# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1888721'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT112_shelx               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A         98 %Fit  
RESPONSE: This was tested with Platon which indicated that no space group
change was required.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C46 H75 Co2 N2 O P5), 3(C6 H14)'
_chemical_formula_sum            'C110 H192 Co4 N4 O2 P10'
_chemical_formula_weight         2148.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   15.12491(15)
_cell_length_b                   16.78345(17)
_cell_length_c                   24.6601(3)
_cell_angle_alpha                91.6386(8)
_cell_angle_beta                 104.4727(9)
_cell_angle_gamma                104.4205(9)
_cell_volume                     5842.71(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66170
_cell_measurement_theta_min      2.0040
_cell_measurement_theta_max      31.2940

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             2308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'dtrek-CrysAlisPro-abstract goniometer importe'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111808
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         31.207
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             34504
_reflns_number_gt                28849
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0485P)²+2.3102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34504
_refine_ls_number_parameters     1223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_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
Co11 Co 0.13151(2) 0.30285(2) 0.57441(2) 0.01118(4) Uani 1 1 d . . . . .
Co2 Co 0.79692(2) 0.95792(2) 0.76206(2) 0.01161(4) Uani 1 1 d . . . . .
Co1 Co 0.86355(2) 1.19041(2) 0.92183(2) 0.01093(4) Uani 1 1 d . . . . .
Co12 Co 0.19662(2) 0.52335(2) 0.74039(2) 0.01121(4) Uani 1 1 d . . . . .
P191 P 0.14250(3) 0.40537(2) 0.77143(2) 0.01486(7) Uani 1 1 d . . . . .
P151 P 0.10422(3) 0.37085(2) 0.49803(2) 0.01523(7) Uani 1 1 d . . . . .
P51 P 0.89204(3) 1.12618(2) 1.00014(2) 0.01502(7) Uani 1 1 d . . . . .
P71 P 0.65258(3) 0.91350(2) 0.71042(2) 0.01555(8) Uani 1 1 d . . . . .
P91 P 0.84424(3) 1.07182(2) 0.72455(2) 0.01589(8) Uani 1 1 d . . . . .
P61 P 0.91364(3) 1.32214(2) 0.95467(2) 0.01414(7) Uani 1 1 d . . . . .
P181 P 0.13880(3) 0.60979(2) 0.77813(2) 0.01586(8) Uani 1 1 d . . . . .
P171 P 0.33967(3) 0.56234(2) 0.79429(2) 0.01525(7) Uani 1 1 d . . . . .
P81 P 0.85649(3) 0.86970(2) 0.72765(2) 0.01658(8) Uani 1 1 d . . . . .
P161 P 0.08013(3) 0.17258(2) 0.53949(2) 0.01414(7) Uani 1 1 d . . . . .
O11 O 0.98888(7) 1.20337(6) 0.90994(4) 0.0144(2) Uani 1 1 d . . . . .
O111 O 0.00649(7) 0.28854(6) 0.58614(4) 0.0152(2) Uani 1 1 d . . . . .
N112 N 0.15475(8) 0.39638(7) 0.62187(5) 0.0120(2) Uani 1 1 d . . . . .
N12 N 0.84002(8) 1.09477(7) 0.87614(5) 0.0120(2) Uani 1 1 d . . . . .
N11 N 0.72718(8) 1.17033(7) 0.89198(5) 0.0117(2) Uani 1 1 d . . . . .
N111 N 0.26754(8) 0.32076(7) 0.60514(5) 0.0115(2) Uani 1 1 d . . . . .
C63 C 0.97349(13) 1.38298(10) 0.90797(7) 0.0253(3) Uani 1 1 d . . . . .
H63A H 1.026819 1.361969 0.904232 0.038 Uiso 1 1 calc R U . . .
H63B H 0.996957 1.440954 0.923666 0.038 Uiso 1 1 calc R U . . .
H63C H 0.928901 1.378745 0.870885 0.038 Uiso 1 1 calc R U . . .
C163 C 0.02670(12) 0.10963(10) 0.58792(7) 0.0226(3) Uani 1 1 d . . . . .
H16A H 0.073634 0.115317 0.624285 0.034 Uiso 1 1 calc R U . . .
H16B H 0.005200 0.051565 0.572407 0.034 Uiso 1 1 calc R U . . .
H16C H -0.027435 0.128169 0.593087 0.034 Uiso 1 1 calc R U . . .
C29 C 0.65041(10) 1.27607(9) 0.85285(6) 0.0164(3) Uani 1 1 d . . . . .
C129 C 0.34031(10) 0.20993(9) 0.63868(6) 0.0156(3) Uani 1 1 d . . . . .
C115 C 0.26328(10) 0.52171(8) 0.67367(6) 0.0126(3) Uani 1 1 d . . . . .
H115 H 0.328561 0.559063 0.680267 0.015 Uiso 1 1 calc R U . . .
C161 C 0.15240(11) 0.11181(9) 0.51820(7) 0.0218(3) Uani 1 1 d . . . . .
H16D H 0.175941 0.136059 0.487151 0.033 Uiso 1 1 calc R U . . .
H16E H 0.114018 0.054916 0.505852 0.033 Uiso 1 1 calc R U . . .
H16F H 0.206097 0.111780 0.550134 0.033 Uiso 1 1 calc R U . . .
C24 C 0.66614(10) 1.22280(8) 0.89557(6) 0.0138(3) Uani 1 1 d . . . . .
C162 C -0.02189(12) 0.15115(10) 0.47814(7) 0.0255(3) Uani 1 1 d . . . . .
H16G H -0.068052 0.179453 0.484934 0.038 Uiso 1 1 calc R U . . .
H16H H -0.051180 0.091452 0.471340 0.038 Uiso 1 1 calc R U . . .
H16I H -0.001264 0.171023 0.445158 0.038 Uiso 1 1 calc R U . . .
C124 C 0.32761(10) 0.26853(8) 0.59903(6) 0.0128(3) Uani 1 1 d . . . . .
C15 C 0.73261(10) 0.96612(8) 0.82916(6) 0.0129(3) Uani 1 1 d . . . . .
H15 H 0.667870 0.928476 0.824143 0.015 Uiso 1 1 calc R U . . .
C11 C 0.99867(10) 1.13454(9) 0.88684(6) 0.0134(3) Uani 1 1 d . . . . .
C19 C 0.55759(10) 0.96957(9) 0.87343(6) 0.0148(3) Uani 1 1 d . . . . .
H19 H 0.605975 0.946516 0.893594 0.018 Uiso 1 1 calc R U . . .
C20 C 0.46362(10) 0.92428(9) 0.86267(7) 0.0176(3) Uani 1 1 d . . . . .
H20 H 0.448498 0.870507 0.874769 0.021 Uiso 1 1 calc R U . . .
C62 C 0.83973(12) 1.38503(10) 0.97110(8) 0.0263(4) Uani 1 1 d . . . . .
H62A H 0.788449 1.384418 0.937572 0.039 Uiso 1 1 calc R U . . .
H62B H 0.878223 1.441960 0.983136 0.039 Uiso 1 1 calc R U . . .
H62C H 0.812763 1.362537 1.001434 0.039 Uiso 1 1 calc R U . . .
C191 C 0.01488(11) 0.37164(11) 0.76450(7) 0.0234(3) Uani 1 1 d . . . . .
H19A H -0.004186 0.414182 0.783383 0.035 Uiso 1 1 calc R U . . .
H19B H 0.000163 0.319867 0.781851 0.035 Uiso 1 1 calc R U . . .
H19C H -0.019562 0.362857 0.724550 0.035 Uiso 1 1 calc R U . . .
C120 C 0.53240(11) 0.56684(9) 0.64059(7) 0.0185(3) Uani 1 1 d . . . . .
H120 H 0.547984 0.621803 0.630490 0.022 Uiso 1 1 calc R U . . .
C117 C 0.30973(10) 0.39893(8) 0.63192(6) 0.0119(2) Uani 1 1 d . . . . .
C128 C 0.40378(11) 0.16288(9) 0.63582(7) 0.0211(3) Uani 1 1 d . . . . .
H128 H 0.413361 0.124083 0.662527 0.025 Uiso 1 1 calc R U . . .
C111 C -0.00424(10) 0.35636(9) 0.61018(6) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.58283(10) 1.04853(8) 0.85527(6) 0.0125(3) Uani 1 1 d . . . . .
C17 C 0.68540(10) 1.09124(8) 0.86707(6) 0.0117(2) Uani 1 1 d . . . . .
C93 C 0.97047(11) 1.11084(11) 0.72978(7) 0.0250(3) Uani 1 1 d . . . . .
H93A H 1.005574 1.126194 0.769384 0.038 Uiso 1 1 calc R U . . .
H93B H 0.980630 1.159464 0.708743 0.038 Uiso 1 1 calc R U . . .
H93C H 0.992897 1.067775 0.714020 0.038 Uiso 1 1 calc R U . . .
C13 C 0.89856(10) 0.98637(9) 0.84114(6) 0.0136(3) Uani 1 1 d . . . . .
H13 H 0.954860 0.963661 0.845528 0.016 Uiso 1 1 calc R U . . .
C16 C 0.75012(10) 1.04844(8) 0.85688(6) 0.0117(2) Uani 1 1 d . . . . .
C119 C 0.43811(10) 0.52172(9) 0.62902(6) 0.0146(3) Uani 1 1 d . . . . .
H119 H 0.390017 0.546044 0.610101 0.018 Uiso 1 1 calc R U . . .
C116 C 0.24502(9) 0.44130(8) 0.64317(6) 0.0115(2) Uani 1 1 d . . . . .
C133 C 0.36041(11) 0.33256(9) 0.51046(6) 0.0184(3) Uani 1 1 d . . . . .
H133 H 0.310767 0.359817 0.515291 0.022 Uiso 1 1 calc R U . . .
C13S C 0.22750(11) -0.19399(10) 0.63629(7) 0.0227(3) Uani 1 1 d . . . . .
H13M H 0.191504 -0.176872 0.601313 0.027 Uiso 1 1 calc R U . . .
H13N H 0.185714 -0.243756 0.646065 0.027 Uiso 1 1 calc R U . . .
C91 C 0.82221(13) 1.16573(10) 0.75094(8) 0.0258(3) Uani 1 1 d . . . . .
H91A H 0.754567 1.156004 0.748284 0.039 Uiso 1 1 calc R U . . .
H91B H 0.841527 1.210725 0.728382 0.039 Uiso 1 1 calc R U . . .
H91C H 0.858702 1.180888 0.790315 0.039 Uiso 1 1 calc R U . . .
C118 C 0.41223(10) 0.44112(8) 0.64461(6) 0.0122(3) Uani 1 1 d . . . . .
C114 C 0.18733(10) 0.56090(8) 0.66615(6) 0.0133(3) Uani 1 1 d . . . . .
H114 H 0.194260 0.620030 0.658519 0.016 Uiso 1 1 calc R U . . .
C153 C -0.01399(11) 0.38803(11) 0.47951(7) 0.0237(3) Uani 1 1 d . . . . .
H15A H -0.061461 0.335211 0.465784 0.036 Uiso 1 1 calc R U . . .
H15B H -0.018155 0.425884 0.450007 0.036 Uiso 1 1 calc R U . . .
H15C H -0.025701 0.412217 0.512826 0.036 Uiso 1 1 calc R U . . .
C23 C 0.50930(10) 1.08113(9) 0.82702(6) 0.0151(3) Uani 1 1 d . . . . .
H23 H 0.523930 1.134630 0.814446 0.018 Uiso 1 1 calc R U . . .
C53 C 1.01093(11) 1.11082(11) 1.01982(7) 0.0230(3) Uani 1 1 d . . . . .
H53A H 1.023812 1.086596 0.986937 0.034 Uiso 1 1 calc R U . . .
H53B H 1.015266 1.073488 1.049638 0.034 Uiso 1 1 calc R U . . .
H53C H 1.057489 1.164150 1.033437 0.034 Uiso 1 1 calc R U . . .
C41 C 1.09618(10) 1.13426(9) 0.88730(6) 0.0141(3) Uani 1 1 d . . . . .
C152 C 0.11001(14) 0.33962(11) 0.42750(7) 0.0278(4) Uani 1 1 d . . . . .
H15D H 0.173186 0.332830 0.429404 0.042 Uiso 1 1 calc R U . . .
H15E H 0.097491 0.382183 0.402501 0.042 Uiso 1 1 calc R U . . .
H15F H 0.062440 0.287127 0.412851 0.042 Uiso 1 1 calc R U . . .
C61 C 1.01093(13) 1.34563(11) 1.01862(8) 0.0318(4) Uani 1 1 d . . . . .
H61A H 0.986648 1.327461 1.050776 0.048 Uiso 1 1 calc R U . . .
H61B H 1.040231 1.405351 1.024678 0.048 Uiso 1 1 calc R U . . .
H61C H 1.058228 1.316711 1.014781 0.048 Uiso 1 1 calc R U . . .
C28 C 0.58524(11) 1.32253(10) 0.85286(7) 0.0231(3) Uani 1 1 d . . . . .
H28 H 0.573727 1.357836 0.823973 0.028 Uiso 1 1 calc R U . . .
C42 C 1.11919(11) 1.07486(10) 0.85581(7) 0.0213(3) Uani 1 1 d . . . . .
H42 H 1.069795 1.031467 0.832876 0.026 Uiso 1 1 calc R U . . .
C33 C 0.63813(11) 1.16943(9) 0.98797(7) 0.0190(3) Uani 1 1 d . . . . .
H33 H 0.689323 1.143114 0.984752 0.023 Uiso 1 1 calc R U . . .
C113 C 0.09731(10) 0.50218(9) 0.66091(6) 0.0132(3) Uani 1 1 d . . . . .
C27 C 0.53742(12) 1.31793(11) 0.89409(8) 0.0267(4) Uani 1 1 d . . . . .
H27 H 0.491762 1.348282 0.892794 0.032 Uiso 1 1 calc R U . . .
C35 C 0.67069(12) 1.22241(10) 1.04453(7) 0.0238(3) Uani 1 1 d . . . . .
H35A H 0.621088 1.248324 1.048633 0.036 Uiso 1 1 calc R U . . .
H35B H 0.728766 1.265381 1.045967 0.036 Uiso 1 1 calc R U . . .
H35C H 0.683063 1.187409 1.075169 0.036 Uiso 1 1 calc R U . . .
C52 C 0.88425(14) 1.15963(12) 1.06984(7) 0.0279(4) Uani 1 1 d . . . . .
H52A H 0.931002 1.212713 1.083942 0.042 Uiso 1 1 calc R U . . .
H52B H 0.896998 1.118201 1.095780 0.042 Uiso 1 1 calc R U . . .
H52C H 0.820573 1.165845 1.067043 0.042 Uiso 1 1 calc R U . . .
C131 C 0.24681(12) 0.10617(10) 0.68941(7) 0.0251(3) Uani 1 1 d . . . . .
H13A H 0.209482 0.079077 0.652103 0.038 Uiso 1 1 calc R U . . .
H13B H 0.205798 0.101084 0.714936 0.038 Uiso 1 1 calc R U . . .
H13C H 0.297718 0.079748 0.704087 0.038 Uiso 1 1 calc R U . . .
C14S C 0.31337(11) -0.21647(10) 0.62514(7) 0.0225(3) Uani 1 1 d . . . . .
H14A H 0.359048 -0.165302 0.620320 0.027 Uiso 1 1 calc R U . . .
H14B H 0.344636 -0.240360 0.658495 0.027 Uiso 1 1 calc R U . . .
C127 C 0.45285(12) 0.17155(10) 0.59504(7) 0.0243(3) Uani 1 1 d . . . . .
H127 H 0.497121 0.140312 0.594486 0.029 Uiso 1 1 calc R U . . .
C123 C 0.48538(10) 0.40653(9) 0.67079(6) 0.0148(3) Uani 1 1 d . . . . .
H123 H 0.470317 0.351880 0.681478 0.018 Uiso 1 1 calc R U . . .
C121 C 0.60383(11) 0.53143(10) 0.66694(7) 0.0192(3) Uani 1 1 d . . . . .
H121 H 0.668357 0.561940 0.674958 0.023 Uiso 1 1 calc R U . . .
C46 C 1.17158(10) 1.19804(9) 0.91920(6) 0.0179(3) Uani 1 1 d . . . . .
H46 H 1.158745 1.239652 0.940624 0.022 Uiso 1 1 calc R U . . .
C193 C 0.15952(13) 0.31197(9) 0.74020(7) 0.0243(3) Uani 1 1 d . . . . .
H19D H 0.122015 0.300566 0.700844 0.036 Uiso 1 1 calc R U . . .
H19E H 0.138990 0.265144 0.761070 0.036 Uiso 1 1 calc R U . . .
H19F H 0.226670 0.320168 0.741955 0.036 Uiso 1 1 calc R U . . .
C14 C 0.80931(10) 0.92755(9) 0.83829(6) 0.0129(3) Uani 1 1 d . . . . .
H14 H 0.803592 0.869600 0.848518 0.015 Uiso 1 1 calc R U . . .
C130 C 0.28977(11) 0.19790(9) 0.68486(6) 0.0176(3) Uani 1 1 d . . . . .
H130 H 0.237101 0.225489 0.675629 0.021 Uiso 1 1 calc R U . . .
C2S C 0.74825(13) 1.60351(11) 0.82512(8) 0.0303(4) Uani 1 1 d . . . . .
H2SA H 0.709182 1.616799 0.789713 0.036 Uiso 1 1 calc R U . . .
H2SB H 0.711485 1.551824 0.835941 0.036 Uiso 1 1 calc R U . . .
C141 C -0.10237(10) 0.35419(9) 0.60990(6) 0.0148(3) Uani 1 1 d . . . . .
C135 C 0.32726(12) 0.28482(11) 0.45212(7) 0.0248(3) Uani 1 1 d . . . . .
H13D H 0.315870 0.322888 0.423366 0.037 Uiso 1 1 calc R U . . .
H13E H 0.268529 0.241858 0.449212 0.037 Uiso 1 1 calc R U . . .
H13F H 0.376142 0.259112 0.446385 0.037 Uiso 1 1 calc R U . . .
C134 C 0.45149(14) 0.39970(11) 0.51341(8) 0.0296(4) Uani 1 1 d . . . . .
H13G H 0.498942 0.374143 0.505227 0.044 Uiso 1 1 calc R U . . .
H13H H 0.475791 0.429189 0.551201 0.044 Uiso 1 1 calc R U . . .
H13I H 0.438039 0.438729 0.485686 0.044 Uiso 1 1 calc R U . . .
C12 C 0.91626(10) 1.07038(9) 0.86697(6) 0.0127(3) Uani 1 1 d . . . . .
C73 C 0.62740(12) 0.88110(11) 0.63520(7) 0.0237(3) Uani 1 1 d . . . . .
H73A H 0.658897 0.926353 0.616688 0.036 Uiso 1 1 calc R U . . .
H73B H 0.558896 0.866997 0.618188 0.036 Uiso 1 1 calc R U . . .
H73C H 0.650950 0.832662 0.630550 0.036 Uiso 1 1 calc R U . . .
C21 C 0.39174(11) 0.95760(10) 0.83420(7) 0.0198(3) Uani 1 1 d . . . . .
H21 H 0.327377 0.926790 0.826571 0.024 Uiso 1 1 calc R U . . .
C122 C 0.57992(10) 0.45111(10) 0.68140(6) 0.0180(3) Uani 1 1 d . . . . .
H122 H 0.628499 0.426234 0.698712 0.022 Uiso 1 1 calc R U . . .
C1 C 0.44731(12) -0.00310(10) 0.49170(7) 0.0232(3) Uani 1 1 d . . . . .
H1A H 0.419135 -0.031971 0.453351 0.028 Uiso 1 1 calc R U . . .
H1B H 0.438484 0.053381 0.490407 0.028 Uiso 1 1 calc R U . . .
C125 C 0.37448(10) 0.27470(9) 0.55598(6) 0.0151(3) Uani 1 1 d . . . . .
C34 C 0.54943(14) 1.10072(11) 0.98732(8) 0.0307(4) Uani 1 1 d . . . . .
H34A H 0.564801 1.065536 1.017404 0.046 Uiso 1 1 calc R U . . .
H34B H 0.526893 1.067321 0.950893 0.046 Uiso 1 1 calc R U . . .
H34C H 0.499858 1.125368 0.993250 0.046 Uiso 1 1 calc R U . . .
C81 C 0.88606(14) 0.88085(11) 0.65967(7) 0.0282(4) Uani 1 1 d . . . . .
H81A H 0.829454 0.882254 0.630253 0.042 Uiso 1 1 calc R U . . .
H81B H 0.908962 0.833890 0.650271 0.042 Uiso 1 1 calc R U . . .
H81C H 0.935501 0.932329 0.662328 0.042 Uiso 1 1 calc R U . . .
C112 C 0.07850(10) 0.42006(9) 0.63162(6) 0.0129(3) Uani 1 1 d . . . . .
C181 C 0.20812(13) 0.71882(10) 0.79334(7) 0.0257(4) Uani 1 1 d . . . . .
H18A H 0.266982 0.723180 0.822534 0.039 Uiso 1 1 calc R U . . .
H18B H 0.171089 0.751773 0.806526 0.039 Uiso 1 1 calc R U . . .
H18C H 0.223147 0.739473 0.759052 0.039 Uiso 1 1 calc R U . . .
C2 C 0.39451(12) -0.04852(11) 0.53140(7) 0.0263(3) Uani 1 1 d . . . . .
H2A H 0.401121 -0.105741 0.531605 0.032 Uiso 1 1 calc R U . . .
H2B H 0.423976 -0.020903 0.570018 0.032 Uiso 1 1 calc R U . . .
C71 C 0.57572(12) 0.82165(10) 0.73000(7) 0.0259(3) Uani 1 1 d . . . . .
H71A H 0.604472 0.775326 0.730420 0.039 Uiso 1 1 calc R U . . .
H71B H 0.513554 0.807069 0.702524 0.039 Uiso 1 1 calc R U . . .
H71C H 0.568224 0.833687 0.767463 0.039 Uiso 1 1 calc R U . . .
C30 C 0.69981(11) 1.28365(10) 0.80609(7) 0.0208(3) Uani 1 1 d . . . . .
H30 H 0.749778 1.253058 0.815127 0.025 Uiso 1 1 calc R U . . .
C25 C 0.62097(10) 1.22150(9) 0.93923(6) 0.0163(3) Uani 1 1 d . . . . .
C3S C 0.76761(12) 1.67290(11) 0.87088(7) 0.0253(3) Uani 1 1 d . . . . .
H3SA H 0.810105 1.722964 0.861939 0.030 Uiso 1 1 calc R U . . .
H3SB H 0.801128 1.656901 0.907046 0.030 Uiso 1 1 calc R U . . .
C32 C 0.63112(12) 1.24578(11) 0.74898(7) 0.0242(3) Uani 1 1 d . . . . .
H32A H 0.605768 1.186361 0.750306 0.036 Uiso 1 1 calc R U . . .
H32B H 0.664768 1.254586 0.719563 0.036 Uiso 1 1 calc R U . . .
H32C H 0.578950 1.272229 0.740606 0.036 Uiso 1 1 calc R U . . .
C12S C 0.25258(13) -0.12512(11) 0.68324(8) 0.0273(4) Uani 1 1 d . . . . .
H12A H 0.290121 -0.074015 0.672216 0.033 Uiso 1 1 calc R U . . .
H12B H 0.292628 -0.140296 0.717537 0.033 Uiso 1 1 calc R U . . .
C182 C 0.10991(13) 0.59508(11) 0.84606(7) 0.0257(3) Uani 1 1 d . . . . .
H18D H 0.059512 0.543968 0.842372 0.039 Uiso 1 1 calc R U . . .
H18E H 0.088493 0.642041 0.857181 0.039 Uiso 1 1 calc R U . . .
H18F H 0.166350 0.591413 0.874774 0.039 Uiso 1 1 calc R U . . .
C26 C 0.55645(11) 1.26899(10) 0.93713(7) 0.0239(3) Uani 1 1 d . . . . .
H26 H 0.524947 1.267478 0.966085 0.029 Uiso 1 1 calc R U . . .
C51 C 0.81763(12) 1.02022(10) 0.99115(7) 0.0239(3) Uani 1 1 d . . . . .
H51A H 0.750963 1.020762 0.982923 0.036 Uiso 1 1 calc R U . . .
H51B H 0.834429 0.993798 1.025796 0.036 Uiso 1 1 calc R U . . .
H51C H 0.827562 0.989236 0.959910 0.036 Uiso 1 1 calc R U . . .
C82 C 0.78909(13) 0.76019(10) 0.71504(8) 0.0267(4) Uani 1 1 d . . . . .
H82A H 0.775901 0.740971 0.750073 0.040 Uiso 1 1 calc R U . . .
H82B H 0.826239 0.727199 0.702008 0.040 Uiso 1 1 calc R U . . .
H82C H 0.729263 0.754099 0.686315 0.040 Uiso 1 1 calc R U . . .
C92 C 0.79840(13) 1.07706(11) 0.64877(7) 0.0257(3) Uani 1 1 d . . . . .
H92A H 0.811029 1.032641 0.627719 0.039 Uiso 1 1 calc R U . . .
H92B H 0.829714 1.130644 0.638381 0.039 Uiso 1 1 calc R U . . .
H92C H 0.729975 1.070705 0.639783 0.039 Uiso 1 1 calc R U . . .
C45 C 1.26457(11) 1.20174(11) 0.92018(7) 0.0234(3) Uani 1 1 d . . . . .
H45 H 1.314225 1.245954 0.942038 0.028 Uiso 1 1 calc R U . . .
C43 C 1.21282(11) 1.07837(11) 0.85757(8) 0.0252(4) Uani 1 1 d . . . . .
H43 H 1.226429 1.036812 0.836527 0.030 Uiso 1 1 calc R U . . .
C4S C 0.67865(12) 1.69382(11) 0.87788(7) 0.0249(3) Uani 1 1 d . . . . .
H4SA H 0.634414 1.642911 0.884378 0.030 Uiso 1 1 calc R U . . .
H4SB H 0.647322 1.713225 0.842452 0.030 Uiso 1 1 calc R U . . .
C126 C 0.43694(11) 0.22594(10) 0.55521(7) 0.0214(3) Uani 1 1 d . . . . .
H126 H 0.469199 0.230425 0.526495 0.026 Uiso 1 1 calc R U . . .
C146 C -0.17400(11) 0.28423(10) 0.58378(7) 0.0221(3) Uani 1 1 d . . . . .
H146 H -0.158168 0.240577 0.566218 0.026 Uiso 1 1 calc R U . . .
C172 C 0.41943(12) 0.65632(10) 0.77883(7) 0.0253(3) Uani 1 1 d . . . . .
H17A H 0.430223 0.646695 0.741919 0.038 Uiso 1 1 calc R U . . .
H17B H 0.479993 0.669725 0.807767 0.038 Uiso 1 1 calc R U . . .
H17C H 0.390420 0.702465 0.778598 0.038 Uiso 1 1 calc R U . . .
C132 C 0.35617(12) 0.23718(10) 0.74225(7) 0.0227(3) Uani 1 1 d . . . . .
H13J H 0.411110 0.214205 0.750715 0.034 Uiso 1 1 calc R U . . .
H13K H 0.322303 0.225309 0.771406 0.034 Uiso 1 1 calc R U . . .
H13L H 0.377505 0.297129 0.741298 0.034 Uiso 1 1 calc R U . . .
C22 C 0.41501(10) 1.03631(10) 0.81706(6) 0.0180(3) Uani 1 1 d . . . . .
H22 H 0.366141 1.059921 0.798322 0.022 Uiso 1 1 calc R U . . .
C31 C 0.74795(13) 1.37416(11) 0.80146(8) 0.0311(4) Uani 1 1 d . . . . .
H31A H 0.699585 1.403928 0.788613 0.047 Uiso 1 1 calc R U . . .
H31B H 0.786089 1.376662 0.774439 0.047 Uiso 1 1 calc R U . . .
H31C H 0.788939 1.399729 0.838383 0.047 Uiso 1 1 calc R U . . .
C151 C 0.18023(12) 0.47634(10) 0.50907(7) 0.0239(3) Uani 1 1 d . . . . .
H15G H 0.171222 0.506029 0.541215 0.036 Uiso 1 1 calc R U . . .
H15H H 0.163717 0.504658 0.475285 0.036 Uiso 1 1 calc R U . . .
H15I H 0.246574 0.474948 0.516650 0.036 Uiso 1 1 calc R U . . .
C72 C 0.57720(11) 0.98480(11) 0.70615(7) 0.0240(3) Uani 1 1 d . . . . .
H72A H 0.575457 1.001910 0.744115 0.036 Uiso 1 1 calc R U . . .
H72B H 0.512917 0.956990 0.683665 0.036 Uiso 1 1 calc R U . . .
H72C H 0.602992 1.033558 0.688397 0.036 Uiso 1 1 calc R U . . .
C192 C 0.18567(12) 0.39090(11) 0.84596(7) 0.0246(3) Uani 1 1 d . . . . .
H19G H 0.253139 0.393078 0.854568 0.037 Uiso 1 1 calc R U . . .
H19H H 0.150220 0.337071 0.853725 0.037 Uiso 1 1 calc R U . . .
H19I H 0.176711 0.434837 0.869389 0.037 Uiso 1 1 calc R U . . .
C142 C -0.13004(12) 0.41635(11) 0.63508(9) 0.0311(4) Uani 1 1 d . . . . .
C171 C 0.36283(12) 0.58730(10) 0.87062(6) 0.0230(3) Uani 1 1 d . . . . .
H17D H 0.339579 0.635191 0.877431 0.035 Uiso 1 1 calc R U . . .
H17E H 0.431085 0.600196 0.888210 0.035 Uiso 1 1 calc R U . . .
H17F H 0.330133 0.539800 0.886822 0.035 Uiso 1 1 calc R U . . .
C144 C -0.29393(11) 0.33973(11) 0.60759(7) 0.0245(3) Uani 1 1 d . . . . .
H144 H -0.358235 0.334772 0.606729 0.029 Uiso 1 1 calc R U . . .
C6S C 0.60695(13) 1.77904(12) 0.93259(8) 0.0312(4) Uani 1 1 d . . . . .
H6SA H 0.574344 1.796484 0.897245 0.047 Uiso 1 1 calc R U . . .
H6SB H 0.623073 1.823567 0.962833 0.047 Uiso 1 1 calc R U . . .
H6SC H 0.565391 1.729538 0.941868 0.047 Uiso 1 1 calc R U . . .
C173 C 0.41335(11) 0.48990(11) 0.79573(7) 0.0238(3) Uani 1 1 d . . . . .
H17G H 0.385743 0.439355 0.811165 0.036 Uiso 1 1 calc R U . . .
H17H H 0.477436 0.515549 0.819388 0.036 Uiso 1 1 calc R U . . .
H17I H 0.416146 0.476186 0.757406 0.036 Uiso 1 1 calc R U . . .
C3 C 0.28993(14) -0.05147(13) 0.51540(9) 0.0353(4) Uani 1 1 d . . . . .
H3A H 0.259364 -0.081914 0.478184 0.053 Uiso 1 1 calc R U . . .
H3B H 0.282761 0.004957 0.514450 0.053 Uiso 1 1 calc R U . . .
H3C H 0.260199 -0.079362 0.543236 0.053 Uiso 1 1 calc R U . . .
C143 C -0.22446(12) 0.40912(12) 0.63331(9) 0.0326(4) Uani 1 1 d . . . . .
H143 H -0.240964 0.452947 0.650191 0.039 Uiso 1 1 calc R U . . .
C16S C 0.37785(13) -0.29540(11) 0.56179(9) 0.0309(4) Uani 1 1 d . . . . .
H16J H 0.358595 -0.338808 0.530515 0.046 Uiso 1 1 calc R U . . .
H16K H 0.414369 -0.313856 0.595441 0.046 Uiso 1 1 calc R U . . .
H16L H 0.416996 -0.245050 0.551834 0.046 Uiso 1 1 calc R U . . .
C44 C 1.28626(11) 1.14171(11) 0.88963(7) 0.0237(3) Uani 1 1 d . . . . .
H44 H 1.350128 1.144160 0.890759 0.028 Uiso 1 1 calc R U . . .
C21S C 0.54160(13) 1.49267(11) 0.99028(7) 0.0284(4) Uani 1 1 d . . . . .
H21A H 0.555756 1.441711 1.005052 0.034 Uiso 1 1 calc R U . . .
H21B H 0.523129 1.483615 0.948679 0.034 Uiso 1 1 calc R U . . .
C15S C 0.29011(12) -0.27750(11) 0.57359(7) 0.0253(3) Uani 1 1 d . . . . .
H15J H 0.256071 -0.255039 0.540425 0.030 Uiso 1 1 calc R U . . .
H15K H 0.247294 -0.329927 0.579171 0.030 Uiso 1 1 calc R U . . .
C183 C 0.02713(12) 0.62730(11) 0.73697(7) 0.0263(4) Uani 1 1 d . . . . .
H18G H 0.034558 0.645834 0.700649 0.039 Uiso 1 1 calc R U . . .
H18H H 0.010589 0.669708 0.757628 0.039 Uiso 1 1 calc R U . . .
H18I H -0.023314 0.575692 0.730680 0.039 Uiso 1 1 calc R U . . .
C83 C 0.96864(12) 0.85451(11) 0.77019(7) 0.0270(4) Uani 1 1 d . . . . .
H83A H 1.018951 0.905911 0.774781 0.040 Uiso 1 1 calc R U . . .
H83B H 0.985088 0.810348 0.751222 0.040 Uiso 1 1 calc R U . . .
H83C H 0.961625 0.839192 0.807242 0.040 Uiso 1 1 calc R U . . .
C5S C 0.69725(12) 1.75967(11) 0.92612(7) 0.0246(3) Uani 1 1 d . . . . .
H5SA H 0.740863 1.810902 0.919522 0.030 Uiso 1 1 calc R U . . .
H5SB H 0.728875 1.740587 0.961600 0.030 Uiso 1 1 calc R U . . .
C11S C 0.16605(15) -0.10794(12) 0.69674(9) 0.0353(4) Uani 1 1 d . . . . .
H11A H 0.128629 -0.088616 0.663849 0.053 Uiso 1 1 calc R U . . .
H11B H 0.186288 -0.065360 0.728595 0.053 Uiso 1 1 calc R U . . .
H11C H 0.127407 -0.158763 0.706476 0.053 Uiso 1 1 calc R U . . .
C145 C -0.26806(12) 0.27672(12) 0.58277(8) 0.0300(4) Uani 1 1 d . . . . .
H145 H -0.315190 0.228003 0.564932 0.036 Uiso 1 1 calc R U . . .
C1S C 0.83866(15) 1.58950(13) 0.81481(10) 0.0413(5) Uani 1 1 d . . . . .
H1SA H 0.822399 1.547243 0.783102 0.062 Uiso 1 1 calc R U . . .
H1SB H 0.874689 1.570971 0.848604 0.062 Uiso 1 1 calc R U . . .
H1SC H 0.877052 1.641290 0.806103 0.062 Uiso 1 1 calc R U . . .
C22S C 0.63074(14) 1.56372(11) 1.00917(8) 0.0334(4) Uani 1 1 d . . . . .
H22A H 0.618829 1.613121 0.990806 0.040 Uiso 1 1 calc R U . . .
H22B H 0.645087 1.577060 1.050325 0.040 Uiso 1 1 calc R U . . .
C23S C 0.71640(17) 1.54492(15) 0.99542(10) 0.0467(5) Uani 1 1 d . . . . .
H23A H 0.702877 1.531796 0.954710 0.070 Uiso 1 1 calc R U . . .
H23B H 0.730483 1.497614 1.014845 0.070 Uiso 1 1 calc R U . . .
H23C H 0.771066 1.593246 1.007831 0.070 Uiso 1 1 calc R U . . .
H113 H 0.0448(13) 0.5229(11) 0.6568(7) 0.021(5) Uiso 1 1 d . . . . .
H142 H -0.0846(16) 0.4644(14) 0.6537(10) 0.047(7) Uiso 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
Co11 N112 1.8364(11) . ?
Co11 O111 1.9411(10) . ?
Co11 N111 1.9486(12) . ?
Co11 P161 2.1993(4) . ?
Co11 P151 2.2338(4) . ?
Co2 C14 1.9380(14) . ?
Co2 C13 2.1159(14) . ?
Co2 C15 2.1357(14) . ?
Co2 P71 2.1654(4) . ?
Co2 P81 2.1676(4) . ?
Co2 P91 2.1847(4) . ?
Co1 N12 1.8397(11) . ?
Co1 N11 1.9469(12) . ?
Co1 O11 1.9501(10) . ?
Co1 P61 2.2079(4) . ?
Co1 P51 2.2387(4) . ?
Co12 C114 1.9366(14) . ?
Co12 C113 2.1087(14) . ?
Co12 C115 2.1367(14) . ?
Co12 P171 2.1642(4) . ?
Co12 P181 2.1672(4) . ?
Co12 P191 2.1839(4) . ?
P191 C193 1.8296(16) . ?
P191 C191 1.8333(16) . ?
P191 C192 1.8353(16) . ?
P151 C151 1.8255(17) . ?
P151 C153 1.8288(16) . ?
P151 C152 1.8315(17) . ?
P51 C51 1.8260(17) . ?
P51 C53 1.8268(16) . ?
P51 C52 1.8336(16) . ?
P71 C73 1.8350(16) . ?
P71 C72 1.8357(16) . ?
P71 C71 1.8416(17) . ?
P91 C91 1.8248(16) . ?
P91 C93 1.8275(16) . ?
P91 C92 1.8364(17) . ?
P61 C63 1.8210(17) . ?
P61 C62 1.8213(16) . ?
P61 C61 1.8231(17) . ?
P181 C183 1.8376(17) . ?
P181 C182 1.8424(17) . ?
P181 C181 1.8430(17) . ?
P171 C173 1.8381(16) . ?
P171 C171 1.8421(16) . ?
P171 C172 1.8454(17) . ?
P81 C83 1.8396(17) . ?
P81 C82 1.8411(17) . ?
P81 C81 1.8429(17) . ?
P161 C161 1.8229(15) . ?
P161 C163 1.8233(16) . ?
P161 C162 1.8235(16) . ?
O11 C11 1.3306(16) . ?
O111 C111 1.3322(16) . ?
N112 C116 1.3470(17) . ?
N112 C112 1.3810(17) . ?
N12 C16 1.3449(17) . ?
N12 C12 1.3814(17) . ?
N11 C17 1.3711(17) . ?
N11 C24 1.4412(17) . ?
N111 C117 1.3738(17) . ?
N111 C124 1.4402(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C29 C28 1.401(2) . ?
C29 C24 1.414(2) . ?
C29 C30 1.515(2) . ?
C129 C128 1.3992(19) . ?
C129 C124 1.420(2) . ?
C129 C130 1.514(2) . ?
C115 C114 1.4365(18) . ?
C115 C116 1.4545(18) . ?
C115 H115 1.0000 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C24 C25 1.410(2) . ?
C162 H16G 0.9800 . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C124 C125 1.409(2) . ?
C15 C14 1.4378(18) . ?
C15 C16 1.4559(18) . ?
C15 H15 1.0000 . ?
C11 C12 1.396(2) . ?
C11 C41 1.4732(19) . ?
C19 C20 1.389(2) . ?
C19 C18 1.404(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C120 C121 1.391(2) . ?
C120 C119 1.391(2) . ?
C120 H120 0.9500 . ?
C117 C116 1.4183(18) . ?
C117 C118 1.4836(19) . ?
C128 C127 1.382(2) . ?
C128 H128 0.9500 . ?
C111 C112 1.3997(19) . ?
C111 C141 1.4740(19) . ?
C18 C23 1.3997(19) . ?
C18 C17 1.4879(19) . ?
C17 C16 1.4143(18) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C13 C14 1.445(2) . ?
C13 C12 1.4633(19) . ?
C13 H13 1.0000 . ?
C119 C118 1.404(2) . ?
C119 H119 0.9500 . ?
C133 C125 1.515(2) . ?
C133 C135 1.529(2) . ?
C133 C134 1.531(2) . ?
C133 H133 1.0000 . ?
C13S C12S 1.519(2) . ?
C13S C14S 1.524(2) . ?
C13S H13M 0.9900 . ?
C13S H13N 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C118 C123 1.4009(19) . ?
C114 C113 1.442(2) . ?
C114 H114 1.0000 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C23 C22 1.393(2) . ?
C23 H23 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C41 C46 1.400(2) . ?
C41 C42 1.408(2) . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C28 C27 1.381(3) . ?
C28 H28 0.9500 . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C33 C25 1.514(2) . ?
C33 C35 1.532(2) . ?
C33 C34 1.532(2) . ?
C33 H33 1.0000 . ?
C113 C112 1.4654(19) . ?
C113 H113 0.928(18) . ?
C27 C26 1.378(3) . ?
C27 H27 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C131 C130 1.534(2) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C14S C15S 1.520(2) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C127 C126 1.378(2) . ?
C127 H127 0.9500 . ?
C123 C122 1.393(2) . ?
C123 H123 0.9500 . ?
C121 C122 1.387(2) . ?
C121 H121 0.9500 . ?
C46 C45 1.386(2) . ?
C46 H46 0.9500 . ?
C193 H19D 0.9800 . ?
C193 H19E 0.9800 . ?
C193 H19F 0.9800 . ?
C14 H14 1.0000 . ?
C130 C132 1.534(2) . ?
C130 H130 1.0000 . ?
C2S C3S 1.518(2) . ?
C2S C1S 1.523(3) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C141 C146 1.393(2) . ?
C141 C142 1.400(2) . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C21 C22 1.387(2) . ?
C21 H21 0.9500 . ?
C122 H122 0.9500 . ?
C1 C1 1.519(3) 2_656 ?
C1 C2 1.519(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C125 C126 1.398(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C2 C3 1.519(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C30 C31 1.533(2) . ?
C30 C32 1.535(2) . ?
C30 H30 1.0000 . ?
C25 C26 1.398(2) . ?
C3S C4S 1.520(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12S C11S 1.519(3) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C26 H26 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C45 C44 1.391(2) . ?
C45 H45 0.9500 . ?
C43 C44 1.383(2) . ?
C43 H43 0.9500 . ?
C4S C5S 1.523(2) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C126 H126 0.9500 . ?
C146 C145 1.391(2) . ?
C146 H146 0.9500 . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 0.9800 . ?
C132 H13J 0.9800 . ?
C132 H13K 0.9800 . ?
C132 H13L 0.9800 . ?
C22 H22 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C142 C143 1.392(2) . ?
C142 H142 0.94(2) . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C144 C143 1.370(2) . ?
C144 C145 1.391(2) . ?
C144 H144 0.9500 . ?
C6S C5S 1.524(2) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C143 H143 0.9500 . ?
C16S C15S 1.524(2) . ?
C16S H16J 0.9800 . ?
C16S H16K 0.9800 . ?
C16S H16L 0.9800 . ?
C44 H44 0.9500 . ?
C21S C22S 1.520(3) . ?
C21S C21S 1.524(4) 2_687 ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C15S H15J 0.9900 . ?
C15S H15K 0.9900 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C145 H145 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C22S C23S 1.520(3) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 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
N112 Co11 O111 80.64(5) . . ?
N112 Co11 N111 81.34(5) . . ?
O111 Co11 N111 149.73(5) . . ?
N112 Co11 P161 160.33(4) . . ?
O111 Co11 P161 85.55(3) . . ?
N111 Co11 P161 104.67(3) . . ?
N112 Co11 P151 92.29(4) . . ?
O111 Co11 P151 95.40(3) . . ?
N111 Co11 P151 109.45(4) . . ?
P161 Co11 P151 102.946(16) . . ?
C14 Co2 C13 41.46(6) . . ?
C14 Co2 C15 40.98(5) . . ?
C13 Co2 C15 68.34(5) . . ?
C14 Co2 P71 111.80(4) . . ?
C13 Co2 P71 151.81(4) . . ?
C15 Co2 P71 84.52(4) . . ?
C14 Co2 P81 101.04(4) . . ?
C13 Co2 P81 96.71(4) . . ?
C15 Co2 P81 136.88(4) . . ?
P71 Co2 P81 98.187(16) . . ?
C14 Co2 P91 134.87(4) . . ?
C13 Co2 P91 98.65(4) . . ?
C15 Co2 P91 117.20(4) . . ?
P71 Co2 P91 100.531(17) . . ?
P81 Co2 P91 104.660(17) . . ?
N12 Co1 N11 81.02(5) . . ?
N12 Co1 O11 80.61(5) . . ?
N11 Co1 O11 150.28(5) . . ?
N12 Co1 P61 160.91(4) . . ?
N11 Co1 P61 104.74(4) . . ?
O11 Co1 P61 86.27(3) . . ?
N12 Co1 P51 92.44(4) . . ?
N11 Co1 P51 108.65(4) . . ?
O11 Co1 P51 95.29(3) . . ?
P61 Co1 P51 102.586(16) . . ?
C114 Co12 C113 41.48(6) . . ?
C114 Co12 C115 40.93(5) . . ?
C113 Co12 C115 68.42(5) . . ?
C114 Co12 P171 112.37(4) . . ?
C113 Co12 P171 152.34(4) . . ?
C115 Co12 P171 84.87(4) . . ?
C114 Co12 P181 100.81(4) . . ?
C113 Co12 P181 96.90(4) . . ?
C115 Co12 P181 136.31(4) . . ?
P171 Co12 P181 97.722(16) . . ?
C114 Co12 P191 134.04(4) . . ?
C113 Co12 P191 97.45(4) . . ?
C115 Co12 P191 117.58(4) . . ?
P171 Co12 P191 101.348(16) . . ?
P181 Co12 P191 104.712(16) . . ?
C193 P191 C191 99.89(8) . . ?
C193 P191 C192 98.77(8) . . ?
C191 P191 C192 98.87(8) . . ?
C193 P191 Co12 118.32(6) . . ?
C191 P191 Co12 117.35(6) . . ?
C192 P191 Co12 119.70(6) . . ?
C151 P151 C153 101.93(8) . . ?
C151 P151 C152 100.40(9) . . ?
C153 P151 C152 98.81(8) . . ?
C151 P151 Co11 112.25(6) . . ?
C153 P151 Co11 113.16(6) . . ?
C152 P151 Co11 126.84(6) . . ?
C51 P51 C53 101.94(8) . . ?
C51 P51 C52 99.87(9) . . ?
C53 P51 C52 99.19(8) . . ?
C51 P51 Co1 112.30(6) . . ?
C53 P51 Co1 113.17(6) . . ?
C52 P51 Co1 126.91(6) . . ?
C73 P71 C72 99.20(8) . . ?
C73 P71 C71 98.26(8) . . ?
C72 P71 C71 99.80(8) . . ?
C73 P71 Co2 120.89(6) . . ?
C72 P71 Co2 116.78(6) . . ?
C71 P71 Co2 117.90(6) . . ?
C91 P91 C93 99.20(8) . . ?
C91 P91 C92 99.05(8) . . ?
C93 P91 C92 98.35(8) . . ?
C91 P91 Co2 117.86(6) . . ?
C93 P91 Co2 118.45(6) . . ?
C92 P91 Co2 119.79(6) . . ?
C63 P61 C62 102.98(8) . . ?
C63 P61 C61 98.85(9) . . ?
C62 P61 C61 100.89(9) . . ?
C63 P61 Co1 110.43(6) . . ?
C62 P61 Co1 125.42(6) . . ?
C61 P61 Co1 114.57(6) . . ?
C183 P181 C182 99.03(8) . . ?
C183 P181 C181 97.58(8) . . ?
C182 P181 C181 98.48(8) . . ?
C183 P181 Co12 117.49(5) . . ?
C182 P181 Co12 121.59(6) . . ?
C181 P181 Co12 118.09(6) . . ?
C173 P171 C171 98.92(8) . . ?
C173 P171 C172 99.82(8) . . ?
C171 P171 C172 98.66(8) . . ?
C173 P171 Co12 116.78(6) . . ?
C171 P171 Co12 121.21(6) . . ?
C172 P171 Co12 117.46(6) . . ?
C83 P81 C82 97.18(8) . . ?
C83 P81 C81 98.87(9) . . ?
C82 P81 C81 98.56(8) . . ?
C83 P81 Co2 117.80(5) . . ?
C82 P81 Co2 118.42(6) . . ?
C81 P81 Co2 121.33(6) . . ?
C161 P161 C163 103.28(8) . . ?
C161 P161 C162 101.41(8) . . ?
C163 P161 C162 99.29(8) . . ?
C161 P161 Co11 125.11(5) . . ?
C163 P161 Co11 110.01(5) . . ?
C162 P161 Co11 114.29(6) . . ?
C11 O11 Co1 112.87(9) . . ?
C111 O111 Co11 113.18(9) . . ?
C116 N112 C112 122.86(12) . . ?
C116 N112 Co11 118.59(9) . . ?
C112 N112 Co11 118.44(9) . . ?
C16 N12 C12 122.87(12) . . ?
C16 N12 Co1 118.55(9) . . ?
C12 N12 Co1 118.35(9) . . ?
C17 N11 C24 117.60(11) . . ?
C17 N11 Co1 112.03(9) . . ?
C24 N11 Co1 130.23(9) . . ?
C117 N111 C124 118.07(11) . . ?
C117 N111 Co11 111.78(9) . . ?
C124 N111 Co11 129.85(9) . . ?
P61 C63 H63A 109.5 . . ?
P61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
P61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P161 C163 H16A 109.5 . . ?
P161 C163 H16B 109.5 . . ?
H16A C163 H16B 109.5 . . ?
P161 C163 H16C 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C28 C29 C24 119.02(14) . . ?
C28 C29 C30 118.41(14) . . ?
C24 C29 C30 122.56(13) . . ?
C128 C129 C124 118.71(14) . . ?
C128 C129 C130 118.71(14) . . ?
C124 C129 C130 122.56(12) . . ?
C114 C115 C116 118.39(12) . . ?
C114 C115 Co12 62.04(7) . . ?
C116 C115 Co12 115.65(10) . . ?
C114 C115 H115 116.5 . . ?
C116 C115 H115 116.5 . . ?
Co12 C115 H115 116.5 . . ?
P161 C161 H16D 109.5 . . ?
P161 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
P161 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C25 C24 C29 119.58(13) . . ?
C25 C24 N11 122.37(13) . . ?
C29 C24 N11 118.03(13) . . ?
P161 C162 H16G 109.5 . . ?
P161 C162 H16H 109.5 . . ?
H16G C162 H16H 109.5 . . ?
P161 C162 H16I 109.5 . . ?
H16G C162 H16I 109.5 . . ?
H16H C162 H16I 109.5 . . ?
C125 C124 C129 119.65(13) . . ?
C125 C124 N111 122.35(13) . . ?
C129 C124 N111 118.00(12) . . ?
C14 C15 C16 118.50(12) . . ?
C14 C15 Co2 62.11(7) . . ?
C16 C15 Co2 116.30(10) . . ?
C14 C15 H15 116.3 . . ?
C16 C15 H15 116.3 . . ?
Co2 C15 H15 116.3 . . ?
O11 C11 C12 116.42(12) . . ?
O11 C11 C41 115.75(12) . . ?
C12 C11 C41 127.79(12) . . ?
C20 C19 C18 121.64(13) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 120.03(14) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
P61 C62 H62A 109.5 . . ?
P61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
P61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
P191 C191 H19A 109.5 . . ?
P191 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
P191 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C121 C120 C119 119.94(14) . . ?
C121 C120 H120 120.0 . . ?
C119 C120 H120 120.0 . . ?
N111 C117 C116 113.98(12) . . ?
N111 C117 C118 125.21(12) . . ?
C116 C117 C118 120.62(12) . . ?
C127 C128 C129 121.52(15) . . ?
C127 C128 H128 119.2 . . ?
C129 C128 H128 119.2 . . ?
O111 C111 C112 115.97(12) . . ?
O111 C111 C141 115.17(12) . . ?
C112 C111 C141 128.86(13) . . ?
C23 C18 C19 117.37(13) . . ?
C23 C18 C17 124.78(13) . . ?
C19 C18 C17 117.85(12) . . ?
N11 C17 C16 113.99(12) . . ?
N11 C17 C18 125.24(12) . . ?
C16 C17 C18 120.58(12) . . ?
P91 C93 H93A 109.5 . . ?
P91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
P91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C14 C13 C12 118.78(12) . . ?
C14 C13 Co2 62.66(7) . . ?
C12 C13 Co2 114.68(10) . . ?
C14 C13 H13 116.6 . . ?
C12 C13 H13 116.6 . . ?
Co2 C13 H13 116.6 . . ?
N12 C16 C17 111.31(12) . . ?
N12 C16 C15 118.76(12) . . ?
C17 C16 C15 129.91(13) . . ?
C120 C119 C118 121.65(13) . . ?
C120 C119 H119 119.2 . . ?
C118 C119 H119 119.2 . . ?
N112 C116 C117 111.34(12) . . ?
N112 C116 C115 118.98(12) . . ?
C117 C116 C115 129.67(13) . . ?
C125 C133 C135 110.73(13) . . ?
C125 C133 C134 112.04(14) . . ?
C135 C133 C134 108.17(13) . . ?
C125 C133 H133 108.6 . . ?
C135 C133 H133 108.6 . . ?
C134 C133 H133 108.6 . . ?
C12S C13S C14S 113.65(14) . . ?
C12S C13S H13M 108.8 . . ?
C14S C13S H13M 108.8 . . ?
C12S C13S H13N 108.8 . . ?
C14S C13S H13N 108.8 . . ?
H13M C13S H13N 107.7 . . ?
P91 C91 H91A 109.5 . . ?
P91 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
P91 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C123 C118 C119 117.38(13) . . ?
C123 C118 C117 124.96(13) . . ?
C119 C118 C117 117.66(12) . . ?
C115 C114 C113 112.06(12) . . ?
C115 C114 Co12 77.03(8) . . ?
C113 C114 Co12 75.67(8) . . ?
C115 C114 H114 123.5 . . ?
C113 C114 H114 123.5 . . ?
Co12 C114 H114 123.5 . . ?
P151 C153 H15A 109.5 . . ?
P151 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
P151 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
C22 C23 C18 120.99(14) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
P51 C53 H53A 109.5 . . ?
P51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
P51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C41 C42 116.89(13) . . ?
C46 C41 C11 119.02(13) . . ?
C42 C41 C11 124.05(13) . . ?
P151 C152 H15D 109.5 . . ?
P151 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
P151 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
P61 C61 H61A 109.5 . . ?
P61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
P61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C27 C28 C29 121.21(15) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C43 C42 C41 121.37(14) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C25 C33 C35 111.30(13) . . ?
C25 C33 C34 111.92(14) . . ?
C35 C33 C34 108.74(13) . . ?
C25 C33 H33 108.3 . . ?
C35 C33 H33 108.3 . . ?
C34 C33 H33 108.3 . . ?
C114 C113 C112 118.91(12) . . ?
C114 C113 Co12 62.85(8) . . ?
C112 C113 Co12 114.82(10) . . ?
C114 C113 H113 117.3(11) . . ?
C112 C113 H113 115.0(11) . . ?
Co12 C113 H113 118.0(11) . . ?
C26 C27 C28 119.49(14) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P51 C52 H52A 109.5 . . ?
P51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
P51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C15S C14S C13S 114.05(14) . . ?
C15S C14S H14A 108.7 . . ?
C13S C14S H14A 108.7 . . ?
C15S C14S H14B 108.7 . . ?
C13S C14S H14B 108.7 . . ?
H14A C14S H14B 107.6 . . ?
C126 C127 C128 119.37(14) . . ?
C126 C127 H127 120.3 . . ?
C128 C127 H127 120.3 . . ?
C122 C123 C118 120.98(14) . . ?
C122 C123 H123 119.5 . . ?
C118 C123 H123 119.5 . . ?
C122 C121 C120 119.33(14) . . ?
C122 C121 H121 120.3 . . ?
C120 C121 H121 120.3 . . ?
C45 C46 C41 121.41(14) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
P191 C193 H19D 109.5 . . ?
P191 C193 H19E 109.5 . . ?
H19D C193 H19E 109.5 . . ?
P191 C193 H19F 109.5 . . ?
H19D C193 H19F 109.5 . . ?
H19E C193 H19F 109.5 . . ?
C15 C14 C13 111.87(12) . . ?
C15 C14 Co2 76.91(8) . . ?
C13 C14 Co2 75.88(8) . . ?
C15 C14 H14 123.6 . . ?
C13 C14 H14 123.6 . . ?
Co2 C14 H14 123.6 . . ?
C129 C130 C132 111.69(13) . . ?
C129 C130 C131 111.90(13) . . ?
C132 C130 C131 108.72(13) . . ?
C129 C130 H130 108.1 . . ?
C132 C130 H130 108.1 . . ?
C131 C130 H130 108.1 . . ?
C3S C2S C1S 112.65(16) . . ?
C3S C2S H2SA 109.1 . . ?
C1S C2S H2SA 109.1 . . ?
C3S C2S H2SB 109.1 . . ?
C1S C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.8 . . ?
C146 C141 C142 116.55(14) . . ?
C146 C141 C111 118.16(13) . . ?
C142 C141 C111 125.27(14) . . ?
C133 C135 H13D 109.5 . . ?
C133 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C133 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N12 C12 C11 109.56(12) . . ?
N12 C12 C13 117.77(12) . . ?
C11 C12 C13 132.65(12) . . ?
P71 C73 H73A 109.5 . . ?
P71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
P71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C22 C21 C20 119.25(14) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C121 C122 C123 120.68(14) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C1 C1 C2 113.77(17) 2_656 . ?
C1 C1 H1A 108.8 2_656 . ?
C2 C1 H1A 108.8 . . ?
C1 C1 H1B 108.8 2_656 . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C126 C125 C124 118.97(14) . . ?
C126 C125 C133 118.41(13) . . ?
C124 C125 C133 122.62(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P81 C81 H81A 109.5 . . ?
P81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
P81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N112 C112 C111 109.47(12) . . ?
N112 C112 C113 117.49(12) . . ?
C111 C112 C113 133.04(13) . . ?
P181 C181 H18A 109.5 . . ?
P181 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
P181 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C3 C2 C1 113.10(15) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
P71 C71 H71A 109.5 . . ?
P71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
P71 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C29 C30 C31 111.32(14) . . ?
C29 C30 C32 111.86(13) . . ?
C31 C30 C32 109.02(13) . . ?
C29 C30 H30 108.2 . . ?
C31 C30 H30 108.2 . . ?
C32 C30 H30 108.2 . . ?
C26 C25 C24 118.91(15) . . ?
C26 C25 C33 118.44(14) . . ?
C24 C25 C33 122.65(13) . . ?
C2S C3S C4S 113.60(14) . . ?
C2S C3S H3SA 108.8 . . ?
C4S C3S H3SA 108.8 . . ?
C2S C3S H3SB 108.8 . . ?
C4S C3S H3SB 108.8 . . ?
H3SA C3S H3SB 107.7 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13S C12S C11S 112.92(15) . . ?
C13S C12S H12A 109.0 . . ?
C11S C12S H12A 109.0 . . ?
C13S C12S H12B 109.0 . . ?
C11S C12S H12B 109.0 . . ?
H12A C12S H12B 107.8 . . ?
P181 C182 H18D 109.5 . . ?
P181 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
P181 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C27 C26 C25 121.62(15) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
P51 C51 H51A 109.5 . . ?
P51 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
P51 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P81 C82 H82A 109.5 . . ?
P81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
P81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
P91 C92 H92A 109.5 . . ?
P91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
P91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C46 C45 C44 121.00(15) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C44 C43 C42 120.74(15) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C3S C4S C5S 113.72(14) . . ?
C3S C4S H4SA 108.8 . . ?
C5S C4S H4SA 108.8 . . ?
C3S C4S H4SB 108.8 . . ?
C5S C4S H4SB 108.8 . . ?
H4SA C4S H4SB 107.7 . . ?
C127 C126 C125 121.65(15) . . ?
C127 C126 H126 119.2 . . ?
C125 C126 H126 119.2 . . ?
C145 C146 C141 121.63(15) . . ?
C145 C146 H146 119.2 . . ?
C141 C146 H146 119.2 . . ?
P171 C172 H17A 109.5 . . ?
P171 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
P171 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C130 C132 H13J 109.5 . . ?
C130 C132 H13K 109.5 . . ?
H13J C132 H13K 109.5 . . ?
C130 C132 H13L 109.5 . . ?
H13J C132 H13L 109.5 . . ?
H13K C132 H13L 109.5 . . ?
C21 C22 C23 120.69(14) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P151 C151 H15G 109.5 . . ?
P151 C151 H15H 109.5 . . ?
H15G C151 H15H 109.5 . . ?
P151 C151 H15I 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
P71 C72 H72A 109.5 . . ?
P71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
P71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
P191 C192 H19G 109.5 . . ?
P191 C192 H19H 109.5 . . ?
H19G C192 H19H 109.5 . . ?
P191 C192 H19I 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
C143 C142 C141 121.66(16) . . ?
C143 C142 H142 118.2(14) . . ?
C141 C142 H142 120.1(14) . . ?
P171 C171 H17D 109.5 . . ?
P171 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
P171 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C143 C144 C145 118.42(15) . . ?
C143 C144 H144 120.8 . . ?
C145 C144 H144 120.8 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
P171 C173 H17G 109.5 . . ?
P171 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
P171 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C144 C143 C142 120.98(16) . . ?
C144 C143 H143 119.5 . . ?
C142 C143 H143 119.5 . . ?
C15S C16S H16J 109.5 . . ?
C15S C16S H16K 109.5 . . ?
H16J C16S H16K 109.5 . . ?
C15S C16S H16L 109.5 . . ?
H16J C16S H16L 109.5 . . ?
H16K C16S H16L 109.5 . . ?
C43 C44 C45 118.58(14) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C22S C21S C21S 113.49(18) . 2_687 ?
C22S C21S H21A 108.9 . . ?
C21S C21S H21A 108.9 2_687 . ?
C22S C21S H21B 108.9 . . ?
C21S C21S H21B 108.9 2_687 . ?
H21A C21S H21B 107.7 . . ?
C14S C15S C16S 112.85(15) . . ?
C14S C15S H15J 109.0 . . ?
C16S C15S H15J 109.0 . . ?
C14S C15S H15K 109.0 . . ?
C16S C15S H15K 109.0 . . ?
H15J C15S H15K 107.8 . . ?
P181 C183 H18G 109.5 . . ?
P181 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
P181 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
P81 C83 H83A 109.5 . . ?
P81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
P81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C4S C5S C6S 112.74(15) . . ?
C4S C5S H5SA 109.0 . . ?
C6S C5S H5SA 109.0 . . ?
C4S C5S H5SB 109.0 . . ?
C6S C5S H5SB 109.0 . . ?
H5SA C5S H5SB 107.8 . . ?
C12S C11S H11A 109.5 . . ?
C12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C146 C145 C144 120.75(16) . . ?
C146 C145 H145 119.6 . . ?
C144 C145 H145 119.6 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C23S C22S C21S 113.28(17) . . ?
C23S C22S H22A 108.9 . . ?
C21S C22S H22A 108.9 . . ?
C23S C22S H22B 108.9 . . ?
C21S C22S H22B 108.9 . . ?
H22A C22S H22B 107.7 . . ?
C22S C23S H23A 109.5 . . ?
C22S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
C22S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 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
O111 Co11 N112 C116 170.02(11) . . . . ?
N111 Co11 N112 C116 14.44(11) . . . . ?
P161 Co11 N112 C116 124.02(12) . . . . ?
P151 Co11 N112 C116 -94.89(10) . . . . ?
O111 Co11 N112 C112 -13.58(10) . . . . ?
N111 Co11 N112 C112 -169.16(11) . . . . ?
P161 Co11 N112 C112 -59.58(17) . . . . ?
P151 Co11 N112 C112 81.51(10) . . . . ?
N11 Co1 N12 C16 -15.26(11) . . . . ?
O11 Co1 N12 C16 -171.79(11) . . . . ?
P61 Co1 N12 C16 -124.57(12) . . . . ?
P51 Co1 N12 C16 93.24(10) . . . . ?
N11 Co1 N12 C12 169.98(11) . . . . ?
O11 Co1 N12 C12 13.45(10) . . . . ?
P61 Co1 N12 C12 60.67(18) . . . . ?
P51 Co1 N12 C12 -81.52(10) . . . . ?
C28 C29 C24 C25 -4.2(2) . . . . ?
C30 C29 C24 C25 177.20(14) . . . . ?
C28 C29 C24 N11 174.71(13) . . . . ?
C30 C29 C24 N11 -3.9(2) . . . . ?
C17 N11 C24 C25 83.84(17) . . . . ?
Co1 N11 C24 C25 -91.46(16) . . . . ?
C17 N11 C24 C29 -95.00(16) . . . . ?
Co1 N11 C24 C29 89.70(15) . . . . ?
C128 C129 C124 C125 3.7(2) . . . . ?
C130 C129 C124 C125 -177.95(13) . . . . ?
C128 C129 C124 N111 -175.42(13) . . . . ?
C130 C129 C124 N111 3.0(2) . . . . ?
C117 N111 C124 C125 -81.36(17) . . . . ?
Co11 N111 C124 C125 91.81(16) . . . . ?
C117 N111 C124 C129 97.70(15) . . . . ?
Co11 N111 C124 C129 -89.14(15) . . . . ?
Co1 O11 C11 C12 9.88(16) . . . . ?
Co1 O11 C11 C41 -167.90(10) . . . . ?
C18 C19 C20 C21 -1.3(2) . . . . ?
C124 N111 C117 C116 -171.36(12) . . . . ?
Co11 N111 C117 C116 14.28(15) . . . . ?
C124 N111 C117 C118 13.7(2) . . . . ?
Co11 N111 C117 C118 -160.68(11) . . . . ?
C124 C129 C128 C127 -0.9(2) . . . . ?
C130 C129 C128 C127 -179.33(14) . . . . ?
Co11 O111 C111 C112 -10.79(16) . . . . ?
Co11 O111 C111 C141 168.53(10) . . . . ?
C20 C19 C18 C23 1.7(2) . . . . ?
C20 C19 C18 C17 -178.01(13) . . . . ?
C24 N11 C17 C16 170.15(12) . . . . ?
Co1 N11 C17 C16 -13.72(15) . . . . ?
C24 N11 C17 C18 -14.9(2) . . . . ?
Co1 N11 C17 C18 161.27(11) . . . . ?
C23 C18 C17 N11 51.2(2) . . . . ?
C19 C18 C17 N11 -129.15(15) . . . . ?
C23 C18 C17 C16 -134.10(15) . . . . ?
C19 C18 C17 C16 45.53(19) . . . . ?
C12 N12 C16 C17 -173.99(12) . . . . ?
Co1 N12 C16 C17 11.50(16) . . . . ?
C12 N12 C16 C15 5.2(2) . . . . ?
Co1 N12 C16 C15 -169.33(10) . . . . ?
N11 C17 C16 N12 2.29(17) . . . . ?
C18 C17 C16 N12 -172.95(12) . . . . ?
N11 C17 C16 C15 -176.76(14) . . . . ?
C18 C17 C16 C15 8.0(2) . . . . ?
C14 C15 C16 N12 18.9(2) . . . . ?
Co2 C15 C16 N12 -52.11(16) . . . . ?
C14 C15 C16 C17 -162.11(14) . . . . ?
Co2 C15 C16 C17 126.88(14) . . . . ?
C121 C120 C119 C118 1.7(2) . . . . ?
C112 N112 C116 C117 173.63(12) . . . . ?
Co11 N112 C116 C117 -10.14(16) . . . . ?
C112 N112 C116 C115 -5.5(2) . . . . ?
Co11 N112 C116 C115 170.70(10) . . . . ?
N111 C117 C116 N112 -3.53(17) . . . . ?
C118 C117 C116 N112 171.69(12) . . . . ?
N111 C117 C116 C115 175.52(14) . . . . ?
C118 C117 C116 C115 -9.3(2) . . . . ?
C114 C115 C116 N112 -18.1(2) . . . . ?
Co12 C115 C116 N112 52.53(16) . . . . ?
C114 C115 C116 C117 162.92(14) . . . . ?
Co12 C115 C116 C117 -126.46(14) . . . . ?
C120 C119 C118 C123 -2.0(2) . . . . ?
C120 C119 C118 C117 178.26(13) . . . . ?
N111 C117 C118 C123 -49.7(2) . . . . ?
C116 C117 C118 C123 135.61(15) . . . . ?
N111 C117 C118 C119 129.97(15) . . . . ?
C116 C117 C118 C119 -44.67(19) . . . . ?
C116 C115 C114 C113 37.23(18) . . . . ?
Co12 C115 C114 C113 -68.44(10) . . . . ?
C116 C115 C114 Co12 105.67(12) . . . . ?
C19 C18 C23 C22 -0.5(2) . . . . ?
C17 C18 C23 C22 179.10(13) . . . . ?
O11 C11 C41 C46 10.5(2) . . . . ?
C12 C11 C41 C46 -167.02(15) . . . . ?
O11 C11 C41 C42 -167.20(14) . . . . ?
C12 C11 C41 C42 15.3(2) . . . . ?
C24 C29 C28 C27 0.9(2) . . . . ?
C30 C29 C28 C27 179.56(15) . . . . ?
C46 C41 C42 C43 1.6(2) . . . . ?
C11 C41 C42 C43 179.34(16) . . . . ?
C115 C114 C113 C112 -35.52(18) . . . . ?
Co12 C114 C113 C112 -104.82(12) . . . . ?
C115 C114 C113 Co12 69.30(10) . . . . ?
C29 C28 C27 C26 2.3(3) . . . . ?
C12S C13S C14S C15S -172.70(14) . . . . ?
C129 C128 C127 C126 -2.0(2) . . . . ?
C119 C118 C123 C122 0.7(2) . . . . ?
C117 C118 C123 C122 -179.56(13) . . . . ?
C119 C120 C121 C122 0.0(2) . . . . ?
C42 C41 C46 C45 -0.8(2) . . . . ?
C11 C41 C46 C45 -178.61(15) . . . . ?
C16 C15 C14 C13 -37.74(18) . . . . ?
Co2 C15 C14 C13 68.71(10) . . . . ?
C16 C15 C14 Co2 -106.45(12) . . . . ?
C12 C13 C14 C15 35.26(18) . . . . ?
Co2 C13 C14 C15 -69.36(10) . . . . ?
C12 C13 C14 Co2 104.62(12) . . . . ?
C128 C129 C130 C132 74.21(17) . . . . ?
C124 C129 C130 C132 -104.18(16) . . . . ?
C128 C129 C130 C131 -47.94(19) . . . . ?
C124 C129 C130 C131 133.67(14) . . . . ?
O111 C111 C141 C146 -1.8(2) . . . . ?
C112 C111 C141 C146 177.44(15) . . . . ?
O111 C111 C141 C142 176.64(16) . . . . ?
C112 C111 C141 C142 -4.2(3) . . . . ?
C16 N12 C12 C11 173.95(13) . . . . ?
Co1 N12 C12 C11 -11.53(16) . . . . ?
C16 N12 C12 C13 -7.6(2) . . . . ?
Co1 N12 C12 C13 166.96(10) . . . . ?
O11 C11 C12 N12 0.33(18) . . . . ?
C41 C11 C12 N12 177.80(14) . . . . ?
O11 C11 C12 C13 -177.85(14) . . . . ?
C41 C11 C12 C13 -0.4(3) . . . . ?
C14 C13 C12 N12 -14.0(2) . . . . ?
Co2 C13 C12 N12 57.12(15) . . . . ?
C14 C13 C12 C11 164.11(15) . . . . ?
Co2 C13 C12 C11 -124.81(15) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
C120 C121 C122 C123 -1.3(2) . . . . ?
C118 C123 C122 C121 0.9(2) . . . . ?
C129 C124 C125 C126 -3.6(2) . . . . ?
N111 C124 C125 C126 175.45(13) . . . . ?
C129 C124 C125 C133 176.75(13) . . . . ?
N111 C124 C125 C133 -4.2(2) . . . . ?
C135 C133 C125 C126 56.95(18) . . . . ?
C134 C133 C125 C126 -63.92(18) . . . . ?
C135 C133 C125 C124 -123.39(15) . . . . ?
C134 C133 C125 C124 115.74(15) . . . . ?
C116 N112 C112 C111 -172.56(13) . . . . ?
Co11 N112 C112 C111 11.21(16) . . . . ?
C116 N112 C112 C113 7.2(2) . . . . ?
Co11 N112 C112 C113 -168.99(10) . . . . ?
O111 C111 C112 N112 0.43(18) . . . . ?
C141 C111 C112 N112 -178.77(14) . . . . ?
O111 C111 C112 C113 -179.33(14) . . . . ?
C141 C111 C112 C113 1.5(3) . . . . ?
C114 C113 C112 N112 14.5(2) . . . . ?
Co12 C113 C112 N112 -56.88(15) . . . . ?
C114 C113 C112 C111 -165.73(15) . . . . ?
Co12 C113 C112 C111 122.87(16) . . . . ?
C1 C1 C2 C3 177.92(18) 2_656 . . . ?
C28 C29 C30 C31 53.61(19) . . . . ?
C24 C29 C30 C31 -127.74(15) . . . . ?
C28 C29 C30 C32 -68.63(18) . . . . ?
C24 C29 C30 C32 110.01(16) . . . . ?
C29 C24 C25 C26 4.3(2) . . . . ?
N11 C24 C25 C26 -174.50(13) . . . . ?
C29 C24 C25 C33 -176.82(13) . . . . ?
N11 C24 C25 C33 4.4(2) . . . . ?
C35 C33 C25 C26 -56.80(18) . . . . ?
C34 C33 C25 C26 65.12(18) . . . . ?
C35 C33 C25 C24 124.33(15) . . . . ?
C34 C33 C25 C24 -113.75(16) . . . . ?
C1S C2S C3S C4S 174.19(16) . . . . ?
C14S C13S C12S C11S -175.68(15) . . . . ?
C28 C27 C26 C25 -2.1(3) . . . . ?
C24 C25 C26 C27 -1.2(2) . . . . ?
C33 C25 C26 C27 179.90(15) . . . . ?
C41 C46 C45 C44 -0.4(3) . . . . ?
C41 C42 C43 C44 -1.3(3) . . . . ?
C2S C3S C4S C5S 176.41(15) . . . . ?
C128 C127 C126 C125 2.1(2) . . . . ?
C124 C125 C126 C127 0.7(2) . . . . ?
C133 C125 C126 C127 -179.60(15) . . . . ?
C142 C141 C146 C145 0.1(3) . . . . ?
C111 C141 C146 C145 178.62(16) . . . . ?
C20 C21 C22 C23 1.4(2) . . . . ?
C18 C23 C22 C21 -1.0(2) . . . . ?
C146 C141 C142 C143 -1.0(3) . . . . ?
C111 C141 C142 C143 -179.41(18) . . . . ?
C145 C144 C143 C142 -0.5(3) . . . . ?
C141 C142 C143 C144 1.2(3) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C46 C45 C44 C43 0.7(3) . . . . ?
C13S C14S C15S C16S 177.06(14) . . . . ?
C3S C4S C5S C6S -179.52(15) . . . . ?
C141 C146 C145 C144 0.6(3) . . . . ?
C143 C144 C145 C146 -0.4(3) . . . . ?
C21S C21S C22S C23S 173.50(19) 2_687 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C63 H63A O11 0.98 2.60 3.0815(19) 110.7 . yes
C91 H91C N12 0.98 2.63 3.313(2) 126.9 . yes
C193 H19D N112 0.98 2.62 3.272(2) 123.8 . yes

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.083

