# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_Co-D5h-nanotube
_database_code_depnum_ccdc_archive 'CCDC 1567196'
_audit_update_record             
;
2017-08-05 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H171 Co10 N42 O38'
_chemical_formula_weight         3327.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.249(3)
_cell_length_b                   28.481(5)
_cell_length_c                   31.388(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.584(3)
_cell_angle_gamma                90
_cell_volume                     15285(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.02

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             6892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.940
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    1.140
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100663
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.430
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33718
_reflns_number_gt                18833
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1727P)²] 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         33718
_refine_ls_number_parameters     1718
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2764
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.032
_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
Co9 Co 0.12704(4) 0.43108(2) 0.75073(2) 0.03518(18) Uani 1 1 d . . . . .
Co3 Co 0.71816(4) 0.70599(2) 0.49989(2) 0.03725(18) Uani 1 1 d . . . . .
Co2 Co 0.92784(4) 0.82686(2) 0.52999(2) 0.03766(18) Uani 1 1 d . . . . .
Co10 Co -0.06901(4) 0.52916(3) 0.80526(3) 0.0429(2) Uani 1 1 d . U . . .
Co6 Co 0.64752(4) 0.56425(3) 0.77589(3) 0.04077(19) Uani 1 1 d . . . . .
Co1 Co 1.20125(4) 0.83007(3) 0.49725(3) 0.0465(2) Uani 1 1 d . . . . .
Co5 Co 0.65499(5) 0.67148(3) 0.64753(3) 0.0483(2) Uani 1 1 d . . . . .
Co7 Co 0.35496(4) 0.53941(3) 0.75233(3) 0.0464(2) Uani 1 1 d . . . . .
Co8 Co 0.20798(5) 0.31854(3) 0.64618(3) 0.0502(2) Uani 1 1 d . . . . .
Co4 Co 0.47488(5) 0.79725(4) 0.46543(3) 0.0626(3) Uani 1 1 d . . . . .
O1 O 0.9893(2) 0.75776(14) 0.52174(15) 0.0535(10) Uani 1 1 d . . . . .
N42 N 0.9083(3) 0.80868(17) 0.46182(16) 0.0447(11) Uani 1 1 d . . . . .
O2 O 0.9821(2) 0.80059(15) 0.59574(14) 0.0536(10) Uani 1 1 d . . . . .
C13 C 0.6521(3) 0.6104(2) 0.7332(2) 0.0456(13) Uani 1 1 d . . . . .
N6 N 1.0399(3) 0.85190(16) 0.52112(17) 0.0462(11) Uani 1 1 d . . . . .
N17 N 0.4706(3) 0.56504(16) 0.76074(17) 0.0466(12) Uani 1 1 d . . . . .
N22 N 0.0363(3) 0.49457(17) 0.80309(17) 0.0481(12) Uani 1 1 d . . . . .
C18 C 0.5362(3) 0.56574(19) 0.76591(19) 0.0414(12) Uani 1 1 d . . . . .
N41 N 0.8560(2) 0.88025(15) 0.49777(15) 0.0406(10) Uani 1 1 d . . . . .
C20 C 0.0724(3) 0.47132(19) 0.78346(18) 0.0398(12) Uani 1 1 d . . . . .
C6 C 1.1008(3) 0.84364(19) 0.5125(2) 0.0451(13) Uani 1 1 d . . . . .
N7 N 0.8283(3) 0.78414(17) 0.53642(16) 0.0459(11) Uani 1 1 d . . . . .
C9 C 0.7562(3) 0.71111(19) 0.4455(2) 0.0426(13) Uani 1 1 d . . . . .
C11 C 0.6767(3) 0.70105(19) 0.5527(2) 0.0430(13) Uani 1 1 d . . . . .
C28 C 0.8614(3) 0.8334(2) 0.4368(2) 0.0476(14) Uani 1 1 d . . . . .
N10 N 0.6517(3) 0.69691(18) 0.58472(18) 0.0536(13) Uani 1 1 d . . . . .
N40 N 0.9135(3) 0.88150(17) 0.57690(15) 0.0436(11) Uani 1 1 d . . . . .
C32 C 1.0027(4) 0.7305(2) 0.5593(3) 0.069(2) Uani 1 1 d . . . . .
H14A H 1.0400 0.7048 0.5558 0.082 Uiso 1 1 calc R U . . .
H14B H 0.9532 0.7167 0.5663 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7858(3) 0.7551(2) 0.52330(18) 0.0415(13) Uani 1 1 d . . . . .
C22 C 0.1909(3) 0.41257(19) 0.8015(2) 0.0424(13) Uani 1 1 d . . . . .
O6 O 0.5208(3) 0.67227(19) 0.63897(18) 0.0750(15) Uani 1 1 d . . . . .
C12 C 0.6394(3) 0.7493(2) 0.4807(2) 0.0480(14) Uani 1 1 d . . . . .
C14 C 0.6494(3) 0.6105(2) 0.8193(2) 0.0464(14) Uani 1 1 d . . . . .
O8 O 0.4027(3) 0.48164(17) 0.71209(19) 0.0724(14) Uani 1 1 d . . . . .
N18 N 0.2485(3) 0.50517(18) 0.73806(19) 0.0549(13) Uani 1 1 d . . . . .
N12 N 0.6536(3) 0.63627(19) 0.70516(18) 0.0557(13) Uani 1 1 d . . . . .
C19 C 0.2011(3) 0.4784(2) 0.74255(19) 0.0425(13) Uani 1 1 d . . . . .
C8 C 0.7940(4) 0.6599(2) 0.5171(2) 0.0533(15) Uani 1 1 d . . . . .
N35 N 0.7552(3) 0.71419(19) 0.66419(17) 0.0549(13) Uani 1 1 d . . . . .
C31 C 0.9622(4) 0.7336(2) 0.4838(2) 0.0595(17) Uani 1 1 d . . . . .
H13A H 0.9119 0.7178 0.4865 0.071 Uiso 1 1 calc R U . . .
H13B H 1.0006 0.7094 0.4778 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7576(3) 0.5638(2) 0.7872(2) 0.0511(15) Uani 1 1 d . . . . .
O7 O 0.3519(3) 0.5652(2) 0.68248(19) 0.0781(15) Uani 1 1 d . . . . .
C21 C 0.1783(3) 0.3880(2) 0.71947(19) 0.0464(13) Uani 1 1 d . . . . .
C94 C -0.1466(5) 0.4853(4) 0.7188(3) 0.093(3) Uani 1 1 d . . . . .
H94A H -0.1976 0.5016 0.7171 0.111 Uiso 1 1 calc R U . . .
H94B H -0.1408 0.4738 0.6897 0.111 Uiso 1 1 calc R U . . .
C23 C 0.0511(3) 0.3838(2) 0.7588(2) 0.0500(14) Uani 1 1 d . . . . .
N11 N 0.5895(3) 0.7738(2) 0.4698(2) 0.0723(18) Uani 1 1 d . . . . .
C3 C 1.1897(4) 0.7653(3) 0.5065(3) 0.067(2) Uani 1 1 d . . . . .
C16 C 0.6432(4) 0.5157(3) 0.8172(3) 0.068(2) Uani 1 1 d . . . . .
N32 N 0.3922(3) 0.4822(2) 0.7948(3) 0.0720(18) Uani 1 1 d . . . . .
N23 N 0.2080(3) 0.36155(19) 0.69922(19) 0.0612(14) Uani 1 1 d . . . . .
C36 C 0.8720(3) 0.91768(19) 0.56553(19) 0.0423(13) Uani 1 1 d . . . . .
N29 N -0.1354(3) 0.4648(3) 0.7843(3) 0.088(3) Uani 1 1 d . . . . .
N28 N -0.0970(3) 0.4948(2) 0.8597(2) 0.0632(16) Uani 1 1 d . . . . .
C5 C 1.1614(4) 0.8202(2) 0.4389(3) 0.0580(17) Uani 1 1 d . . . . .
N31 N 0.3283(3) 0.5582(3) 0.8137(2) 0.0723(18) Uani 1 1 d . . . . .
O5 O 0.6109(3) 0.60239(17) 0.61706(17) 0.0701(13) Uani 1 1 d . . . . .
O12 O -0.0809(4) 0.5209(3) 0.7328(2) 0.123(3) Uani 1 1 d . U . . .
N36 N 0.7573(4) 0.63081(19) 0.63553(19) 0.0642(15) Uani 1 1 d . . . . .
C24 C 0.0664(3) 0.4517(2) 0.6990(2) 0.0446(13) Uani 1 1 d . . . . .
C10 C 0.6505(4) 0.6568(2) 0.4781(2) 0.0550(16) Uani 1 1 d . . . . .
N37 N 0.4598(3) 0.7984(3) 0.3976(2) 0.080(2) Uani 1 1 d . . . . .
C1 C 1.3013(4) 0.8204(2) 0.4813(2) 0.0608(18) Uani 1 1 d . . . . .
N33 N 0.2985(3) 0.6081(2) 0.7459(3) 0.0740(19) Uani 1 1 d . . . . .
C38 C 0.8347(3) 0.91668(19) 0.5197(2) 0.0438(13) Uani 1 1 d . . . . .
O11 O -0.0109(4) 0.5921(2) 0.7766(3) 0.127(3) Uani 1 1 d . . . . .
N19 N 0.2298(3) 0.4010(2) 0.83232(19) 0.0593(14) Uani 1 1 d . . . . .
N24 N 0.2230(3) 0.28716(18) 0.58709(18) 0.0531(13) Uani 1 1 d . . . . .
C39 C 0.7832(4) 0.9501(2) 0.5013(2) 0.0582(17) Uani 1 1 d . . . . .
H21 H 0.7692 0.9765 0.5171 0.070 Uiso 1 1 calc R U . . .
N25 N 0.2285(5) 0.2535(2) 0.6864(2) 0.083(2) Uani 1 1 d . . . . .
C67 C 0.8235(4) 0.6514(3) 0.6393(2) 0.0649(18) Uani 1 1 d . . . . .
O10 O 0.3374(3) 0.3084(3) 0.6684(2) 0.107(2) Uani 1 1 d . . . . .
C27 C 0.8283(3) 0.8743(2) 0.45740(19) 0.0456(13) Uani 1 1 d . . . . .
C50 C 0.4284(6) 0.6909(4) 0.4768(4) 0.107(4) Uani 1 1 d . . . . .
H38A H 0.4777 0.6728 0.4813 0.129 Uiso 1 1 calc R U . . .
H38B H 0.3853 0.6689 0.4670 0.129 Uiso 1 1 calc R U . . .
C4 C 1.2145(4) 0.8951(3) 0.4878(3) 0.069(2) Uani 1 1 d . . . . .
C26 C 0.7749(4) 0.9051(2) 0.4367(2) 0.0656(18) Uani 1 1 d . . . . .
H8 H 0.7536 0.9000 0.4076 0.079 Uiso 1 1 calc R U . . .
N20 N 0.0048(3) 0.3570(2) 0.7641(2) 0.0712(17) Uani 1 1 d . . . . .
N16 N 0.6523(3) 0.6383(2) 0.8462(2) 0.0641(15) Uani 1 1 d . . . . .
N30 N -0.0162(4) 0.5706(3) 0.8572(3) 0.088(2) Uani 1 1 d . . . . .
C68 C 0.8237(4) 0.6982(3) 0.6569(2) 0.0670(19) Uani 1 1 d . . . . .
C30 C 0.9515(4) 0.7686(2) 0.4483(2) 0.0557(16) Uani 1 1 d . . . . .
H12A H 1.0031 0.7790 0.4413 0.067 Uiso 1 1 calc R U . . .
H12B H 0.9223 0.7543 0.4223 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6484(4) 0.5168(3) 0.7334(3) 0.071(2) Uani 1 1 d . . . . .
N21 N 0.0326(4) 0.4643(2) 0.6675(2) 0.0748(17) Uani 1 1 d . . . . .
C102 C 0.0978(5) 0.2536(3) 0.6851(3) 0.068(2) Uani 1 1 d . . . . .
N34 N 0.6159(4) 0.7356(2) 0.67607(19) 0.0647(15) Uani 1 1 d . . . . .
C35 C 0.9512(4) 0.8751(3) 0.6213(2) 0.0601(17) Uani 1 1 d . . . . .
H17A H 0.9122 0.8644 0.6397 0.072 Uiso 1 1 calc R U . . .
H17B H 0.9735 0.9053 0.6328 0.072 Uiso 1 1 calc R U . . .
C34 C 1.0148(4) 0.8393(3) 0.6217(2) 0.0639(18) Uani 1 1 d . . . . .
H16A H 1.0601 0.8527 0.6095 0.077 Uiso 1 1 calc R U . . .
H16B H 1.0325 0.8287 0.6514 0.077 Uiso 1 1 calc R U . . .
N38 N 0.4334(4) 0.7263(3) 0.4441(3) 0.094(3) Uani 1 1 d . . . . .
N9 N 0.6097(4) 0.6276(2) 0.4661(3) 0.089(2) Uani 1 1 d . . . . .
N26 N 0.0972(4) 0.2899(3) 0.6586(3) 0.085(2) Uani 1 1 d . . . . .
C92 C -0.0011(8) 0.5807(4) 0.7290(3) 0.116(4) Uani 1 1 d . . . . .
H92A H 0.0059 0.6101 0.7132 0.139 Uiso 1 1 calc R U . . .
H92B H 0.0459 0.5609 0.7281 0.139 Uiso 1 1 calc R U . . .
C57 C 0.7459(5) 0.7576(2) 0.6817(2) 0.0654(19) Uani 1 1 d . . . . .
C33 C 1.0361(4) 0.7634(2) 0.5938(3) 0.0663(19) Uani 1 1 d . . . . .
H15A H 1.0449 0.7468 0.6218 0.080 Uiso 1 1 calc R U . . .
H15B H 1.0868 0.7759 0.5874 0.080 Uiso 1 1 calc R U . . .
N39 N 0.5074(4) 0.8667(3) 0.4461(3) 0.084(2) Uani 1 1 d . . . . .
N14 N 0.6495(4) 0.4887(3) 0.7064(3) 0.104(3) Uani 1 1 d . . . . .
C72 C 0.2929(4) 0.6013(4) 0.8167(4) 0.092(3) Uani 1 1 d . . . . .
C2 C 1.2455(4) 0.8356(3) 0.5555(3) 0.0663(19) Uani 1 1 d . . . . .
N8 N 0.8401(4) 0.6311(2) 0.5254(2) 0.088(2) Uani 1 1 d . . . . .
C49 C 0.4142(7) 0.7129(5) 0.5177(5) 0.143(6) Uani 1 1 d . . . . .
H37A H 0.3599 0.7249 0.5157 0.172 Uiso 1 1 calc R U . . .
H37B H 0.4229 0.6900 0.5416 0.172 Uiso 1 1 calc R U . . .
C29 C 0.8390(5) 0.8258(3) 0.3895(3) 0.076(2) Uani 1 1 d . . . . .
C25 C 0.7527(4) 0.9435(2) 0.4586(3) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.7166 0.9655 0.4446 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4655(5) 0.8394(5) 0.3328(4) 0.103(4) Uani 1 1 d . . . . .
H29 H 0.4776 0.8670 0.3181 0.123 Uiso 1 1 calc R U . . .
C80 C 0.4227(6) 0.4410(3) 0.7765(4) 0.107(4) Uani 1 1 d . . . . .
H74A H 0.3798 0.4183 0.7684 0.128 Uiso 1 1 calc R U . . .
H74B H 0.4621 0.4260 0.7979 0.128 Uiso 1 1 calc R U . . .
C66 C 0.8983(5) 0.6321(4) 0.6274(3) 0.097(3) Uani 1 1 d . . . . .
H55A H 0.8971 0.5977 0.6286 0.145 Uiso 1 1 calc R U . . .
H55B H 0.9422 0.6438 0.6475 0.145 Uiso 1 1 calc R U . . .
H55C H 0.9045 0.6421 0.5982 0.145 Uiso 1 1 calc R U . . .
C83 C 0.3453(5) 0.5292(4) 0.8454(3) 0.090(3) Uani 1 1 d . . . . .
C53 C 0.4363(4) 0.7587(4) 0.3771(3) 0.073(2) Uani 1 1 d . . . . .
C43 C 0.5028(4) 0.8770(3) 0.4058(4) 0.083(3) Uani 1 1 d . . . . .
C59 C 0.6645(5) 0.7681(2) 0.6864(3) 0.072(2) Uani 1 1 d . . . . .
C65 C 0.7417(5) 0.5832(3) 0.6193(3) 0.091(3) Uani 1 1 d . . . . .
H53A H 0.7421 0.5611 0.6436 0.109 Uiso 1 1 calc R U . . .
H53B H 0.7827 0.5735 0.6019 0.109 Uiso 1 1 calc R U . . .
C37 C 0.8585(4) 0.9585(2) 0.5936(2) 0.0660(19) Uani 1 1 d . . . . .
H19A H 0.8097 0.9538 0.6059 0.099 Uiso 1 1 calc R U . . .
H19B H 0.8547 0.9874 0.5764 0.099 Uiso 1 1 calc R U . . .
H19C H 0.9021 0.9612 0.6168 0.099 Uiso 1 1 calc R U . . .
C40 C 0.4395(6) 0.8021(5) 0.3124(3) 0.101(3) Uani 1 1 d . . . . .
H28 H 0.4295 0.8031 0.2819 0.122 Uiso 1 1 calc R U . . .
C99 C -0.1612(8) 0.4336(5) 0.8926(5) 0.135(5) Uani 1 1 d D U . . .
H99 H -0.1942 0.4068 0.8908 0.163 Uiso 1 1 calc R U . . .
C62 C 0.4858(5) 0.6294(3) 0.6276(3) 0.094(3) Uani 1 1 d . . . . .
H50A H 0.4310 0.6342 0.6145 0.112 Uiso 1 1 calc R U . . .
H50B H 0.4858 0.6094 0.6534 0.112 Uiso 1 1 calc R U . . .
N5 N 1.1832(5) 0.7255(3) 0.5119(3) 0.107(3) Uani 1 1 d . . . . .
C97 C -0.1620(5) 0.4416(3) 0.8147(6) 0.127(6) Uani 1 1 d . . . . .
C61 C 0.4924(5) 0.6950(3) 0.6718(3) 0.092(3) Uani 1 1 d . . . . .
H49A H 0.5008 0.6757 0.6982 0.110 Uiso 1 1 calc R U . . .
H49B H 0.4355 0.7005 0.6644 0.110 Uiso 1 1 calc R U . . .
C79 C 0.4582(4) 0.4537(3) 0.7388(4) 0.094(3) Uani 1 1 d . . . . .
H73A H 0.5070 0.4717 0.7472 0.113 Uiso 1 1 calc R U . . .
H73B H 0.4712 0.4251 0.7232 0.113 Uiso 1 1 calc R U . . .
C89 C -0.0198(5) 0.5590(4) 0.8925(4) 0.084(3) Uani 1 1 d . . . . .
C55 C 0.8806(7) 0.7693(4) 0.6881(4) 0.109(3) Uani 1 1 d . . . . .
H43 H 0.9251 0.7880 0.6979 0.131 Uiso 1 1 calc R U . . .
N15 N 0.6380(4) 0.4858(3) 0.8415(3) 0.101(3) Uani 1 1 d . . . . .
C60 C 0.5356(5) 0.7426(3) 0.6794(3) 0.085(2) Uani 1 1 d . . . . .
H48A H 0.5131 0.7658 0.6577 0.102 Uiso 1 1 calc R U . . .
H48B H 0.5294 0.7548 0.7083 0.102 Uiso 1 1 calc R U . . .
C78 C 0.4286(6) 0.4997(3) 0.6737(3) 0.090(3) Uani 1 1 d . . . . .
H72A H 0.4401 0.4738 0.6544 0.109 Uiso 1 1 calc R U . . .
H72B H 0.4762 0.5191 0.6807 0.109 Uiso 1 1 calc R U . . .
C85 C -0.1256(9) 0.4562(6) 0.9322(6) 0.171(9) Uani 1 1 d . . . . .
H85 H -0.1364 0.4422 0.9583 0.205 Uiso 1 1 calc R U . . .
C63 C 0.5318(5) 0.6062(3) 0.5960(3) 0.096(3) Uani 1 1 d . . . . .
H51A H 0.5102 0.5747 0.5881 0.115 Uiso 1 1 calc R U . . .
H51B H 0.5300 0.6253 0.5695 0.115 Uiso 1 1 calc R U . . .
C77 C 0.3626(6) 0.5283(4) 0.6537(3) 0.102(3) Uani 1 1 d . . . . .
H71A H 0.3742 0.5412 0.6259 0.123 Uiso 1 1 calc R U . . .
H71B H 0.3147 0.5089 0.6484 0.123 Uiso 1 1 calc R U . . .
C75 C 0.2836(6) 0.6297(4) 0.7048(5) 0.128(5) Uani 1 1 d . . . . .
H69A H 0.3241 0.6536 0.7017 0.153 Uiso 1 1 calc R U . . .
H69B H 0.2320 0.6454 0.7015 0.153 Uiso 1 1 calc R U . . .
C87 C -0.0634(5) 0.5173(4) 0.8992(2) 0.085(3) Uani 1 1 d . U . . .
C64 C 0.6640(6) 0.5824(3) 0.5925(3) 0.085(3) Uani 1 1 d . . . . .
H52A H 0.6655 0.6007 0.5658 0.102 Uiso 1 1 calc R U . . .
H52B H 0.6486 0.5498 0.5846 0.102 Uiso 1 1 calc R U . . .
C86 C -0.0783(10) 0.4952(6) 0.9363(5) 0.162(7) Uani 1 1 d . . . . .
H86 H -0.0567 0.5066 0.9637 0.194 Uiso 1 1 calc R U . . .
C98 C -0.1384(5) 0.4581(3) 0.8577(4) 0.097(4) Uani 1 1 d D . . . .
C69 C 0.8908(6) 0.7272(4) 0.6687(3) 0.098(3) Uani 1 1 d . . . . .
H57 H 0.9412 0.7174 0.6632 0.117 Uiso 1 1 calc R U . . .
C54 C 0.4253(5) 0.7591(5) 0.3340(4) 0.118(4) Uani 1 1 d . . . . .
H42 H 0.4085 0.7317 0.3182 0.142 Uiso 1 1 calc R U . . .
C44 C 0.5229(5) 0.9243(4) 0.3909(4) 0.114(4) Uani 1 1 d . . . . .
H32A H 0.5167 0.9475 0.4133 0.171 Uiso 1 1 calc R U . . .
H32B H 0.4881 0.9323 0.3646 0.171 Uiso 1 1 calc R U . . .
H32C H 0.5773 0.9244 0.3849 0.171 Uiso 1 1 calc R U . . .
C56 C 0.8096(6) 0.7847(3) 0.6936(3) 0.091(3) Uani 1 1 d . . . . .
H44 H 0.8036 0.8148 0.7059 0.109 Uiso 1 1 calc R U . . .
C58 C 0.6491(7) 0.8152(3) 0.7045(3) 0.103(3) Uani 1 1 d . . . . .
H47A H 0.5934 0.8180 0.7072 0.154 Uiso 1 1 calc R U . . .
H47B H 0.6638 0.8397 0.6852 0.154 Uiso 1 1 calc R U . . .
H47C H 0.6801 0.8187 0.7328 0.154 Uiso 1 1 calc R U . . .
N13 N 0.8236(3) 0.5641(2) 0.7958(2) 0.0641(16) Uani 1 1 d . . . . .
O4 O 0.4685(4) 0.7503(3) 0.5243(3) 0.118(3) Uani 1 1 d . . . . .
O3 O 0.5115(4) 0.8404(3) 0.5270(2) 0.115(2) Uani 1 1 d . . . . .
O9 O 0.2733(5) 0.3752(2) 0.6191(2) 0.107(2) Uani 1 1 d . . . . .
N27 N 0.1173(6) 0.3615(3) 0.6129(2) 0.096(3) Uani 1 1 d . . . . .
N4 N 1.1419(4) 0.8118(2) 0.4036(2) 0.0787(19) Uani 1 1 d . . . . .
N2 N 1.3610(3) 0.8147(2) 0.4707(2) 0.082(2) Uani 1 1 d . . . . .
N1 N 1.2221(5) 0.9343(2) 0.4814(3) 0.111(3) Uani 1 1 d . . . . .
C81 C 0.3840(5) 0.4848(4) 0.8338(3) 0.097(3) Uani 1 1 d . . . . .
N3 N 1.2736(5) 0.8370(3) 0.5904(3) 0.115(3) Uani 1 1 d . . . . .
C42 C 0.4750(4) 0.8372(4) 0.3785(3) 0.081(3) Uani 1 1 d . . . . .
C104 C 0.1751(8) 0.2329(3) 0.6993(3) 0.103(3) Uani 1 1 d . . . . .
C73 C 0.2782(4) 0.6277(3) 0.7778(5) 0.096(3) Uani 1 1 d . . . . .
C113 C 0.0376(6) 0.3099(4) 0.6438(4) 0.108(4) Uani 1 1 d . . . . .
C105 C 0.3117(6) 0.2414(4) 0.6953(3) 0.106(4) Uani 1 1 d . . . . .
H11A H 0.3305 0.2504 0.7254 0.127 Uiso 1 1 calc R U . . .
H11B H 0.3166 0.2069 0.6933 0.127 Uiso 1 1 calc R U . . .
C112 C 0.0433(6) 0.3522(4) 0.6142(4) 0.100(3) Uani 1 1 d . . . . .
C114 C -0.0403(5) 0.2927(5) 0.6558(4) 0.116(4) Uani 1 1 d . . . . .
H101 H -0.0878 0.3082 0.6454 0.139 Uiso 1 1 calc R U . . .
C90 C 0.0335(7) 0.6108(4) 0.8471(4) 0.129(4) Uani 1 1 d . U . . .
H90A H 0.0835 0.6106 0.8667 0.155 Uiso 1 1 calc R U . . .
H90B H 0.0064 0.6409 0.8510 0.155 Uiso 1 1 calc R U . . .
C52 C 0.4273(5) 0.7185(4) 0.4052(5) 0.107(3) Uani 1 1 d . . . . .
C88 C 0.0181(8) 0.5818(6) 0.9337(5) 0.221(10) Uani 1 1 d . . . . .
H89A H 0.0747 0.5765 0.9369 0.331 Uiso 1 1 calc R U . . .
H89B H -0.0034 0.5680 0.9582 0.331 Uiso 1 1 calc R U . . .
H89C H 0.0074 0.6156 0.9326 0.331 Uiso 1 1 calc R U . . .
C93 C -0.0695(8) 0.5563(5) 0.7093(5) 0.135(4) Uani 1 1 d . U . . .
H93A H -0.1154 0.5774 0.7068 0.162 Uiso 1 1 calc R U . . .
H93B H -0.0618 0.5457 0.6801 0.162 Uiso 1 1 calc R U . . .
C76 C 0.2850(6) 0.5930(4) 0.6719(4) 0.115(4) Uani 1 1 d . . . . .
H70A H 0.2375 0.5733 0.6708 0.138 Uiso 1 1 calc R U . . .
H70B H 0.2858 0.6076 0.6434 0.138 Uiso 1 1 calc R U . . .
C91 C 0.0497(7) 0.6054(4) 0.7984(4) 0.110(3) Uani 1 1 d . U . . .
H91A H 0.0662 0.6359 0.7874 0.132 Uiso 1 1 calc R U . . .
H91B H 0.0920 0.5823 0.7966 0.132 Uiso 1 1 calc R U . . .
C95 C -0.1470(7) 0.4481(5) 0.7456(6) 0.139(5) Uani 1 1 d . . . . .
H95A H -0.1979 0.4317 0.7404 0.167 Uiso 0.5 1 calc R U P . .
H95B H -0.1051 0.4257 0.7409 0.167 Uiso 0.5 1 calc R U P . .
C45 C 0.5346(8) 0.8992(4) 0.4790(5) 0.135(5) Uani 1 1 d . . . . .
H33A H 0.4906 0.9199 0.4843 0.161 Uiso 1 1 calc R U . . .
H33B H 0.5753 0.9193 0.4689 0.161 Uiso 1 1 calc R U . . .
C110 C 0.1408(10) 0.3977(4) 0.5908(4) 0.133(5) Uani 1 1 d . . . . .
H10A H 0.1012 0.4229 0.5905 0.160 Uiso 0.5 1 calc R U P . .
H10B H 0.1412 0.3875 0.5607 0.160 Uiso 0.5 1 calc R U P . .
C84 C 0.3306(7) 0.5352(7) 0.8881(4) 0.145(5) Uani 1 1 d . . . . .
H78 H 0.3431 0.5139 0.9113 0.174 Uiso 1 1 calc R U . . .
C103 C 0.1818(10) 0.1905(3) 0.7264(3) 0.157(7) Uani 1 1 d . . . . .
H11C H 0.2357 0.1874 0.7406 0.235 Uiso 1 1 calc R U . . .
H11D H 0.1680 0.1629 0.7084 0.235 Uiso 1 1 calc R U . . .
H11E H 0.1462 0.1930 0.7481 0.235 Uiso 1 1 calc R U . . .
C106 C 0.3599(6) 0.2613(5) 0.6696(5) 0.150(6) Uani 1 1 d . . . . .
H10C H 0.3520 0.2473 0.6405 0.180 Uiso 1 1 calc R U . . .
H10D H 0.4154 0.2577 0.6819 0.180 Uiso 1 1 calc R U . . .
C82 C 0.4097(8) 0.4472(4) 0.8675(4) 0.167(7) Uani 1 1 d . . . . .
H76A H 0.4394 0.4228 0.8547 0.250 Uiso 1 1 calc R U . . .
H76B H 0.3635 0.4332 0.8775 0.250 Uiso 1 1 calc R U . . .
H76C H 0.4428 0.4616 0.8918 0.250 Uiso 1 1 calc R U . . .
C107 C 0.3851(5) 0.3380(6) 0.6464(4) 0.147(6) Uani 1 1 d . . . . .
H10E H 0.3932 0.3240 0.6185 0.176 Uiso 1 1 calc R U . . .
H10F H 0.4367 0.3428 0.6638 0.176 Uiso 1 1 calc R U . . .
C48 C 0.4640(9) 0.7753(7) 0.5625(4) 0.162(7) Uani 1 1 d . . . . .
H36A H 0.4736 0.7543 0.5878 0.194 Uiso 1 1 calc R U . . .
H36B H 0.4120 0.7901 0.5621 0.194 Uiso 1 1 calc R U . . .
C70 C 0.2964(10) 0.5758(7) 0.8894(6) 0.168(7) Uani 1 1 d . U . . .
H64 H 0.2817 0.5818 0.9170 0.202 Uiso 1 1 calc R U . . .
C108 C 0.3437(8) 0.3815(5) 0.6401(4) 0.133(4) Uani 1 1 d . U . . .
H10G H 0.3393 0.3960 0.6684 0.160 Uiso 1 1 calc R U . . .
H10H H 0.3734 0.4033 0.6238 0.160 Uiso 1 1 calc R U . . .
C71 C 0.2741(6) 0.6151(6) 0.8594(6) 0.167(8) Uani 1 1 d . . . . .
H65 H 0.2517 0.6441 0.8665 0.201 Uiso 1 1 calc R U . . .
C74 C 0.2406(6) 0.6752(3) 0.7797(6) 0.156(7) Uani 1 1 d . . . . .
H68A H 0.2796 0.6997 0.7773 0.235 Uiso 1 1 calc R U . . .
H68B H 0.2196 0.6786 0.8070 0.235 Uiso 1 1 calc R U . . .
H68C H 0.1980 0.6782 0.7558 0.235 Uiso 1 1 calc R U . . .
C101 C 0.0327(9) 0.2343(5) 0.6981(4) 0.132(4) Uani 1 1 d . U . . .
H113 H 0.0349 0.2083 0.7172 0.159 Uiso 1 1 calc R U . . .
C46 C 0.5683(9) 0.8762(5) 0.5213(4) 0.144(5) Uani 1 1 d . . . . .
H34A H 0.6203 0.8623 0.5193 0.173 Uiso 1 1 calc R U . . .
H34B H 0.5730 0.8991 0.5453 0.173 Uiso 1 1 calc R U . . .
C109 C 0.2173(10) 0.4179(5) 0.6061(5) 0.151(5) Uani 1 1 d . U . . .
H10I H 0.2140 0.4385 0.6313 0.181 Uiso 1 1 calc R U . . .
H10J H 0.2367 0.4367 0.5832 0.181 Uiso 1 1 calc R U . . .
C47 C 0.5276(11) 0.8122(6) 0.5637(4) 0.166(7) Uani 1 1 d . . . . .
H35A H 0.5287 0.8316 0.5899 0.200 Uiso 1 1 calc R U . . .
H35B H 0.5793 0.7969 0.5641 0.200 Uiso 1 1 calc R U . . .
C96 C -0.2091(8) 0.3965(4) 0.8070(6) 0.198(7) Uani 1 1 d . U . . .
H97A H -0.2121 0.3875 0.7767 0.297 Uiso 1 1 calc R U . . .
H97B H -0.2620 0.4016 0.8143 0.297 Uiso 1 1 calc R U . . .
H97C H -0.1835 0.3714 0.8250 0.297 Uiso 1 1 calc R U . . .
C111 C -0.0235(9) 0.3774(5) 0.5918(6) 0.216(9) Uani 1 1 d . . . . .
H10K H -0.0404 0.4016 0.6107 0.324 Uiso 1 1 calc R U . . .
H10L H -0.0665 0.3553 0.5837 0.324 Uiso 1 1 calc R U . . .
H10M H -0.0085 0.3921 0.5659 0.324 Uiso 1 1 calc R U . . .
C51 C 0.4041(7) 0.6711(4) 0.3860(6) 0.155(6) Uani 1 1 d . . . . .
H40A H 0.4277 0.6463 0.4051 0.233 Uiso 1 1 calc R U . . .
H40B H 0.4224 0.6682 0.3579 0.233 Uiso 1 1 calc R U . . .
H40C H 0.3470 0.6680 0.3826 0.233 Uiso 1 1 calc R U . . .
C100 C -0.0401(10) 0.2563(5) 0.6806(6) 0.165(7) Uani 1 1 d . . . . .
H100 H -0.0882 0.2439 0.6873 0.198 Uiso 1 1 calc R U . . .
O26 O -0.1167(4) 0.2909(2) 0.7721(2) 0.113(2) Uiso 1 1 d . . . . .
H26C H -0.0958 0.2638 0.7732 0.136 Uiso 1 1 d R U . . .
H26D H -0.1511 0.2912 0.7892 0.136 Uiso 1 1 d R U . . .
O14 O 0.7176(7) 0.8499(4) 0.5918(4) 0.191(4) Uiso 1 1 d . . . . .
H14E H 0.7270 0.8651 0.6152 0.229 Uiso 1 1 d R U . . .
H14F H 0.6695 0.8424 0.5880 0.229 Uiso 1 1 d R U . . .
O13 O 1.0661(7) 0.6971(4) 0.7128(4) 0.195(4) Uiso 1 1 d . . . . .
H13E H 1.0714 0.7261 0.7189 0.234 Uiso 1 1 d R U . . .
H13F H 1.0204 0.6885 0.7168 0.234 Uiso 1 1 d R U . . .
O17 O 0.2359(6) 0.7353(4) 0.3736(4) 0.180(4) Uiso 1 1 d . . . . .
H17E H 0.2205 0.7548 0.3913 0.216 Uiso 1 1 d R U . . .
H17F H 0.2725 0.7187 0.3867 0.216 Uiso 1 1 d R U . . .
O28 O 0.5966(6) 0.3845(4) 0.8506(3) 0.175(4) Uiso 1 1 d . . . . .
H28C H 0.6373 0.3771 0.8676 0.210 Uiso 1 1 d R U . . .
H28D H 0.5962 0.4140 0.8468 0.210 Uiso 1 1 d R U . . .
O23 O -0.0985(7) 0.4864(4) 0.6020(4) 0.197(4) Uiso 1 1 d . . . . .
H23C H -0.1381 0.4691 0.5946 0.237 Uiso 1 1 d R U . . .
H23D H -0.0937 0.5053 0.5816 0.237 Uiso 1 1 d R U . . .
O29 O 0.2450(7) 0.6932(4) 0.2910(4) 0.200(5) Uiso 1 1 d . . . . .
H29C H 0.2049 0.6990 0.2730 0.239 Uiso 1 1 d R U . . .
H29D H 0.2392 0.7062 0.3147 0.239 Uiso 1 1 d R U . . .
O21 O 0.1026(6) 0.6457(4) 0.6365(4) 0.191(4) Uiso 1 1 d . . . . .
H21C H 0.0951 0.6621 0.6582 0.229 Uiso 1 1 d R U . . .
H21D H 0.1406 0.6575 0.6254 0.229 Uiso 1 1 d R U . . .
O18 O 0.3442(8) 0.7389(5) 0.2309(5) 0.254(6) Uiso 1 1 d . . . . .
H18C H 0.3774 0.7179 0.2265 0.305 Uiso 1 1 d R U . . .
H18D H 0.3190 0.7291 0.2506 0.305 Uiso 1 1 d R U . . .
O20 O 0.6331(8) 0.4514(5) 0.6214(5) 0.252(6) Uiso 1 1 d . . . . .
H20C H 0.5913 0.4503 0.6037 0.303 Uiso 1 1 d R U . . .
H20D H 0.6713 0.4442 0.6082 0.303 Uiso 1 1 d R U . . .
O22 O 0.0818(10) 0.5462(5) 0.6184(6) 0.290(8) Uiso 1 1 d . . . . .
H22C H 0.0476 0.5604 0.6010 0.348 Uiso 1 1 d R U . . .
H22D H 0.1205 0.5401 0.6052 0.348 Uiso 1 1 d R U . . .
O25 O -0.3615(8) 0.3814(5) 0.7098(5) 0.243(6) Uiso 1 1 d . . . . .
H25C H -0.3856 0.4075 0.7074 0.292 Uiso 1 1 d R U . . .
H25D H -0.3129 0.3874 0.7121 0.292 Uiso 1 1 d R U . . .
O15 O 0.4373(9) 0.8399(5) 0.7305(5) 0.259(7) Uiso 1 1 d . . . . .
H15E H 0.4299 0.8541 0.7065 0.311 Uiso 1 1 d R U . . .
H15F H 0.4023 0.8189 0.7307 0.311 Uiso 1 1 d R U . . .
O24 O -0.2296(10) 0.3298(6) 0.5677(6) 0.301(8) Uiso 1 1 d . . . . .
H24C H -0.2230 0.3097 0.5485 0.361 Uiso 1 1 d R U . . .
H24D H -0.2070 0.3551 0.5618 0.361 Uiso 1 1 d R U . . .
O19 O 0.2345(11) 0.6824(6) 0.5923(6) 0.319(9) Uiso 1 1 d . . . . .
H19F H 0.2177 0.6954 0.5685 0.382 Uiso 1 1 d R U . . .
H19G H 0.2175 0.7005 0.6139 0.382 Uiso 1 1 d R U . . .
O30 O -0.085(2) 0.5431(11) 0.5369(10) 0.54(2) Uiso 1 1 d . . . . .
H30C H -0.1069 0.5697 0.5322 0.646 Uiso 1 1 d R U . . .
H30D H -0.0361 0.5465 0.5368 0.646 Uiso 1 1 d R U . . .
O31 O 0.6181(11) 1.0470(6) 0.4317(7) 0.319(9) Uiso 1 1 d . . . . .
H31C H 0.6204 1.0365 0.4066 0.383 Uiso 1 1 d R U . . .
H31D H 0.5795 1.0341 0.4414 0.383 Uiso 1 1 d R U . . .
O32 O 0.7733(15) 0.4265(8) 0.5764(9) 0.438(15) Uiso 1 1 d . . . . .
H32F H 0.8004 0.4501 0.5860 0.526 Uiso 1 1 d R U . . .
H32G H 0.7259 0.4311 0.5799 0.526 Uiso 1 1 d R U . . .
O33 O 0.3811(14) 0.9763(8) 0.4998(9) 0.437(14) Uiso 1 1 d . . . . .
H33E H 0.3374 0.9658 0.4879 0.524 Uiso 1 1 d R U . . .
H33F H 0.4088 0.9838 0.4804 0.524 Uiso 1 1 d R U . . .
O34 O 0.4092(15) 0.5305(9) 0.5240(9) 0.439(14) Uiso 1 1 d . . . . .
H34E H 0.4261 0.5084 0.5409 0.527 Uiso 1 1 d R U . . .
H34F H 0.3774 0.5471 0.5359 0.527 Uiso 1 1 d R U . . .
O35 O 0.272(3) 0.5050(16) 0.4960(16) 0.82(4) Uiso 1 1 d . . . . .
H35F H 0.2448 0.5167 0.5141 0.986 Uiso 1 1 d R U . . .
H35E H 0.2748 0.4758 0.4983 0.986 Uiso 1 1 d R U . . .
O36 O 0.3056(15) 0.5974(8) 0.5486(8) 0.405(13) Uiso 1 1 d . . . . .
O37 O 1.030(3) 0.5901(14) 0.5283(14) 0.71(3) Uiso 1 1 d . . . . .
H37E H 1.0514 0.5782 0.5517 0.847 Uiso 1 1 d R U . . .
H37F H 0.9805 0.5880 0.5277 0.847 Uiso 1 1 d R U . . .
O16 O 0.182(3) 0.5357(14) 0.5589(14) 0.71(3) Uiso 1 1 d . . . . .
H16E H 0.1387 0.5509 0.5558 0.847 Uiso 1 1 d R U . . .
H16F H 0.2183 0.5544 0.5551 0.847 Uiso 1 1 d R U . . .
O38 O 0.5117(9) 0.5514(5) 0.4369(5) 0.259(7) Uiso 1 1 d . . . . .
H38E H 0.4736 0.5514 0.4167 0.311 Uiso 1 1 d R U . . .
H38F H 0.4936 0.5464 0.4604 0.311 Uiso 1 1 d R U . . .
O27 O -0.2332(10) 0.2707(6) 0.8392(5) 0.289(8) Uiso 1 1 d . . . . .
H27D H -0.2775 0.2660 0.8475 0.347 Uiso 1 1 d R U . . .
H27C H -0.2252 0.2911 0.8215 0.347 Uiso 1 1 d R U . . .


_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
Co9 C21 1.864(6) . ?
Co9 C20 1.875(5) . ?
Co9 C22 1.889(7) . ?
Co9 C19 1.899(6) . ?
Co9 C24 1.904(7) . ?
Co9 C23 1.917(6) . ?
Co3 C12 1.875(6) . ?
Co3 C8 1.880(6) . ?
Co3 C10 1.893(7) . ?
Co3 C11 1.895(6) . ?
Co3 C7 1.905(6) . ?
Co3 C9 1.913(6) . ?
Co2 N6 2.112(4) . ?
Co2 N41 2.130(5) . ?
Co2 N7 2.136(5) . ?
Co2 N40 2.179(5) . ?
Co2 N42 2.184(5) . ?
Co2 O1 2.266(4) . ?
Co2 O2 2.277(4) . ?
Co10 N22 2.076(4) . ?
Co10 N28 2.079(5) . ?
Co10 N13 2.089(5) 1_455 ?
Co10 N30 2.120(7) . ?
Co10 N29 2.215(7) . ?
Co10 O12 2.268(7) . ?
Co10 O11 2.294(6) . ?
Co6 C15 1.886(6) . ?
Co6 C13 1.887(6) . ?
Co6 C14 1.892(7) . ?
Co6 C17 1.901(9) . ?
Co6 C18 1.905(5) . ?
Co6 C16 1.906(7) . ?
Co1 C1 1.880(6) . ?
Co1 C3 1.882(7) . ?
Co1 C5 1.890(9) . ?
Co1 C2 1.894(9) . ?
Co1 C4 1.895(7) . ?
Co1 C6 1.897(5) . ?
Co5 N12 2.071(5) . ?
Co5 N10 2.094(5) . ?
Co5 N35 2.122(5) . ?
Co5 N34 2.180(6) . ?
Co5 N36 2.184(6) . ?
Co5 O5 2.274(5) . ?
Co5 O6 2.294(5) . ?
Co7 N18 2.076(5) . ?
Co7 N31 2.107(6) . ?
Co7 N17 2.107(4) . ?
Co7 N32 2.147(6) . ?
Co7 N33 2.183(6) . ?
Co7 O8 2.293(5) . ?
Co7 O7 2.306(6) . ?
Co8 N23 2.067(5) . ?
Co8 N24 2.106(5) . ?
Co8 N27 2.145(8) . ?
Co8 N26 2.160(7) . ?
Co8 O9 2.202(6) . ?
Co8 N25 2.243(8) . ?
Co8 O10 2.267(6) . ?
Co4 N2 2.054(5) 1_455 ?
Co4 N11 2.074(5) . ?
Co4 N37 2.111(7) . ?
Co4 N39 2.164(7) . ?
Co4 N38 2.218(9) . ?
Co4 O4 2.296(7) . ?
Co4 O3 2.308(8) . ?
O1 C31 1.403(8) . ?
O1 C32 1.406(8) . ?
N42 C28 1.265(8) . ?
N42 C30 1.455(7) . ?
O2 C33 1.418(8) . ?
O2 C34 1.439(8) . ?
C13 N12 1.150(7) . ?
N6 C6 1.144(7) . ?
N17 C18 1.122(7) . ?
N22 C20 1.143(7) . ?
N41 C27 1.305(7) . ?
N41 C38 1.325(7) . ?
N7 C7 1.145(7) . ?
C9 N24 1.130(7) 3_666 ?
C11 N10 1.152(7) . ?
C28 C27 1.482(8) . ?
C28 C29 1.498(10) . ?
N40 C36 1.278(7) . ?
N40 C35 1.471(8) . ?
C32 C33 1.489(11) . ?
C32 H14A 0.9900 . ?
C32 H14B 0.9900 . ?
C22 N19 1.150(8) . ?
O6 C61 1.362(10) . ?
O6 C62 1.387(10) . ?
C12 N11 1.125(7) . ?
C14 N16 1.156(8) . ?
O8 C79 1.428(11) . ?
O8 C78 1.434(10) . ?
N18 C19 1.138(7) . ?
C8 N8 1.150(8) . ?
N35 C68 1.313(9) . ?
N35 C57 1.370(9) . ?
C31 C30 1.487(10) . ?
C31 H13A 0.9900 . ?
C31 H13B 0.9900 . ?
C15 N13 1.134(7) . ?
O7 C76 1.403(11) . ?
O7 C77 1.413(11) . ?
C21 N23 1.149(7) . ?
C94 C95 1.351(17) . ?
C94 O12 1.539(12) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C23 N20 1.135(7) . ?
C3 N5 1.156(9) . ?
C16 N15 1.153(9) . ?
N32 C81 1.254(12) . ?
N32 C80 1.436(12) . ?
C36 C37 1.496(8) . ?
C36 C38 1.495(8) . ?
N29 C97 1.292(16) . ?
N29 C95 1.297(15) . ?
N28 C98 1.265(11) . ?
N28 C87 1.447(11) . ?
C5 N4 1.140(9) . ?
N31 C83 1.298(12) . ?
N31 C72 1.381(11) . ?
O5 C64 1.393(10) . ?
O5 C63 1.440(10) . ?
O12 C93 1.280(13) . ?
N36 C67 1.276(9) . ?
N36 C65 1.460(10) . ?
C24 N21 1.138(8) . ?
C10 N9 1.122(8) . ?
N37 C42 1.300(10) . ?
N37 C53 1.339(11) . ?
C1 N2 1.135(8) . ?
N33 C73 1.238(12) . ?
N33 C75 1.421(14) . ?
C38 C39 1.376(9) . ?
O11 C91 1.231(12) . ?
O11 C92 1.559(13) . ?
N24 C9 1.129(7) 3_666 ?
C39 C25 1.385(10) . ?
C39 H21 0.9500 . ?
N25 C104 1.206(12) . ?
N25 C105 1.466(12) . ?
C67 C68 1.445(11) . ?
C67 C66 1.493(10) . ?
O10 C106 1.396(14) . ?
O10 C107 1.419(14) . ?
C27 C26 1.373(9) . ?
C50 N38 1.447(12) . ?
C50 C49 1.479(17) . ?
C50 H38A 0.9900 . ?
C50 H38B 0.9900 . ?
C4 N1 1.145(9) . ?
C26 C25 1.373(10) . ?
C26 H8 0.9500 . ?
N30 C89 1.164(12) . ?
N30 C90 1.488(13) . ?
C68 C69 1.430(11) . ?
C30 H12A 0.9900 . ?
C30 H12B 0.9900 . ?
C17 N14 1.168(10) . ?
C102 N26 1.326(11) . ?
C102 C101 1.361(14) . ?
C102 C104 1.472(14) . ?
N34 C59 1.263(9) . ?
N34 C60 1.417(10) . ?
C35 C34 1.497(10) . ?
C35 H17A 0.9900 . ?
C35 H17B 0.9900 . ?
C34 H16A 0.9900 . ?
C34 H16B 0.9900 . ?
N38 C52 1.232(14) . ?
N26 C113 1.214(12) . ?
C92 C93 1.438(17) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C57 C56 1.355(11) . ?
C57 C59 1.463(11) . ?
C33 H15A 0.9900 . ?
C33 H15B 0.9900 . ?
N39 C43 1.291(11) . ?
N39 C45 1.421(14) . ?
C72 C73 1.427(15) . ?
C72 C71 1.473(16) . ?
C2 N3 1.137(11) . ?
C49 O4 1.414(15) . ?
C49 H37A 0.9900 . ?
C49 H37B 0.9900 . ?
C25 H7 0.9500 . ?
C41 C40 1.289(15) . ?
C41 C42 1.422(13) . ?
C41 H29 0.9500 . ?
C80 C79 1.448(14) . ?
C80 H74A 0.9900 . ?
C80 H74B 0.9900 . ?
C66 H55A 0.9800 . ?
C66 H55B 0.9800 . ?
C66 H55C 0.9800 . ?
C83 C84 1.405(15) . ?
C83 C81 1.499(14) . ?
C53 C54 1.339(13) . ?
C53 C52 1.467(15) . ?
C43 C42 1.464(13) . ?
C43 C44 1.482(12) . ?
C59 C58 1.492(11) . ?
C65 C64 1.486(12) . ?
C65 H53A 0.9900 . ?
C65 H53B 0.9900 . ?
C37 H19A 0.9800 . ?
C37 H19B 0.9800 . ?
C37 H19C 0.9800 . ?
C40 C54 1.438(16) . ?
C40 H28 0.9500 . ?
C99 C98 1.396(9) . ?
C99 C85 1.46(2) . ?
C99 H99 0.9500 . ?
C62 C63 1.505(13) . ?
C62 H50A 0.9900 . ?
C62 H50B 0.9900 . ?
C97 C98 1.438(17) . ?
C97 C96 1.521(13) . ?
C61 C60 1.548(12) . ?
C61 H49A 0.9900 . ?
C61 H49B 0.9900 . ?
C79 H73A 0.9900 . ?
C79 H73B 0.9900 . ?
C89 C87 1.436(13) . ?
C89 C88 1.515(14) . ?
C55 C56 1.334(14) . ?
C55 C69 1.367(14) . ?
C55 H43 0.9500 . ?
C60 H48A 0.9900 . ?
C60 H48B 0.9900 . ?
C78 C77 1.472(14) . ?
C78 H72A 0.9900 . ?
C78 H72B 0.9900 . ?
C85 C86 1.37(2) . ?
C85 H85 0.9500 . ?
C63 H51A 0.9900 . ?
C63 H51B 0.9900 . ?
C77 H71A 0.9900 . ?
C77 H71B 0.9900 . ?
C75 C76 1.471(16) . ?
C75 H69A 0.9900 . ?
C75 H69B 0.9900 . ?
C87 C86 1.377(15) . ?
C64 H52A 0.9900 . ?
C64 H52B 0.9900 . ?
C86 H86 0.9500 . ?
C69 H57 0.9500 . ?
C54 H42 0.9500 . ?
C44 H32A 0.9800 . ?
C44 H32B 0.9800 . ?
C44 H32C 0.9800 . ?
C56 H44 0.9500 . ?
C58 H47A 0.9800 . ?
C58 H47B 0.9800 . ?
C58 H47C 0.9800 . ?
N13 Co10 2.089(5) 1_655 ?
O4 C48 1.405(16) . ?
O3 C47 1.402(14) . ?
O3 C46 1.441(15) . ?
O9 C108 1.317(14) . ?
O9 C109 1.573(15) . ?
N27 C112 1.310(12) . ?
N27 C110 1.335(13) . ?
N2 Co4 2.054(5) 1_655 ?
C81 C82 1.528(12) . ?
C104 C103 1.472(13) . ?
C73 C74 1.504(12) . ?
C113 C114 1.524(15) . ?
C113 C112 1.532(16) . ?
C105 C106 1.357(17) . ?
C105 H11A 0.9900 . ?
C105 H11B 0.9900 . ?
C112 C111 1.457(15) . ?
C114 C100 1.296(18) . ?
C114 H101 0.9500 . ?
C90 C91 1.600(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C52 C51 1.510(15) . ?
C88 H89A 0.9800 . ?
C88 H89B 0.9800 . ?
C88 H89C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C76 H70A 0.9900 . ?
C76 H70B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C45 C46 1.526(18) . ?
C45 H33A 0.9900 . ?
C45 H33B 0.9900 . ?
C110 C109 1.463(19) . ?
C110 H10A 0.9900 . ?
C110 H10B 0.9900 . ?
C84 C70 1.30(2) . ?
C84 H78 0.9500 . ?
C103 H11C 0.9800 . ?
C103 H11D 0.9800 . ?
C103 H11E 0.9800 . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C82 H76A 0.9800 . ?
C82 H76B 0.9800 . ?
C82 H76C 0.9800 . ?
C107 C108 1.432(17) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C48 C47 1.52(2) . ?
C48 H36A 0.9900 . ?
C48 H36B 0.9900 . ?
C70 C71 1.48(2) . ?
C70 H64 0.9500 . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C71 H65 0.9500 . ?
C74 H68A 0.9800 . ?
C74 H68B 0.9800 . ?
C74 H68C 0.9800 . ?
C101 C100 1.44(2) . ?
C101 H113 0.9500 . ?
C46 H34A 0.9900 . ?
C46 H34B 0.9900 . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C47 H35A 0.9900 . ?
C47 H35B 0.9900 . ?
C96 H97A 0.9800 . ?
C96 H97B 0.9800 . ?
C96 H97C 0.9800 . ?
C111 H10K 0.9800 . ?
C111 H10L 0.9800 . ?
C111 H10M 0.9800 . ?
C51 H40A 0.9800 . ?
C51 H40B 0.9800 . ?
C51 H40C 0.9800 . ?
C100 H100 0.9500 . ?
O26 H26C 0.8501 . ?
O26 H26D 0.8502 . ?
O14 H14E 0.8501 . ?
O14 H14F 0.8502 . ?
O13 H13E 0.8497 . ?
O13 H13F 0.8500 . ?
O17 H17E 0.8500 . ?
O17 H17F 0.8500 . ?
O28 H28C 0.8498 . ?
O28 H28D 0.8498 . ?
O23 H23C 0.8500 . ?
O23 H23D 0.8503 . ?
O29 H29C 0.8498 . ?
O29 H29D 0.8501 . ?
O21 H21C 0.8504 . ?
O21 H21D 0.8498 . ?
O18 H18C 0.8508 . ?
O18 H18D 0.8498 . ?
O20 H20C 0.8498 . ?
O20 H20D 0.8497 . ?
O22 H22C 0.8505 . ?
O22 H22D 0.8497 . ?
O25 H25C 0.8507 . ?
O25 H25D 0.8498 . ?
O15 H15E 0.8496 . ?
O15 H15F 0.8504 . ?
O24 H24C 0.8499 . ?
O24 H24D 0.8502 . ?
O19 H19F 0.8504 . ?
O19 H19G 0.9291 . ?
O30 H30C 0.8500 . ?
O30 H30D 0.8501 . ?
O31 H31C 0.8501 . ?
O31 H31D 0.8506 . ?
O32 H32F 0.8499 . ?
O32 H32G 0.8501 . ?
O33 H33E 0.8503 . ?
O33 H33F 0.8504 . ?
O34 H34E 0.8499 . ?
O34 H34F 0.8500 . ?
O35 H35F 0.8498 . ?
O35 H35E 0.8362 . ?
O37 H37E 0.8496 . ?
O37 H37F 0.8499 . ?
O16 H16E 0.8501 . ?
O16 H16F 0.8499 . ?
O38 H38E 0.8503 . ?
O38 H38F 0.8496 . ?
O27 H27D 0.8500 . ?
O27 H27C 0.8270 . ?

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
C21 Co9 C20 176.6(2) . . ?
C21 Co9 C22 89.8(2) . . ?
C20 Co9 C22 89.3(2) . . ?
C21 Co9 C19 91.2(2) . . ?
C20 Co9 C19 92.1(2) . . ?
C22 Co9 C19 89.1(2) . . ?
C21 Co9 C24 89.9(3) . . ?
C20 Co9 C24 91.1(2) . . ?
C22 Co9 C24 177.3(2) . . ?
C19 Co9 C24 88.2(2) . . ?
C21 Co9 C23 89.3(3) . . ?
C20 Co9 C23 87.4(2) . . ?
C22 Co9 C23 91.5(3) . . ?
C19 Co9 C23 179.2(3) . . ?
C24 Co9 C23 91.2(3) . . ?
C12 Co3 C8 176.7(3) . . ?
C12 Co3 C10 89.1(3) . . ?
C8 Co3 C10 87.7(3) . . ?
C12 Co3 C11 89.4(2) . . ?
C8 Co3 C11 91.5(3) . . ?
C10 Co3 C11 88.6(3) . . ?
C12 Co3 C7 91.3(3) . . ?
C8 Co3 C7 91.9(3) . . ?
C10 Co3 C7 178.5(3) . . ?
C11 Co3 C7 90.0(2) . . ?
C12 Co3 C9 89.0(2) . . ?
C8 Co3 C9 90.1(3) . . ?
C10 Co3 C9 90.1(3) . . ?
C11 Co3 C9 177.9(2) . . ?
C7 Co3 C9 91.4(2) . . ?
N6 Co2 N41 100.44(18) . . ?
N6 Co2 N7 164.96(18) . . ?
N41 Co2 N7 91.54(18) . . ?
N6 Co2 N40 92.04(18) . . ?
N41 Co2 N40 72.55(18) . . ?
N7 Co2 N40 100.27(17) . . ?
N6 Co2 N42 88.64(18) . . ?
N41 Co2 N42 72.51(18) . . ?
N7 Co2 N42 86.31(18) . . ?
N40 Co2 N42 144.58(19) . . ?
N6 Co2 O1 80.12(17) . . ?
N41 Co2 O1 144.79(18) . . ?
N7 Co2 O1 84.85(16) . . ?
N40 Co2 O1 142.56(18) . . ?
N42 Co2 O1 72.31(17) . . ?
N6 Co2 O2 87.53(17) . . ?
N41 Co2 O2 143.93(17) . . ?
N7 Co2 O2 88.07(17) . . ?
N40 Co2 O2 72.06(18) . . ?
N42 Co2 O2 143.31(17) . . ?
O1 Co2 O2 71.08(16) . . ?
N22 Co10 N28 95.9(2) . . ?
N22 Co10 N13 170.1(2) . 1_455 ?
N28 Co10 N13 92.5(2) . 1_455 ?
N22 Co10 N30 90.0(2) . . ?
N28 Co10 N30 75.7(3) . . ?
N13 Co10 N30 97.3(2) 1_455 . ?
N22 Co10 N29 91.0(2) . . ?
N28 Co10 N29 71.8(3) . . ?
N13 Co10 N29 86.4(2) 1_455 . ?
N30 Co10 N29 147.4(4) . . ?
N22 Co10 O12 83.2(2) . . ?
N28 Co10 O12 140.8(3) . . ?
N13 Co10 O12 86.9(2) 1_455 . ?
N30 Co10 O12 143.3(4) . . ?
N29 Co10 O12 69.0(3) . . ?
N22 Co10 O11 85.9(2) . . ?
N28 Co10 O11 148.2(3) . . ?
N13 Co10 O11 89.9(2) 1_455 . ?
N30 Co10 O11 72.6(4) . . ?
N29 Co10 O11 140.0(4) . . ?
O12 Co10 O11 71.0(4) . . ?
C15 Co6 C13 90.2(2) . . ?
C15 Co6 C14 87.0(3) . . ?
C13 Co6 C14 91.6(3) . . ?
C15 Co6 C17 91.5(3) . . ?
C13 Co6 C17 89.6(3) . . ?
C14 Co6 C17 178.1(3) . . ?
C15 Co6 C18 178.4(3) . . ?
C13 Co6 C18 90.2(2) . . ?
C14 Co6 C18 91.4(2) . . ?
C17 Co6 C18 90.1(3) . . ?
C15 Co6 C16 89.7(3) . . ?
C13 Co6 C16 177.6(3) . . ?
C14 Co6 C16 90.8(3) . . ?
C17 Co6 C16 88.0(4) . . ?
C18 Co6 C16 89.9(3) . . ?
C1 Co1 C3 91.0(3) . . ?
C1 Co1 C5 87.1(3) . . ?
C3 Co1 C5 88.3(3) . . ?
C1 Co1 C2 90.1(3) . . ?
C3 Co1 C2 88.3(3) . . ?
C5 Co1 C2 175.6(3) . . ?
C1 Co1 C4 88.1(3) . . ?
C3 Co1 C4 179.1(3) . . ?
C5 Co1 C4 91.7(3) . . ?
C2 Co1 C4 91.6(4) . . ?
C1 Co1 C6 176.6(3) . . ?
C3 Co1 C6 92.4(3) . . ?
C5 Co1 C6 92.7(3) . . ?
C2 Co1 C6 90.3(3) . . ?
C4 Co1 C6 88.5(3) . . ?
N12 Co5 N10 171.0(2) . . ?
N12 Co5 N35 99.5(2) . . ?
N10 Co5 N35 87.4(2) . . ?
N12 Co5 N34 90.4(2) . . ?
N10 Co5 N34 97.2(2) . . ?
N35 Co5 N34 72.8(2) . . ?
N12 Co5 N36 89.8(2) . . ?
N10 Co5 N36 86.8(2) . . ?
N35 Co5 N36 72.3(2) . . ?
N34 Co5 N36 144.7(2) . . ?
N12 Co5 O5 84.6(2) . . ?
N10 Co5 O5 86.40(19) . . ?
N35 Co5 O5 144.7(2) . . ?
N34 Co5 O5 142.5(2) . . ?
N36 Co5 O5 72.6(2) . . ?
N12 Co5 O6 88.81(19) . . ?
N10 Co5 O6 89.1(2) . . ?
N35 Co5 O6 143.1(2) . . ?
N34 Co5 O6 71.2(2) . . ?
N36 Co5 O6 144.1(2) . . ?
O5 Co5 O6 71.5(2) . . ?
N18 Co7 N31 91.3(2) . . ?
N18 Co7 N17 170.3(2) . . ?
N31 Co7 N17 96.6(2) . . ?
N18 Co7 N32 87.8(2) . . ?
N31 Co7 N32 73.1(3) . . ?
N17 Co7 N32 89.1(2) . . ?
N18 Co7 N33 91.7(2) . . ?
N31 Co7 N33 73.0(3) . . ?
N17 Co7 N33 96.00(19) . . ?
N32 Co7 N33 146.1(3) . . ?
N18 Co7 O8 85.20(19) . . ?
N31 Co7 O8 145.4(3) . . ?
N17 Co7 O8 85.09(17) . . ?
N32 Co7 O8 72.4(3) . . ?
N33 Co7 O8 141.3(3) . . ?
N18 Co7 O7 92.1(2) . . ?
N31 Co7 O7 143.9(3) . . ?
N17 Co7 O7 84.90(19) . . ?
N32 Co7 O7 143.0(3) . . ?
N33 Co7 O7 70.9(3) . . ?
O8 Co7 O7 70.7(2) . . ?
N23 Co8 N24 167.0(2) . . ?
N23 Co8 N27 88.7(2) . . ?
N24 Co8 N27 88.8(2) . . ?
N23 Co8 N26 89.1(2) . . ?
N24 Co8 N26 102.3(2) . . ?
N27 Co8 N26 72.4(4) . . ?
N23 Co8 O9 86.1(2) . . ?
N24 Co8 O9 80.9(2) . . ?
N27 Co8 O9 76.8(4) . . ?
N26 Co8 O9 148.9(3) . . ?
N23 Co8 N25 93.0(2) . . ?
N24 Co8 N25 96.7(2) . . ?
N27 Co8 N25 142.7(4) . . ?
N26 Co8 N25 70.4(3) . . ?
O9 Co8 N25 140.5(3) . . ?
N23 Co8 O10 86.1(2) . . ?
N24 Co8 O10 89.2(2) . . ?
N27 Co8 O10 147.9(4) . . ?
N26 Co8 O10 139.0(3) . . ?
O9 Co8 O10 71.3(3) . . ?
N25 Co8 O10 69.3(3) . . ?
N2 Co4 N11 170.3(3) 1_455 . ?
N2 Co4 N37 94.9(3) 1_455 . ?
N11 Co4 N37 93.5(2) . . ?
N2 Co4 N39 95.0(2) 1_455 . ?
N11 Co4 N39 91.9(2) . . ?
N37 Co4 N39 72.8(3) . . ?
N2 Co4 N38 88.3(3) 1_455 . ?
N11 Co4 N38 89.6(3) . . ?
N37 Co4 N38 73.7(3) . . ?
N39 Co4 N38 146.5(3) . . ?
N2 Co4 O4 85.9(2) 1_455 . ?
N11 Co4 O4 84.6(2) . . ?
N37 Co4 O4 143.9(3) . . ?
N39 Co4 O4 143.1(4) . . ?
N38 Co4 O4 70.3(3) . . ?
N2 Co4 O3 87.8(3) 1_455 . ?
N11 Co4 O3 87.9(3) . . ?
N37 Co4 O3 145.1(3) . . ?
N39 Co4 O3 72.3(3) . . ?
N38 Co4 O3 141.2(3) . . ?
O4 Co4 O3 70.9(3) . . ?
C31 O1 C32 116.2(5) . . ?
C31 O1 Co2 114.5(4) . . ?
C32 O1 Co2 114.3(4) . . ?
C28 N42 C30 124.5(5) . . ?
C28 N42 Co2 118.7(4) . . ?
C30 N42 Co2 116.9(4) . . ?
C33 O2 C34 112.6(5) . . ?
C33 O2 Co2 113.7(4) . . ?
C34 O2 Co2 110.2(4) . . ?
N12 C13 Co6 175.4(6) . . ?
C6 N6 Co2 147.9(5) . . ?
C18 N17 Co7 160.7(5) . . ?
C20 N22 Co10 146.5(5) . . ?
N17 C18 Co6 177.4(5) . . ?
C27 N41 C38 121.1(5) . . ?
C27 N41 Co2 118.9(4) . . ?
C38 N41 Co2 119.7(4) . . ?
N22 C20 Co9 177.0(5) . . ?
N6 C6 Co1 179.2(6) . . ?
C7 N7 Co2 149.5(4) . . ?
N24 C9 Co3 177.6(5) 3_666 . ?
N10 C11 Co3 178.4(5) . . ?
N42 C28 C27 114.7(6) . . ?
N42 C28 C29 126.5(6) . . ?
C27 C28 C29 118.8(6) . . ?
C11 N10 Co5 153.0(5) . . ?
C36 N40 C35 121.8(5) . . ?
C36 N40 Co2 119.8(4) . . ?
C35 N40 Co2 118.4(4) . . ?
O1 C32 C33 105.6(5) . . ?
O1 C32 H14A 110.6 . . ?
C33 C32 H14A 110.6 . . ?
O1 C32 H14B 110.6 . . ?
C33 C32 H14B 110.6 . . ?
H14A C32 H14B 108.8 . . ?
N7 C7 Co3 177.6(5) . . ?
N19 C22 Co9 179.5(6) . . ?
C61 O6 C62 115.1(7) . . ?
C61 O6 Co5 112.0(5) . . ?
C62 O6 Co5 114.8(5) . . ?
N11 C12 Co3 176.5(6) . . ?
N16 C14 Co6 178.3(6) . . ?
C79 O8 C78 115.7(7) . . ?
C79 O8 Co7 109.8(5) . . ?
C78 O8 Co7 112.3(5) . . ?
C19 N18 Co7 156.4(5) . . ?
C13 N12 Co5 169.2(5) . . ?
N18 C19 Co9 176.5(5) . . ?
N8 C8 Co3 176.5(7) . . ?
C68 N35 C57 122.5(6) . . ?
C68 N35 Co5 118.7(5) . . ?
C57 N35 Co5 118.8(5) . . ?
O1 C31 C30 107.5(5) . . ?
O1 C31 H13A 110.2 . . ?
C30 C31 H13A 110.2 . . ?
O1 C31 H13B 110.2 . . ?
C30 C31 H13B 110.2 . . ?
H13A C31 H13B 108.5 . . ?
N13 C15 Co6 177.0(7) . . ?
C76 O7 C77 116.2(9) . . ?
C76 O7 Co7 108.6(6) . . ?
C77 O7 Co7 112.4(5) . . ?
N23 C21 Co9 177.9(6) . . ?
C95 C94 O12 113.8(10) . . ?
C95 C94 H94A 108.8 . . ?
O12 C94 H94A 108.8 . . ?
C95 C94 H94B 108.8 . . ?
O12 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
N20 C23 Co9 177.7(6) . . ?
C12 N11 Co4 154.8(5) . . ?
N5 C3 Co1 179.4(8) . . ?
N15 C16 Co6 177.5(8) . . ?
C81 N32 C80 122.1(9) . . ?
C81 N32 Co7 120.0(7) . . ?
C80 N32 Co7 117.8(7) . . ?
C21 N23 Co8 151.9(5) . . ?
N40 C36 C37 126.0(6) . . ?
N40 C36 C38 114.0(5) . . ?
C37 C36 C38 120.0(5) . . ?
C97 N29 C95 118.6(12) . . ?
C97 N29 Co10 115.2(8) . . ?
C95 N29 Co10 126.2(10) . . ?
C98 N28 C87 124.6(8) . . ?
C98 N28 Co10 122.7(7) . . ?
C87 N28 Co10 112.7(5) . . ?
N4 C5 Co1 174.8(6) . . ?
C83 N31 C72 124.8(9) . . ?
C83 N31 Co7 119.1(7) . . ?
C72 N31 Co7 116.1(7) . . ?
C64 O5 C63 115.3(7) . . ?
C64 O5 Co5 112.2(4) . . ?
C63 O5 Co5 111.9(5) . . ?
C93 O12 C94 121.1(11) . . ?
C93 O12 Co10 119.8(9) . . ?
C94 O12 Co10 108.7(5) . . ?
C67 N36 C65 125.4(7) . . ?
C67 N36 Co5 118.3(5) . . ?
C65 N36 Co5 115.9(5) . . ?
N21 C24 Co9 177.6(6) . . ?
N9 C10 Co3 178.3(7) . . ?
C42 N37 C53 124.3(9) . . ?
C42 N37 Co4 118.3(7) . . ?
C53 N37 Co4 117.5(6) . . ?
N2 C1 Co1 178.5(7) . . ?
C73 N33 C75 120.2(9) . . ?
C73 N33 Co7 120.0(8) . . ?
C75 N33 Co7 119.7(7) . . ?
N41 C38 C39 122.0(6) . . ?
N41 C38 C36 113.7(5) . . ?
C39 C38 C36 124.3(5) . . ?
C91 O11 C92 113.8(9) . . ?
C91 O11 Co10 114.0(8) . . ?
C92 O11 Co10 108.8(6) . . ?
C9 N24 Co8 150.5(5) 3_666 . ?
C38 C39 C25 117.1(6) . . ?
C38 C39 H21 121.5 . . ?
C25 C39 H21 121.5 . . ?
C104 N25 C105 126.4(10) . . ?
C104 N25 Co8 121.3(8) . . ?
C105 N25 Co8 112.3(7) . . ?
N36 C67 C68 114.6(6) . . ?
N36 C67 C66 126.9(8) . . ?
C68 C67 C66 118.5(7) . . ?
C106 O10 C107 113.9(9) . . ?
C106 O10 Co8 112.9(7) . . ?
C107 O10 Co8 112.7(7) . . ?
N41 C27 C26 120.9(6) . . ?
N41 C27 C28 114.4(5) . . ?
C26 C27 C28 124.7(6) . . ?
N38 C50 C49 110.7(9) . . ?
N38 C50 H38A 109.5 . . ?
C49 C50 H38A 109.5 . . ?
N38 C50 H38B 109.5 . . ?
C49 C50 H38B 109.5 . . ?
H38A C50 H38B 108.1 . . ?
N1 C4 Co1 178.8(9) . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H8 120.4 . . ?
C25 C26 H8 120.4 . . ?
C89 N30 C90 121.7(10) . . ?
C89 N30 Co10 120.1(8) . . ?
C90 N30 Co10 117.8(8) . . ?
N35 C68 C69 118.1(8) . . ?
N35 C68 C67 115.5(6) . . ?
C69 C68 C67 126.4(8) . . ?
N42 C30 C31 109.1(5) . . ?
N42 C30 H12A 109.9 . . ?
C31 C30 H12A 109.9 . . ?
N42 C30 H12B 109.9 . . ?
C31 C30 H12B 109.9 . . ?
H12A C30 H12B 108.3 . . ?
N14 C17 Co6 177.8(8) . . ?
N26 C102 C101 124.4(11) . . ?
N26 C102 C104 115.7(8) . . ?
C101 C102 C104 119.9(11) . . ?
C59 N34 C60 120.1(7) . . ?
C59 N34 Co5 119.3(5) . . ?
C60 N34 Co5 120.4(5) . . ?
N40 C35 C34 108.9(5) . . ?
N40 C35 H17A 109.9 . . ?
C34 C35 H17A 109.9 . . ?
N40 C35 H17B 109.9 . . ?
C34 C35 H17B 109.9 . . ?
H17A C35 H17B 108.3 . . ?
O2 C34 C35 106.5(5) . . ?
O2 C34 H16A 110.4 . . ?
C35 C34 H16A 110.4 . . ?
O2 C34 H16B 110.4 . . ?
C35 C34 H16B 110.4 . . ?
H16A C34 H16B 108.6 . . ?
C52 N38 C50 124.9(11) . . ?
C52 N38 Co4 116.4(8) . . ?
C50 N38 Co4 117.9(8) . . ?
C113 N26 C102 122.8(10) . . ?
C113 N26 Co8 118.6(9) . . ?
C102 N26 Co8 118.3(6) . . ?
C93 C92 O11 109.0(9) . . ?
C93 C92 H92A 109.9 . . ?
O11 C92 H92A 109.9 . . ?
C93 C92 H92B 109.9 . . ?
O11 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
C56 C57 N35 119.5(8) . . ?
C56 C57 C59 127.5(8) . . ?
N35 C57 C59 113.0(6) . . ?
O2 C33 C32 107.9(6) . . ?
O2 C33 H15A 110.1 . . ?
C32 C33 H15A 110.1 . . ?
O2 C33 H15B 110.1 . . ?
C32 C33 H15B 110.1 . . ?
H15A C33 H15B 108.4 . . ?
C43 N39 C45 122.4(10) . . ?
C43 N39 Co4 119.9(7) . . ?
C45 N39 Co4 117.7(8) . . ?
N31 C72 C73 116.1(8) . . ?
N31 C72 C71 116.9(13) . . ?
C73 C72 C71 127.0(12) . . ?
N3 C2 Co1 177.0(7) . . ?
O4 C49 C50 105.2(8) . . ?
O4 C49 H37A 110.7 . . ?
C50 C49 H37A 110.7 . . ?
O4 C49 H37B 110.7 . . ?
C50 C49 H37B 110.7 . . ?
H37A C49 H37B 108.8 . . ?
C26 C25 C39 119.8(6) . . ?
C26 C25 H7 120.1 . . ?
C39 C25 H7 120.1 . . ?
C40 C41 C42 116.8(11) . . ?
C40 C41 H29 121.6 . . ?
C42 C41 H29 121.6 . . ?
N32 C80 C79 109.9(7) . . ?
N32 C80 H74A 109.7 . . ?
C79 C80 H74A 109.7 . . ?
N32 C80 H74B 109.7 . . ?
C79 C80 H74B 109.7 . . ?
H74A C80 H74B 108.2 . . ?
C67 C66 H55A 109.5 . . ?
C67 C66 H55B 109.5 . . ?
H55A C66 H55B 109.5 . . ?
C67 C66 H55C 109.5 . . ?
H55A C66 H55C 109.5 . . ?
H55B C66 H55C 109.5 . . ?
N31 C83 C84 127.1(13) . . ?
N31 C83 C81 114.4(8) . . ?
C84 C83 C81 118.5(13) . . ?
C54 C53 N37 118.1(10) . . ?
C54 C53 C52 127.2(12) . . ?
N37 C53 C52 114.7(9) . . ?
N39 C43 C42 111.8(8) . . ?
N39 C43 C44 122.0(11) . . ?
C42 C43 C44 126.2(10) . . ?
N34 C59 C57 115.9(7) . . ?
N34 C59 C58 127.7(8) . . ?
C57 C59 C58 116.4(8) . . ?
N36 C65 C64 108.8(7) . . ?
N36 C65 H53A 109.9 . . ?
C64 C65 H53A 109.9 . . ?
N36 C65 H53B 109.9 . . ?
C64 C65 H53B 109.9 . . ?
H53A C65 H53B 108.3 . . ?
C36 C37 H19A 109.5 . . ?
C36 C37 H19B 109.5 . . ?
H19A C37 H19B 109.5 . . ?
C36 C37 H19C 109.5 . . ?
H19A C37 H19C 109.5 . . ?
H19B C37 H19C 109.5 . . ?
C41 C40 C54 122.4(11) . . ?
C41 C40 H28 118.8 . . ?
C54 C40 H28 118.8 . . ?
C98 C99 C85 108.5(13) . . ?
C98 C99 H99 125.8 . . ?
C85 C99 H99 125.8 . . ?
O6 C62 C63 107.9(6) . . ?
O6 C62 H50A 110.1 . . ?
C63 C62 H50A 110.1 . . ?
O6 C62 H50B 110.1 . . ?
C63 C62 H50B 110.1 . . ?
H50A C62 H50B 108.4 . . ?
N29 C97 C98 116.2(8) . . ?
N29 C97 C96 123.3(16) . . ?
C98 C97 C96 120.2(15) . . ?
O6 C61 C60 108.6(7) . . ?
O6 C61 H49A 110.0 . . ?
C60 C61 H49A 110.0 . . ?
O6 C61 H49B 110.0 . . ?
C60 C61 H49B 110.0 . . ?
H49A C61 H49B 108.4 . . ?
O8 C79 C80 107.1(7) . . ?
O8 C79 H73A 110.3 . . ?
C80 C79 H73A 110.3 . . ?
O8 C79 H73B 110.3 . . ?
C80 C79 H73B 110.3 . . ?
H73A C79 H73B 108.6 . . ?
N30 C89 C87 118.0(10) . . ?
N30 C89 C88 128.2(13) . . ?
C87 C89 C88 113.8(13) . . ?
C56 C55 C69 121.3(10) . . ?
C56 C55 H43 119.3 . . ?
C69 C55 H43 119.3 . . ?
N34 C60 C61 108.8(6) . . ?
N34 C60 H48A 109.9 . . ?
C61 C60 H48A 109.9 . . ?
N34 C60 H48B 109.9 . . ?
C61 C60 H48B 109.9 . . ?
H48A C60 H48B 108.3 . . ?
O8 C78 C77 104.3(7) . . ?
O8 C78 H72A 110.9 . . ?
C77 C78 H72A 110.9 . . ?
O8 C78 H72B 110.9 . . ?
C77 C78 H72B 110.9 . . ?
H72A C78 H72B 108.9 . . ?
C86 C85 C99 127.7(13) . . ?
C86 C85 H85 116.2 . . ?
C99 C85 H85 116.2 . . ?
O5 C63 C62 106.2(8) . . ?
O5 C63 H51A 110.5 . . ?
C62 C63 H51A 110.5 . . ?
O5 C63 H51B 110.5 . . ?
C62 C63 H51B 110.5 . . ?
H51A C63 H51B 108.7 . . ?
O7 C77 C78 107.4(8) . . ?
O7 C77 H71A 110.2 . . ?
C78 C77 H71A 110.2 . . ?
O7 C77 H71B 110.2 . . ?
C78 C77 H71B 110.2 . . ?
H71A C77 H71B 108.5 . . ?
N33 C75 C76 108.1(8) . . ?
N33 C75 H69A 110.1 . . ?
C76 C75 H69A 110.1 . . ?
N33 C75 H69B 110.1 . . ?
C76 C75 H69B 110.1 . . ?
H69A C75 H69B 108.4 . . ?
C86 C87 C89 131.4(13) . . ?
C86 C87 N28 115.1(12) . . ?
C89 C87 N28 113.5(7) . . ?
O5 C64 C65 106.9(7) . . ?
O5 C64 H52A 110.4 . . ?
C65 C64 H52A 110.4 . . ?
O5 C64 H52B 110.4 . . ?
C65 C64 H52B 110.4 . . ?
H52A C64 H52B 108.6 . . ?
C85 C86 C87 117.8(16) . . ?
C85 C86 H86 121.1 . . ?
C87 C86 H86 121.1 . . ?
N28 C98 C99 126.3(13) . . ?
N28 C98 C97 113.8(8) . . ?
C99 C98 C97 119.9(12) . . ?
C55 C69 C68 118.4(10) . . ?
C55 C69 H57 120.8 . . ?
C68 C69 H57 120.8 . . ?
C53 C54 C40 118.4(11) . . ?
C53 C54 H42 120.8 . . ?
C40 C54 H42 120.8 . . ?
C43 C44 H32A 109.5 . . ?
C43 C44 H32B 109.5 . . ?
H32A C44 H32B 109.5 . . ?
C43 C44 H32C 109.5 . . ?
H32A C44 H32C 109.5 . . ?
H32B C44 H32C 109.5 . . ?
C55 C56 C57 120.1(9) . . ?
C55 C56 H44 120.0 . . ?
C57 C56 H44 120.0 . . ?
C59 C58 H47A 109.5 . . ?
C59 C58 H47B 109.5 . . ?
H47A C58 H47B 109.5 . . ?
C59 C58 H47C 109.5 . . ?
H47A C58 H47C 109.5 . . ?
H47B C58 H47C 109.5 . . ?
C15 N13 Co10 150.8(5) . 1_655 ?
C48 O4 C49 113.3(10) . . ?
C48 O4 Co4 113.9(8) . . ?
C49 O4 Co4 115.0(7) . . ?
C47 O3 C46 116.3(12) . . ?
C47 O3 Co4 112.7(9) . . ?
C46 O3 Co4 112.9(7) . . ?
C108 O9 C109 121.1(10) . . ?
C108 O9 Co8 113.1(7) . . ?
C109 O9 Co8 109.8(7) . . ?
C112 N27 C110 122.4(11) . . ?
C112 N27 Co8 121.4(8) . . ?
C110 N27 Co8 116.2(9) . . ?
C1 N2 Co4 166.6(7) . 1_655 ?
N32 C81 C83 113.4(8) . . ?
N32 C81 C82 125.2(13) . . ?
C83 C81 C82 121.3(12) . . ?
N37 C42 C41 119.9(11) . . ?
N37 C42 C43 117.3(8) . . ?
C41 C42 C43 122.8(9) . . ?
N25 C104 C103 126.0(13) . . ?
N25 C104 C102 113.9(10) . . ?
C103 C104 C102 120.1(12) . . ?
N33 C73 C72 114.6(9) . . ?
N33 C73 C74 127.3(13) . . ?
C72 C73 C74 118.1(11) . . ?
N26 C113 C114 119.0(13) . . ?
N26 C113 C112 118.8(11) . . ?
C114 C113 C112 122.2(10) . . ?
C106 C105 N25 116.7(10) . . ?
C106 C105 H11A 108.1 . . ?
N25 C105 H11A 108.1 . . ?
C106 C105 H11B 108.1 . . ?
N25 C105 H11B 108.1 . . ?
H11A C105 H11B 107.3 . . ?
N27 C112 C111 126.7(15) . . ?
N27 C112 C113 108.6(9) . . ?
C111 C112 C113 124.7(13) . . ?
C100 C114 C113 118.3(12) . . ?
C100 C114 H101 120.9 . . ?
C113 C114 H101 120.9 . . ?
N30 C90 C91 107.9(8) . . ?
N30 C90 H90A 110.1 . . ?
C91 C90 H90A 110.1 . . ?
N30 C90 H90B 110.1 . . ?
C91 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?
N38 C52 C53 117.1(11) . . ?
N38 C52 C51 122.7(13) . . ?
C53 C52 C51 120.0(13) . . ?
C89 C88 H89A 109.5 . . ?
C89 C88 H89B 109.5 . . ?
H89A C88 H89B 109.5 . . ?
C89 C88 H89C 109.5 . . ?
H89A C88 H89C 109.5 . . ?
H89B C88 H89C 109.5 . . ?
O12 C93 C92 108.2(12) . . ?
O12 C93 H93A 110.1 . . ?
C92 C93 H93A 110.1 . . ?
O12 C93 H93B 110.1 . . ?
C92 C93 H93B 110.1 . . ?
H93A C93 H93B 108.4 . . ?
O7 C76 C75 108.9(9) . . ?
O7 C76 H70A 109.9 . . ?
C75 C76 H70A 109.9 . . ?
O7 C76 H70B 109.9 . . ?
C75 C76 H70B 109.9 . . ?
H70A C76 H70B 108.3 . . ?
O11 C91 C90 108.6(10) . . ?
O11 C91 H91A 110.0 . . ?
C90 C91 H91A 110.0 . . ?
O11 C91 H91B 110.0 . . ?
C90 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
N29 C95 C94 106.5(12) . . ?
N29 C95 H95A 110.4 . . ?
C94 C95 H95A 110.4 . . ?
N29 C95 H95B 110.4 . . ?
C94 C95 H95B 110.4 . . ?
H95A C95 H95B 108.6 . . ?
N39 C45 C46 113.8(11) . . ?
N39 C45 H33A 108.8 . . ?
C46 C45 H33A 108.8 . . ?
N39 C45 H33B 108.8 . . ?
C46 C45 H33B 108.8 . . ?
H33A C45 H33B 107.7 . . ?
N27 C110 C109 117.1(13) . . ?
N27 C110 H10A 108.0 . . ?
C109 C110 H10A 108.0 . . ?
N27 C110 H10B 108.0 . . ?
C109 C110 H10B 108.0 . . ?
H10A C110 H10B 107.3 . . ?
C70 C84 C83 106.1(16) . . ?
C70 C84 H78 127.0 . . ?
C83 C84 H78 127.0 . . ?
C104 C103 H11C 109.5 . . ?
C104 C103 H11D 109.5 . . ?
H11C C103 H11D 109.5 . . ?
C104 C103 H11E 109.5 . . ?
H11C C103 H11E 109.5 . . ?
H11D C103 H11E 109.5 . . ?
C105 C106 O10 103.1(8) . . ?
C105 C106 H10C 111.1 . . ?
O10 C106 H10C 111.1 . . ?
C105 C106 H10D 111.1 . . ?
O10 C106 H10D 111.1 . . ?
H10C C106 H10D 109.1 . . ?
C81 C82 H76A 109.5 . . ?
C81 C82 H76B 109.5 . . ?
H76A C82 H76B 109.5 . . ?
C81 C82 H76C 109.5 . . ?
H76A C82 H76C 109.5 . . ?
H76B C82 H76C 109.5 . . ?
O10 C107 C108 105.7(8) . . ?
O10 C107 H10E 110.6 . . ?
C108 C107 H10E 110.6 . . ?
O10 C107 H10F 110.6 . . ?
C108 C107 H10F 110.6 . . ?
H10E C107 H10F 108.7 . . ?
O4 C48 C47 104.6(10) . . ?
O4 C48 H36A 110.8 . . ?
C47 C48 H36A 110.8 . . ?
O4 C48 H36B 110.8 . . ?
C47 C48 H36B 110.8 . . ?
H36A C48 H36B 108.9 . . ?
C84 C70 C71 137.2(18) . . ?
C84 C70 H64 111.4 . . ?
C71 C70 H64 111.4 . . ?
O9 C108 C107 111.1(11) . . ?
O9 C108 H10G 109.4 . . ?
C107 C108 H10G 109.4 . . ?
O9 C108 H10H 109.4 . . ?
C107 C108 H10H 109.4 . . ?
H10G C108 H10H 108.0 . . ?
C72 C71 C70 107.8(13) . . ?
C72 C71 H65 126.1 . . ?
C70 C71 H65 126.1 . . ?
C73 C74 H68A 109.5 . . ?
C73 C74 H68B 109.5 . . ?
H68A C74 H68B 109.5 . . ?
C73 C74 H68C 109.5 . . ?
H68A C74 H68C 109.5 . . ?
H68B C74 H68C 109.5 . . ?
C102 C101 C100 114.9(13) . . ?
C102 C101 H113 122.5 . . ?
C100 C101 H113 122.5 . . ?
O3 C46 C45 103.0(11) . . ?
O3 C46 H34A 111.2 . . ?
C45 C46 H34A 111.2 . . ?
O3 C46 H34B 111.2 . . ?
C45 C46 H34B 111.2 . . ?
H34A C46 H34B 109.1 . . ?
C110 C109 O9 106.0(10) . . ?
C110 C109 H10I 110.5 . . ?
O9 C109 H10I 110.5 . . ?
C110 C109 H10J 110.5 . . ?
O9 C109 H10J 110.5 . . ?
H10I C109 H10J 108.7 . . ?
O3 C47 C48 108.2(13) . . ?
O3 C47 H35A 110.1 . . ?
C48 C47 H35A 110.1 . . ?
O3 C47 H35B 110.1 . . ?
C48 C47 H35B 110.1 . . ?
H35A C47 H35B 108.4 . . ?
C97 C96 H97A 109.5 . . ?
C97 C96 H97B 109.5 . . ?
H97A C96 H97B 109.5 . . ?
C97 C96 H97C 109.5 . . ?
H97A C96 H97C 109.5 . . ?
H97B C96 H97C 109.5 . . ?
C112 C111 H10K 109.5 . . ?
C112 C111 H10L 109.5 . . ?
H10K C111 H10L 109.5 . . ?
C112 C111 H10M 109.5 . . ?
H10K C111 H10M 109.5 . . ?
H10L C111 H10M 109.5 . . ?
C52 C51 H40A 109.5 . . ?
C52 C51 H40B 109.5 . . ?
H40A C51 H40B 109.5 . . ?
C52 C51 H40C 109.5 . . ?
H40A C51 H40C 109.5 . . ?
H40B C51 H40C 109.5 . . ?
C114 C100 C101 120.6(14) . . ?
C114 C100 H100 119.7 . . ?
C101 C100 H100 119.7 . . ?
H26C O26 H26D 108.0 . . ?
H14E O14 H14F 108.6 . . ?
H13E O13 H13F 108.8 . . ?
H17E O17 H17F 109.0 . . ?
H28C O28 H28D 108.8 . . ?
H23C O23 H23D 108.4 . . ?
H29C O29 H29D 108.6 . . ?
H21C O21 H21D 108.5 . . ?
H18C O18 H18D 107.9 . . ?
H20C O20 H20D 108.5 . . ?
H22C O22 H22D 107.7 . . ?
H25C O25 H25D 107.3 . . ?
H15E O15 H15F 108.3 . . ?
H24C O24 H24D 107.9 . . ?
H19F O19 H19G 107.0 . . ?
H30C O30 H30D 108.5 . . ?
H31C O31 H31D 108.5 . . ?
H32F O32 H32G 109.0 . . ?
H33E O33 H33F 108.8 . . ?
H34E O34 H34F 108.9 . . ?
H35F O35 H35E 111.3 . . ?
H37E O37 H37F 108.3 . . ?
H16E O16 H16F 108.5 . . ?
H38E O38 H38F 108.1 . . ?
H27D O27 H27C 123.5 . . ?

_refine_diff_density_max         1.254
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.125


# start Validation Reply Form
_vrf_PLAT417_Co-D5h-nanotube     
;
PROBLEM: Short Inter D-H..H-D
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT306_Co-D5h-nanotube     
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) 
RESPONSE: Though DIF-Fourier maps and HADD instructions were used, the H-atoms 
was still failed to add. It is very difficult to locate hydrogen atoms accurately 
using X-ray  data because these atoms have low scattering power.In addition, 
the severe disorder in the complex makes the situation even worse. 
;
# start Validation Reply Form
_vrf_PLAT341_Co-D5h-nanotube     
;
PROBLEM: Low Bond Precision on  C-C Bonds 
RESPONSE: The reasons to cause this problem are the porous structure and large 
solvated water molecules, which cause the dffriction poionts at high degree were weak. 
However, we are very confident refine bonds are the C-C bonds in our structure. 
;
# start Validation Reply Form
_vrf_PLAT412_Co-D5h-nanotube     
;
PROBLEM: Short Intra XH3 .. XHn     H95A   ..  H97A    
RESPONSE: RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
# start Validation Reply Form
_vrf_PLAT420_Co-D5h-nanotube     
;
PROBLEM: D-H Without Acceptor
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power.In addition, the severe 
disorder in the complex makes the situation even worse. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current results using HADD instructions are the best.
;
