.206430 0.804797 0.171 Uiso 0.375(10) 1 calc R U P C 2
C86A C 1.0377(16) 0.1417(11) 0.837(3) 0.212(10) Uani 0.375(10) 1 d D . P C 2
H86C H 1.047693 0.115998 0.877154 0.254 Uiso 0.375(10) 1 calc R U P C 2
H86D H 1.016991 0.125797 0.784994 0.254 Uiso 0.375(10) 1 calc R U P C 2
C87A C 1.1086(12) 0.1693(13) 0.848(2) 0.155(6) Uani 0.375(10) 1 d D . P C 2
H87C H 1.141930 0.168907 0.903443 0.186 Uiso 0.375(10) 1 calc R U P C 2
H87D H 1.096729 0.203958 0.831677 0.186 Uiso 0.375(10) 1 calc R U P C 2
C88A C 1.1476(12) 0.1459(9) 0.7995(17) 0.122(5) Uani 0.375(10) 1 d D . P C 2
H88C H 1.112980 0.142669 0.744515 0.146 Uiso 0.375(10) 1 calc R U P C 2
H88D H 1.165702 0.112721 0.819841 0.146 Uiso 0.375(10) 1 calc R U P C 2
C89A C 1.2123(12) 0.1792(10) 0.8055(19) 0.117(5) Uani 0.375(10) 1 d D . P C 2
H89C H 1.239245 0.189621 0.860219 0.140 Uiso 0.375(10) 1 calc R U P C 2
H89D H 1.246594 0.160854 0.788846 0.140 Uiso 0.375(10) 1 calc R U P C 2
C90A C 1.183(3) 0.2248(13) 0.754(3) 0.219(10) Uani 0.375(10) 1 d D . P C 2
H90D H 1.132559 0.219103 0.717366 0.329 Uiso 0.375(10) 1 calc R U P C 2
H90E H 1.213809 0.230817 0.723971 0.329 Uiso 0.375(10) 1 calc R U P C 2
H90F H 1.185524 0.253427 0.786067 0.329 Uiso 0.375(10) 1 calc R U P C 2
C92 C 0.6749(6) 0.4898(4) 1.0238(6) 0.107(3) Uani 1 1 d . . . . .
H92A H 0.632145 0.492253 0.974336 0.160 Uiso 1 1 calc R U . . .
H92B H 0.719745 0.489049 1.013858 0.160 Uiso 1 1 calc R U . . .
H92C H 0.676141 0.518252 1.056415 0.160 Uiso 1 1 calc R U . . .
N16 N 0.3236(4) 0.4508(3) 0.4122(4) 0.0801(18) Uani 1 1 d . . . . .
C93 C 0.2984(4) 0.4479(3) 0.3473(4) 0.0630(17) Uani 1 1 d . . . . .
C94 C 0.2640(5) 0.4437(4) 0.2631(5) 0.089(3) Uani 1 1 d . . . . .
H94A H 0.243830 0.475717 0.240596 0.134 Uiso 1 1 calc R U . . .
H94B H 0.224302 0.419475 0.248602 0.134 Uiso 1 1 calc R U . . .
H94C H 0.300511 0.433246 0.243196 0.134 Uiso 1 1 calc R U . . .
C100 C 0.6699(6) 0.4454(4) 1.0633(5) 0.093(3) Uani 1 1 d . . . . .
N15 N 0.6657(5) 0.4100(3) 1.0926(5) 0.109(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.087(5) . ?
Co1 N2 2.094(5) . ?
Co1 N4 2.106(4) . ?
Co1 N6 2.113(5) . ?
Co1 N1 2.119(5) . ?
Co1 N3 2.138(5) . ?
Co2 N7 1.950(7) . ?
Co2 N10 1.954(6) . ?
Co2 N8 1.977(7) . ?
Co2 N9 1.977(6) . ?
O1 C39 1.204(11) . ?
O2 C40 1.227(10) . ?
O3 C41 1.204(8) . ?
O4 C42 1.199(8) . ?
N1 C7 1.335(7) . ?
N1 C6 1.379(7) . ?
N2 C12 1.337(7) . ?
N2 C8 1.347(7) . ?
N3 C13 1.338(7) . ?
N3 C19 1.372(8) . ?
N6 C26 1.336(7) . ?
N6 C20 1.377(7) . ?
N4 C32 1.327(7) . ?
N4 C33 1.384(7) . ?
N7 C39 1.132(10) . ?
N8 C40 1.129(10) . ?
N9 C41 1.161(8) . ?
N10 C42 1.164(8) . ?
N11 C7 1.370(7) . ?
N11 C1 1.375(7) . ?
N11 C55 1.482(7) . ?
N12 C13 1.360(8) . ?
N12 C14 1.388(9) . ?
N12 C43 1.540(9) . ?
N13 C26 1.355(7) . ?
N13 C25 1.393(7) . ?
N13 C79 1.479(7) . ?
N14 C32 1.360(7) . ?
N14 C38 1.397(7) . ?
N14 C67 1.473(7) . ?
N5 C27 1.343(7) . ?
N5 C31 1.348(7) . ?
C1 C6 1.398(8) . ?
C1 C2 1.399(9) . ?
C2 C3 1.400(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.479(8) . ?
C8 C9 1.387(8) . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.492(8) . ?
C14 C15 1.385(10) . ?
C14 C19 1.414(10) . ?
C15 C16 1.381(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(9) . ?
C18 H18 0.9500 . ?
C20 C25 1.390(8) . ?
C20 C21 1.397(8) . ?
C21 C22 1.375(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(8) . ?
C24 H24 0.9500 . ?
C26 C27 1.480(8) . ?
C27 C28 1.394(8) . ?
C28 C29 1.380(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.474(8) . ?
C33 C34 1.392(8) . ?
C33 C38 1.398(8) . ?
C34 C35 1.383(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(8) . ?
C37 H37 0.9500 . ?
C43 C44 1.459(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.544(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.546(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.568(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.533(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.540(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.481(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.520(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.489(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.567(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.518(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.542(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58A 1.539(5) . ?
C57 C58 1.540(5) . ?
C57 H57A 0.9905 . ?
C57 H57B 0.9902 . ?
C57 H57C 0.9908 . ?
C57 H57D 0.9905 . ?
C58 C59 1.538(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.539(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.516(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.542(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.538(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.543(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.540(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.542(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C58A C59A 1.539(5) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A C60A 1.539(5) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C60A C61A 1.515(17) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A C62A 1.540(5) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C62A C63A 1.539(5) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.540(5) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.539(5) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A C66A 1.541(5) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C68 1.504(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.464(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.580(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71A 1.532(5) . ?
C70 C71 1.540(5) . ?
C70 H70A 0.9891 . ?
C70 H70B 0.9905 . ?
C70 H70C 0.9898 . ?
C70 H70D 0.9905 . ?
C71 C72 1.539(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.540(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.539(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.540(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.539(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.543(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.530(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C71A C72A 1.540(5) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.538(5) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74A 1.537(5) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A C75A 1.540(5) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C75A C76A 1.536(5) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A C77A 1.539(12) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A C78A 1.525(13) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79 C80 1.533(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.495(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82A 1.536(5) . ?
C81 C82 1.539(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C82 C83 1.538(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.542(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.540(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.541(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.536(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.540(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.534(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.539(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C82A C83A 1.540(5) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.541(5) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A C85A 1.537(5) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A C86A 1.543(5) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A C87A 1.535(5) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C87A C88A 1.539(5) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.540(5) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.540(5) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C92 C100 1.439(14) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N16 C93 1.117(9) . ?
C93 C94 1.454(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C100 N15 1.128(12) . ?

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
_geom_angle_publ_flag
N5 Co1 N2 176.35(19) . . ?
N5 Co1 N4 75.94(17) . . ?
N2 Co1 N4 104.98(17) . . ?
N5 Co1 N6 76.40(17) . . ?
N2 Co1 N6 102.99(18) . . ?
N4 Co1 N6 151.73(18) . . ?
N5 Co1 N1 107.57(18) . . ?
N2 Co1 N1 76.03(18) . . ?
N4 Co1 N1 90.09(18) . . ?
N6 Co1 N1 92.75(19) . . ?
N5 Co1 N3 100.15(19) . . ?
N2 Co1 N3 76.26(18) . . ?
N4 Co1 N3 96.35(18) . . ?
N6 Co1 N3 94.11(19) . . ?
N1 Co1 N3 152.28(18) . . ?
N7 Co2 N10 107.7(3) . . ?
N7 Co2 N8 110.3(3) . . ?
N10 Co2 N8 111.2(3) . . ?
N7 Co2 N9 111.4(2) . . ?
N10 Co2 N9 109.4(2) . . ?
N8 Co2 N9 106.9(3) . . ?
C7 N1 C6 105.4(5) . . ?
C7 N1 Co1 114.8(4) . . ?
C6 N1 Co1 138.5(4) . . ?
C12 N2 C8 120.8(5) . . ?
C12 N2 Co1 119.5(4) . . ?
C8 N2 Co1 119.4(4) . . ?
C13 N3 C19 105.7(5) . . ?
C13 N3 Co1 114.3(4) . . ?
C19 N3 Co1 140.1(4) . . ?
C26 N6 C20 106.1(4) . . ?
C26 N6 Co1 113.9(4) . . ?
C20 N6 Co1 138.6(4) . . ?
C32 N4 C33 106.6(4) . . ?
C32 N4 Co1 115.3(4) . . ?
C33 N4 Co1 137.7(4) . . ?
C39 N7 Co2 167.0(7) . . ?
C40 N8 Co2 167.2(6) . . ?
C41 N9 Co2 164.5(5) . . ?
C42 N10 Co2 166.4(7) . . ?
C7 N11 C1 106.9(5) . . ?
C7 N11 C55 129.6(5) . . ?
C1 N11 C55 123.2(5) . . ?
C13 N12 C14 106.3(5) . . ?
C13 N12 C43 130.8(6) . . ?
C14 N12 C43 122.4(6) . . ?
C26 N13 C25 106.5(4) . . ?
C26 N13 C79 128.9(5) . . ?
C25 N13 C79 124.4(5) . . ?
C32 N14 C38 106.1(4) . . ?
C32 N14 C67 132.9(5) . . ?
C38 N14 C67 120.9(5) . . ?
C27 N5 C31 121.0(5) . . ?
C27 N5 Co1 119.3(4) . . ?
C31 N5 Co1 119.8(4) . . ?
N11 C1 C6 106.0(5) . . ?
N11 C1 C2 132.0(5) . . ?
C6 C1 C2 122.0(5) . . ?
C1 C2 C3 116.7(6) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 122.5(6) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.1(6) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 109.7(5) . . ?
N1 C6 C5 129.5(5) . . ?
C1 C6 C5 120.8(5) . . ?
N1 C7 N11 112.0(5) . . ?
N1 C7 C8 117.8(5) . . ?
N11 C7 C8 130.3(5) . . ?
N2 C8 C9 120.8(5) . . ?
N2 C8 C7 111.0(5) . . ?
C9 C8 C7 128.2(5) . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
N2 C12 C11 121.1(5) . . ?
N2 C12 C13 111.4(5) . . ?
C11 C12 C13 127.5(6) . . ?
N3 C13 N12 112.8(5) . . ?
N3 C13 C12 118.1(5) . . ?
N12 C13 C12 128.9(5) . . ?
C15 C14 N12 131.7(7) . . ?
C15 C14 C19 122.4(7) . . ?
N12 C14 C19 105.9(6) . . ?
C16 C15 C14 116.4(8) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 122.4(7) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 121.8(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 116.8(7) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
N3 C19 C18 130.6(6) . . ?
N3 C19 C14 109.3(5) . . ?
C18 C19 C14 120.1(6) . . ?
N6 C20 C25 109.1(5) . . ?
N6 C20 C21 130.1(5) . . ?
C25 C20 C21 120.8(5) . . ?
C22 C21 C20 117.5(5) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C21 C22 C23 121.3(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 122.3(6) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 116.3(6) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
C20 C25 N13 106.3(5) . . ?
C20 C25 C24 121.7(5) . . ?
N13 C25 C24 131.9(5) . . ?
N6 C26 N13 112.1(5) . . ?
N6 C26 C27 118.4(5) . . ?
N13 C26 C27 129.5(5) . . ?
N5 C27 C28 120.8(5) . . ?
N5 C27 C26 110.8(5) . . ?
C28 C27 C26 128.4(5) . . ?
C29 C28 C27 118.5(6) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 118.2(6) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N5 C31 C30 121.0(5) . . ?
N5 C31 C32 110.4(5) . . ?
C30 C31 C32 128.7(5) . . ?
N4 C32 N14 112.4(5) . . ?
N4 C32 C31 118.5(5) . . ?
N14 C32 C31 129.1(5) . . ?
N4 C33 C34 131.3(5) . . ?
N4 C33 C38 108.3(5) . . ?
C34 C33 C38 120.4(5) . . ?
C35 C34 C33 117.3(6) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 121.8(6) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 121.9(6) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 115.8(6) . . ?
C36 C37 H37 122.1 . . ?
C38 C37 H37 122.1 . . ?
N14 C38 C37 130.5(5) . . ?
N14 C38 C33 106.7(5) . . ?
C37 C38 C33 122.8(5) . . ?
N7 C39 O1 174.9(11) . . ?
N8 C40 O2 179.0(8) . . ?
N9 C41 O3 179.7(9) . . ?
N10 C42 O4 177.5(9) . . ?
C44 C43 N12 111.6(6) . . ?
C44 C43 H43A 109.3 . . ?
N12 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
N12 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 110.1(7) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 113.6(7) . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 114.2(7) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 110.8(7) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 115.0(8) . . ?
C47 C48 H48A 108.5 . . ?
C49 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C49 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 113.6(8) . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 118.6(9) . . ?
C51 C50 H50A 107.7 . . ?
C49 C50 H50A 107.7 . . ?
C51 C50 H50B 107.7 . . ?
C49 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
C50 C51 C52 113.1(8) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 113.7(9) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 C54 111.5(9) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N11 C55 C56 113.3(5) . . ?
N11 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
N11 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57 111.5(5) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C58A C57 C56 114.5(8) . . ?
C58 C57 C56 110.4(6) . . ?
C58 C57 H57A 109.6 . . ?
C56 C57 H57A 109.6 . . ?
C58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C58A C57 H57C 110.1 . . ?
C56 C57 H57C 108.6 . . ?
C58A C57 H57D 107.1 . . ?
C56 C57 H57D 108.7 . . ?
H57C C57 H57D 107.6 . . ?
C59 C58 C57 114.4(7) . . ?
C59 C58 H58A 108.7 . . ?
C57 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 112.1(7) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 C59 117.4(10) . . ?
C61 C60 H60A 107.9 . . ?
C59 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
C59 C60 H60B 107.9 . . ?
H60A C60 H60B 107.2 . . ?
C60 C61 C62 113.2(10) . . ?
C60 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 115.9(9) . . ?
C63 C62 H62A 108.3 . . ?
C61 C62 H62A 108.3 . . ?
C63 C62 H62B 108.3 . . ?
C61 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 111.9(9) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C65 C64 C63 113.4(11) . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 111.8(11) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C59A C58A C57 109.4(9) . . ?
C59A C58A H58C 109.8 . . ?
C57 C58A H58C 109.8 . . ?
C59A C58A H58D 109.8 . . ?
C57 C58A H58D 109.8 . . ?
H58C C58A H58D 108.2 . . ?
C58A C59A C60A 110.9(10) . . ?
C58A C59A H59C 109.5 . . ?
C60A C59A H59C 109.5 . . ?
C58A C59A H59D 109.5 . . ?
C60A C59A H59D 109.5 . . ?
H59C C59A H59D 108.1 . . ?
C61A C60A C59A 113.3(13) . . ?
C61A C60A H60C 108.9 . . ?
C59A C60A H60C 108.9 . . ?
C61A C60A H60D 108.9 . . ?
C59A C60A H60D 108.9 . . ?
H60C C60A H60D 107.7 . . ?
C60A C61A C62A 112.7(14) . . ?
C60A C61A H61C 109.0 . . ?
C62A C61A H61C 109.0 . . ?
C60A C61A H61D 109.0 . . ?
C62A C61A H61D 109.0 . . ?
H61C C61A H61D 107.8 . . ?
C63A C62A C61A 112.8(11) . . ?
C63A C62A H62C 109.0 . . ?
C61A C62A H62C 109.0 . . ?
C63A C62A H62D 109.0 . . ?
C61A C62A H62D 109.0 . . ?
H62C C62A H62D 107.8 . . ?
C62A C63A C64A 112.1(17) . . ?
C62A C63A H63C 109.2 . . ?
C64A C63A H63C 109.2 . . ?
C62A C63A H63D 109.2 . . ?
C64A C63A H63D 109.2 . . ?
H63C C63A H63D 107.9 . . ?
C65A C64A C63A 113.2(12) . . ?
C65A C64A H64C 108.9 . . ?
C63A C64A H64C 108.9 . . ?
C65A C64A H64D 108.9 . . ?
C63A C64A H64D 108.9 . . ?
H64C C64A H64D 107.7 . . ?
C64A C65A C66A 111.6(12) . . ?
C64A C65A H65C 109.3 . . ?
C66A C65A H65C 109.3 . . ?
C64A C65A H65D 109.3 . . ?
C66A C65A H65D 109.3 . . ?
H65C C65A H65D 108.0 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
N14 C67 C68 112.7(6) . . ?
N14 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
N14 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 114.2(6) . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 C70 111.0(6) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C71A C70 C69 114.8(7) . . ?
C71 C70 C69 112.1(11) . . ?
C71 C70 H70A 108.6 . . ?
C69 C70 H70A 108.7 . . ?
C71 C70 H70B 110.5 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.7 . . ?
C71A C70 H70C 108.5 . . ?
C69 C70 H70C 108.5 . . ?
C71A C70 H70D 108.6 . . ?
C69 C70 H70D 108.8 . . ?
H70C C70 H70D 107.5 . . ?
C72 C71 C70 113.2(12) . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C70 C71 H71B 108.9 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 C73 112.8(11) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C74 C73 C72 112.3(11) . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 C75 113.0(12) . . ?
C73 C74 H74A 109.0 . . ?
C75 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C75 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C74 110.9(12) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C77 111.8(14) . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 112.1(15) . . ?
C78 C77 H77A 109.2 . . ?
C76 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C76 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C70 C71A C72A 108.1(7) . . ?
C70 C71A H71C 110.1 . . ?
C72A C71A H71C 110.1 . . ?
C70 C71A H71D 110.1 . . ?
C72A C71A H71D 110.1 . . ?
H71C C71A H71D 108.4 . . ?
C73A C72A C71A 109.9(7) . . ?
C73A C72A H72C 109.7 . . ?
C71A C72A H72C 109.7 . . ?
C73A C72A H72D 109.7 . . ?
C71A C72A H72D 109.7 . . ?
H72C C72A H72D 108.2 . . ?
C74A C73A C72A 113.1(7) . . ?
C74A C73A H73C 109.0 . . ?
C72A C73A H73C 109.0 . . ?
C74A C73A H73D 109.0 . . ?
C72A C73A H73D 109.0 . . ?
H73C C73A H73D 107.8 . . ?
C73A C74A C75A 109.3(8) . . ?
C73A C74A H74C 109.8 . . ?
C75A C74A H74C 109.8 . . ?
C73A C74A H74D 109.8 . . ?
C75A C74A H74D 109.8 . . ?
H74C C74A H74D 108.3 . . ?
C76A C75A C74A 112.2(8) . . ?
C76A C75A H75C 109.2 . . ?
C74A C75A H75C 109.2 . . ?
C76A C75A H75D 109.2 . . ?
C74A C75A H75D 109.2 . . ?
H75C C75A H75D 107.9 . . ?
C75A C76A C77A 113.3(9) . . ?
C75A C76A H76C 108.9 . . ?
C77A C76A H76C 108.9 . . ?
C75A C76A H76D 108.9 . . ?
C77A C76A H76D 108.9 . . ?
H76C C76A H76D 107.7 . . ?
C78A C77A C76A 114.6(12) . . ?
C78A C77A H77C 108.6 . . ?
C76A C77A H77C 108.6 . . ?
C78A C77A H77D 108.6 . . ?
C76A C77A H77D 108.6 . . ?
H77C C77A H77D 107.6 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
N13 C79 C80 111.9(5) . . ?
N13 C79 H79A 109.2 . . ?
C80 C79 H79A 109.2 . . ?
N13 C79 H79B 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C81 C80 C79 115.2(6) . . ?
C81 C80 H80A 108.5 . . ?
C79 C80 H80A 108.5 . . ?
C81 C80 H80B 108.5 . . ?
C79 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C80 C81 C82A 103.6(11) . . ?
C80 C81 C82 115.7(8) . . ?
C80 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
C80 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
C80 C81 H81C 111.0 . . ?
C82A C81 H81C 111.0 . . ?
C80 C81 H81D 111.0 . . ?
C82A C81 H81D 111.0 . . ?
H81C C81 H81D 109.0 . . ?
C83 C82 C81 117.9(9) . . ?
C83 C82 H82A 107.8 . . ?
C81 C82 H82A 107.8 . . ?
C83 C82 H82B 107.8 . . ?
C81 C82 H82B 107.8 . . ?
H82A C82 H82B 107.2 . . ?
C82 C83 C84 110.1(8) . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.2 . . ?
C85 C84 C83 114.9(9) . . ?
C85 C84 H84A 108.5 . . ?
C83 C84 H84A 108.5 . . ?
C85 C84 H84B 108.5 . . ?
C83 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C84 C85 C86 108.9(9) . . ?
C84 C85 H85A 109.9 . . ?
C86 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
C86 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
C87 C86 C85 113.6(10) . . ?
C87 C86 H86A 108.8 . . ?
C85 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C86 C87 C88 108.0(9) . . ?
C86 C87 H87A 110.1 . . ?
C88 C87 H87A 110.1 . . ?
C86 C87 H87B 110.1 . . ?
C88 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C89 C88 C87 115.0(9) . . ?
C89 C88 H88A 108.5 . . ?
C87 C88 H88A 108.5 . . ?
C89 C88 H88B 108.5 . . ?
C87 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C88 C89 C90 109.8(11) . . ?
C88 C89 H89A 109.7 . . ?
C90 C89 H89A 109.7 . . ?
C88 C89 H89B 109.7 . . ?
C90 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C81 C82A C83A 110.2(10) . . ?
C81 C82A H82C 109.6 . . ?
C83A C82A H82C 109.6 . . ?
C81 C82A H82D 109.6 . . ?
C83A C82A H82D 109.6 . . ?
H82C C82A H82D 108.1 . . ?
C82A C83A C84A 106.9(10) . . ?
C82A C83A H83C 110.3 . . ?
C84A C83A H83C 110.3 . . ?
C82A C83A H83D 110.3 . . ?
C84A C83A H83D 110.3 . . ?
H83C C83A H83D 108.6 . . ?
C85A C84A C83A 110.9(10) . . ?
C85A C84A H84C 109.5 . . ?
C83A C84A H84C 109.5 . . ?
C85A C84A H84D 109.5 . . ?
C83A C84A H84D 109.5 . . ?
H84C C84A H84D 108.0 . . ?
C84A C85A C86A 108.1(10) . . ?
C84A C85A H85C 110.1 . . ?
C86A C85A H85C 110.1 . . ?
C84A C85A H85D 110.1 . . ?
C86A C85A H85D 110.1 . . ?
H85C C85A H85D 108.4 . . ?
C87A C86A C85A 106.7(10) . . ?
C87A C86A H86C 110.4 . . ?
C85A C86A H86C 110.4 . . ?
C87A C86A H86D 110.4 . . ?
C85A C86A H86D 110.4 . . ?
H86C C86A H86D 108.6 . . ?
C86A C87A C88A 111.5(11) . . ?
C86A C87A H87C 109.3 . . ?
C88A C87A H87C 109.3 . . ?
C86A C87A H87D 109.3 . . ?
C88A C87A H87D 109.3 . . ?
H87C C87A H87D 108.0 . . ?
C87A C88A C89A 108.2(11) . . ?
C87A C88A H88C 110.1 . . ?
C89A C88A H88C 110.1 . . ?
C87A C88A H88D 110.1 . . ?
C89A C88A H88D 110.1 . . ?
H88C C88A H88D 108.4 . . ?
C90A C89A C88A 109.7(12) . . ?
C90A C89A H89C 109.7 . . ?
C88A C89A H89C 109.7 . . ?
C90A C89A H89D 109.7 . . ?
C88A C89A H89D 109.7 . . ?
H89C C89A H89D 108.2 . . ?
C89A C90A H90D 109.5 . . ?
C89A C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
C89A C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C100 C92 H92A 109.5 . . ?
C100 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C100 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N16 C93 C94 178.7(9) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N15 C100 C92 178.2(11) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N11 C1 C6 -2.0(6) . . . . ?
C55 N11 C1 C6 -175.7(5) . . . . ?
C7 N11 C1 C2 -179.6(6) . . . . ?
C55 N11 C1 C2 6.7(9) . . . . ?
N11 C1 C2 C3 178.0(6) . . . . ?
C6 C1 C2 C3 0.7(9) . . . . ?
C1 C2 C3 C4 -1.9(10) . . . . ?
C2 C3 C4 C5 2.2(10) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
C7 N1 C6 C1 -1.9(6) . . . . ?
Co1 N1 C6 C1 163.6(4) . . . . ?
C7 N1 C6 C5 178.0(5) . . . . ?
Co1 N1 C6 C5 -16.4(9) . . . . ?
N11 C1 C6 N1 2.5(6) . . . . ?
C2 C1 C6 N1 -179.6(5) . . . . ?
N11 C1 C6 C5 -177.5(5) . . . . ?
C2 C1 C6 C5 0.5(8) . . . . ?
C4 C5 C6 N1 179.8(5) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C6 N1 C7 N11 0.7(6) . . . . ?
Co1 N1 C7 N11 -168.8(3) . . . . ?
C6 N1 C7 C8 -178.9(5) . . . . ?
Co1 N1 C7 C8 11.6(6) . . . . ?
C1 N11 C7 N1 0.8(6) . . . . ?
C55 N11 C7 N1 174.0(5) . . . . ?
C1 N11 C7 C8 -179.6(5) . . . . ?
C55 N11 C7 C8 -6.4(9) . . . . ?
C12 N2 C8 C9 -0.1(8) . . . . ?
Co1 N2 C8 C9 -173.6(4) . . . . ?
C12 N2 C8 C7 178.8(5) . . . . ?
Co1 N2 C8 C7 5.2(6) . . . . ?
N1 C7 C8 N2 -11.0(7) . . . . ?
N11 C7 C8 N2 169.5(5) . . . . ?
N1 C7 C8 C9 167.7(5) . . . . ?
N11 C7 C8 C9 -11.8(10) . . . . ?
N2 C8 C9 C10 -0.6(8) . . . . ?
C7 C8 C9 C10 -179.2(5) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
C8 N2 C12 C11 -0.3(8) . . . . ?
Co1 N2 C12 C11 173.2(4) . . . . ?
C8 N2 C12 C13 179.8(5) . . . . ?
Co1 N2 C12 C13 -6.7(6) . . . . ?
C10 C11 C12 N2 1.3(8) . . . . ?
C10 C11 C12 C13 -178.8(6) . . . . ?
C19 N3 C13 N12 -2.6(7) . . . . ?
Co1 N3 C13 N12 177.3(4) . . . . ?
C19 N3 C13 C12 -178.5(5) . . . . ?
Co1 N3 C13 C12 1.4(7) . . . . ?
C14 N12 C13 N3 3.9(8) . . . . ?
C43 N12 C13 N3 -168.0(7) . . . . ?
C14 N12 C13 C12 179.2(6) . . . . ?
C43 N12 C13 C12 7.3(12) . . . . ?
N2 C12 C13 N3 3.3(7) . . . . ?
C11 C12 C13 N3 -176.6(6) . . . . ?
N2 C12 C13 N12 -171.8(6) . . . . ?
C11 C12 C13 N12 8.3(11) . . . . ?
C13 N12 C14 C15 179.6(9) . . . . ?
C43 N12 C14 C15 -7.7(14) . . . . ?
C13 N12 C14 C19 -3.4(8) . . . . ?
C43 N12 C14 C19 169.3(6) . . . . ?
N12 C14 C15 C16 178.5(9) . . . . ?
C19 C14 C15 C16 1.9(14) . . . . ?
C14 C15 C16 C17 -2.5(15) . . . . ?
C15 C16 C17 C18 -0.1(14) . . . . ?
C16 C17 C18 C19 3.4(11) . . . . ?
C13 N3 C19 C18 178.1(6) . . . . ?
Co1 N3 C19 C18 -1.8(10) . . . . ?
C13 N3 C19 C14 0.3(7) . . . . ?
Co1 N3 C19 C14 -179.5(5) . . . . ?
C17 C18 C19 N3 178.6(6) . . . . ?
C17 C18 C19 C14 -3.9(9) . . . . ?
C15 C14 C19 N3 179.3(8) . . . . ?
N12 C14 C19 N3 2.0(8) . . . . ?
C15 C14 C19 C18 1.3(11) . . . . ?
N12 C14 C19 C18 -176.0(6) . . . . ?
C26 N6 C20 C25 -0.1(7) . . . . ?
Co1 N6 C20 C25 -164.7(5) . . . . ?
C26 N6 C20 C21 179.8(7) . . . . ?
Co1 N6 C20 C21 15.3(11) . . . . ?
N6 C20 C21 C22 178.9(6) . . . . ?
C25 C20 C21 C22 -1.2(9) . . . . ?
C20 C21 C22 C23 1.4(10) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C23 C24 C25 -1.8(11) . . . . ?
N6 C20 C25 N13 0.5(7) . . . . ?
C21 C20 C25 N13 -179.4(6) . . . . ?
N6 C20 C25 C24 179.4(6) . . . . ?
C21 C20 C25 C24 -0.6(10) . . . . ?
C26 N13 C25 C20 -0.7(7) . . . . ?
C79 N13 C25 C20 173.3(6) . . . . ?
C26 N13 C25 C24 -179.4(7) . . . . ?
C79 N13 C25 C24 -5.4(11) . . . . ?
C23 C24 C25 C20 2.0(10) . . . . ?
C23 C24 C25 N13 -179.5(7) . . . . ?
C20 N6 C26 N13 -0.4(7) . . . . ?
Co1 N6 C26 N13 168.5(4) . . . . ?
C20 N6 C26 C27 178.5(6) . . . . ?
Co1 N6 C26 C27 -12.6(7) . . . . ?
C25 N13 C26 N6 0.7(7) . . . . ?
C79 N13 C26 N6 -172.9(6) . . . . ?
C25 N13 C26 C27 -178.0(6) . . . . ?
C79 N13 C26 C27 8.3(11) . . . . ?
C31 N5 C27 C28 0.6(9) . . . . ?
Co1 N5 C27 C28 -179.6(5) . . . . ?
C31 N5 C27 C26 -178.2(5) . . . . ?
Co1 N5 C27 C26 1.6(7) . . . . ?
N6 C26 C27 N5 7.4(8) . . . . ?
N13 C26 C27 N5 -173.8(6) . . . . ?
N6 C26 C27 C28 -171.2(7) . . . . ?
N13 C26 C27 C28 7.5(12) . . . . ?
N5 C27 C28 C29 1.5(10) . . . . ?
C26 C27 C28 C29 -179.9(7) . . . . ?
C27 C28 C29 C30 -2.2(11) . . . . ?
C28 C29 C30 C31 0.8(11) . . . . ?
C27 N5 C31 C30 -2.1(9) . . . . ?
Co1 N5 C31 C30 178.1(5) . . . . ?
C27 N5 C31 C32 178.1(5) . . . . ?
Co1 N5 C31 C32 -1.7(6) . . . . ?
C29 C30 C31 N5 1.4(10) . . . . ?
C29 C30 C31 C32 -178.9(6) . . . . ?
C33 N4 C32 N14 0.5(7) . . . . ?
Co1 N4 C32 N14 174.6(4) . . . . ?
C33 N4 C32 C31 -178.9(5) . . . . ?
Co1 N4 C32 C31 -4.8(7) . . . . ?
C38 N14 C32 N4 -0.1(7) . . . . ?
C67 N14 C32 N4 -176.6(6) . . . . ?
C38 N14 C32 C31 179.2(6) . . . . ?
C67 N14 C32 C31 2.7(11) . . . . ?
N5 C31 C32 N4 4.3(8) . . . . ?
C30 C31 C32 N4 -175.5(6) . . . . ?
N5 C31 C32 N14 -175.0(6) . . . . ?
C30 C31 C32 N14 5.2(11) . . . . ?
C32 N4 C33 C34 177.2(7) . . . . ?
Co1 N4 C33 C34 5.2(11) . . . . ?
C32 N4 C33 C38 -0.7(7) . . . . ?
Co1 N4 C33 C38 -172.7(5) . . . . ?
N4 C33 C34 C35 -179.1(6) . . . . ?
C38 C33 C34 C35 -1.4(10) . . . . ?
C33 C34 C35 C36 1.0(10) . . . . ?
C34 C35 C36 C37 -0.6(12) . . . . ?
C35 C36 C37 C38 0.7(11) . . . . ?
C32 N14 C38 C37 -179.4(7) . . . . ?
C67 N14 C38 C37 -2.4(11) . . . . ?
C32 N14 C38 C33 -0.3(7) . . . . ?
C67 N14 C38 C33 176.7(6) . . . . ?
C36 C37 C38 N14 177.8(7) . . . . ?
C36 C37 C38 C33 -1.2(10) . . . . ?
N4 C33 C38 N14 0.6(7) . . . . ?
C34 C33 C38 N14 -177.5(6) . . . . ?
N4 C33 C38 C37 179.8(6) . . . . ?
C34 C33 C38 C37 1.6(10) . . . . ?
C13 N12 C43 C44 -97.9(9) . . . . ?
C14 N12 C43 C44 91.3(9) . . . . ?
N12 C43 C44 C45 178.7(6) . . . . ?
C43 C44 C45 C46 173.3(7) . . . . ?
C44 C45 C46 C47 178.7(7) . . . . ?
C45 C46 C47 C48 178.9(7) . . . . ?
C46 C47 C48 C49 179.7(7) . . . . ?
C47 C48 C49 C50 -178.4(7) . . . . ?
C48 C49 C50 C51 180.0(8) . . . . ?
C49 C50 C51 C52 -68.7(11) . . . . ?
C50 C51 C52 C53 -171.1(9) . . . . ?
C51 C52 C53 C54 -179.3(10) . . . . ?
C7 N11 C55 C56 -69.3(8) . . . . ?
C1 N11 C55 C56 102.9(6) . . . . ?
N11 C55 C56 C57 -164.2(5) . . . . ?
C55 C56 C57 C58A 73.4(13) . . . . ?
C55 C56 C57 C58 90.4(7) . . . . ?
C56 C57 C58 C59 -169.0(7) . . . . ?
C57 C58 C59 C60 176.9(9) . . . . ?
C58 C59 C60 C61 176.9(12) . . . . ?
C59 C60 C61 C62 179.9(14) . . . . ?
C60 C61 C62 C63 169.7(17) . . . . ?
C61 C62 C63 C64 179.3(19) . . . . ?
C62 C63 C64 C65 174(2) . . . . ?
C63 C64 C65 C66 -178(2) . . . . ?
C56 C57 C58A C59A -168.2(15) . . . . ?
C57 C58A C59A C60A -162(2) . . . . ?
C58A C59A C60A C61A 173(3) . . . . ?
C59A C60A C61A C62A -179(3) . . . . ?
C60A C61A C62A C63A 175(3) . . . . ?
C61A C62A C63A C64A 174(4) . . . . ?
C62A C63A C64A C65A 157(4) . . . . ?
C63A C64A C65A C66A 169(4) . . . . ?
C32 N14 C67 C68 105.0(8) . . . . ?
C38 N14 C67 C68 -71.1(8) . . . . ?
N14 C67 C68 C69 -68.7(8) . . . . ?
C67 C68 C69 C70 -180.0(7) . . . . ?
C68 C69 C70 C71A -173.3(10) . . . . ?
C68 C69 C70 C71 158(3) . . . . ?
C69 C70 C71 C72 -171(3) . . . . ?
C70 C71 C72 C73 -164(5) . . . . ?
C71 C72 C73 C74 177(5) . . . . ?
C72 C73 C74 C75 160(4) . . . . ?
C73 C74 C75 C76 112(5) . . . . ?
C74 C75 C76 C77 170(4) . . . . ?
C75 C76 C77 C78 151(5) . . . . ?
C69 C70 C71A C72A 177.5(12) . . . . ?
C70 C71A C72A C73A -176.5(15) . . . . ?
C71A C72A C73A C74A -178.8(19) . . . . ?
C72A C73A C74A C75A -173(2) . . . . ?
C73A C74A C75A C76A 175(2) . . . . ?
C74A C75A C76A C77A 178(2) . . . . ?
C75A C76A C77A C78A -62(2) . . . . ?
C26 N13 C79 C80 67.6(8) . . . . ?
C25 N13 C79 C80 -105.0(7) . . . . ?
N13 C79 C80 C81 56.0(8) . . . . ?
C79 C80 C81 C82A 170.0(16) . . . . ?
C79 C80 C81 C82 -177.0(10) . . . . ?
C80 C81 C82 C83 171.9(14) . . . . ?
C81 C82 C83 C84 176.8(19) . . . . ?
C82 C83 C84 C85 174.5(19) . . . . ?
C83 C84 C85 C86 -173(2) . . . . ?
C84 C85 C86 C87 -170(2) . . . . ?
C85 C86 C87 C88 154(2) . . . . ?
C86 C87 C88 C89 171.7(19) . . . . ?
C87 C88 C89 C90 -81(2) . . . . ?
C80 C81 C82A C83A 165(2) . . . . ?
C81 C82A C83A C84A -160(3) . . . . ?
C82A C83A C84A C85A -170(3) . . . . ?
C83A C84A C85A C86A 162(4) . . . . ?
C84A C85A C86A C87A 178(3) . . . . ?
C85A C86A C87A C88A -148(4) . . . . ?
C86A C87A C88A C89A 173(3) . . . . ?
C87A C88A C89A C90A -76(4) . . . . ?

_refine_diff_density_max         0.996
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.086



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2352530'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C62 H74 Co N10), 2(C4 Co N4 S4), C2 H3 N'
_chemical_formula_sum            'C134 H150.53 Co4 N29 S8'
_chemical_formula_weight         2659.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.85829(6)
_cell_length_b                   16.47082(7)
_cell_length_c                   31.54082(12)
_cell_angle_alpha                78.9901(4)
_cell_angle_beta                 80.0612(3)
_cell_angle_gamma                69.1223(4)
_cell_volume                     6559.89(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    202451
_cell_measurement_temperature    99.99(14)
_cell_measurement_theta_max      69.53
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   0.402
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    5.565
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2787
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            211628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.993
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_temperature      99.99(14)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23144
_reflns_number_total             24854
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1752
_refine_ls_number_reflns         24854
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.087
_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)+(0.0716P)²+1.4664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C04D-C04T \\sim C04D-C2
 with sigma of 0.04
 C04S-C04T \\sim C1-C2
 with sigma of 0.02
 C04K-C04S \\sim C04K-C1
 with sigma of 0.04
 C04D-C04S \\sim C04D-C1
 with sigma of 0.02
 C04K-C04T \\sim C04K-C2
 with sigma of 0.02
 C04P-C04R \\sim C04P-C3
 with sigma of 0.02
 C04P-C04V \\sim C04P-C04W
 with sigma of 0.04
 C04R-C04V \\sim C3-C04W
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C04S \\sim C04T: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C04S) = Uanis(C1) = Uanis(C2) = Uanis(C04T)
Uanis(C04W) = Uanis(C04V) = Uanis(C3) = Uanis(C04R)
3. Others
 Sof(H04M)=Sof(H04N)=Sof(H04S)=Sof(H04T)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=1-FVAR(1)
 Sof(H04K)=Sof(H04L)=Sof(H04Q)=Sof(H04R)=Sof(C04S)=Sof(H1)=Sof(HX)=Sof(C04T)=
 Sof(H2)=Sof(HY)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C04W)=Sof(H4)=Sof(H27)=Sof(H28)=1-FVAR(2)
 Sof(H04Z)=Sof(HU)=Sof(C04R)=Sof(H04)=Sof(HW)=Sof(C04V)=Sof(H3)=Sof(H25)=
 Sof(H26)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C027(H02A,H02B), C02A(H02J,H02L), C02G(H02P,H02R), C02N(H02C,H02D), C02R(H02W,
 H02Z), C02U(H02E,H02G), C02V(H5,H), C02Z(H02H,H02I), C030(H03P,H03Q),
 C035(H03R,H03S), C03B(H03U,H03W), C03C(H03A,H03B), C03D(H03C,H03D), C03F(H03E,
 H03F), C03G(H03G,H03H), C03H(H03Y,HA), C03I(H03Z,HB), C03K(H03I,H03J),
 C03M(H03,HC), C03Q(H7,HD), C03S(H9,HE), C03U(H03K,H03M), C03Y(H11,HF),
 C03Z(H12,HG), C041(H04A,H04B), C042(H13,HH), C049(H14,HI), C04A(H15,HJ),
 C04C(H04I,H04J), C04D(H04K,H04L), C04D(H04M,H04N), C04E(H16,HK), C04F(H17,HL),
 C04I(H04O,H04P), C04K(H04Q,H04R), C04K(H04S,H04T), C04L(H04U,H04V), C04P(H04Z,
 HU), C04Q(H21,HV), C04R(H04,HW), C04S(H1,HX), C04T(H2,HY), C1(H1A,H1B), C2(H2A,
 H2B), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C01N(H01N), C01R(H01R), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C022(H022),
 C024(H024), C025(H025), C028(H028), C029(H029), C02B(H02M), C02C(H02N),
 C02D(H02O), C02F(H02F), C02H(H02S), C02I(H02T), C02K(H02K), C02M(H02U),
 C02P(H02V), C02Q(H02Q), C02S(H02), C02W(H6), C02X(H02X), C02Y(H02Y),
 C031(H031), C032(H032), C033(H033), C034(H034), C036(H036), C037(H037),
 C038(H038), C03A(H03T), C03L(H03L), C03N(H03N), C03O(H03O), C03R(H8),
 C03T(H10), C03V(H03V), C03X(H03X), C040(H040), C044(H044), C045(H045),
 C047(H047), C048(H048)
4.c Idealised Me refined as rotating group:
 C043(H04C,H04D,H04E), C046(H04F,H04G,H04H), C04H(H18,HM,HN), C04J(H19,HO,HP),
 C04M(H04W,H04X,H04Y), C04N(H20,HQ,HR), C04O(H23,HS,HT), C04U(H22,HZ,H24),
 C04V(H3,H25,H26), C04W(H4,H27,H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co1A Co 0.68167(2) 0.78135(2) 0.32327(2) 0.01604(7) Uani 1 1 d . . . . .
Co1B Co 0.74608(2) 0.29565(2) 0.17729(2) 0.01596(7) Uani 1 1 d . . . . .
Co2A Co 1.13921(2) 0.23286(2) 0.38128(2) 0.02468(8) Uani 1 1 d . . . . .
Co2B Co 0.16828(2) 0.71147(2) 0.14770(2) 0.02331(8) Uani 1 1 d . . . . .
S3 S 0.51670(4) 0.62294(3) 0.08042(2) 0.02830(11) Uani 1 1 d . . . . .
S2 S 0.08367(4) 0.81329(3) 0.28425(2) 0.02994(11) Uani 1 1 d . . . . .
S7 S 1.44685(4) 0.05244(3) 0.44350(2) 0.03019(11) Uani 1 1 d . . . . .
S4 S 0.06168(4) 0.46315(3) 0.16238(2) 0.03152(11) Uani 1 1 d . . . . .
S1 S 0.05751(4) 0.99110(4) 0.06658(2) 0.03430(12) Uani 1 1 d . . . . .
S6 S 0.85436(4) 0.26842(4) 0.49140(2) 0.03590(12) Uani 1 1 d . . . . .
S8 S 1.13875(4) 0.11686(4) 0.25551(2) 0.04008(13) Uani 1 1 d . . . . .
S5 S 1.25448(4) 0.46264(4) 0.30421(2) 0.04254(15) Uani 1 1 d . . . . .
N1A N 0.63976(11) 0.72320(10) 0.27772(5) 0.0188(3) Uani 1 1 d . . . . .
N2A N 0.82192(11) 0.69175(10) 0.30078(5) 0.0182(3) Uani 1 1 d . . . . .
N3A N 0.78949(11) 0.78989(10) 0.36014(5) 0.0187(3) Uani 1 1 d . . . . .
N4A N 0.67612(11) 0.89139(10) 0.27527(5) 0.0187(3) Uani 1 1 d . . . . .
N5A N 0.53543(11) 0.87218(10) 0.33858(5) 0.0188(3) Uani 1 1 d . . . . .
N6A N 0.62040(11) 0.71914(10) 0.38099(5) 0.0192(3) Uani 1 1 d . . . . .
N7A N 1.16427(14) 0.34081(12) 0.35015(6) 0.0301(4) Uani 1 1 d . . . . .
N8A N 1.01394(14) 0.25635(12) 0.42299(6) 0.0310(4) Uani 1 1 d . . . . .
N9A N 1.26083(13) 0.15832(12) 0.41065(5) 0.0293(4) Uani 1 1 d . . . . .
N10A N 1.13436(14) 0.17346(12) 0.33389(6) 0.0323(4) Uani 1 1 d . . . . .
N1B N 0.85335(11) 0.33997(10) 0.13182(5) 0.0177(3) Uani 1 1 d . . . . .
N2B N 0.88927(11) 0.19155(10) 0.18181(5) 0.0182(3) Uani 1 1 d . . . . .
N3B N 0.70999(11) 0.19763(10) 0.22583(5) 0.0191(3) Uani 1 1 d . . . . .
N4B N 0.67937(11) 0.28048(10) 0.12350(5) 0.0190(3) Uani 1 1 d . . . . .
N5B N 0.59771(11) 0.39368(10) 0.17895(5) 0.0188(3) Uani 1 1 d . . . . .
N6B N 0.74371(12) 0.37523(10) 0.22461(5) 0.0200(3) Uani 1 1 d . . . . .
N7B N 0.10286(13) 0.82181(12) 0.11202(6) 0.0294(4) Uani 1 1 d . . . . .
N8B N 0.14891(14) 0.74105(13) 0.20676(6) 0.0325(4) Uani 1 1 d . . . . .
N9B N 0.31457(13) 0.67100(11) 0.12285(6) 0.0275(4) Uani 1 1 d . . . . .
N10B N 0.11845(14) 0.61233(12) 0.15311(6) 0.0301(4) Uani 1 1 d . . . . .
N26 N 0.77192(12) 0.07901(10) 0.27461(5) 0.0193(3) Uani 1 1 d . . . . .
N25 N 1.01636(11) 0.32194(10) 0.10181(5) 0.0199(3) Uani 1 1 d . . . . .
N21 N 0.69384(12) 0.65550(10) 0.21841(5) 0.0198(3) Uani 1 1 d . . . . .
N22 N 0.94310(12) 0.72464(10) 0.38638(5) 0.0204(3) Uani 1 1 d . . . . .
N23 N 0.57361(12) 1.00831(10) 0.23594(5) 0.0210(3) Uani 1 1 d . . . . .
N28 N 0.56048(11) 0.34945(10) 0.07674(5) 0.0207(3) Uani 1 1 d . . . . .
N27 N 0.64836(12) 0.46898(10) 0.27119(5) 0.0223(3) Uani 1 1 d . . . . .
N24 N 0.49764(12) 0.72697(11) 0.43775(5) 0.0232(3) Uani 1 1 d . . . . .
C015 C 0.88397(13) 0.73013(12) 0.35492(6) 0.0185(3) Uani 1 1 d . . . . .
C016 C 0.58091(13) 0.95058(12) 0.27339(6) 0.0189(3) Uani 1 1 d . . . . .
C017 C 0.82622(14) 0.65214(11) 0.26661(6) 0.0183(3) Uani 1 1 d . . . . .
C018 C 0.79260(14) 0.12873(11) 0.23673(6) 0.0181(3) Uani 1 1 d . . . . .
C019 C 0.58812(13) 0.34262(12) 0.11695(6) 0.0198(4) Uani 1 1 d . . . . .
C01A C 0.89217(13) 0.11710(12) 0.20886(6) 0.0185(3) Uani 1 1 d . . . . .
C01B C 0.95050(13) 0.28498(12) 0.12861(6) 0.0186(3) Uani 1 1 d . . . . .
C01C C 0.95651(14) 0.40607(12) 0.08623(6) 0.0198(4) Uani 1 1 d . . . . .
C01D C 0.63054(14) 0.19346(12) 0.25855(6) 0.0202(4) Uani 1 1 d . . . . .
C01E C 0.85453(14) 0.41651(12) 0.10524(5) 0.0187(3) Uani 1 1 d . . . . .
C01F C 0.64934(14) 0.42904(12) 0.23711(6) 0.0203(4) Uani 1 1 d . . . . .
C01G C 0.47471(14) 0.85377(12) 0.37446(6) 0.0196(4) Uani 1 1 d . . . . .
C01H C 0.72144(14) 0.67567(12) 0.25328(6) 0.0189(3) Uani 1 1 d . . . . .
C01I C 0.52864(14) 0.76752(12) 0.39896(6) 0.0206(4) Uani 1 1 d . . . . .
C01J C 0.88095(14) 0.78408(12) 0.41422(6) 0.0208(4) Uani 1 1 d . . . . .
C01K C 0.97271(13) 0.19596(12) 0.15364(6) 0.0190(3) Uani 1 1 d . . . . .
C01L C 0.49994(14) 0.94542(12) 0.31015(6) 0.0194(3) Uani 1 1 d . . . . .
C01M C 0.53254(14) 0.39757(12) 0.15093(6) 0.0199(4) Uani 1 1 d . . . . .
C01N C 0.79867(15) 0.56218(13) 0.06888(6) 0.0231(4) Uani 1 1 d . . . . .
H01N H 0.745348 0.616584 0.062247 0.027(6) Uiso 1 1 calc R . . . .
C01O C 0.66880(14) 0.12029(12) 0.28970(6) 0.0205(4) Uani 1 1 d . . . . .
C01P C 0.90859(13) 0.67883(12) 0.31878(6) 0.0187(3) Uani 1 1 d . . . . .
C01Q C 0.67121(14) 0.98408(12) 0.21194(6) 0.0209(4) Uani 1 1 d . . . . .
C01R C 0.37437(14) 0.91018(13) 0.38377(6) 0.0230(4) Uani 1 1 d . . . . .
H01R H 0.332302 0.897751 0.409590 0.024(5) Uiso 1 1 calc R . . . .
C01S C 0.73375(14) 0.91090(12) 0.23700(6) 0.0197(4) Uani 1 1 d . . . . .
C01T C 0.80846(15) 0.38050(12) 0.25208(6) 0.0213(4) Uani 1 1 d . . . . .
C01U C 0.63968(14) 0.28547(12) 0.05569(6) 0.0207(4) Uani 1 1 d . . . . .
C01V C 0.55378(14) 0.73474(12) 0.25755(6) 0.0195(4) Uani 1 1 d . . . . .
C01W C 0.98231(15) 0.47412(13) 0.05853(6) 0.0231(4) Uani 1 1 d . . . . .
H01W H 1.051713 0.467328 0.046018 0.039(7) Uiso 1 1 calc R . . . .
C01X C 0.58629(14) 0.69287(12) 0.22027(6) 0.0207(4) Uani 1 1 d . . . . .
C01Y C 0.77357(14) 0.49496(12) 0.09653(6) 0.0209(4) Uani 1 1 d . . . . .
H01Y H 0.704141 0.501921 0.109054 0.029(6) Uiso 1 1 calc R . . . .
C01Z C 1.00488(14) 0.62419(13) 0.30237(6) 0.0228(4) Uani 1 1 d . . . . .
H01Z H 1.066062 0.615422 0.314895 0.034(6) Uiso 1 1 calc R . . . .
C020 C 0.65201(14) 0.64310(12) 0.41005(6) 0.0216(4) Uani 1 1 d . . . . .
C021 C 0.56290(14) 0.44069(12) 0.21235(6) 0.0199(4) Uani 1 1 d . . . . .
C022 C 0.90170(15) 0.55179(13) 0.05030(6) 0.0243(4) Uani 1 1 d . . . . .
H022 H 0.916091 0.599592 0.031563 0.027(6) Uiso 1 1 calc R . . . .
C023 C 0.78560(14) 0.82426(12) 0.39729(6) 0.0204(4) Uani 1 1 d . . . . .
C024 C 0.97962(14) 0.04180(12) 0.20757(6) 0.0220(4) Uani 1 1 d . . . . .
H024 H 0.981644 -0.010433 0.226953 0.024(5) Uiso 1 1 calc R . . . .
C025 C 0.52766(15) 0.24945(12) 0.26433(6) 0.0251(4) Uani 1 1 d . . . . .
H025 H 0.500356 0.298162 0.243058 0.028(6) Uiso 1 1 calc R . . . .
C026 C 0.71318(14) 0.24353(12) 0.08523(6) 0.0201(4) Uani 1 1 d . . . . .
C027 C 0.84364(14) 0.00556(12) 0.30077(6) 0.0217(4) Uani 1 1 d . . . . .
H02A H 0.886312 -0.039189 0.281956 0.032(6) Uiso 1 1 calc R . . . .
H02B H 0.802616 -0.022089 0.323977 0.022(5) Uiso 1 1 calc R . . . .
C028 C 0.91936(14) 0.59644(13) 0.24903(6) 0.0232(4) Uani 1 1 d . . . . .
H028 H 0.921881 0.568146 0.225085 0.023(5) Uiso 1 1 calc R . . . .
C029 C 1.06163(14) 0.12312(13) 0.14999(6) 0.0234(4) Uani 1 1 d . . . . .
H029 H 1.119646 0.126104 0.129517 0.023(5) Uiso 1 1 calc R . . . .
C02A C 0.76081(15) 0.61091(13) 0.18224(6) 0.0239(4) Uani 1 1 d . . . . .
H02J H 0.717508 0.595938 0.165132 0.022(5) Uiso 1 1 calc R . . . .
H02L H 0.811957 0.555406 0.194248 0.029(6) Uiso 1 1 calc R . . . .
C02B C 1.00921(15) 0.58303(13) 0.26740(6) 0.0252(4) Uani 1 1 d . . . . .
H02M H 1.074042 0.545296 0.255810 0.029(6) Uiso 1 1 calc R . . . .
C02C C 0.33717(14) 0.98496(13) 0.35450(6) 0.0243(4) Uani 1 1 d . . . . .
H02N H 0.268291 1.023965 0.360012 0.026(6) Uiso 1 1 calc R . . . .
C02D C 0.83843(14) 0.86905(12) 0.22188(6) 0.0223(4) Uani 1 1 d . . . . .
H02O H 0.881770 0.819555 0.238698 0.027(6) Uiso 1 1 calc R . . . .
C02E C 0.09549(14) 0.55000(14) 0.15674(6) 0.0255(4) Uani 1 1 d . . . . .
C02F C 0.80465(14) 0.17595(12) 0.07326(6) 0.0230(4) Uani 1 1 d . . . . .
H02F H 0.855374 0.146492 0.092821 0.033(6) Uiso 1 1 calc R . . . .
C02G C 1.04247(14) 0.65800(13) 0.39710(6) 0.0226(4) Uani 1 1 d . . . . .
H02P H 1.071976 0.678730 0.417668 0.026(6) Uiso 1 1 calc R . . . .
H02R H 1.092038 0.649971 0.370332 0.022(5) Uiso 1 1 calc R . . . .
C02H C 0.51575(16) 0.69124(14) 0.19389(6) 0.0260(4) Uani 1 1 d . . . . .
H02S H 0.538103 0.663457 0.168453 0.030(6) Uiso 1 1 calc R . . . .
C02I C 0.87507(15) 0.90310(14) 0.18167(6) 0.0265(4) Uani 1 1 d . . . . .
H02T H 0.945168 0.876009 0.170348 0.027(6) Uiso 1 1 calc R . . . .
C02J C 0.74964(15) 0.43826(12) 0.28162(6) 0.0234(4) Uani 1 1 d . . . . .
C02K C 0.39060(14) 0.49204(13) 0.19185(6) 0.0257(4) Uani 1 1 d . . . . .
H02K H 0.318769 0.524845 0.196811 0.026(6) Uiso 1 1 calc R . . . .
C02L C 0.57543(15) 0.64689(13) 0.44564(6) 0.0241(4) Uani 1 1 d . . . . .
C02M C 0.70897(15) 1.01935(13) 0.17123(6) 0.0252(4) Uani 1 1 d . . . . .
H02U H 0.666423 1.069521 0.154503 0.027(6) Uiso 1 1 calc R . . . .
C02N C 0.47729(14) 0.41835(12) 0.05443(6) 0.0230(4) Uani 1 1 d . . . . .
H02C H 0.506470 0.436796 0.024755 0.022(5) Uiso 1 1 calc R . . . .
H02D H 0.451613 0.469928 0.070188 0.031(6) Uiso 1 1 calc R . . . .
C02O C 1.33856(15) 0.11377(13) 0.42474(6) 0.0248(4) Uani 1 1 d . . . . .
C02P C 0.70371(15) 0.88723(12) 0.41813(6) 0.0242(4) Uani 1 1 d . . . . .
H02V H 0.638605 0.914640 0.406889 0.027(6) Uiso 1 1 calc R . . . .
C02Q C 0.45860(15) 0.49086(12) 0.21987(6) 0.0246(4) Uani 1 1 d . . . . .
H02Q H 0.434290 0.523613 0.243604 0.035(6) Uiso 1 1 calc R . . . .
C02R C 0.81860(15) 0.66680(13) 0.15228(6) 0.0249(4) Uani 1 1 d . . . . .
H02W H 0.864687 0.632187 0.129666 0.035(6) Uiso 1 1 calc R . . . .
H02Z H 0.863216 0.680168 0.169396 0.031(6) Uiso 1 1 calc R . . . .
C02S C 0.74269(15) 0.57000(13) 0.40785(6) 0.0250(4) Uani 1 1 d . . . . .
H02 H 0.795884 0.567953 0.384210 0.029(6) Uiso 1 1 calc R . . . .
C02T C 0.39887(15) 0.65171(12) 0.10498(6) 0.0235(4) Uani 1 1 d . . . . .
C02U C 0.24070(14) 0.54064(13) 0.04434(6) 0.0234(4) Uani 1 1 d . . . . .
H02E H 0.286441 0.568711 0.052057 0.028(6) Uiso 1 1 calc R . . . .
H02G H 0.201605 0.522182 0.071556 0.022(5) Uiso 1 1 calc R . . . .
C02V C 0.74816(15) 0.75294(13) 0.12999(6) 0.0256(4) Uani 1 1 d . . . . .
H5 H 0.695945 0.741078 0.116542 0.030(6) Uiso 1 1 calc R . . . .
H H 0.710575 0.792356 0.151984 0.027(6) Uiso 1 1 calc R . . . .
C02W C 0.44821(14) 0.77650(13) 0.26989(6) 0.0241(4) Uani 1 1 d . . . . .
H6 H 0.425449 0.805287 0.295003 0.034(6) Uiso 1 1 calc R . . . .
C02X C 0.42702(14) 0.44570(13) 0.15681(6) 0.0240(4) Uani 1 1 d . . . . .
H02X H 0.381325 0.446686 0.137320 0.033(6) Uiso 1 1 calc R . . . .
C02Y C 1.06346(15) 0.04539(13) 0.17721(6) 0.0244(4) Uani 1 1 d . . . . .
H02Y H 1.122984 -0.005737 0.174899 0.035(6) Uiso 1 1 calc R . . . .
C02Z C 0.16408(14) 0.60760(12) 0.01476(6) 0.0228(4) Uani 1 1 d . . . . .
H02H H 0.203130 0.633271 -0.010190 0.029(6) Uiso 1 1 calc R . . . .
H02I H 0.126144 0.577356 0.003190 0.019(5) Uiso 1 1 calc R . . . .
C030 C 1.02951(15) 0.57004(13) 0.41739(6) 0.0248(4) Uani 1 1 d . . . . .
H03P H 0.970867 0.579702 0.440888 0.025(6) Uiso 1 1 calc R . . . .
H03Q H 1.012639 0.543939 0.395054 0.026(6) Uiso 1 1 calc R . . . .
C031 C 0.90038(16) 0.80517(13) 0.45198(6) 0.0259(4) Uani 1 1 d . . . . .
H031 H 0.965642 0.778262 0.463123 0.031(6) Uiso 1 1 calc R . . . .
C032 C 0.39950(14) 1.00360(12) 0.31714(6) 0.0236(4) Uani 1 1 d . . . . .
H032 H 0.374102 1.054787 0.296910 0.028(6) Uiso 1 1 calc R . . . .
C033 C 0.65282(15) 0.26420(13) 0.01399(6) 0.0247(4) Uani 1 1 d . . . . .
H033 H 0.602512 0.293828 -0.005739 0.037(7) Uiso 1 1 calc R . . . .
C034 C 0.91580(15) 0.33908(13) 0.25377(6) 0.0259(4) Uani 1 1 d . . . . .
H034 H 0.957196 0.300178 0.233826 0.030(6) Uiso 1 1 calc R . . . .
C035 C 0.41062(15) 1.03830(14) 0.20367(7) 0.0291(4) Uani 1 1 d . . . . .
H03R H 0.384953 1.002136 0.228725 0.037(6) Uiso 1 1 calc R . . . .
H03S H 0.349582 1.087155 0.193283 0.037(7) Uiso 1 1 calc R . . . .
C036 C 0.81787(15) 0.15417(13) 0.03225(6) 0.0256(4) Uani 1 1 d . . . . .
H036 H 0.878935 0.108679 0.023356 0.036(6) Uiso 1 1 calc R . . . .
C037 C 0.81147(15) 0.97708(13) 0.15679(6) 0.0265(4) Uani 1 1 d . . . . .
H037 H 0.840086 0.998529 0.129206 0.024(5) Uiso 1 1 calc R . . . .
C038 C 0.41191(16) 0.73220(14) 0.20686(7) 0.0287(4) Uani 1 1 d . . . . .
H038 H 0.361521 0.731902 0.189988 0.036(6) Uiso 1 1 calc R . . . .
C039 C 0.12142(14) 0.77090(13) 0.23917(6) 0.0257(4) Uani 1 1 d . . . . .
C03A C 0.81895(17) 0.86758(14) 0.47220(6) 0.0296(4) Uani 1 1 d . . . . .
H03T H 0.828555 0.884080 0.498017 0.028(6) Uiso 1 1 calc R . . . .
C03B C 1.12771(15) 0.50671(13) 0.43587(7) 0.0264(4) Uani 1 1 d . . . . .
H03U H 1.142846 0.532291 0.458869 0.032(6) Uiso 1 1 calc R . . . .
H03W H 1.186689 0.499459 0.412538 0.034(6) Uiso 1 1 calc R . . . .
C03C C 0.30742(14) 0.46001(13) 0.02325(6) 0.0229(4) Uani 1 1 d . . . . .
H03A H 0.345812 0.479220 -0.003995 0.024(5) Uiso 1 1 calc R . . . .
H03B H 0.260923 0.432978 0.015271 0.022(5) Uiso 1 1 calc R . . . .
C03D C 1.12836(14) 0.28457(13) 0.08848(6) 0.0235(4) Uani 1 1 d . . . . .
H03C H 1.161796 0.240460 0.112331 0.020(5) Uiso 1 1 calc R . . . .
H03D H 1.159645 0.331616 0.082770 0.026(6) Uiso 1 1 calc R . . . .
C03E C 1.20110(15) 0.39182(14) 0.33107(7) 0.0280(4) Uani 1 1 d . . . . .
C03F C 0.38584(14) 0.38979(13) 0.05115(6) 0.0244(4) Uani 1 1 d . . . . .
H03E H 0.350841 0.378253 0.080658 0.021(5) Uiso 1 1 calc R . . . .
H03F H 0.411887 0.334544 0.038261 0.036(6) Uiso 1 1 calc R . . . .
C03G C 0.91525(16) 0.03463(14) 0.32137(6) 0.0275(4) Uani 1 1 d . . . . .
H03G H 0.976535 0.035633 0.300122 0.039(7) Uiso 1 1 calc R . . . .
H03H H 0.878081 0.095220 0.327949 0.028(6) Uiso 1 1 calc R . . . .
C03H C 0.81005(15) 0.79833(14) 0.09519(7) 0.0280(4) Uani 1 1 d . . . . .
H03Y H 0.864867 0.806533 0.108598 0.032(6) Uiso 1 1 calc R . . . .
HA H 0.844938 0.759428 0.072738 0.031(6) Uiso 1 1 calc R . . . .
C03I C 0.40909(15) 0.76125(13) 0.47035(6) 0.0266(4) Uani 1 1 d . . . . .
H03Z H 0.399095 0.711827 0.491886 0.030(6) Uiso 1 1 calc R . . . .
HB H 0.345089 0.790091 0.455789 0.021(5) Uiso 1 1 calc R . . . .
C03J C 0.94709(15) 0.26106(13) 0.45148(7) 0.0271(4) Uani 1 1 d . . . . .
C03K C 1.14849(16) 0.24123(14) 0.04751(6) 0.0285(4) Uani 1 1 d . . . . .
H03I H 1.136906 0.184037 0.055572 0.024(5) Uiso 1 1 calc R . . . .
H03J H 1.097793 0.278708 0.027202 0.028(6) Uiso 1 1 calc R . . . .
C03L C 0.60794(16) 0.10136(13) 0.32775(6) 0.0270(4) Uani 1 1 d . . . . .
H03L H 0.634374 0.051929 0.348787 0.024(5) Uiso 1 1 calc R . . . .
C03M C 0.48141(15) 1.07657(13) 0.21918(6) 0.0256(4) Uani 1 1 d . . . . .
H03 H 0.503975 1.115727 0.194696 0.029(6) Uiso 1 1 calc R . . . .
HC H 0.441765 1.112412 0.242360 0.025(6) Uiso 1 1 calc R . . . .
C03N C 0.79259(17) 0.45572(13) 0.31437(6) 0.0289(4) Uani 1 1 d . . . . .
H03N H 0.751518 0.494194 0.334546 0.042(7) Uiso 1 1 calc R . . . .
C03O C 0.46736(16) 0.23144(14) 0.30194(7) 0.0309(4) Uani 1 1 d . . . . .
H03O H 0.397519 0.269048 0.306922 0.027(6) Uiso 1 1 calc R . . . .
C03P C 1.13564(15) 0.14967(14) 0.30106(7) 0.0291(4) Uani 1 1 d . . . . .
C03Q C 0.74539(17) 0.88685(14) 0.07322(7) 0.0305(4) Uani 1 1 d . . . . .
H7 H 0.713198 0.927248 0.095196 0.042(7) Uiso 1 1 calc R . . . .
HD H 0.688806 0.879644 0.060584 0.038(7) Uiso 1 1 calc R . . . .
C03R C 0.72201(17) 0.90751(14) 0.45563(6) 0.0293(4) Uani 1 1 d . . . . .
H8 H 0.667947 0.949527 0.470800 0.032(6) Uiso 1 1 calc R . . . .
C03S C 0.46213(16) 0.98226(15) 0.16754(7) 0.0311(4) Uani 1 1 d . . . . .
H9 H 0.514903 0.927586 0.179295 0.036(6) Uiso 1 1 calc R . . . .
HE H 0.498351 1.014468 0.144435 0.037(6) Uiso 1 1 calc R . . . .
C03T C 0.37813(15) 0.77432(14) 0.24411(7) 0.0274(4) Uani 1 1 d . . . . .
H10 H 0.305820 0.801830 0.251767 0.032(6) Uiso 1 1 calc R . . . .
C03U C 0.95223(16) -0.02396(14) 0.36272(6) 0.0281(4) Uani 1 1 d . . . . .
H03K H 0.993102 -0.083829 0.355914 0.038(7) Uiso 1 1 calc R . . . .
H03M H 0.891079 -0.027681 0.383459 0.041(7) Uiso 1 1 calc R . . . .
C03V C 0.74275(15) 0.19783(13) 0.00286(6) 0.0265(4) Uani 1 1 d . . . . .
H03V H 0.754699 0.180898 -0.025254 0.028(6) Uiso 1 1 calc R . . . .
C03W C 0.08366(14) 0.89338(14) 0.09305(6) 0.0262(4) Uani 1 1 d . . . . .
C03X C 0.89749(18) 0.41415(14) 0.31576(7) 0.0334(5) Uani 1 1 d . . . . .
H03X H 0.929852 0.423919 0.337611 0.049(8) Uiso 1 1 calc R . . . .
C03Y C 0.42617(17) 0.82661(14) 0.49367(7) 0.0302(4) Uani 1 1 d . . . . .
H11 H 0.426372 0.879786 0.472842 0.028(6) Uiso 1 1 calc R . . . .
HF H 0.494887 0.800527 0.504776 0.032(6) Uiso 1 1 calc R . . . .
C03Z C 0.38385(16) 0.95871(14) 0.14774(7) 0.0315(5) Uani 1 1 d . . . . .
H12 H 0.346645 0.927900 0.171142 0.035(6) Uiso 1 1 calc R . . . .
HG H 0.331831 1.013640 0.135737 0.040(7) Uiso 1 1 calc R . . . .
C040 C 0.50695(16) 0.15851(14) 0.33318(7) 0.0320(5) Uani 1 1 d . . . . .
H040 H 0.463030 0.148210 0.358775 0.025(6) Uiso 1 1 calc R . . . .
C041 C 0.56082(16) 0.52650(13) 0.29693(7) 0.0277(4) Uani 1 1 d . . . . .
H04A H 0.511252 0.568345 0.277210 0.033(6) Uiso 1 1 calc R . . . .
H04B H 0.587050 0.560827 0.311840 0.018(5) Uiso 1 1 calc R . . . .
C042 C 1.11949(17) 0.41657(14) 0.45492(7) 0.0310(4) Uani 1 1 d . . . . .
H13 H 1.059697 0.424131 0.477873 0.035(6) Uiso 1 1 calc R . . . .
HH H 1.105203 0.390853 0.431762 0.041(7) Uiso 1 1 calc R . . . .
C043 C 0.08583(15) 0.68121(13) 0.03835(7) 0.0291(4) Uani 1 1 d . . . . .
H04C H 0.039679 0.723306 0.017919 0.033(6) Uiso 1 1 calc R . . . .
H04D H 0.122984 0.711151 0.050044 0.028(6) Uiso 1 1 calc R . . . .
H04E H 0.044574 0.656463 0.062221 0.025(5) Uiso 1 1 calc R . . . .
C044 C 0.67345(18) 0.50495(14) 0.47644(7) 0.0337(5) Uani 1 1 d . . . . .
H044 H 0.681984 0.456106 0.498792 0.039(7) Uiso 1 1 calc R . . . .
C045 C 0.75208(17) 0.50094(14) 0.44127(7) 0.0307(4) Uani 1 1 d . . . . .
H045 H 0.812368 0.450064 0.440520 0.045(7) Uiso 1 1 calc R . . . .
C046 C 1.09979(17) 0.00272(16) 0.45114(7) 0.0338(5) Uani 1 1 d . . . . .
H04F H 1.163744 0.005184 0.432837 0.072(10) Uiso 1 1 calc R . . . .
H04G H 1.117214 -0.033318 0.479109 0.066(9) Uiso 1 1 calc R . . . .
H04H H 1.055010 0.062209 0.456028 0.053(8) Uiso 1 1 calc R . . . .
C047 C 0.95848(17) 0.35743(14) 0.28572(7) 0.0312(4) Uani 1 1 d . . . . .
H047 H 1.031073 0.331046 0.287492 0.035(6) Uiso 1 1 calc R . . . .
C048 C 0.58467(17) 0.57700(14) 0.47967(7) 0.0300(4) Uani 1 1 d . . . . .
H048 H 0.532406 0.579226 0.503693 0.031(6) Uiso 1 1 calc R . . . .
C049 C 0.43199(17) 0.90142(15) 0.11210(7) 0.0345(5) Uani 1 1 d . . . . .
H14 H 0.480573 0.844740 0.124444 0.049(8) Uiso 1 1 calc R . . . .
HI H 0.472736 0.930389 0.089428 0.042(7) Uiso 1 1 calc R . . . .
C04A C 0.34202(18) 0.85236(14) 0.53137(7) 0.0339(5) Uani 1 1 d . . . . .
H15 H 0.345957 0.904909 0.540870 0.054(8) Uiso 1 1 calc R . . . .
HJ H 0.273343 0.868901 0.520842 0.030(6) Uiso 1 1 calc R . . . .
N29 N 0.3632(2) 0.26311(16) 0.15678(8) 0.0659(7) Uani 1 1 d . . . . .
C04C C 1.01882(18) 0.00917(17) 0.38417(7) 0.0371(5) Uani 1 1 d . . . . .
H04I H 1.085038 0.003621 0.365195 0.051(8) Uiso 1 1 calc R . . . .
H04J H 0.982453 0.072354 0.386046 0.053(8) Uiso 1 1 calc R . . . .
C04D C 0.5042(2) 0.47433(15) 0.33072(8) 0.0382(6) Uani 1 1 d D . . . .
H04K H 0.550007 0.439096 0.353242 0.018(8) Uiso 0.647(3) 1 calc R . P A 1
H04L H 0.486222 0.433662 0.316605 0.000(6) Uiso 0.647(3) 1 calc R . P A 1
H04M H 0.552793 0.414303 0.338393 0.039(19) Uiso 0.353(3) 1 calc R . P A 2
H04N H 0.446228 0.469395 0.318085 0.12(5) Uiso 0.353(3) 1 calc R . P A 2
C04E C 1.2168(2) 0.35238(15) 0.47425(8) 0.0412(5) Uani 1 1 d . . . . .
H16 H 1.227005 0.375273 0.499366 0.053(8) Uiso 1 1 calc R . . . .
HK H 1.205687 0.295577 0.485232 0.050(8) Uiso 1 1 calc R . . . .
C04F C 0.3486(2) 0.78162(15) 0.57032(7) 0.0392(5) Uani 1 1 d . . . . .
H17 H 0.415100 0.767402 0.582320 0.039(7) Uiso 1 1 calc R . . . .
HL H 0.347989 0.727814 0.560914 0.042(7) Uiso 1 1 calc R . . . .
C04G C 0.3134(2) 0.28142(15) 0.18825(9) 0.0434(6) Uani 1 1 d . . . . .
C04H C 1.31512(19) 0.33653(16) 0.44235(9) 0.0448(6) Uani 1 1 d . . . . .
H18 H 1.302727 0.321659 0.415603 0.072(10) Uiso 1 1 calc R . . . .
HM H 1.371662 0.287966 0.455338 0.058(9) Uiso 1 1 calc R . . . .
HN H 1.334368 0.389746 0.435552 0.032(6) Uiso 1 1 calc R . . . .
C04I C 1.25828(18) 0.22643(15) 0.02430(8) 0.0371(5) Uani 1 1 d . . . . .
H04O H 1.263293 0.203821 -0.003203 0.042(7) Uiso 1 1 calc R . . . .
H04P H 1.269607 0.283763 0.016661 0.050(8) Uiso 1 1 calc R . . . .
C04J C 0.8112(2) 0.92714(16) 0.03727(8) 0.0418(6) Uani 1 1 d . . . . .
H19 H 0.843791 0.887017 0.015612 0.049(8) Uiso 1 1 calc R . . . .
HO H 0.865280 0.936964 0.049905 0.060(9) Uiso 1 1 calc R . . . .
HP H 0.766720 0.983221 0.023282 0.038(7) Uiso 1 1 calc R . . . .
C04K C 0.3246(2) 0.64450(17) 0.40607(10) 0.0489(7) Uani 1 1 d D . . . .
H04Q H 0.275798 0.610937 0.413965 0.048(16) Uiso 0.647(3) 1 calc R . P A 1
H04R H 0.339413 0.655115 0.433732 0.068(16) Uiso 0.647(3) 1 calc R . P A 1
H04S H 0.279309 0.611655 0.422645 0.020(19) Uiso 0.353(3) 1 calc R . P A 2
H04T H 0.373772 0.647262 0.424636 0.04(2) Uiso 0.353(3) 1 calc R . P A 2
C04L C 1.0433(2) -0.03731(16) 0.42864(8) 0.0425(6) Uani 1 1 d . . . . .
H04U H 1.086473 -0.099187 0.426395 0.101(14) Uiso 1 1 calc R . . . .
H04V H 0.977534 -0.037291 0.446878 0.14(2) Uiso 1 1 calc R . . . .
C04M C 0.2654(2) 0.7324(2) 0.38330(9) 0.0521(7) Uani 1 1 d . . . . .
H04W H 0.312260 0.766352 0.372508 0.049(8) Uiso 1 1 calc R . . . .
H04X H 0.208865 0.763951 0.403690 0.058(9) Uiso 1 1 calc R . . . .
H04Y H 0.236262 0.724450 0.358814 0.065(9) Uiso 1 1 calc R . . . .
C04N C 0.3516(2) 0.88377(17) 0.09115(10) 0.0487(6) Uani 1 1 d . . . . .
H20 H 0.387139 0.842453 0.070253 0.075(11) Uiso 1 1 calc R . . . .
HQ H 0.308042 0.938948 0.076049 0.059(9) Uiso 1 1 calc R . . . .
HR H 0.308012 0.858562 0.113669 0.032(6) Uiso 1 1 calc R . . . .
C04O C 0.2519(2) 0.30493(19) 0.22892(9) 0.0486(6) Uani 1 1 d . . . . .
H23 H 0.178081 0.329336 0.224651 0.127(17) Uiso 1 1 calc R . . . .
HS H 0.272359 0.348801 0.238748 0.080(11) Uiso 1 1 calc R . . . .
HT H 0.263732 0.252559 0.250861 0.107(14) Uiso 1 1 calc R . . . .
C04P C 1.34368(17) 0.16412(17) 0.04983(10) 0.0476(6) Uani 1 1 d D . . . .
H04Z H 1.331272 0.107590 0.059937 0.026(7) Uiso 0.766(4) 1 calc R . P B 1
HU H 1.346691 0.189091 0.075547 0.024(7) Uiso 0.766(4) 1 calc R . P B 1
C04Q C 0.2591(2) 0.80988(17) 0.60560(9) 0.0521(7) Uani 1 1 d . . . . .
H21 H 0.257932 0.865090 0.614095 0.059(9) Uiso 1 1 calc R . . . .
HV H 0.192775 0.821708 0.593930 0.070(10) Uiso 1 1 calc R . . . .
C04R C 1.4484(2) 0.1497(2) 0.01880(16) 0.0548(8) Uani 0.766(4) 1 d D . P B 1
H04 H 1.448753 0.117340 -0.004667 0.16(3) Uiso 0.766(4) 1 calc R . P B 1
HW H 1.455108 0.207165 0.005303 0.044(9) Uiso 0.766(4) 1 calc R . P B 1
C04S C 0.4020(2) 0.5394(2) 0.35246(10) 0.0282(4) Uani 0.647(3) 1 d D U P A 1
H1 H 0.366234 0.585474 0.329784 0.019(8) Uiso 0.647(3) 1 calc R . P A 1
HX H 0.354498 0.506984 0.366806 0.042(11) Uiso 0.647(3) 1 calc R . P A 1
C04T C 0.4277(2) 0.5818(2) 0.38575(10) 0.0282(4) Uani 0.647(3) 1 d D U P A 1
H2 H 0.474531 0.615071 0.371581 0.049(12) Uiso 0.647(3) 1 calc R . P A 1
HY H 0.463318 0.536181 0.408630 0.029(9) Uiso 0.647(3) 1 calc R . P A 1
C04U C 0.2677(4) 0.7408(2) 0.64544(11) 0.0848(14) Uani 1 1 d . . . . .
H22 H 0.268784 0.686042 0.637191 0.128(17) Uiso 1 1 calc R . . . .
HZ H 0.207834 0.761197 0.667095 0.127(17) Uiso 1 1 calc R . . . .
H24 H 0.331903 0.730586 0.657788 0.27(5) Uiso 1 1 calc R . . . .
C04V C 1.5394(2) 0.0973(2) 0.04530(14) 0.0548(8) Uani 0.766(4) 1 d D . P B 1
H3 H 1.605078 0.090650 0.026487 0.064(12) Uiso 0.766(4) 1 calc R . P B 1
H25 H 1.534451 0.039250 0.057148 0.102(18) Uiso 0.766(4) 1 calc R . P B 1
H26 H 1.536802 0.128542 0.069213 0.039(9) Uiso 0.766(4) 1 calc R . P B 1
C1 C 0.4598(4) 0.5193(4) 0.37329(18) 0.0282(4) Uani 0.353(3) 1 d D . P A 2
H1A H 0.425066 0.483829 0.395109 0.04(2) Uiso 0.353(3) 1 calc R . P A 2
H1B H 0.516432 0.525878 0.386177 0.029(17) Uiso 0.353(3) 1 calc R . P A 2
C2 C 0.3824(4) 0.6086(4) 0.35901(18) 0.0282(4) Uani 0.353(3) 1 d D . P A 2
H2A H 0.331611 0.603253 0.342067 0.039(19) Uiso 0.353(3) 1 calc R . P A 2
H2B H 0.418091 0.648249 0.341274 0.032(17) Uiso 0.353(3) 1 calc R . P A 2
C3 C 1.4643(8) 0.1292(8) 0.0440(5) 0.0548(8) Uani 0.234(4) 1 d D . P B 2
H3A H 1.492675 0.177483 0.041363 0.03(2) Uiso 0.234(4) 1 calc R . P B 2
H3B H 1.491790 0.084384 0.068708 0.02(2) Uiso 0.234(4) 1 calc R . P B 2
C04W C 1.4906(9) 0.0899(8) 0.0026(4) 0.0548(8) Uani 0.234(4) 1 d D . P B 2
H4 H 1.456788 0.134014 -0.020699 0.02(2) Uiso 0.234(4) 1 calc R . P B 2
H27 H 1.465974 0.039690 0.006705 0.05(3) Uiso 0.234(4) 1 calc R . P B 2
H28 H 1.566050 0.070173 -0.005220 0.06(4) Uiso 0.234(4) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A N1A 2.1281(15) . ?
Co1A N2A 2.0829(15) . ?
Co1A N3A 2.1014(15) . ?
Co1A N4A 2.1155(15) . ?
Co1A N5A 2.0870(15) . ?
Co1A N6A 2.1116(15) . ?
Co1B N1B 2.1066(14) . ?
Co1B N2B 2.1159(15) . ?
Co1B N3B 2.1371(15) . ?
Co1B N4B 2.1596(15) . ?
Co1B N5B 2.1133(15) . ?
Co1B N6B 2.1555(16) . ?
Co2A N7A 1.9753(18) . ?
Co2A N8A 1.9549(18) . ?
Co2A N9A 1.9585(18) . ?
Co2A N10A 1.9587(18) . ?
Co2B N7B 1.9463(18) . ?
Co2B N8B 1.9650(18) . ?
Co2B N9B 1.9638(17) . ?
Co2B N10B 1.9567(18) . ?
S3 C02T 1.6258(19) . ?
S2 C039 1.626(2) . ?
S7 C02O 1.619(2) . ?
S4 C02E 1.628(2) . ?
S1 C03W 1.611(2) . ?
S6 C03J 1.625(2) . ?
S8 C03P 1.618(2) . ?
S5 C03E 1.627(2) . ?
N1A C01H 1.337(2) . ?
N1A C01V 1.384(2) . ?
N2A C017 1.345(2) . ?
N2A C01P 1.348(2) . ?
N3A C015 1.334(2) . ?
N3A C023 1.381(2) . ?
N4A C016 1.335(2) . ?
N4A C01S 1.379(2) . ?
N5A C01G 1.343(2) . ?
N5A C01L 1.348(2) . ?
N6A C01I 1.332(2) . ?
N6A C020 1.382(2) . ?
N7A C03E 1.155(3) . ?
N8A C03J 1.166(3) . ?
N9A C02O 1.172(3) . ?
N10A C03P 1.170(3) . ?
N1B C01B 1.327(2) . ?
N1B C01E 1.378(2) . ?
N2B C01A 1.346(2) . ?
N2B C01K 1.346(2) . ?
N3B C018 1.333(2) . ?
N3B C01D 1.385(2) . ?
N4B C019 1.333(2) . ?
N4B C026 1.389(2) . ?
N5B C01M 1.347(2) . ?
N5B C021 1.346(2) . ?
N6B C01F 1.334(2) . ?
N6B C01T 1.384(2) . ?
N7B C03W 1.175(3) . ?
N8B C039 1.164(3) . ?
N9B C02T 1.166(3) . ?
N10B C02E 1.159(3) . ?
N26 C018 1.362(2) . ?
N26 C01O 1.388(2) . ?
N26 C027 1.475(2) . ?
N25 C01B 1.361(2) . ?
N25 C01C 1.382(2) . ?
N25 C03D 1.469(2) . ?
N21 C01H 1.357(2) . ?
N21 C01X 1.390(2) . ?
N21 C02A 1.473(2) . ?
N22 C015 1.363(2) . ?
N22 C01J 1.392(2) . ?
N22 C02G 1.469(2) . ?
N23 C016 1.361(2) . ?
N23 C01Q 1.393(2) . ?
N23 C03M 1.469(2) . ?
N28 C019 1.360(2) . ?
N28 C01U 1.395(2) . ?
N28 C02N 1.468(2) . ?
N27 C01F 1.359(2) . ?
N27 C02J 1.387(3) . ?
N27 C041 1.471(2) . ?
N24 C01I 1.356(2) . ?
N24 C02L 1.385(3) . ?
N24 C03I 1.475(2) . ?
C015 C01P 1.469(3) . ?
C016 C01L 1.480(2) . ?
C017 C01H 1.477(2) . ?
C017 C028 1.385(3) . ?
C018 C01A 1.473(2) . ?
C019 C01M 1.466(3) . ?
C01A C024 1.393(3) . ?
C01B C01K 1.479(2) . ?
C01C C01E 1.400(2) . ?
C01C C01W 1.397(3) . ?
C01D C01O 1.404(3) . ?
C01D C025 1.398(3) . ?
C01E C01Y 1.393(3) . ?
C01F C021 1.478(3) . ?
C01G C01I 1.482(3) . ?
C01G C01R 1.388(3) . ?
C01J C023 1.398(3) . ?
C01J C031 1.395(3) . ?
C01K C029 1.386(3) . ?
C01L C032 1.389(3) . ?
C01M C02X 1.392(3) . ?
C01N H01N 0.9500 . ?
C01N C01Y 1.381(3) . ?
C01N C022 1.409(3) . ?
C01O C03L 1.394(3) . ?
C01P C01Z 1.393(3) . ?
C01Q C01S 1.399(3) . ?
C01Q C02M 1.400(3) . ?
C01R H01R 0.9500 . ?
C01R C02C 1.383(3) . ?
C01S C02D 1.407(3) . ?
C01T C02J 1.401(3) . ?
C01T C034 1.404(3) . ?
C01U C026 1.401(3) . ?
C01U C033 1.391(3) . ?
C01V C01X 1.402(3) . ?
C01V C02W 1.398(3) . ?
C01W H01W 0.9500 . ?
C01W C022 1.381(3) . ?
C01X C02H 1.399(3) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C02B 1.383(3) . ?
C020 C02L 1.400(3) . ?
C020 C02S 1.399(3) . ?
C021 C02Q 1.391(3) . ?
C022 H022 0.9500 . ?
C023 C02P 1.400(3) . ?
C024 H024 0.9500 . ?
C024 C02Y 1.383(3) . ?
C025 H025 0.9500 . ?
C025 C03O 1.376(3) . ?
C026 C02F 1.406(3) . ?
C027 H02A 0.9900 . ?
C027 H02B 0.9900 . ?
C027 C03G 1.522(3) . ?
C028 H028 0.9500 . ?
C028 C02B 1.392(3) . ?
C029 H029 0.9500 . ?
C029 C02Y 1.393(3) . ?
C02A H02J 0.9900 . ?
C02A H02L 0.9900 . ?
C02A C02R 1.521(3) . ?
C02B H02M 0.9500 . ?
C02C H02N 0.9500 . ?
C02C C032 1.389(3) . ?
C02D H02O 0.9500 . ?
C02D C02I 1.375(3) . ?
C02F H02F 0.9500 . ?
C02F C036 1.373(3) . ?
C02G H02P 0.9900 . ?
C02G H02R 0.9900 . ?
C02G C030 1.527(3) . ?
C02H H02S 0.9500 . ?
C02H C038 1.380(3) . ?
C02I H02T 0.9500 . ?
C02I C037 1.409(3) . ?
C02J C03N 1.397(3) . ?
C02K H02K 0.9500 . ?
C02K C02Q 1.392(3) . ?
C02K C02X 1.383(3) . ?
C02L C048 1.401(3) . ?
C02M H02U 0.9500 . ?
C02M C037 1.379(3) . ?
C02N H02C 0.9900 . ?
C02N H02D 0.9900 . ?
C02N C03F 1.525(2) . ?
C02P H02V 0.9500 . ?
C02P C03R 1.375(3) . ?
C02Q H02Q 0.9500 . ?
C02R H02W 0.9900 . ?
C02R H02Z 0.9900 . ?
C02R C02V 1.526(3) . ?
C02S H02 0.9500 . ?
C02S C045 1.380(3) . ?
C02U H02E 0.9900 . ?
C02U H02G 0.9900 . ?
C02U C02Z 1.526(3) . ?
C02U C03C 1.520(3) . ?
C02V H5 0.9900 . ?
C02V H 0.9900 . ?
C02V C03H 1.523(3) . ?
C02W H6 0.9500 . ?
C02W C03T 1.383(3) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Z H02H 0.9900 . ?
C02Z H02I 0.9900 . ?
C02Z C043 1.526(3) . ?
C030 H03P 0.9900 . ?
C030 H03Q 0.9900 . ?
C030 C03B 1.520(3) . ?
C031 H031 0.9500 . ?
C031 C03A 1.383(3) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C03V 1.377(3) . ?
C034 H034 0.9500 . ?
C034 C047 1.381(3) . ?
C035 H03R 0.9900 . ?
C035 H03S 0.9900 . ?
C035 C03M 1.524(3) . ?
C035 C03S 1.520(3) . ?
C036 H036 0.9500 . ?
C036 C03V 1.416(3) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03T 1.404(3) . ?
C03A H03T 0.9500 . ?
C03A C03R 1.411(3) . ?
C03B H03U 0.9900 . ?
C03B H03W 0.9900 . ?
C03B C042 1.528(3) . ?
C03C H03A 0.9900 . ?
C03C H03B 0.9900 . ?
C03C C03F 1.529(3) . ?
C03D H03C 0.9900 . ?
C03D H03D 0.9900 . ?
C03D C03K 1.531(3) . ?
C03F H03E 0.9900 . ?
C03F H03F 0.9900 . ?
C03G H03G 0.9900 . ?
C03G H03H 0.9900 . ?
C03G C03U 1.514(3) . ?
C03H H03Y 0.9900 . ?
C03H HA 0.9900 . ?
C03H C03Q 1.519(3) . ?
C03I H03Z 0.9900 . ?
C03I HB 0.9900 . ?
C03I C03Y 1.517(3) . ?
C03K H03I 0.9900 . ?
C03K H03J 0.9900 . ?
C03K C04I 1.526(3) . ?
C03L H03L 0.9500 . ?
C03L C040 1.383(3) . ?
C03M H03 0.9900 . ?
C03M HC 0.9900 . ?
C03N H03N 0.9500 . ?
C03N C03X 1.373(3) . ?
C03O H03O 0.9500 . ?
C03O C040 1.407(3) . ?
C03Q H7 0.9900 . ?
C03Q HD 0.9900 . ?
C03Q C04J 1.531(3) . ?
C03R H8 0.9500 . ?
C03S H9 0.9900 . ?
C03S HE 0.9900 . ?
C03S C03Z 1.531(3) . ?
C03T H10 0.9500 . ?
C03U H03K 0.9900 . ?
C03U H03M 0.9900 . ?
C03U C04C 1.524(3) . ?
C03V H03V 0.9500 . ?
C03X H03X 0.9500 . ?
C03X C047 1.408(3) . ?
C03Y H11 0.9900 . ?
C03Y HF 0.9900 . ?
C03Y C04A 1.522(3) . ?
C03Z H12 0.9900 . ?
C03Z HG 0.9900 . ?
C03Z C049 1.516(3) . ?
C040 H040 0.9500 . ?
C041 H04A 0.9900 . ?
C041 H04B 0.9900 . ?
C041 C04D 1.527(3) . ?
C042 H13 0.9900 . ?
C042 HH 0.9900 . ?
C042 C04E 1.527(3) . ?
C043 H04C 0.9800 . ?
C043 H04D 0.9800 . ?
C043 H04E 0.9800 . ?
C044 H044 0.9500 . ?
C044 C045 1.408(3) . ?
C044 C048 1.376(3) . ?
C045 H045 0.9500 . ?
C046 H04F 0.9800 . ?
C046 H04G 0.9800 . ?
C046 H04H 0.9800 . ?
C046 C04L 1.513(3) . ?
C047 H047 0.9500 . ?
C048 H048 0.9500 . ?
C049 H14 0.9900 . ?
C049 HI 0.9900 . ?
C049 C04N 1.523(3) . ?
C04A H15 0.9900 . ?
C04A HJ 0.9900 . ?
C04A C04F 1.514(3) . ?
N29 C04G 1.132(4) . ?
C04C H04I 0.9900 . ?
C04C H04J 0.9900 . ?
C04C C04L 1.496(3) . ?
C04D H04K 0.9900 . ?
C04D H04L 0.9900 . ?
C04D H04M 0.9900 . ?
C04D H04N 0.9900 . ?
C04D C04S 1.577(4) . ?
C04D C1 1.581(6) . ?
C04E H16 0.9900 . ?
C04E HK 0.9900 . ?
C04E C04H 1.520(4) . ?
C04F H17 0.9900 . ?
C04F HL 0.9900 . ?
C04F C04Q 1.518(3) . ?
C04G C04O 1.449(4) . ?
C04H H18 0.9800 . ?
C04H HM 0.9800 . ?
C04H HN 0.9800 . ?
C04I H04O 0.9900 . ?
C04I H04P 0.9900 . ?
C04I C04P 1.500(4) . ?
C04J H19 0.9800 . ?
C04J HO 0.9800 . ?
C04J HP 0.9800 . ?
C04K H04Q 0.9900 . ?
C04K H04R 0.9900 . ?
C04K H04S 0.9900 . ?
C04K H04T 0.9900 . ?
C04K C04M 1.498(4) . ?
C04K C04T 1.551(4) . ?
C04K C2 1.668(6) . ?
C04L H04U 0.9900 . ?
C04L H04V 0.9900 . ?
C04M H04W 0.9800 . ?
C04M H04X 0.9800 . ?
C04M H04Y 0.9800 . ?
C04N H20 0.9800 . ?
C04N HQ 0.9800 . ?
C04N HR 0.9800 . ?
C04O H23 0.9800 . ?
C04O HS 0.9800 . ?
C04O HT 0.9800 . ?
C04P H04Z 0.9900 . ?
C04P HU 0.9900 . ?
C04P C04R 1.572(4) . ?
C04P C3 1.552(10) . ?
C04Q H21 0.9900 . ?
C04Q HV 0.9900 . ?
C04Q C04U 1.515(4) . ?
C04R H04 0.9900 . ?
C04R HW 0.9900 . ?
C04R C04V 1.532(5) . ?
C04S H1 0.9900 . ?
C04S HX 0.9900 . ?
C04S C04T 1.517(4) . ?
C04T H2 0.9900 . ?
C04T HY 0.9900 . ?
C04U H22 0.9800 . ?
C04U HZ 0.9800 . ?
C04U H24 0.9800 . ?
C04V H3 0.9800 . ?
C04V H25 0.9800 . ?
C04V H26 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C04W 1.499(14) . ?
C04W H4 0.9800 . ?
C04W H27 0.9800 . ?
C04W H28 0.9800 . ?

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
_geom_angle_publ_flag
N2A Co1A N1A 76.03(6) . . ?
N2A Co1A N3A 76.21(6) . . ?
N2A Co1A N4A 100.09(6) . . ?
N2A Co1A N5A 173.14(6) . . ?
N2A Co1A N6A 107.91(6) . . ?
N3A Co1A N1A 152.05(6) . . ?
N3A Co1A N4A 99.10(6) . . ?
N3A Co1A N6A 86.95(6) . . ?
N4A Co1A N1A 88.91(6) . . ?
N5A Co1A N1A 97.92(6) . . ?
N5A Co1A N3A 109.98(6) . . ?
N5A Co1A N4A 76.32(6) . . ?
N5A Co1A N6A 75.91(6) . . ?
N6A Co1A N1A 98.48(6) . . ?
N6A Co1A N4A 151.99(6) . . ?
N1B Co1B N2B 75.22(6) . . ?
N1B Co1B N3B 150.83(6) . . ?
N1B Co1B N4B 88.37(6) . . ?
N1B Co1B N5B 110.30(6) . . ?
N1B Co1B N6B 93.88(6) . . ?
N2B Co1B N3B 75.60(6) . . ?
N2B Co1B N4B 106.72(6) . . ?
N2B Co1B N6B 103.90(6) . . ?
N3B Co1B N4B 100.02(6) . . ?
N3B Co1B N6B 93.04(6) . . ?
N5B Co1B N2B 174.19(6) . . ?
N5B Co1B N3B 98.85(6) . . ?
N5B Co1B N4B 75.70(6) . . ?
N5B Co1B N6B 74.39(6) . . ?
N6B Co1B N4B 148.83(6) . . ?
N8A Co2A N7A 113.05(7) . . ?
N8A Co2A N9A 110.25(7) . . ?
N8A Co2A N10A 113.98(8) . . ?
N9A Co2A N7A 109.27(7) . . ?
N10A Co2A N7A 102.86(8) . . ?
N10A Co2A N9A 107.03(7) . . ?
N7B Co2B N8B 105.10(8) . . ?
N7B Co2B N9B 105.77(7) . . ?
N7B Co2B N10B 120.55(8) . . ?
N9B Co2B N8B 113.44(7) . . ?
N10B Co2B N8B 105.86(7) . . ?
N10B Co2B N9B 106.41(7) . . ?
C01H N1A Co1A 113.36(12) . . ?
C01H N1A C01V 105.58(15) . . ?
C01V N1A Co1A 138.77(12) . . ?
C017 N2A Co1A 119.59(12) . . ?
C017 N2A C01P 120.84(15) . . ?
C01P N2A Co1A 119.41(12) . . ?
C015 N3A Co1A 114.57(12) . . ?
C015 N3A C023 106.05(15) . . ?
C023 N3A Co1A 136.62(12) . . ?
C016 N4A Co1A 113.42(11) . . ?
C016 N4A C01S 105.90(15) . . ?
C01S N4A Co1A 137.55(13) . . ?
C01G N5A Co1A 119.93(12) . . ?
C01G N5A C01L 120.86(16) . . ?
C01L N5A Co1A 118.96(12) . . ?
C01I N6A Co1A 115.30(12) . . ?
C01I N6A C020 105.68(15) . . ?
C020 N6A Co1A 138.56(12) . . ?
C03E N7A Co2A 165.03(17) . . ?
C03J N8A Co2A 170.93(17) . . ?
C02O N9A Co2A 174.18(16) . . ?
C03P N10A Co2A 168.46(18) . . ?
C01B N1B Co1B 116.11(12) . . ?
C01B N1B C01E 106.18(14) . . ?
C01E N1B Co1B 137.43(12) . . ?
C01A N2B Co1B 119.28(11) . . ?
C01A N2B C01K 120.55(15) . . ?
C01K N2B Co1B 119.57(12) . . ?
C018 N3B Co1B 114.12(11) . . ?
C018 N3B C01D 105.72(14) . . ?
C01D N3B Co1B 137.14(12) . . ?
C019 N4B Co1B 112.91(12) . . ?
C019 N4B C026 105.22(15) . . ?
C026 N4B Co1B 138.20(12) . . ?
C01M N5B Co1B 119.03(12) . . ?
C021 N5B Co1B 119.64(12) . . ?
C021 N5B C01M 120.29(16) . . ?
C01F N6B Co1B 114.31(12) . . ?
C01F N6B C01T 105.49(15) . . ?
C01T N6B Co1B 139.34(13) . . ?
C03W N7B Co2B 163.11(16) . . ?
C039 N8B Co2B 167.43(18) . . ?
C02T N9B Co2B 174.33(17) . . ?
C02E N10B Co2B 175.51(18) . . ?
C018 N26 C01O 106.33(15) . . ?
C018 N26 C027 129.71(15) . . ?
C01O N26 C027 123.08(15) . . ?
C01B N25 C01C 106.54(14) . . ?
C01B N25 C03D 130.26(16) . . ?
C01C N25 C03D 123.15(15) . . ?
C01H N21 C01X 106.62(15) . . ?
C01H N21 C02A 129.05(15) . . ?
C01X N21 C02A 124.08(15) . . ?
C015 N22 C01J 106.46(15) . . ?
C015 N22 C02G 129.32(16) . . ?
C01J N22 C02G 122.83(15) . . ?
C016 N23 C01Q 106.57(15) . . ?
C016 N23 C03M 129.40(15) . . ?
C01Q N23 C03M 123.58(15) . . ?
C019 N28 C01U 106.39(15) . . ?
C019 N28 C02N 129.48(16) . . ?
C01U N28 C02N 123.17(16) . . ?
C01F N27 C02J 106.34(15) . . ?
C01F N27 C041 130.30(17) . . ?
C02J N27 C041 123.09(16) . . ?
C01I N24 C02L 106.62(15) . . ?
C01I N24 C03I 129.77(16) . . ?
C02L N24 C03I 122.98(16) . . ?
N3A C015 N22 112.18(16) . . ?
N3A C015 C01P 118.19(15) . . ?
N22 C015 C01P 129.58(16) . . ?
N4A C016 N23 112.23(15) . . ?
N4A C016 C01L 118.50(15) . . ?
N23 C016 C01L 129.26(16) . . ?
N2A C017 C01H 110.56(15) . . ?
N2A C017 C028 121.22(16) . . ?
C028 C017 C01H 128.21(17) . . ?
N3B C018 N26 112.67(15) . . ?
N3B C018 C01A 118.75(15) . . ?
N26 C018 C01A 128.53(16) . . ?
N4B C019 N28 113.03(16) . . ?
N4B C019 C01M 119.34(16) . . ?
N28 C019 C01M 127.55(16) . . ?
N2B C01A C018 110.48(15) . . ?
N2B C01A C024 121.29(16) . . ?
C024 C01A C018 128.21(16) . . ?
N1B C01B N25 112.20(16) . . ?
N1B C01B C01K 118.26(15) . . ?
N25 C01B C01K 129.54(16) . . ?
N25 C01C C01E 106.31(15) . . ?
N25 C01C C01W 131.90(17) . . ?
C01W C01C C01E 121.76(17) . . ?
N3B C01D C01O 108.92(16) . . ?
N3B C01D C025 130.55(17) . . ?
C025 C01D C01O 120.50(16) . . ?
N1B C01E C01C 108.75(16) . . ?
N1B C01E C01Y 129.96(16) . . ?
C01Y C01E C01C 121.29(16) . . ?
N6B C01F N27 112.76(16) . . ?
N6B C01F C021 118.40(16) . . ?
N27 C01F C021 128.78(17) . . ?
N5A C01G C01I 110.71(15) . . ?
N5A C01G C01R 121.08(17) . . ?
C01R C01G C01I 128.16(16) . . ?
N1A C01H N21 112.60(16) . . ?
N1A C01H C017 118.58(16) . . ?
N21 C01H C017 128.82(16) . . ?
N6A C01I N24 112.52(16) . . ?
N6A C01I C01G 117.79(15) . . ?
N24 C01I C01G 129.67(16) . . ?
N22 C01J C023 106.20(15) . . ?
N22 C01J C031 131.46(18) . . ?
C031 C01J C023 122.34(18) . . ?
N2B C01K C01B 109.91(15) . . ?
N2B C01K C029 121.24(16) . . ?
C029 C01K C01B 128.81(16) . . ?
N5A C01L C016 110.56(15) . . ?
N5A C01L C032 120.84(16) . . ?
C032 C01L C016 128.60(17) . . ?
N5B C01M C019 110.51(15) . . ?
N5B C01M C02X 121.59(17) . . ?
C02X C01M C019 127.85(17) . . ?
C01Y C01N H01N 119.3 . . ?
C01Y C01N C022 121.41(18) . . ?
C022 C01N H01N 119.3 . . ?
N26 C01O C01D 106.34(15) . . ?
N26 C01O C03L 131.45(17) . . ?
C03L C01O C01D 122.19(17) . . ?
N2A C01P C015 110.49(15) . . ?
N2A C01P C01Z 120.76(17) . . ?
C01Z C01P C015 128.74(16) . . ?
N23 C01Q C01S 105.97(15) . . ?
N23 C01Q C02M 131.80(18) . . ?
C01S C01Q C02M 122.23(17) . . ?
C01G C01R H01R 120.8 . . ?
C02C C01R C01G 118.30(17) . . ?
C02C C01R H01R 120.8 . . ?
N4A C01S C01Q 109.33(16) . . ?
N4A C01S C02D 129.89(17) . . ?
C01Q C01S C02D 120.78(16) . . ?
N6B C01T C02J 109.05(16) . . ?
N6B C01T C034 130.74(18) . . ?
C02J C01T C034 120.21(18) . . ?
N28 C01U C026 105.86(16) . . ?
C033 C01U N28 131.11(17) . . ?
C033 C01U C026 123.00(18) . . ?
N1A C01V C01X 109.16(15) . . ?
N1A C01V C02W 130.14(17) . . ?
C02W C01V C01X 120.66(17) . . ?
C01C C01W H01W 121.7 . . ?
C022 C01W C01C 116.53(17) . . ?
C022 C01W H01W 121.7 . . ?
N21 C01X C01V 106.04(15) . . ?
N21 C01X C02H 131.84(18) . . ?
C02H C01X C01V 122.07(17) . . ?
C01E C01Y H01Y 121.5 . . ?
C01N C01Y C01E 117.10(16) . . ?
C01N C01Y H01Y 121.5 . . ?
C01P C01Z H01Z 120.8 . . ?
C02B C01Z C01P 118.39(17) . . ?
C02B C01Z H01Z 120.8 . . ?
N6A C020 C02L 108.97(16) . . ?
N6A C020 C02S 130.10(17) . . ?
C02S C020 C02L 120.93(17) . . ?
N5B C021 C01F 110.28(15) . . ?
N5B C021 C02Q 121.03(17) . . ?
C02Q C021 C01F 128.69(17) . . ?
C01N C022 H022 119.0 . . ?
C01W C022 C01N 121.90(17) . . ?
C01W C022 H022 119.0 . . ?
N3A C023 C01J 109.09(16) . . ?
N3A C023 C02P 129.80(18) . . ?
C01J C023 C02P 121.09(17) . . ?
C01A C024 H024 121.0 . . ?
C02Y C024 C01A 117.97(17) . . ?
C02Y C024 H024 121.0 . . ?
C01D C025 H025 121.2 . . ?
C03O C025 C01D 117.57(18) . . ?
C03O C025 H025 121.2 . . ?
N4B C026 C01U 109.49(16) . . ?
N4B C026 C02F 130.64(17) . . ?
C01U C026 C02F 119.86(17) . . ?
N26 C027 H02A 109.1 . . ?
N26 C027 H02B 109.1 . . ?
N26 C027 C03G 112.60(15) . . ?
H02A C027 H02B 107.8 . . ?
C03G C027 H02A 109.1 . . ?
C03G C027 H02B 109.1 . . ?
C017 C028 H028 120.9 . . ?
C017 C028 C02B 118.21(17) . . ?
C02B C028 H028 120.9 . . ?
C01K C029 H029 121.0 . . ?
C01K C029 C02Y 118.07(17) . . ?
C02Y C029 H029 121.0 . . ?
N21 C02A H02J 109.1 . . ?
N21 C02A H02L 109.1 . . ?
N21 C02A C02R 112.65(15) . . ?
H02J C02A H02L 107.8 . . ?
C02R C02A H02J 109.1 . . ?
C02R C02A H02L 109.1 . . ?
C01Z C02B C028 120.57(17) . . ?
C01Z C02B H02M 119.7 . . ?
C028 C02B H02M 119.7 . . ?
C01R C02C H02N 119.7 . . ?
C01R C02C C032 120.66(17) . . ?
C032 C02C H02N 119.7 . . ?
C01S C02D H02O 121.5 . . ?
C02I C02D C01S 116.94(18) . . ?
C02I C02D H02O 121.5 . . ?
N10B C02E S4 179.1(2) . . ?
C026 C02F H02F 121.3 . . ?
C036 C02F C026 117.50(18) . . ?
C036 C02F H02F 121.3 . . ?
N22 C02G H02P 109.3 . . ?
N22 C02G H02R 109.3 . . ?
N22 C02G C030 111.78(15) . . ?
H02P C02G H02R 107.9 . . ?
C030 C02G H02P 109.3 . . ?
C030 C02G H02R 109.3 . . ?
C01X C02H H02S 121.8 . . ?
C038 C02H C01X 116.31(18) . . ?
C038 C02H H02S 121.8 . . ?
C02D C02I H02T 119.1 . . ?
C02D C02I C037 121.78(18) . . ?
C037 C02I H02T 119.1 . . ?
N27 C02J C01T 106.35(16) . . ?
N27 C02J C03N 130.89(19) . . ?
C03N C02J C01T 122.75(19) . . ?
C02Q C02K H02K 119.8 . . ?
C02X C02K H02K 119.8 . . ?
C02X C02K C02Q 120.37(17) . . ?
N24 C02L C020 106.20(16) . . ?
N24 C02L C048 132.11(18) . . ?
C020 C02L C048 121.66(19) . . ?
C01Q C02M H02U 121.9 . . ?
C037 C02M C01Q 116.18(18) . . ?
C037 C02M H02U 121.9 . . ?
N28 C02N H02C 108.8 . . ?
N28 C02N H02D 108.8 . . ?
N28 C02N C03F 113.59(15) . . ?
H02C C02N H02D 107.7 . . ?
C03F C02N H02C 108.8 . . ?
C03F C02N H02D 108.8 . . ?
N9A C02O S7 179.14(19) . . ?
C023 C02P H02V 121.6 . . ?
C03R C02P C023 116.81(19) . . ?
C03R C02P H02V 121.6 . . ?
C021 C02Q C02K 118.52(18) . . ?
C021 C02Q H02Q 120.7 . . ?
C02K C02Q H02Q 120.7 . . ?
C02A C02R H02W 108.7 . . ?
C02A C02R H02Z 108.7 . . ?
C02A C02R C02V 114.31(16) . . ?
H02W C02R H02Z 107.6 . . ?
C02V C02R H02W 108.7 . . ?
C02V C02R H02Z 108.7 . . ?
C020 C02S H02 121.2 . . ?
C045 C02S C020 117.59(18) . . ?
C045 C02S H02 121.2 . . ?
N9B C02T S3 179.0(2) . . ?
H02E C02U H02G 107.8 . . ?
C02Z C02U H02E 109.1 . . ?
C02Z C02U H02G 109.1 . . ?
C03C C02U H02E 109.1 . . ?
C03C C02U H02G 109.1 . . ?
C03C C02U C02Z 112.58(16) . . ?
C02R C02V H5 109.3 . . ?
C02R C02V H 109.3 . . ?
H5 C02V H 108.0 . . ?
C03H C02V C02R 111.50(16) . . ?
C03H C02V H5 109.3 . . ?
C03H C02V H 109.3 . . ?
C01V C02W H6 121.3 . . ?
C03T C02W C01V 117.45(18) . . ?
C03T C02W H6 121.3 . . ?
C01M C02X H02X 120.9 . . ?
C02K C02X C01M 118.10(18) . . ?
C02K C02X H02X 120.9 . . ?
C024 C02Y C029 120.77(17) . . ?
C024 C02Y H02Y 119.6 . . ?
C029 C02Y H02Y 119.6 . . ?
C02U C02Z H02H 109.1 . . ?
C02U C02Z H02I 109.1 . . ?
H02H C02Z H02I 107.8 . . ?
C043 C02Z C02U 112.44(16) . . ?
C043 C02Z H02H 109.1 . . ?
C043 C02Z H02I 109.1 . . ?
C02G C030 H03P 109.3 . . ?
C02G C030 H03Q 109.3 . . ?
H03P C030 H03Q 108.0 . . ?
C03B C030 C02G 111.42(15) . . ?
C03B C030 H03P 109.3 . . ?
C03B C030 H03Q 109.3 . . ?
C01J C031 H031 122.0 . . ?
C03A C031 C01J 115.99(19) . . ?
C03A C031 H031 122.0 . . ?
C01L C032 H032 120.9 . . ?
C02C C032 C01L 118.23(17) . . ?
C02C C032 H032 120.9 . . ?
C01U C033 H033 121.8 . . ?
C03V C033 C01U 116.32(18) . . ?
C03V C033 H033 121.8 . . ?
C01T C034 H034 121.5 . . ?
C047 C034 C01T 116.98(19) . . ?
C047 C034 H034 121.5 . . ?
H03R C035 H03S 107.6 . . ?
C03M C035 H03R 108.7 . . ?
C03M C035 H03S 108.7 . . ?
C03S C035 H03R 108.7 . . ?
C03S C035 H03S 108.7 . . ?
C03S C035 C03M 114.40(16) . . ?
C02F C036 H036 119.2 . . ?
C02F C036 C03V 121.62(18) . . ?
C03V C036 H036 119.2 . . ?
C02I C037 H037 119.0 . . ?
C02M C037 C02I 122.08(17) . . ?
C02M C037 H037 119.0 . . ?
C02H C038 H038 118.9 . . ?
C02H C038 C03T 122.28(18) . . ?
C03T C038 H038 118.9 . . ?
N8B C039 S2 179.4(2) . . ?
C031 C03A H03T 119.0 . . ?
C031 C03A C03R 121.98(19) . . ?
C03R C03A H03T 119.0 . . ?
C030 C03B H03U 109.0 . . ?
C030 C03B H03W 109.0 . . ?
C030 C03B C042 113.10(16) . . ?
H03U C03B H03W 107.8 . . ?
C042 C03B H03U 109.0 . . ?
C042 C03B H03W 109.0 . . ?
C02U C03C H03A 108.4 . . ?
C02U C03C H03B 108.4 . . ?
C02U C03C C03F 115.47(16) . . ?
H03A C03C H03B 107.5 . . ?
C03F C03C H03A 108.4 . . ?
C03F C03C H03B 108.4 . . ?
N25 C03D H03C 109.5 . . ?
N25 C03D H03D 109.5 . . ?
N25 C03D C03K 110.92(15) . . ?
H03C C03D H03D 108.0 . . ?
C03K C03D H03C 109.5 . . ?
C03K C03D H03D 109.5 . . ?
N7A C03E S5 179.2(2) . . ?
C02N C03F C03C 111.43(15) . . ?
C02N C03F H03E 109.3 . . ?
C02N C03F H03F 109.3 . . ?
C03C C03F H03E 109.3 . . ?
C03C C03F H03F 109.3 . . ?
H03E C03F H03F 108.0 . . ?
C027 C03G H03G 108.9 . . ?
C027 C03G H03H 108.9 . . ?
H03G C03G H03H 107.7 . . ?
C03U C03G C027 113.55(16) . . ?
C03U C03G H03G 108.9 . . ?
C03U C03G H03H 108.9 . . ?
C02V C03H H03Y 108.7 . . ?
C02V C03H HA 108.7 . . ?
H03Y C03H HA 107.6 . . ?
C03Q C03H C02V 114.31(17) . . ?
C03Q C03H H03Y 108.7 . . ?
C03Q C03H HA 108.7 . . ?
N24 C03I H03Z 109.3 . . ?
N24 C03I HB 109.3 . . ?
N24 C03I C03Y 111.72(16) . . ?
H03Z C03I HB 107.9 . . ?
C03Y C03I H03Z 109.3 . . ?
C03Y C03I HB 109.3 . . ?
N8A C03J S6 179.3(2) . . ?
C03D C03K H03I 108.9 . . ?
C03D C03K H03J 108.9 . . ?
H03I C03K H03J 107.8 . . ?
C04I C03K C03D 113.15(17) . . ?
C04I C03K H03I 108.9 . . ?
C04I C03K H03J 108.9 . . ?
C01O C03L H03L 121.8 . . ?
C040 C03L C01O 116.35(18) . . ?
C040 C03L H03L 121.8 . . ?
N23 C03M C035 112.40(16) . . ?
N23 C03M H03 109.1 . . ?
N23 C03M HC 109.1 . . ?
C035 C03M H03 109.1 . . ?
C035 C03M HC 109.1 . . ?
H03 C03M HC 107.9 . . ?
C02J C03N H03N 121.9 . . ?
C03X C03N C02J 116.26(19) . . ?
C03X C03N H03N 121.9 . . ?
C025 C03O H03O 119.3 . . ?
C025 C03O C040 121.40(19) . . ?
C040 C03O H03O 119.3 . . ?
N10A C03P S8 179.3(2) . . ?
C03H C03Q H7 109.3 . . ?
C03H C03Q HD 109.3 . . ?
C03H C03Q C04J 111.72(19) . . ?
H7 C03Q HD 107.9 . . ?
C04J C03Q H7 109.3 . . ?
C04J C03Q HD 109.3 . . ?
C02P C03R C03A 121.77(19) . . ?
C02P C03R H8 119.1 . . ?
C03A C03R H8 119.1 . . ?
C035 C03S H9 109.1 . . ?
C035 C03S HE 109.1 . . ?
C035 C03S C03Z 112.33(17) . . ?
H9 C03S HE 107.9 . . ?
C03Z C03S H9 109.1 . . ?
C03Z C03S HE 109.1 . . ?
C02W C03T C038 121.22(18) . . ?
C02W C03T H10 119.4 . . ?
C038 C03T H10 119.4 . . ?
C03G C03U H03K 109.1 . . ?
C03G C03U H03M 109.1 . . ?
C03G C03U C04C 112.68(17) . . ?
H03K C03U H03M 107.8 . . ?
C04C C03U H03K 109.1 . . ?
C04C C03U H03M 109.1 . . ?
C033 C03V C036 121.70(18) . . ?
C033 C03V H03V 119.1 . . ?
C036 C03V H03V 119.1 . . ?
N7B C03W S1 179.40(19) . . ?
C03N C03X H03X 119.1 . . ?
C03N C03X C047 121.88(19) . . ?
C047 C03X H03X 119.1 . . ?
C03I C03Y H11 109.3 . . ?
C03I C03Y HF 109.3 . . ?
C03I C03Y C04A 111.57(17) . . ?
H11 C03Y HF 108.0 . . ?
C04A C03Y H11 109.3 . . ?
C04A C03Y HF 109.3 . . ?
C03S C03Z H12 108.7 . . ?
C03S C03Z HG 108.7 . . ?
H12 C03Z HG 107.6 . . ?
C049 C03Z C03S 114.20(17) . . ?
C049 C03Z H12 108.7 . . ?
C049 C03Z HG 108.7 . . ?
C03L C040 C03O 121.96(18) . . ?
C03L C040 H040 119.0 . . ?
C03O C040 H040 119.0 . . ?
N27 C041 H04A 109.2 . . ?
N27 C041 H04B 109.2 . . ?
N27 C041 C04D 111.87(16) . . ?
H04A C041 H04B 107.9 . . ?
C04D C041 H04A 109.2 . . ?
C04D C041 H04B 109.2 . . ?
C03B C042 H13 108.8 . . ?
C03B C042 HH 108.8 . . ?
H13 C042 HH 107.7 . . ?
C04E C042 C03B 113.91(17) . . ?
C04E C042 H13 108.8 . . ?
C04E C042 HH 108.8 . . ?
C02Z C043 H04C 109.5 . . ?
C02Z C043 H04D 109.5 . . ?
C02Z C043 H04E 109.5 . . ?
H04C C043 H04D 109.5 . . ?
H04C C043 H04E 109.5 . . ?
H04D C043 H04E 109.5 . . ?
C045 C044 H044 118.8 . . ?
C048 C044 H044 118.8 . . ?
C048 C044 C045 122.46(19) . . ?
C02S C045 C044 120.8(2) . . ?
C02S C045 H045 119.6 . . ?
C044 C045 H045 119.6 . . ?
H04F C046 H04G 109.5 . . ?
H04F C046 H04H 109.5 . . ?
H04G C046 H04H 109.5 . . ?
C04L C046 H04F 109.5 . . ?
C04L C046 H04G 109.5 . . ?
C04L C046 H04H 109.5 . . ?
C034 C047 C03X 121.9(2) . . ?
C034 C047 H047 119.1 . . ?
C03X C047 H047 119.1 . . ?
C02L C048 H048 121.8 . . ?
C044 C048 C02L 116.49(19) . . ?
C044 C048 H048 121.8 . . ?
C03Z C049 H14 109.0 . . ?
C03Z C049 HI 109.0 . . ?
C03Z C049 C04N 113.0(2) . . ?
H14 C049 HI 107.8 . . ?
C04N C049 H14 109.0 . . ?
C04N C049 HI 109.0 . . ?
C03Y C04A H15 108.6 . . ?
C03Y C04A HJ 108.6 . . ?
H15 C04A HJ 107.6 . . ?
C04F C04A C03Y 114.76(19) . . ?
C04F C04A H15 108.6 . . ?
C04F C04A HJ 108.6 . . ?
C03U C04C H04I 108.5 . . ?
C03U C04C H04J 108.5 . . ?
H04I C04C H04J 107.5 . . ?
C04L C04C C03U 115.14(19) . . ?
C04L C04C H04I 108.5 . . ?
C04L C04C H04J 108.5 . . ?
C041 C04D H04K 109.8 . . ?
C041 C04D H04L 109.8 . . ?
C041 C04D H04M 109.3 . . ?
C041 C04D H04N 109.3 . . ?
C041 C04D C04S 109.57(19) . . ?
C041 C04D C1 111.7(3) . . ?
H04K C04D H04L 108.2 . . ?
H04M C04D H04N 107.9 . . ?
C04S C04D H04K 109.8 . . ?
C04S C04D H04L 109.8 . . ?
C1 C04D H04M 109.3 . . ?
C1 C04D H04N 109.3 . . ?
C042 C04E H16 108.8 . . ?
C042 C04E HK 108.8 . . ?
H16 C04E HK 107.6 . . ?
C04H C04E C042 113.99(19) . . ?
C04H C04E H16 108.8 . . ?
C04H C04E HK 108.8 . . ?
C04A C04F H17 109.2 . . ?
C04A C04F HL 109.2 . . ?
C04A C04F C04Q 111.9(2) . . ?
H17 C04F HL 107.9 . . ?
C04Q C04F H17 109.2 . . ?
C04Q C04F HL 109.2 . . ?
N29 C04G C04O 178.5(3) . . ?
C04E C04H H18 109.5 . . ?
C04E C04H HM 109.5 . . ?
C04E C04H HN 109.5 . . ?
H18 C04H HM 109.5 . . ?
H18 C04H HN 109.5 . . ?
HM C04H HN 109.5 . . ?
C03K C04I H04O 108.5 . . ?
C03K C04I H04P 108.5 . . ?
H04O C04I H04P 107.5 . . ?
C04P C04I C03K 115.07(19) . . ?
C04P C04I H04O 108.5 . . ?
C04P C04I H04P 108.5 . . ?
C03Q C04J H19 109.5 . . ?
C03Q C04J HO 109.5 . . ?
C03Q C04J HP 109.5 . . ?
H19 C04J HO 109.5 . . ?
H19 C04J HP 109.5 . . ?
HO C04J HP 109.5 . . ?
H04Q C04K H04R 106.5 . . ?
H04S C04K H04T 110.6 . . ?
C04M C04K H04Q 106.4 . . ?
C04M C04K H04R 106.4 . . ?
C04M C04K H04S 113.3 . . ?
C04M C04K H04T 113.3 . . ?
C04M C04K C04T 123.7(2) . . ?
C04M C04K C2 91.8(3) . . ?
C04T C04K H04Q 106.4 . . ?
C04T C04K H04R 106.4 . . ?
C2 C04K H04S 113.3 . . ?
C2 C04K H04T 113.3 . . ?
C046 C04L H04U 108.7 . . ?
C046 C04L H04V 108.7 . . ?
C04C C04L C046 114.2(2) . . ?
C04C C04L H04U 108.7 . . ?
C04C C04L H04V 108.7 . . ?
H04U C04L H04V 107.6 . . ?
C04K C04M H04W 109.5 . . ?
C04K C04M H04X 109.5 . . ?
C04K C04M H04Y 109.5 . . ?
H04W C04M H04X 109.5 . . ?
H04W C04M H04Y 109.5 . . ?
H04X C04M H04Y 109.5 . . ?
C049 C04N H20 109.5 . . ?
C049 C04N HQ 109.5 . . ?
C049 C04N HR 109.5 . . ?
H20 C04N HQ 109.5 . . ?
H20 C04N HR 109.5 . . ?
HQ C04N HR 109.5 . . ?
C04G C04O H23 109.5 . . ?
C04G C04O HS 109.5 . . ?
C04G C04O HT 109.5 . . ?
H23 C04O HS 109.5 . . ?
H23 C04O HT 109.5 . . ?
HS C04O HT 109.5 . . ?
C04I C04P H04Z 110.3 . . ?
C04I C04P HU 110.3 . . ?
C04I C04P C04R 107.2(3) . . ?
C04I C04P C3 137.2(6) . . ?
H04Z C04P HU 108.5 . . ?
C04R C04P H04Z 110.3 . . ?
C04R C04P HU 110.3 . . ?
C04F C04Q H21 109.2 . . ?
C04F C04Q HV 109.2 . . ?
H21 C04Q HV 107.9 . . ?
C04U C04Q C04F 112.2(2) . . ?
C04U C04Q H21 109.2 . . ?
C04U C04Q HV 109.2 . . ?
C04P C04R H04 109.9 . . ?
C04P C04R HW 109.9 . . ?
H04 C04R HW 108.3 . . ?
C04V C04R C04P 109.0(3) . . ?
C04V C04R H04 109.9 . . ?
C04V C04R HW 109.9 . . ?
C04D C04S H1 109.5 . . ?
C04D C04S HX 109.5 . . ?
H1 C04S HX 108.1 . . ?
C04T C04S C04D 110.5(2) . . ?
C04T C04S H1 109.5 . . ?
C04T C04S HX 109.5 . . ?
C04K C04T H2 110.1 . . ?
C04K C04T HY 110.1 . . ?
C04S C04T C04K 108.1(2) . . ?
C04S C04T H2 110.1 . . ?
C04S C04T HY 110.1 . . ?
H2 C04T HY 108.4 . . ?
C04Q C04U H22 109.5 . . ?
C04Q C04U HZ 109.5 . . ?
C04Q C04U H24 109.5 . . ?
H22 C04U HZ 109.5 . . ?
H22 C04U H24 109.5 . . ?
HZ C04U H24 109.5 . . ?
C04R C04V H3 109.5 . . ?
C04R C04V H25 109.5 . . ?
C04R C04V H26 109.5 . . ?
H3 C04V H25 109.5 . . ?
H3 C04V H26 109.5 . . ?
H25 C04V H26 109.5 . . ?
C04D C1 H1A 110.6 . . ?
C04D C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 C04D 105.8(4) . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
C04K C2 H2A 111.2 . . ?
C04K C2 H2B 111.2 . . ?
C1 C2 C04K 103.0(4) . . ?
C1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C04P C3 H3A 111.1 . . ?
C04P C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C04W C3 C04P 103.4(9) . . ?
C04W C3 H3A 111.1 . . ?
C04W C3 H3B 111.1 . . ?
C3 C04W H4 109.5 . . ?
C3 C04W H27 109.5 . . ?
C3 C04W H28 109.5 . . ?
H4 C04W H27 109.5 . . ?
H4 C04W H28 109.5 . . ?
H27 C04W H28 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1A N1A C01H N21 -166.21(11) . . . . ?
Co1A N1A C01H C017 13.86(19) . . . . ?
Co1A N1A C01V C01X 160.46(14) . . . . ?
Co1A N1A C01V C02W -22.1(3) . . . . ?
Co1A N2A C017 C01H -5.36(19) . . . . ?
Co1A N2A C017 C028 175.89(13) . . . . ?
Co1A N2A C01P C015 3.63(19) . . . . ?
Co1A N2A C01P C01Z -175.30(13) . . . . ?
Co1A N3A C015 N22 -165.52(11) . . . . ?
Co1A N3A C015 C01P 12.35(19) . . . . ?
Co1A N3A C023 C01J 159.67(13) . . . . ?
Co1A N3A C023 C02P -18.9(3) . . . . ?
Co1A N4A C016 N23 -164.14(12) . . . . ?
Co1A N4A C016 C01L 15.4(2) . . . . ?
Co1A N4A C01S C01Q 157.99(14) . . . . ?
Co1A N4A C01S C02D -21.9(3) . . . . ?
Co1A N5A C01G C01I 2.19(19) . . . . ?
Co1A N5A C01G C01R -175.40(13) . . . . ?
Co1A N5A C01L C016 -5.40(19) . . . . ?
Co1A N5A C01L C032 174.09(13) . . . . ?
Co1A N6A C01I N24 -174.68(11) . . . . ?
Co1A N6A C01I C01G 7.0(2) . . . . ?
Co1A N6A C020 C02L 172.35(14) . . . . ?
Co1A N6A C020 C02S -8.0(3) . . . . ?
Co1B N1B C01B N25 -173.89(11) . . . . ?
Co1B N1B C01B C01K 5.6(2) . . . . ?
Co1B N1B C01E C01C 172.68(13) . . . . ?
Co1B N1B C01E C01Y -6.9(3) . . . . ?
Co1B N2B C01A C018 -9.56(19) . . . . ?
Co1B N2B C01A C024 168.85(13) . . . . ?
Co1B N2B C01K C01B 10.38(19) . . . . ?
Co1B N2B C01K C029 -167.58(14) . . . . ?
Co1B N3B C018 N26 164.28(11) . . . . ?
Co1B N3B C018 C01A -13.5(2) . . . . ?
Co1B N3B C01D C01O -157.32(14) . . . . ?
Co1B N3B C01D C025 20.7(3) . . . . ?
Co1B N4B C019 N28 161.84(11) . . . . ?
Co1B N4B C019 C01M -14.97(19) . . . . ?
Co1B N4B C026 C01U -155.35(14) . . . . ?
Co1B N4B C026 C02F 23.8(3) . . . . ?
Co1B N5B C01M C019 -12.88(18) . . . . ?
Co1B N5B C01M C02X 164.60(13) . . . . ?
Co1B N5B C021 C01F 14.53(18) . . . . ?
Co1B N5B C021 C02Q -165.24(13) . . . . ?
Co1B N6B C01F N27 171.28(11) . . . . ?
Co1B N6B C01F C021 -11.14(19) . . . . ?
Co1B N6B C01T C02J -167.36(14) . . . . ?
Co1B N6B C01T C034 12.7(3) . . . . ?
N1A C01V C01X N21 0.18(19) . . . . ?
N1A C01V C01X C02H 178.07(16) . . . . ?
N1A C01V C02W C03T -176.93(18) . . . . ?
N2A C017 C01H N1A -6.0(2) . . . . ?
N2A C017 C01H N21 174.06(16) . . . . ?
N2A C017 C028 C02B -0.7(3) . . . . ?
N2A C01P C01Z C02B -0.5(3) . . . . ?
N3A C015 C01P N2A -10.5(2) . . . . ?
N3A C015 C01P C01Z 168.30(18) . . . . ?
N3A C023 C02P C03R 178.64(18) . . . . ?
N4A C016 C01L N5A -6.9(2) . . . . ?
N4A C016 C01L C032 173.64(18) . . . . ?
N4A C01S C02D C02I 179.41(18) . . . . ?
N5A C01G C01I N6A -6.0(2) . . . . ?
N5A C01G C01I N24 175.96(17) . . . . ?
N5A C01G C01R C02C 1.8(3) . . . . ?
N5A C01L C032 C02C 0.9(3) . . . . ?
N6A C020 C02L N24 -0.6(2) . . . . ?
N6A C020 C02L C048 177.58(17) . . . . ?
N6A C020 C02S C045 -177.51(18) . . . . ?
N1B C01B C01K N2B -10.3(2) . . . . ?
N1B C01B C01K C029 167.50(18) . . . . ?
N1B C01E C01Y C01N 178.55(18) . . . . ?
N2B C01A C024 C02Y -0.7(3) . . . . ?
N2B C01K C029 C02Y -1.7(3) . . . . ?
N3B C018 C01A N2B 15.2(2) . . . . ?
N3B C018 C01A C024 -163.08(18) . . . . ?
N3B C01D C01O N26 -1.6(2) . . . . ?
N3B C01D C01O C03L 176.72(17) . . . . ?
N3B C01D C025 C03O -175.98(19) . . . . ?
N4B C019 C01M N5B 18.5(2) . . . . ?
N4B C019 C01M C02X -158.80(17) . . . . ?
N4B C026 C02F C036 -178.79(18) . . . . ?
N5B C01M C02X C02K 1.8(3) . . . . ?
N5B C021 C02Q C02K -0.4(3) . . . . ?
N6B C01F C021 N5B -1.6(2) . . . . ?
N6B C01F C021 C02Q 178.12(17) . . . . ?
N6B C01T C02J N27 -0.9(2) . . . . ?
N6B C01T C02J C03N 178.33(17) . . . . ?
N6B C01T C034 C047 -179.43(18) . . . . ?
N26 C018 C01A N2B -162.20(17) . . . . ?
N26 C018 C01A C024 19.5(3) . . . . ?
N26 C01O C03L C040 178.21(19) . . . . ?
N26 C027 C03G C03U 153.39(17) . . . . ?
N25 C01B C01K N2B 169.10(17) . . . . ?
N25 C01B C01K C029 -13.1(3) . . . . ?
N25 C01C C01E N1B 0.1(2) . . . . ?
N25 C01C C01E C01Y 179.66(16) . . . . ?
N25 C01C C01W C022 -178.68(18) . . . . ?
N25 C03D C03K C04I 162.39(17) . . . . ?
N21 C01X C02H C038 176.45(18) . . . . ?
N21 C02A C02R C02V -61.3(2) . . . . ?
N22 C015 C01P N2A 166.91(17) . . . . ?
N22 C015 C01P C01Z -14.3(3) . . . . ?
N22 C01J C023 N3A 0.20(19) . . . . ?
N22 C01J C023 C02P 178.89(16) . . . . ?
N22 C01J C031 C03A -179.05(18) . . . . ?
N22 C02G C030 C03B -169.61(16) . . . . ?
N23 C016 C01L N5A 172.47(17) . . . . ?
N23 C016 C01L C032 -7.0(3) . . . . ?
N23 C01Q C01S N4A -0.3(2) . . . . ?
N23 C01Q C01S C02D 179.54(16) . . . . ?
N23 C01Q C02M C037 -179.03(19) . . . . ?
N28 C019 C01M N5B -157.81(16) . . . . ?
N28 C019 C01M C02X 24.9(3) . . . . ?
N28 C01U C026 N4B 0.45(19) . . . . ?
N28 C01U C026 C02F -178.77(15) . . . . ?
N28 C01U C033 C03V 178.30(18) . . . . ?
N28 C02N C03F C03C -173.52(16) . . . . ?
N27 C01F C021 N5B 175.52(16) . . . . ?
N27 C01F C021 C02Q -4.7(3) . . . . ?
N27 C02J C03N C03X -179.77(19) . . . . ?
N27 C041 C04D C04S -171.7(2) . . . . ?
N27 C041 C04D C1 146.9(3) . . . . ?
N24 C02L C048 C044 178.4(2) . . . . ?
N24 C03I C03Y C04A -172.21(17) . . . . ?
C015 N3A C023 C01J 0.54(19) . . . . ?
C015 N3A C023 C02P -177.99(18) . . . . ?
C015 N22 C01J C023 -0.85(18) . . . . ?
C015 N22 C01J C031 179.10(18) . . . . ?
C015 N22 C02G C030 -69.9(2) . . . . ?
C015 C01P C01Z C02B -179.22(18) . . . . ?
C016 N4A C01S C01Q 0.51(19) . . . . ?
C016 N4A C01S C02D -179.35(18) . . . . ?
C016 N23 C01Q C01S 0.03(19) . . . . ?
C016 N23 C01Q C02M 179.90(19) . . . . ?
C016 N23 C03M C035 -71.4(2) . . . . ?
C016 C01L C032 C02C -179.70(18) . . . . ?
C017 N2A C01P C015 179.05(15) . . . . ?
C017 N2A C01P C01Z 0.1(3) . . . . ?
C017 C028 C02B C01Z 0.3(3) . . . . ?
C018 N3B C01D C01O 0.7(2) . . . . ?
C018 N3B C01D C025 178.8(2) . . . . ?
C018 N26 C01O C01D 1.82(19) . . . . ?
C018 N26 C01O C03L -176.3(2) . . . . ?
C018 N26 C027 C03G 67.3(2) . . . . ?
C018 C01A C024 C02Y 177.38(18) . . . . ?
C019 N4B C026 C01U 0.12(19) . . . . ?
C019 N4B C026 C02F 179.23(18) . . . . ?
C019 N28 C01U C026 -0.82(18) . . . . ?
C019 N28 C01U C033 -178.67(18) . . . . ?
C019 N28 C02N C03F -107.7(2) . . . . ?
C019 C01M C02X C02K 178.81(17) . . . . ?
C01A N2B C01K C01B -178.55(15) . . . . ?
C01A N2B C01K C029 3.5(3) . . . . ?
C01A C024 C02Y C029 2.5(3) . . . . ?
C01B N1B C01E C01C -0.73(19) . . . . ?
C01B N1B C01E C01Y 179.73(18) . . . . ?
C01B N25 C01C C01E 0.59(19) . . . . ?
C01B N25 C01C C01W 178.48(19) . . . . ?
C01B N25 C03D C03K 89.2(2) . . . . ?
C01B C01K C029 C02Y -179.24(18) . . . . ?
C01C N25 C01B N1B -1.1(2) . . . . ?
C01C N25 C01B C01K 179.50(17) . . . . ?
C01C N25 C03D C03K -87.8(2) . . . . ?
C01C C01E C01Y C01N -0.9(3) . . . . ?
C01C C01W C022 C01N 0.1(3) . . . . ?
C01D N3B C018 N26 0.5(2) . . . . ?
C01D N3B C018 C01A -177.33(15) . . . . ?
C01D C01O C03L C040 0.4(3) . . . . ?
C01D C025 C03O C040 -1.1(3) . . . . ?
C01E N1B C01B N25 1.1(2) . . . . ?
C01E N1B C01B C01K -179.38(15) . . . . ?
C01E C01C C01W C022 -1.1(3) . . . . ?
C01F N6B C01T C02J 0.68(19) . . . . ?
C01F N6B C01T C034 -179.22(19) . . . . ?
C01F N27 C02J C01T 0.74(19) . . . . ?
C01F N27 C02J C03N -178.39(19) . . . . ?
C01F N27 C041 C04D 79.0(3) . . . . ?
C01F C021 C02Q C02K 179.83(17) . . . . ?
C01G N5A C01L C016 -179.72(15) . . . . ?
C01G N5A C01L C032 -0.2(3) . . . . ?
C01G C01R C02C C032 -1.0(3) . . . . ?
C01H N1A C01V C01X -0.09(19) . . . . ?
C01H N1A C01V C02W 177.40(18) . . . . ?
C01H N21 C01X C01V -0.20(18) . . . . ?
C01H N21 C01X C02H -177.80(19) . . . . ?
C01H N21 C02A C02R -69.5(2) . . . . ?
C01H C017 C028 C02B -179.16(17) . . . . ?
C01I N6A C020 C02L 1.0(2) . . . . ?
C01I N6A C020 C02S -179.41(19) . . . . ?
C01I N24 C02L C020 0.0(2) . . . . ?
C01I N24 C02L C048 -177.9(2) . . . . ?
C01I N24 C03I C03Y -71.1(3) . . . . ?
C01I C01G C01R C02C -175.39(18) . . . . ?
C01J N22 C015 N3A 1.26(19) . . . . ?
C01J N22 C015 C01P -176.30(17) . . . . ?
C01J N22 C02G C030 94.8(2) . . . . ?
C01J C023 C02P C03R 0.3(3) . . . . ?
C01J C031 C03A C03R 0.0(3) . . . . ?
C01K N2B C01A C018 179.35(15) . . . . ?
C01K N2B C01A C024 -2.2(3) . . . . ?
C01K C029 C02Y C024 -1.3(3) . . . . ?
C01L N5A C01G C01I 176.47(15) . . . . ?
C01L N5A C01G C01R -1.1(3) . . . . ?
C01M N5B C021 C01F -177.25(15) . . . . ?
C01M N5B C021 C02Q 3.0(2) . . . . ?
C01O N26 C018 N3B -1.5(2) . . . . ?
C01O N26 C018 C01A 176.06(17) . . . . ?
C01O N26 C027 C03G -100.37(19) . . . . ?
C01O C01D C025 C03O 1.9(3) . . . . ?
C01O C03L C040 C03O 0.4(3) . . . . ?
C01P N2A C017 C01H 179.22(15) . . . . ?
C01P N2A C017 C028 0.5(3) . . . . ?
C01P C01Z C02B C028 0.3(3) . . . . ?
C01Q N23 C016 N4A 0.3(2) . . . . ?
C01Q N23 C016 C01L -179.12(17) . . . . ?
C01Q N23 C03M C035 99.8(2) . . . . ?
C01Q C01S C02D C02I -0.4(3) . . . . ?
C01Q C02M C037 C02I -0.6(3) . . . . ?
C01R C01G C01I N6A 171.38(18) . . . . ?
C01R C01G C01I N24 -6.7(3) . . . . ?
C01R C02C C032 C01L -0.3(3) . . . . ?
C01S N4A C016 N23 -0.5(2) . . . . ?
C01S N4A C016 C01L 178.99(15) . . . . ?
C01S C01Q C02M C037 0.8(3) . . . . ?
C01S C02D C02I C037 0.7(3) . . . . ?
C01T N6B C01F N27 -0.2(2) . . . . ?
C01T N6B C01F C021 177.38(15) . . . . ?
C01T C02J C03N C03X 1.2(3) . . . . ?
C01T C034 C047 C03X 0.8(3) . . . . ?
C01U N28 C019 N4B 0.97(19) . . . . ?
C01U N28 C019 C01M 177.46(16) . . . . ?
C01U N28 C02N C03F 85.2(2) . . . . ?
C01U C026 C02F C036 0.2(3) . . . . ?
C01U C033 C03V C036 -0.4(3) . . . . ?
C01V N1A C01H N21 -0.05(19) . . . . ?
C01V N1A C01H C017 -179.98(15) . . . . ?
C01V C01X C02H C038 -0.8(3) . . . . ?
C01V C02W C03T C038 -0.4(3) . . . . ?
C01W C01C C01E N1B -178.08(16) . . . . ?
C01W C01C C01E C01Y 1.5(3) . . . . ?
C01X N21 C01H N1A 0.2(2) . . . . ?
C01X N21 C01H C017 -179.91(17) . . . . ?
C01X N21 C02A C02R 103.92(19) . . . . ?
C01X C01V C02W C03T 0.3(3) . . . . ?
C01X C02H C038 C03T 0.8(3) . . . . ?
C01Y C01N C022 C01W 0.4(3) . . . . ?
C020 N6A C01I N24 -1.0(2) . . . . ?
C020 N6A C01I C01G -179.34(15) . . . . ?
C020 C02L C048 C044 0.7(3) . . . . ?
C020 C02S C045 C044 -0.8(3) . . . . ?
C021 N5B C01M C019 178.83(15) . . . . ?
C021 N5B C01M C02X -3.7(3) . . . . ?
C022 C01N C01Y C01E 0.0(3) . . . . ?
C023 N3A C015 N22 -1.13(19) . . . . ?
C023 N3A C015 C01P 176.74(15) . . . . ?
C023 C01J C031 C03A 0.9(3) . . . . ?
C023 C02P C03R C03A 0.6(3) . . . . ?
C025 C01D C01O N26 -179.88(17) . . . . ?
C025 C01D C01O C03L -1.6(3) . . . . ?
C025 C03O C040 C03L -0.1(3) . . . . ?
C026 N4B C019 N28 -0.68(19) . . . . ?
C026 N4B C019 C01M -177.48(15) . . . . ?
C026 C01U C033 C03V 0.8(3) . . . . ?
C026 C02F C036 C03V 0.1(3) . . . . ?
C027 N26 C018 N3B -170.74(17) . . . . ?
C027 N26 C018 C01A 6.8(3) . . . . ?
C027 N26 C01O C01D 171.98(15) . . . . ?
C027 N26 C01O C03L -6.1(3) . . . . ?
C027 C03G C03U C04C -176.78(18) . . . . ?
C028 C017 C01H N1A 172.62(17) . . . . ?
C028 C017 C01H N21 -7.3(3) . . . . ?
C02A N21 C01H N1A 174.52(16) . . . . ?
C02A N21 C01H C017 -5.6(3) . . . . ?
C02A N21 C01X C01V -174.91(16) . . . . ?
C02A N21 C01X C02H 7.5(3) . . . . ?
C02A C02R C02V C03H -170.76(16) . . . . ?
C02D C02I C037 C02M -0.2(3) . . . . ?
C02F C036 C03V C033 0.0(3) . . . . ?
C02G N22 C015 N3A 167.87(16) . . . . ?
C02G N22 C015 C01P -9.7(3) . . . . ?
C02G N22 C01J C023 -168.54(15) . . . . ?
C02G N22 C01J C031 11.4(3) . . . . ?
C02G C030 C03B C042 -177.75(17) . . . . ?
C02H C038 C03T C02W -0.2(3) . . . . ?
C02J N27 C01F N6B -0.3(2) . . . . ?
C02J N27 C01F C021 -177.62(17) . . . . ?
C02J N27 C041 C04D -94.1(2) . . . . ?
C02J C01T C034 C047 0.7(3) . . . . ?
C02J C03N C03X C047 0.3(3) . . . . ?
C02L N24 C01I N6A 0.6(2) . . . . ?
C02L N24 C01I C01G 178.71(18) . . . . ?
C02L N24 C03I C03Y 98.5(2) . . . . ?
C02L C020 C02S C045 2.1(3) . . . . ?
C02M C01Q C01S N4A 179.77(16) . . . . ?
C02M C01Q C01S C02D -0.4(3) . . . . ?
C02N N28 C019 N4B -167.85(16) . . . . ?
C02N N28 C019 C01M 8.6(3) . . . . ?
C02N N28 C01U C026 168.88(15) . . . . ?
C02N N28 C01U C033 -9.0(3) . . . . ?
C02Q C02K C02X C01M 0.8(3) . . . . ?
C02R C02V C03H C03Q -177.08(17) . . . . ?
C02S C020 C02L N24 179.70(17) . . . . ?
C02S C020 C02L C048 -2.1(3) . . . . ?
C02U C03C C03F C02N -73.7(2) . . . . ?
C02V C03H C03Q C04J -177.51(18) . . . . ?
C02W C01V C01X N21 -177.58(16) . . . . ?
C02W C01V C01X C02H 0.3(3) . . . . ?
C02X C02K C02Q C021 -1.4(3) . . . . ?
C02Z C02U C03C C03F -179.75(15) . . . . ?
C030 C03B C042 C04E -179.16(19) . . . . ?
C031 C01J C023 N3A -179.76(16) . . . . ?
C031 C01J C023 C02P -1.1(3) . . . . ?
C031 C03A C03R C02P -0.8(3) . . . . ?
C033 C01U C026 N4B 178.51(16) . . . . ?
C033 C01U C026 C02F -0.7(3) . . . . ?
C034 C01T C02J N27 179.02(16) . . . . ?
C034 C01T C02J C03N -1.8(3) . . . . ?
C035 C03S C03Z C049 -178.94(18) . . . . ?
C03B C042 C04E C04H -57.3(3) . . . . ?
C03C C02U C02Z C043 170.85(16) . . . . ?
C03D N25 C01B N1B -178.54(17) . . . . ?
C03D N25 C01B C01K 2.1(3) . . . . ?
C03D N25 C01C C01E 178.25(16) . . . . ?
C03D N25 C01C C01W -3.9(3) . . . . ?
C03D C03K C04I C04P 63.8(3) . . . . ?
C03G C03U C04C C04L 170.5(2) . . . . ?
C03I N24 C01I N6A 171.54(18) . . . . ?
C03I N24 C01I C01G -10.3(3) . . . . ?
C03I N24 C02L C020 -171.66(16) . . . . ?
C03I N24 C02L C048 10.4(3) . . . . ?
C03I C03Y C04A C04F 72.1(3) . . . . ?
C03K C04I C04P C04R 173.8(2) . . . . ?
C03K C04I C04P C3 -176.5(7) . . . . ?
C03M N23 C016 N4A 172.73(17) . . . . ?
C03M N23 C016 C01L -6.7(3) . . . . ?
C03M N23 C01Q C01S -172.95(16) . . . . ?
C03M N23 C01Q C02M 6.9(3) . . . . ?
C03M C035 C03S C03Z -170.05(17) . . . . ?
C03N C03X C047 C034 -1.4(3) . . . . ?
C03S C035 C03M N23 -59.4(2) . . . . ?
C03S C03Z C049 C04N -176.45(19) . . . . ?
C03U C04C C04L C046 -173.9(2) . . . . ?
C03Y C04A C04F C04Q -176.8(2) . . . . ?
C041 N27 C01F N6B -174.34(17) . . . . ?
C041 N27 C01F C021 8.4(3) . . . . ?
C041 N27 C02J C01T 175.27(16) . . . . ?
C041 N27 C02J C03N -3.9(3) . . . . ?
C041 C04D C04S C04T -77.5(3) . . . . ?
C041 C04D C1 C2 61.8(4) . . . . ?
C045 C044 C048 C02L 0.6(3) . . . . ?
C048 C044 C045 C02S -0.6(3) . . . . ?
C04A C04F C04Q C04U -177.6(3) . . . . ?
C04D C04S C04T C04K -179.7(2) . . . . ?
C04D C1 C2 C04K 170.6(3) . . . . ?
C04I C04P C04R C04V 171.8(3) . . . . ?
C04I C04P C3 C04W -57.2(11) . . . . ?
C04M C04K C04T C04S -75.6(3) . . . . ?
C04M C04K C2 C1 173.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
