# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1946464'
loop_
_audit_author_name
_audit_author_address
'Atanu Dey'
;TIFR Hydearabad
India
;
_audit_update_record             
;
2019-08-10 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C148 H135 Co4 N4 O16 P4, 5(C2 H3 N) [+ solvent]'
_chemical_formula_sum            'C158 H150 Co4 N9 O16 P4 [+ solvent]'
_chemical_formula_weight         2790.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C102H106N2O22P4Co4
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.8464(4)
_cell_length_b                   19.4102(3)
_cell_length_c                   51.7428(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.7810(10)
_cell_angle_gamma                90
_cell_volume                     31609.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    55600
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      28.6050
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 8 65 0.3748
42 -9 -6 0.2510
24 -13 -56 0.3361
-41 10 17 0.1458
7 7 67 0.4006
17 25 12 0.2456
4 11 -67 0.3017
-8 -8 -66 0.3277
-17 -24 -13 0.2936
-15 -25 24 0.2673
43 8 -7 0.2448
11 -26 7 0.2191
7 -26 -16 0.2552
-5 25 26 0.2528
34 18 2 0.2151

_exptl_crystal_size_max          0.809
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.432
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.3396 7.8159 64.5059 -0.0434 -0.0077 0.9990
42.3227 -8.9564 -5.6766 -0.9740 -0.1761 0.1426
24.1139 -13.1203 -56.0413 -0.7109 -0.1287 -0.6914
-41.3016 10.4490 16.7940 0.9837 0.1779 0.0255
7.4617 6.5363 67.1297 -0.0132 0.0703 0.9974
17.0378 24.5864 11.6246 0.1484 -0.8223 0.5493
4.3332 11.0052 -66.7198 0.1256 -0.6926 -0.7103
-8.2190 -7.7527 -65.8357 0.0043 -0.0212 -0.9998
-17.0083 -24.4235 -13.3673 -0.1460 0.8087 -0.5699
-15.4145 -24.5724 23.6243 -0.1773 0.9809 -0.0805
43.0482 8.0101 -6.9518 -0.6629 -0.6831 0.3191
11.0031 -26.0345 7.0100 -0.7068 0.6860 -0.1151
6.9963 -26.0387 -16.0073 -0.6320 0.6108 -0.4432
-4.9934 25.0391 26.0149 0.5754 -0.5515 0.5767
34.0432 18.0255 2.0452 -0.3000 -0.8430 0.4793

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            85209
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.652
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -13.00   0.38   15.00    --   19.70 -19.00-180.00  150
  2  ω     21.00 108.02   0.38   15.00    --   19.70 -19.00-180.00  229
  3  ω     57.00  88.92   0.38   15.00    --   19.70  82.00  30.00   84
  4  ω    -62.00  22.36   0.38   15.00    --  -20.20 -82.00  90.00  222
  5  ω    -27.00   0.36   0.38   15.00    --  -20.20  57.00-150.00   72
  6  ω     29.00  68.14   0.38   15.00    --  -20.20  57.00-150.00  103
  7  ω    -62.00 -26.28   0.38   15.00    --  -20.20 -82.00 120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189544000
_diffrn_orient_matrix_UB_12      0.0191509000
_diffrn_orient_matrix_UB_13      0.0000454000
_diffrn_orient_matrix_UB_21      -0.0096545000
_diffrn_orient_matrix_UB_22      -0.0290977000
_diffrn_orient_matrix_UB_23      0.0049539000
_diffrn_orient_matrix_UB_31      0.0074473000
_diffrn_orient_matrix_UB_32      0.0110576000
_diffrn_orient_matrix_UB_33      0.0129539000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25935
_reflns_number_total             30748
_reflns_odcompleteness_completeness 98.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1725
_refine_ls_number_reflns         30748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+141.5595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C05C) = Uanis(C03K) = Uanis(C04L)
3.a Ternary CH refined with riding coordinates:
 C00W(H00W), C010(H010), C014(H014), C01A(H01A), C01B(H01B), C01C(H01C),
 C01L(H01L), C01P(H01P), C01Z(H01Z), C020(H020), C039(H039)
3.b Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C017(H017), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I),
 C01N(H01N), C01W(H01W), C01X(H01X), C022(H022), C023(H023), C024(H024),
 C026(H026), C029(H029), C02C(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02J(H02L), C02K(H02M), C02L(H02N), C02M(H02O), C02N(H02P),
 C02Q(H02Q), C02S(H02S), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034),
 C035(H035), C037(H037), C038(H038), C03A(H03A), C03B(H03B), C03C(H03C),
 C03D(H03D), C03E(H03E), C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I),
 C03J(H03J), C03L(H03L), C03M(H03M), C03N(H03N), C03R(H03R), C03S(H03S),
 C03V(H03V), C03W(H03W), C03X(H03X), C03Z(H03Z), C040(H040), C041(H041),
 C042(H042), C043(H043), C044(H044), C045(H045), C046(H046), C047(H047),
 C048(H048), C049(H049), C04A(H04A), C04B(H04B), C04D(H04D), C04F(H04G),
 C04G(H04H), C04H(H04I), C04I(H04J), C04K(H04K), C04M(H04O), C04N(H04P),
 C04O(H04Q), C04P(H04R), C04Q(H04S), C04T(H04W), C04U(H04X), C04W(H04Z),
 C050(H050), C051(H051), C052(H052), C059(H059)
3.c Idealised Me refined as rotating group:
 C02B(H02A,H02B,H02C), C02I(H02I,H02J,H02K), C03P(H03Q,H03T,H03U), C03Q(H03K,
 H03O,H03P), C04E(H04C,H04E,H04F), C04J(H2AA,H,HA), C04L(H04L,H04M,H04N),
 C04S(H04T,H04U,H04V), C04V(H04Y,HB,HC), C04X(H1AA,HD,HE), C04Y(H04,HF,HG),
 C04Z(H0AA,HH,HI), C056(H05J,H05K,H05L), C057(H05A,H05B,H05C), C058(H05D,H05E,
 H05F), C05B(H05M,H05N,H05O), C05C(H05G,H05H,H05I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.60786(2) 0.58543(2) 0.58455(2) 0.01756(9) Uani 1 1 d . . . . .
Co02 Co 0.61879(2) 0.50727(2) 0.65983(2) 0.01774(9) Uani 1 1 d . . . . .
Co03 Co 0.70844(2) 0.45083(2) 0.61801(2) 0.01778(9) Uani 1 1 d . . . . .
Co04 Co 0.58079(2) 0.36911(2) 0.59843(2) 0.01938(9) Uani 1 1 d . . . . .
P005 P 0.55117(2) 0.50410(4) 0.60853(2) 0.01611(14) Uani 1 1 d . . . . .
P006 P 0.64688(2) 0.36045(4) 0.65033(2) 0.01886(15) Uani 1 1 d . . . . .
P007 P 0.64714(2) 0.44207(4) 0.56570(2) 0.01890(15) Uani 1 1 d . . . . .
P008 P 0.67806(2) 0.60163(4) 0.63465(2) 0.01908(15) Uani 1 1 d . . . . .
O009 O 0.59666(6) 0.49475(10) 0.62247(4) 0.0188(4) Uani 1 1 d . . . . .
O00A O 0.54896(6) 0.56508(10) 0.58990(4) 0.0202(4) Uani 1 1 d . . . . .
O00B O 0.53473(6) 0.43720(10) 0.59564(4) 0.0202(4) Uani 1 1 d . . . . .
O00C O 0.60817(7) 0.33528(10) 0.63180(4) 0.0240(4) Uani 1 1 d . . . . .
O00D O 0.65020(6) 0.41915(10) 0.53613(4) 0.0198(4) Uani 1 1 d . . . . .
O00E O 0.69196(6) 0.43867(11) 0.58096(4) 0.0248(5) Uani 1 1 d . . . . .
O00F O 0.61755(7) 0.38817(11) 0.57351(4) 0.0269(5) Uani 1 1 d . . . . .
O00G O 0.71046(6) 0.66393(10) 0.64380(4) 0.0217(4) Uani 1 1 d . . . . .
O00H O 0.66580(6) 0.29512(10) 0.66740(4) 0.0208(4) Uani 1 1 d . . . . .
O00I O 0.52523(6) 0.52164(10) 0.63212(4) 0.0188(4) Uani 1 1 d . . . . .
O00J O 0.65783(7) 0.58185(11) 0.65828(4) 0.0261(5) Uani 1 1 d . . . . .
O00K O 0.70723(7) 0.54712(11) 0.62659(4) 0.0259(5) Uani 1 1 d . . . . .
O00L O 0.63512(7) 0.41424(11) 0.66927(4) 0.0274(5) Uani 1 1 d . . . . .
O00M O 0.62956(7) 0.51454(11) 0.56436(4) 0.0270(5) Uani 1 1 d . . . . .
O00N O 0.64623(6) 0.62924(10) 0.61226(4) 0.0243(4) Uani 1 1 d . . . . .
O00O O 0.68354(7) 0.38092(11) 0.63694(4) 0.0283(5) Uani 1 1 d . . . . .
N00P N 0.59949(8) 0.66406(14) 0.55821(5) 0.0289(6) Uani 1 1 d . . . . .
N00Q N 0.54965(9) 0.28260(15) 0.58387(5) 0.0326(6) Uani 1 1 d . . . . .
N00R N 0.58067(8) 0.52751(13) 0.68614(5) 0.0266(6) Uani 1 1 d . . . . .
N00S N 0.77172(8) 0.43049(14) 0.62725(5) 0.0277(6) Uani 1 1 d . . . . .
C00T C 0.66533(9) 0.61195(16) 0.50101(6) 0.0232(6) Uani 1 1 d . . . . .
C00U C 0.68575(9) 0.42932(15) 0.52390(5) 0.0194(6) Uani 1 1 d . . . . .
C00V C 0.72154(9) 0.49454(16) 0.49470(5) 0.0226(6) Uani 1 1 d . . . . .
H00V H 0.723074 0.533879 0.483955 0.027 Uiso 1 1 calc R . . . .
C00W C 0.65046(9) 0.53896(15) 0.50571(5) 0.0212(6) Uani 1 1 d . . . . .
H00W H 0.640493 0.539681 0.523126 0.025 Uiso 1 1 calc R . . . .
C00X C 0.64753(10) 0.13978(15) 0.64029(6) 0.0254(6) Uani 1 1 d . . . . .
C00Y C 0.48130(9) 0.53372(15) 0.62938(5) 0.0193(6) Uani 1 1 d . . . . .
C00Z C 0.71706(9) 0.37860(16) 0.52627(5) 0.0226(6) Uani 1 1 d . . . . .
C010 C 0.71251(10) 0.31611(16) 0.54370(6) 0.0247(6) Uani 1 1 d . . . . .
H010 H 0.702551 0.334513 0.559767 0.030 Uiso 1 1 calc R . . . .
C011 C 0.46691(9) 0.60142(15) 0.62630(5) 0.0219(6) Uani 1 1 d . . . . .
C012 C 0.64682(9) 0.25997(15) 0.68622(5) 0.0212(6) Uani 1 1 d . . . . .
C013 C 0.68698(9) 0.48719(15) 0.50807(5) 0.0206(6) Uani 1 1 d . . . . .
C014 C 0.68051(10) 0.34810(16) 0.71968(5) 0.0244(6) Uani 1 1 d . . . . .
H014 H 0.668360 0.382465 0.706185 0.029 Uiso 1 1 calc R . . . .
C015 C 0.52063(10) 0.67925(15) 0.65269(6) 0.0255(6) Uani 1 1 d . . . . .
C016 C 0.67789(10) 0.26686(16) 0.53114(6) 0.0271(7) Uani 1 1 d . . . . .
C017 C 0.56448(10) 0.68845(16) 0.65718(6) 0.0294(7) Uani 1 1 d . . . . .
H017 H 0.580108 0.683104 0.643068 0.035 Uiso 1 1 calc R . . . .
C018 C 0.68521(10) 0.81980(16) 0.69471(6) 0.0261(7) Uani 1 1 d . . . . .
C019 C 0.65615(10) 0.28126(16) 0.71238(6) 0.0247(6) Uani 1 1 d . . . . .
C01A C 0.67766(10) 0.78860(15) 0.62071(6) 0.0250(6) Uani 1 1 d . . . . .
H01A H 0.670028 0.742864 0.612404 0.030 Uiso 1 1 calc R . . . .
C01B C 0.47219(9) 0.40538(15) 0.63613(6) 0.0217(6) Uani 1 1 d . . . . .
H01B H 0.498754 0.404894 0.628021 0.026 Uiso 1 1 calc R . . . .
C01C C 0.61212(10) 0.18019(16) 0.64994(6) 0.0258(7) Uani 1 1 d . . . . .
H01C H 0.609283 0.224034 0.639668 0.031 Uiso 1 1 calc R . . . .
C01D C 0.70062(9) 0.71541(15) 0.66075(6) 0.0222(6) Uani 1 1 d . . . . .
C01E C 0.75113(10) 0.38812(17) 0.51251(6) 0.0257(7) Uani 1 1 d . . . . .
H01E H 0.773019 0.354462 0.513961 0.031 Uiso 1 1 calc R . . . .
C01F C 0.64126(10) 0.83719(17) 0.61064(6) 0.0282(7) Uani 1 1 d . . . . .
C01G C 0.52595(10) 0.35888(16) 0.67218(6) 0.0280(7) Uani 1 1 d . . . . .
H01G H 0.544597 0.354595 0.659588 0.034 Uiso 1 1 calc R . . . .
C01H C 0.60810(10) 0.16285(16) 0.69830(6) 0.0281(7) Uani 1 1 d . . . . .
H01H H 0.591150 0.123209 0.693594 0.034 Uiso 1 1 calc R . . . .
C01I C 0.67267(10) 0.09280(17) 0.65577(6) 0.0302(7) Uani 1 1 d . . . . .
H01I H 0.669152 0.086979 0.673543 0.036 Uiso 1 1 calc R . . . .
C01J C 0.75387(9) 0.44567(17) 0.49670(5) 0.0244(6) Uani 1 1 d . . . . .
C01K C 0.75473(10) 0.28003(17) 0.55301(6) 0.0268(7) Uani 1 1 d . . . . .
C01L C 0.49874(9) 0.66017(15) 0.62544(6) 0.0240(6) Uani 1 1 d . . . . .
H01L H 0.521468 0.641532 0.616029 0.029 Uiso 1 1 calc R . . . .
C01M C 0.71241(9) 0.70523(16) 0.68762(6) 0.0246(6) Uani 1 1 d . . . . .
C01N C 0.42353(9) 0.61284(16) 0.62511(5) 0.0232(6) Uani 1 1 d . . . . .
H01N H 0.413002 0.658624 0.623063 0.028 Uiso 1 1 calc R . . . .
C01O C 0.61773(11) 0.18077(16) 0.72456(6) 0.0293(7) Uani 1 1 d . . . . .
C01P C 0.67613(11) 0.87522(17) 0.71404(6) 0.0308(7) Uani 1 1 d . . . . .
H01P H 0.694773 0.865260 0.730990 0.037 Uiso 1 1 calc R . . . .
C01Q C 0.62260(10) 0.20139(15) 0.67865(6) 0.0248(6) Uani 1 1 d . . . . .
C01R C 0.47888(10) 0.72079(16) 0.60903(6) 0.0278(7) Uani 1 1 d . . . . .
C01S C 0.68301(10) 0.77686(15) 0.65034(6) 0.0242(6) Uani 1 1 d . . . . .
C01T C 0.39516(9) 0.55935(16) 0.62683(6) 0.0240(6) Uani 1 1 d . . . . .
C01U C 0.61245(10) 0.51617(16) 0.48593(6) 0.0238(6) Uani 1 1 d . . . . .
C01V C 0.67133(10) 0.37709(16) 0.74583(6) 0.0266(7) Uani 1 1 d . . . . .
C01W C 0.70398(10) 0.75813(16) 0.70424(6) 0.0257(6) Uani 1 1 d . . . . .
H01W H 0.711222 0.752053 0.722594 0.031 Uiso 1 1 calc R . . . .
C01X C 0.64114(11) 0.24040(16) 0.73098(6) 0.0278(7) Uani 1 1 d . . . . .
H01X H 0.647101 0.253733 0.748833 0.033 Uiso 1 1 calc R . . . .
C01Y C 0.56932(11) 0.14397(17) 0.64377(6) 0.0291(7) Uani 1 1 d . . . . .
C01Z C 0.73706(11) 0.64065(16) 0.69727(6) 0.0305(7) Uani 1 1 d . . . . .
H01Z H 0.724172 0.601942 0.685996 0.037 Uiso 1 1 calc R . . . .
C020 C 0.34777(9) 0.57413(18) 0.62415(6) 0.0279(7) Uani 1 1 d . . . . .
H020 H 0.343759 0.624931 0.621687 0.034 Uiso 1 1 calc R . . . .
C021 C 0.44335(10) 0.35077(16) 0.62137(7) 0.0293(7) Uani 1 1 d . . . . .
C022 C 0.76321(11) 0.21286(18) 0.54673(6) 0.0329(7) Uani 1 1 d . . . . .
H022 H 0.742066 0.186853 0.536001 0.040 Uiso 1 1 calc R . . . .
C023 C 0.41092(9) 0.49260(16) 0.63009(6) 0.0243(6) Uani 1 1 d . . . . .
H023 H 0.391724 0.455675 0.631283 0.029 Uiso 1 1 calc R . . . .
C024 C 0.67516(10) 0.82864(16) 0.66771(6) 0.0277(7) Uani 1 1 d . . . . .
H024 H 0.662727 0.870736 0.661014 0.033 Uiso 1 1 calc R . . . .
C025 C 0.71993(11) 0.80973(16) 0.61221(6) 0.0290(7) Uani 1 1 d . . . . .
C026 C 0.68832(10) 0.64698(17) 0.52202(6) 0.0314(7) Uani 1 1 d . . . . .
H026 H 0.693849 0.625250 0.538638 0.038 Uiso 1 1 calc R . . . .
C027 C 0.48616(10) 0.38770(17) 0.66474(6) 0.0282(7) Uani 1 1 d . . . . .
C028 C 0.72796(11) 0.34508(18) 0.71796(6) 0.0297(7) Uani 1 1 d . . . . .
C029 C 0.61619(11) 0.4751(2) 0.46480(7) 0.0400(9) Uani 1 1 d . . . . .
H029 H 0.643516 0.459712 0.462141 0.048 Uiso 1 1 calc R . . . .
C02A C 0.45419(9) 0.47842(15) 0.63167(5) 0.0210(6) Uani 1 1 d . . . . .
C02B C 0.32359(10) 0.5386(2) 0.60008(7) 0.0361(8) Uani 1 1 d . . . . .
H02A H 0.337127 0.549401 0.584782 0.054 Uiso 1 1 calc GR . . . .
H02B H 0.294127 0.554906 0.597120 0.054 Uiso 1 1 calc GR . . . .
H02C H 0.323996 0.488645 0.602870 0.054 Uiso 1 1 calc GR . . . .
C02C C 0.65366(12) 0.23135(19) 0.54690(7) 0.0392(8) Uani 1 1 d . . . . .
H02D H 0.658239 0.239512 0.565217 0.047 Uiso 1 1 calc R . . . .
C02D C 0.73216(11) 0.62196(16) 0.72519(6) 0.0327(7) Uani 1 1 d . . . . .
C02E C 0.58585(11) 0.70517(18) 0.68165(7) 0.0369(8) Uani 1 1 d . . . . .
H02E H 0.615766 0.711618 0.684233 0.044 Uiso 1 1 calc R . . . .
C02F C 0.69895(11) 0.36954(19) 0.76899(6) 0.0349(8) Uani 1 1 d . . . . .
H02F H 0.725250 0.346376 0.769085 0.042 Uiso 1 1 calc R . . . .
C02G C 0.49861(11) 0.68613(19) 0.67374(6) 0.0345(8) Uani 1 1 d . . . . .
H02G H 0.468729 0.679248 0.671250 0.041 Uiso 1 1 calc R . . . .
C02H C 0.65761(11) 0.64501(17) 0.47691(6) 0.0302(7) Uani 1 1 d . . . . .
H02H H 0.642133 0.621900 0.462295 0.036 Uiso 1 1 calc R . . . .
C02I C 0.32960(11) 0.5539(2) 0.64876(7) 0.0418(9) Uani 1 1 d . . . . .
H02I H 0.330274 0.503604 0.650633 0.063 Uiso 1 1 calc GR . . . .
H02J H 0.300192 0.570063 0.647329 0.063 Uiso 1 1 calc GR . . . .
H02K H 0.346681 0.574880 0.664095 0.063 Uiso 1 1 calc GR . . . .
C02J C 0.65385(11) 0.14803(19) 0.61440(7) 0.0355(8) Uani 1 1 d . . . . .
H02L H 0.637193 0.180520 0.603566 0.043 Uiso 1 1 calc R . . . .
C02K C 0.66984(10) 0.25486(18) 0.50454(6) 0.0307(7) Uani 1 1 d . . . . .
H02M H 0.685718 0.278869 0.493278 0.037 Uiso 1 1 calc R . . . .
C02L C 0.72349(13) 0.8079(2) 0.58597(7) 0.0476(10) Uani 1 1 d . . . . .
H02N H 0.699804 0.793898 0.573649 0.057 Uiso 1 1 calc R . . . .
C02M C 0.63312(11) 0.41177(18) 0.74621(7) 0.0361(8) Uani 1 1 d . . . . .
H02O H 0.613868 0.417471 0.730419 0.043 Uiso 1 1 calc R . . . .
C02N C 0.70304(11) 0.05404(18) 0.64556(7) 0.0366(8) Uani 1 1 d . . . . .
H02P H 0.720104 0.021921 0.656347 0.044 Uiso 1 1 calc R . . . .
C02O C 0.53182(13) 0.2341(2) 0.57705(9) 0.0503(10) Uani 1 1 d . . . . .
C02P C 0.59850(11) 0.7077(2) 0.54387(8) 0.0425(9) Uani 1 1 d . . . . .
C02Q C 0.80228(12) 0.1827(2) 0.55589(7) 0.0416(9) Uani 1 1 d . . . . .
H02Q H 0.807570 0.136461 0.551285 0.050 Uiso 1 1 calc R . . . .
N02R N 0.80943(14) 0.6362(2) 0.55337(7) 0.0664(11) Uani 1 1 d . . . . .
C02S C 0.70321(12) 0.7129(2) 0.51904(7) 0.0399(9) Uani 1 1 d . . . . .
H02S H 0.719015 0.736048 0.533544 0.048 Uiso 1 1 calc R . . . .
C02T C 0.55699(12) 0.53045(18) 0.70039(7) 0.0369(8) Uani 1 1 d . . . . .
C02U C 0.47673(12) 0.71657(19) 0.58188(7) 0.0373(8) Uani 1 1 d . . . . .
H02U H 0.487835 0.677100 0.574426 0.045 Uiso 1 1 calc R . . . .
C02V C 0.60034(11) 0.81113(18) 0.60565(7) 0.0368(8) Uani 1 1 d . . . . .
H02V H 0.595665 0.763540 0.608432 0.044 Uiso 1 1 calc R . . . .
C02W C 0.51981(12) 0.7029(2) 0.69831(7) 0.0422(9) Uani 1 1 d . . . . .
H02W H 0.504348 0.707967 0.712517 0.051 Uiso 1 1 calc R . . . .
C02X C 0.78310(11) 0.6464(2) 0.69262(6) 0.0361(8) Uani 1 1 d . . . . .
C02Y C 0.69511(12) 0.74547(19) 0.49489(7) 0.0391(8) Uani 1 1 d . . . . .
H02Y H 0.705249 0.790855 0.492812 0.047 Uiso 1 1 calc R . . . .
C02Z C 0.75502(12) 0.8302(2) 0.62964(7) 0.0412(9) Uani 1 1 d . . . . .
H02Z H 0.753425 0.832250 0.647806 0.049 Uiso 1 1 calc R . . . .
C030 C 0.56345(12) 0.7125(2) 0.70231(7) 0.0411(9) Uani 1 1 d . . . . .
H030 H 0.577890 0.723949 0.719207 0.049 Uiso 1 1 calc R . . . .
C031 C 0.44202(11) 0.3456(2) 0.59465(7) 0.0396(8) Uani 1 1 d . . . . .
H031 H 0.457976 0.376873 0.585904 0.047 Uiso 1 1 calc R . . . .
C032 C 0.63876(11) 0.2081(2) 0.49402(7) 0.0394(8) Uani 1 1 d . . . . .
H032 H 0.633539 0.200570 0.475664 0.047 Uiso 1 1 calc R . . . .
C033 C 0.80457(12) 0.7091(2) 0.69368(7) 0.0435(9) Uani 1 1 d . . . . .
H033 H 0.790274 0.749892 0.697595 0.052 Uiso 1 1 calc R . . . .
C034 C 0.75031(12) 0.4061(2) 0.71723(7) 0.0414(9) Uani 1 1 d . . . . .
H034 H 0.736052 0.448873 0.718047 0.050 Uiso 1 1 calc R . . . .
C035 C 0.68833(13) 0.3958(2) 0.79220(7) 0.0456(10) Uani 1 1 d . . . . .
H035 H 0.707336 0.390077 0.808079 0.055 Uiso 1 1 calc R . . . .
N036 N 0.83282(13) 0.2439(2) 0.65157(8) 0.0641(10) Uani 1 1 d . . . . .
C037 C 0.67231(11) 0.71146(18) 0.47402(7) 0.0366(8) Uani 1 1 d . . . . .
H037 H 0.666564 0.733608 0.457483 0.044 Uiso 1 1 calc R . . . .
C038 C 0.65061(14) 0.4300(2) 0.79229(8) 0.0502(11) Uani 1 1 d . . . . .
H038 H 0.643628 0.448044 0.808165 0.060 Uiso 1 1 calc R . . . .
C039 C 0.79269(10) 0.45513(18) 0.48303(6) 0.0304(7) Uani 1 1 d . . . . .
H039 H 0.804376 0.408059 0.480777 0.036 Uiso 1 1 calc R . . . .
C03A C 0.53936(13) 0.3361(2) 0.69752(7) 0.0458(10) Uani 1 1 d . . . . .
H03A H 0.566998 0.317281 0.702289 0.055 Uiso 1 1 calc R . . . .
C03B C 0.62291(12) 0.4380(2) 0.76929(8) 0.0453(9) Uani 1 1 d . . . . .
H03B H 0.596759 0.461486 0.769302 0.054 Uiso 1 1 calc R . . . .
C03C C 0.54109(12) 0.4771(2) 0.45068(8) 0.0493(11) Uani 1 1 d . . . . .
H03C H 0.516791 0.463803 0.438723 0.059 Uiso 1 1 calc R . . . .
C03D C 0.76541(12) 0.62298(18) 0.74576(6) 0.0378(8) Uani 1 1 d . . . . .
H03D H 0.792980 0.636053 0.742715 0.045 Uiso 1 1 calc R . . . .
C03E C 0.46256(11) 0.77863(18) 0.61930(7) 0.0370(8) Uani 1 1 d . . . . .
H03E H 0.463599 0.782572 0.637683 0.044 Uiso 1 1 calc R . . . .
C03F C 0.79573(13) 0.8457(2) 0.59473(8) 0.0490(10) Uani 1 1 d . . . . .
H03F H 0.821600 0.857553 0.588816 0.059 Uiso 1 1 calc R . . . .
C03G C 0.83325(13) 0.2191(2) 0.57151(8) 0.0473(10) Uani 1 1 d . . . . .
H03G H 0.859998 0.198528 0.577592 0.057 Uiso 1 1 calc R . . . .
C03H C 0.76110(14) 0.8261(2) 0.57729(8) 0.0543(11) Uani 1 1 d . . . . .
H03H H 0.762814 0.824953 0.559125 0.065 Uiso 1 1 calc R . . . .
C03I C 0.69206(13) 0.6023(2) 0.73011(8) 0.0455(9) Uani 1 1 d . . . . .
H03I H 0.668859 0.601511 0.716186 0.055 Uiso 1 1 calc R . . . .
C03J C 0.75892(15) 0.6051(2) 0.77090(7) 0.0504(11) Uani 1 1 d . . . . .
H03J H 0.782005 0.606187 0.784887 0.061 Uiso 1 1 calc R . . . .
C03K C 0.60202(17) 0.1398(2) 0.74635(9) 0.0655(8) Uani 1 1 d . . . . .
C03L C 0.62310(13) 0.1845(2) 0.53657(9) 0.0480(10) Uani 1 1 d . . . . .
H03L H 0.607194 0.160369 0.547783 0.058 Uiso 1 1 calc R . . . .
C03M C 0.64745(12) 0.90630(18) 0.60610(7) 0.0400(8) Uani 1 1 d . . . . .
H03M H 0.675336 0.924951 0.609317 0.048 Uiso 1 1 calc R . . . .
C03N C 0.80517(14) 0.5873(2) 0.68740(7) 0.0528(11) Uani 1 1 d . . . . .
H03N H 0.791428 0.543768 0.686607 0.063 Uiso 1 1 calc R . . . .
N03O N 0.86063(13) 0.5657(2) 0.61784(7) 0.0637(11) Uani 1 1 d . . . . .
C03P C 0.79701(12) 0.6478(2) 0.62045(8) 0.0443(9) Uani 1 1 d . . . . .
H03Q H 0.793991 0.679943 0.605671 0.066 Uiso 1 1 calc GR . . . .
H03T H 0.802051 0.673776 0.636878 0.066 Uiso 1 1 calc GR . . . .
H03U H 0.770936 0.620630 0.619779 0.066 Uiso 1 1 calc GR . . . .
C03Q C 0.68681(15) 0.94711(18) 0.70598(8) 0.0480(10) Uani 1 1 d . . . . .
H03K H 0.716085 0.948115 0.702287 0.072 Uiso 1 1 calc GR . . . .
H03O H 0.683962 0.979384 0.720178 0.072 Uiso 1 1 calc GR . . . .
H03P H 0.667326 0.960493 0.690261 0.072 Uiso 1 1 calc GR . . . .
C03R C 0.41907(12) 0.3052(2) 0.63367(9) 0.0522(11) Uani 1 1 d . . . . .
H03R H 0.419431 0.308350 0.652020 0.063 Uiso 1 1 calc R . . . .
C03S C 0.81417(13) 0.3438(3) 0.71381(8) 0.0539(11) Uani 1 1 d . . . . .
H03S H 0.843467 0.343382 0.712147 0.065 Uiso 1 1 calc R . . . .
C03T C 0.83269(13) 0.6020(2) 0.61900(7) 0.0415(9) Uani 1 1 d . . . . .
C03U C 0.79126(13) 0.5887(2) 0.55785(7) 0.0437(9) Uani 1 1 d . . . . .
C03V C 0.61559(12) 0.1726(2) 0.51001(8) 0.0436(9) Uani 1 1 d . . . . .
H03V H 0.594607 0.140318 0.502826 0.052 Uiso 1 1 calc R . . . .
C03W C 0.44239(13) 0.8266(2) 0.57613(9) 0.0534(11) Uani 1 1 d . . . . .
H03W H 0.429846 0.862356 0.565027 0.064 Uiso 1 1 calc R . . . .
C03X C 0.84664(13) 0.7135(3) 0.68914(8) 0.0585(13) Uani 1 1 d . . . . .
H03X H 0.860542 0.756937 0.689747 0.070 Uiso 1 1 calc R . . . .
C03Y C 0.80664(11) 0.42153(19) 0.63456(7) 0.0376(8) Uani 1 1 d . . . . .
C03Z C 0.78628(12) 0.3165(2) 0.56923(7) 0.0443(9) Uani 1 1 d . . . . .
H03Z H 0.781044 0.362517 0.574074 0.053 Uiso 1 1 calc R . . . .
C040 C 0.70838(11) 0.0623(2) 0.61966(8) 0.0403(9) Uani 1 1 d . . . . .
H040 H 0.728801 0.035396 0.612581 0.048 Uiso 1 1 calc R . . . .
C041 C 0.58062(13) 0.4557(2) 0.44716(7) 0.0497(10) Uani 1 1 d . . . . .
H041 H 0.583916 0.427383 0.432623 0.060 Uiso 1 1 calc R . . . .
C042 C 0.56584(13) 0.8536(2) 0.59661(8) 0.0487(10) Uani 1 1 d . . . . .
H042 H 0.537874 0.835242 0.593625 0.058 Uiso 1 1 calc R . . . .
C043 C 0.82513(13) 0.2860(2) 0.57830(8) 0.0520(11) Uani 1 1 d . . . . .
H043 H 0.846309 0.311397 0.589265 0.062 Uiso 1 1 calc R . . . .
C044 C 0.68411(12) 0.1094(2) 0.60429(7) 0.0421(9) Uani 1 1 d . . . . .
H044 H 0.688077 0.115659 0.586607 0.051 Uiso 1 1 calc R . . . .
C045 C 0.56452(12) 0.07440(19) 0.63876(8) 0.0449(9) Uani 1 1 d . . . . .
H045 H 0.588982 0.046291 0.638940 0.054 Uiso 1 1 calc R . . . .
C046 C 0.44442(12) 0.8318(2) 0.60291(9) 0.0509(10) Uani 1 1 d . . . . .
H046 H 0.433497 0.871578 0.610261 0.061 Uiso 1 1 calc R . . . .
C047 C 0.84777(17) 0.5919(3) 0.68331(8) 0.0712(17) Uani 1 1 d . . . . .
H047 H 0.862825 0.551274 0.680179 0.085 Uiso 1 1 calc R . . . .
C048 C 0.79340(13) 0.4055(2) 0.71530(8) 0.0515(11) Uani 1 1 d . . . . .
H048 H 0.808482 0.447612 0.715024 0.062 Uiso 1 1 calc R . . . .
C049 C 0.57261(13) 0.9226(2) 0.59203(8) 0.0477(10) Uani 1 1 d . . . . .
H049 H 0.549421 0.951770 0.585574 0.057 Uiso 1 1 calc R . . . .
C04A C 0.79264(13) 0.8479(2) 0.62073(8) 0.0508(10) Uani 1 1 d . . . . .
H04A H 0.816530 0.861822 0.632919 0.061 Uiso 1 1 calc R . . . .
C04B C 0.45868(13) 0.7690(2) 0.56564(8) 0.0492(10) Uani 1 1 d . . . . .
H04B H 0.457546 0.765178 0.547241 0.059 Uiso 1 1 calc R . . . .
C04C C 0.79710(15) 0.2434(2) 0.64669(9) 0.0498(10) Uani 1 1 d . . . . .
C04D C 0.57226(11) 0.5376(2) 0.48933(9) 0.0479(10) Uani 1 1 d . . . . .
H04D H 0.568811 0.565888 0.503837 0.057 Uiso 1 1 calc R . . . .
C04E C 0.78248(13) 0.4861(3) 0.45597(8) 0.0545(11) Uani 1 1 d . . . . .
H04C H 0.760299 0.458687 0.445457 0.082 Uiso 1 1 calc GR . . . .
H04E H 0.808096 0.486120 0.447608 0.082 Uiso 1 1 calc GR . . . .
H04F H 0.772440 0.533474 0.457321 0.082 Uiso 1 1 calc GR . . . .
C04F C 0.74945(12) 0.2837(2) 0.71700(8) 0.0428(9) Uani 1 1 d . . . . .
H04G H 0.734762 0.241383 0.717891 0.051 Uiso 1 1 calc R . . . .
C04G C 0.71932(18) 0.5857(2) 0.77554(8) 0.0598(13) Uani 1 1 d . . . . .
H04H H 0.714938 0.573589 0.792713 0.072 Uiso 1 1 calc R . . . .
C04H C 0.68565(16) 0.5841(2) 0.75503(9) 0.0578(11) Uani 1 1 d . . . . .
H04I H 0.658217 0.570331 0.758135 0.069 Uiso 1 1 calc R . . . .
C04I C 0.86776(15) 0.6548(4) 0.68380(8) 0.0727(17) Uani 1 1 d . . . . .
H04J H 0.896215 0.657601 0.680437 0.087 Uiso 1 1 calc R . . . .
C04J C 0.56373(14) 0.3478(2) 0.51213(9) 0.0551(11) Uani 1 1 d . . . . .
H2AA H 0.558179 0.383091 0.498491 0.083 Uiso 1 1 calc GR . . . .
H H 0.590619 0.324561 0.510767 0.083 Uiso 1 1 calc GR . . . .
HA H 0.565540 0.369560 0.529361 0.083 Uiso 1 1 calc GR . . . .
C04K C 0.61349(13) 0.9487(2) 0.59693(8) 0.0499(10) Uani 1 1 d . . . . .
H04K H 0.618281 0.996155 0.593967 0.060 Uiso 1 1 calc R . . . .
C04L C 0.60581(17) 0.0636(2) 0.74329(9) 0.0655(8) Uani 1 1 d . . . . .
H04L H 0.585868 0.048274 0.728053 0.098 Uiso 1 1 calc GR . . . .
H04M H 0.599165 0.040523 0.759012 0.098 Uiso 1 1 calc GR . . . .
H04N H 0.634874 0.052086 0.740780 0.098 Uiso 1 1 calc GR . . . .
C04M C 0.53691(12) 0.5181(2) 0.47174(10) 0.0618(13) Uani 1 1 d . . . . .
H04O H 0.509499 0.533368 0.474303 0.074 Uiso 1 1 calc R . . . .
C04N C 0.79253(14) 0.2831(3) 0.71472(9) 0.0580(12) Uani 1 1 d . . . . .
H04P H 0.806900 0.240506 0.713801 0.070 Uiso 1 1 calc R . . . .
C04O C 0.45968(14) 0.3950(2) 0.68368(7) 0.0556(12) Uani 1 1 d . . . . .
H04Q H 0.432726 0.416466 0.679285 0.067 Uiso 1 1 calc R . . . .
C04P C 0.52437(13) 0.0449(2) 0.63343(9) 0.0542(11) Uani 1 1 d . . . . .
H04R H 0.521983 -0.003278 0.630261 0.065 Uiso 1 1 calc R . . . .
C04Q C 0.41764(13) 0.2951(2) 0.58037(10) 0.0570(12) Uani 1 1 d . . . . .
H04S H 0.417074 0.291781 0.562002 0.068 Uiso 1 1 calc R . . . .
C04R C 0.52969(15) 0.2981(3) 0.50887(9) 0.0593(12) Uani 1 1 d . . . . .
C04S C 0.82712(13) 0.4949(3) 0.50061(9) 0.0683(15) Uani 1 1 d . . . . .
H04T H 0.818080 0.542872 0.502029 0.102 Uiso 1 1 calc GR . . . .
H04U H 0.853542 0.493684 0.493080 0.102 Uiso 1 1 calc GR . . . .
H04V H 0.831882 0.473862 0.518021 0.102 Uiso 1 1 calc GR . . . .
C04T C 0.39403(14) 0.2494(2) 0.59318(12) 0.0689(16) Uani 1 1 d . . . . .
H04W H 0.377667 0.214265 0.583642 0.083 Uiso 1 1 calc R . . . .
C04U C 0.39454(15) 0.2555(2) 0.61964(12) 0.0734(17) Uani 1 1 d . . . . .
H04X H 0.377854 0.225286 0.628328 0.088 Uiso 1 1 calc R . . . .
C04V C 0.63083(14) 0.8709(2) 0.71911(10) 0.0667(14) Uani 1 1 d . . . . .
H04Y H 0.611496 0.880808 0.702927 0.100 Uiso 1 1 calc GR . . . .
HB H 0.626332 0.904548 0.732531 0.100 Uiso 1 1 calc GR . . . .
HC H 0.625223 0.824417 0.725178 0.100 Uiso 1 1 calc GR . . . .
C04W C 0.53221(14) 0.1821(2) 0.64315(11) 0.0699(15) Uani 1 1 d . . . . .
H04Z H 0.534225 0.230124 0.646615 0.084 Uiso 1 1 calc R . . . .
C04X C 0.76909(15) 0.5276(2) 0.56422(8) 0.0554(12) Uani 1 1 d . . . . .
H1AA H 0.757910 0.502988 0.548100 0.083 Uiso 1 1 calc GR . . . .
HD H 0.745540 0.540818 0.573368 0.083 Uiso 1 1 calc GR . . . .
HE H 0.788747 0.497653 0.575508 0.083 Uiso 1 1 calc GR . . . .
C04Y C 0.52674(17) 0.5328(3) 0.71895(10) 0.0745(16) Uani 1 1 d . . . . .
H04 H 0.498486 0.544547 0.709665 0.112 Uiso 1 1 calc GR . . . .
HF H 0.535775 0.567685 0.732320 0.112 Uiso 1 1 calc GR . . . .
HG H 0.525656 0.487619 0.727297 0.112 Uiso 1 1 calc GR . . . .
C04Z C 0.85173(13) 0.4099(2) 0.64411(12) 0.0692(15) Uani 1 1 d . . . . .
H0AA H 0.859506 0.363065 0.639607 0.104 Uiso 1 1 calc GR . . . .
HH H 0.857085 0.415689 0.663144 0.104 Uiso 1 1 calc GR . . . .
HI H 0.868791 0.443232 0.635975 0.104 Uiso 1 1 calc GR . . . .
C050 C 0.48855(14) 0.0830(3) 0.63264(10) 0.0690(14) Uani 1 1 d . . . . .
H050 H 0.461328 0.062142 0.628693 0.083 Uiso 1 1 calc R . . . .
C051 C 0.51188(18) 0.3411(3) 0.71574(8) 0.0747(17) Uani 1 1 d . . . . .
H051 H 0.520192 0.323912 0.732952 0.090 Uiso 1 1 calc R . . . .
C052 C 0.47256(19) 0.3710(3) 0.70898(9) 0.083(2) Uani 1 1 d . . . . .
H052 H 0.454073 0.375191 0.721672 0.100 Uiso 1 1 calc R . . . .
N053 N 0.42943(16) 0.5978(3) 0.72082(13) 0.109(2) Uani 1 1 d . . . . .
N054 N 0.50340(16) 0.2584(3) 0.50655(11) 0.0970(17) Uani 1 1 d . . . . .
C055 C 0.41687(16) 0.6496(4) 0.71562(12) 0.0790(17) Uani 1 1 d . . . . .
C056 C 0.75158(16) 0.2433(3) 0.64060(15) 0.092(2) Uani 1 1 d . . . . .
H05J H 0.743150 0.244765 0.621581 0.138 Uiso 1 1 calc GR . . . .
H05K H 0.740159 0.283675 0.648507 0.138 Uiso 1 1 calc GR . . . .
H05L H 0.740372 0.201270 0.647540 0.138 Uiso 1 1 calc GR . . . .
C057 C 0.59727(16) 0.7645(3) 0.52524(12) 0.090(2) Uani 1 1 d . . . . .
H05A H 0.620523 0.759284 0.514979 0.135 Uiso 1 1 calc GR . . . .
H05B H 0.600412 0.808317 0.534737 0.135 Uiso 1 1 calc GR . . . .
H05C H 0.570040 0.763947 0.513492 0.135 Uiso 1 1 calc GR . . . .
C058 C 0.5085(2) 0.1706(3) 0.56866(13) 0.095(2) Uani 1 1 d . . . . .
H05D H 0.499558 0.171693 0.549684 0.143 Uiso 1 1 calc GR . . . .
H05E H 0.483384 0.167030 0.577434 0.143 Uiso 1 1 calc GR . . . .
H05F H 0.526950 0.130645 0.573278 0.143 Uiso 1 1 calc GR . . . .
C059 C 0.49247(16) 0.1521(3) 0.63765(15) 0.105(3) Uani 1 1 d . . . . .
H059 H 0.467747 0.179701 0.637348 0.126 Uiso 1 1 calc R . . . .
C05B C 0.4020(2) 0.7195(4) 0.70994(16) 0.122(3) Uani 1 1 d . . . . .
H05M H 0.386681 0.721798 0.692027 0.182 Uiso 1 1 calc GR . . . .
H05N H 0.426326 0.750954 0.711735 0.182 Uiso 1 1 calc GR . . . .
H05O H 0.382872 0.732959 0.722226 0.182 Uiso 1 1 calc GR . . . .
C05C C 0.56265(17) 0.1684(2) 0.75248(9) 0.0655(8) Uani 1 1 d . . . . .
H05G H 0.563905 0.218787 0.751821 0.098 Uiso 1 1 calc GR . . . .
H05H H 0.558587 0.153770 0.770063 0.098 Uiso 1 1 calc GR . . . .
H05I H 0.538846 0.151922 0.739714 0.098 Uiso 1 1 calc GR . . . .


_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
Co01 P005 2.8241(8) . ?
Co01 O00A 1.9771(19) . ?
Co01 O00M 1.919(2) . ?
Co01 O00N 1.933(2) . ?
Co01 N00P 2.036(3) . ?
Co02 O009 1.9687(19) . ?
Co02 O00J 1.918(2) . ?
Co02 O00L 1.922(2) . ?
Co02 N00R 1.997(3) . ?
Co03 O00E 1.9231(19) . ?
Co03 O00K 1.923(2) . ?
Co03 O00O 1.915(2) . ?
Co03 N00S 2.037(3) . ?
Co04 O00B 1.963(2) . ?
Co04 O00C 1.9271(19) . ?
Co04 O00F 1.905(2) . ?
Co04 N00Q 2.035(3) . ?
P005 O009 1.5274(19) . ?
P005 O00A 1.522(2) . ?
P005 O00B 1.516(2) . ?
P005 O00I 1.6108(19) . ?
P006 O00C 1.522(2) . ?
P006 O00H 1.609(2) . ?
P006 O00L 1.517(2) . ?
P006 O00O 1.499(2) . ?
P007 O00D 1.6105(19) . ?
P007 O00E 1.524(2) . ?
P007 O00F 1.504(2) . ?
P007 O00M 1.512(2) . ?
P008 O00G 1.613(2) . ?
P008 O00J 1.516(2) . ?
P008 O00K 1.508(2) . ?
P008 O00N 1.516(2) . ?
O00D C00U 1.393(3) . ?
O00G C01D 1.396(3) . ?
O00H C012 1.400(3) . ?
O00I C00Y 1.404(3) . ?
N00P C02P 1.124(4) . ?
N00Q C02O 1.128(5) . ?
N00R C02T 1.134(4) . ?
N00S C03Y 1.132(4) . ?
C00T C00W 1.525(4) . ?
C00T C026 1.392(4) . ?
C00T C02H 1.390(4) . ?
C00U C00Z 1.393(4) . ?
C00U C013 1.394(4) . ?
C00V H00V 0.9500 . ?
C00V C013 1.394(4) . ?
C00V C01J 1.392(4) . ?
C00W H00W 1.0000 . ?
C00W C013 1.528(4) . ?
C00W C01U 1.526(4) . ?
C00X C01C 1.519(4) . ?
C00X C01I 1.385(5) . ?
C00X C02J 1.394(4) . ?
C00Y C011 1.393(4) . ?
C00Y C02A 1.394(4) . ?
C00Z C010 1.531(4) . ?
C00Z C01E 1.398(4) . ?
C010 H010 1.0000 . ?
C010 C016 1.527(4) . ?
C010 C01K 1.527(4) . ?
C011 C01L 1.531(4) . ?
C011 C01N 1.391(4) . ?
C012 C019 1.403(4) . ?
C012 C01Q 1.396(4) . ?
C014 H014 1.0000 . ?
C014 C019 1.529(4) . ?
C014 C01V 1.534(4) . ?
C014 C028 1.528(4) . ?
C015 C017 1.392(4) . ?
C015 C01L 1.520(4) . ?
C015 C02G 1.389(4) . ?
C016 C02C 1.388(5) . ?
C016 C02K 1.381(4) . ?
C017 H017 0.9500 . ?
C017 C02E 1.381(5) . ?
C018 C01P 1.526(4) . ?
C018 C01W 1.394(4) . ?
C018 C024 1.395(4) . ?
C019 C01X 1.387(4) . ?
C01A H01A 1.0000 . ?
C01A C01F 1.523(4) . ?
C01A C01S 1.534(4) . ?
C01A C025 1.534(4) . ?
C01B H01B 1.0000 . ?
C01B C021 1.528(4) . ?
C01B C027 1.519(4) . ?
C01B C02A 1.534(4) . ?
C01C H01C 1.0000 . ?
C01C C01Q 1.529(4) . ?
C01C C01Y 1.523(5) . ?
C01D C01M 1.398(4) . ?
C01D C01S 1.391(4) . ?
C01E H01E 0.9500 . ?
C01E C01J 1.395(4) . ?
C01F C02V 1.385(5) . ?
C01F C03M 1.381(5) . ?
C01G H01G 0.9500 . ?
C01G C027 1.385(4) . ?
C01G C03A 1.388(5) . ?
C01H H01H 0.9500 . ?
C01H C01O 1.390(4) . ?
C01H C01Q 1.396(4) . ?
C01I H01I 0.9500 . ?
C01I C02N 1.391(5) . ?
C01J C039 1.526(4) . ?
C01K C022 1.380(5) . ?
C01K C03Z 1.399(5) . ?
C01L H01L 1.0000 . ?
C01L C01R 1.530(4) . ?
C01M C01W 1.391(4) . ?
C01M C01Z 1.522(4) . ?
C01N H01N 0.9500 . ?
C01N C01T 1.388(4) . ?
C01O C01X 1.389(5) . ?
C01O C03K 1.526(5) . ?
C01P H01P 1.0000 . ?
C01P C03Q 1.510(5) . ?
C01P C04V 1.508(5) . ?
C01R C02U 1.398(5) . ?
C01R C03E 1.377(5) . ?
C01S C024 1.396(4) . ?
C01T C020 1.522(4) . ?
C01T C023 1.390(4) . ?
C01U C029 1.373(5) . ?
C01U C04D 1.382(5) . ?
C01V C02F 1.382(4) . ?
C01V C02M 1.393(5) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y C045 1.379(5) . ?
C01Y C04W 1.390(5) . ?
C01Z H01Z 1.0000 . ?
C01Z C02D 1.521(5) . ?
C01Z C02X 1.525(5) . ?
C020 H020 1.0000 . ?
C020 C02B 1.525(5) . ?
C020 C02I 1.528(4) . ?
C021 C031 1.381(5) . ?
C021 C03R 1.392(5) . ?
C022 H022 0.9500 . ?
C022 C02Q 1.391(5) . ?
C023 H023 0.9500 . ?
C023 C02A 1.395(4) . ?
C024 H024 0.9500 . ?
C025 C02L 1.380(5) . ?
C025 C02Z 1.383(5) . ?
C026 H026 0.9500 . ?
C026 C02S 1.382(5) . ?
C027 C04O 1.394(5) . ?
C028 C034 1.386(5) . ?
C028 C04F 1.378(5) . ?
C029 H029 0.9500 . ?
C029 C041 1.394(5) . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C02C H02D 0.9500 . ?
C02C C03L 1.379(5) . ?
C02D C03D 1.382(5) . ?
C02D C03I 1.393(5) . ?
C02E H02E 0.9500 . ?
C02E C030 1.380(5) . ?
C02F H02F 0.9500 . ?
C02F C035 1.393(5) . ?
C02G H02G 0.9500 . ?
C02G C02W 1.385(5) . ?
C02H H02H 0.9500 . ?
C02H C037 1.388(5) . ?
C02I H02I 0.9800 . ?
C02I H02J 0.9800 . ?
C02I H02K 0.9800 . ?
C02J H02L 0.9500 . ?
C02J C044 1.385(5) . ?
C02K H02M 0.9500 . ?
C02K C032 1.391(5) . ?
C02L H02N 0.9500 . ?
C02L C03H 1.388(6) . ?
C02M H02O 0.9500 . ?
C02M C03B 1.382(5) . ?
C02N H02P 0.9500 . ?
C02N C040 1.386(5) . ?
C02O C058 1.470(6) . ?
C02P C057 1.460(5) . ?
C02Q H02Q 0.9500 . ?
C02Q C03G 1.372(6) . ?
N02R C03U 1.132(5) . ?
C02S H02S 0.9500 . ?
C02S C02Y 1.389(5) . ?
C02T C04Y 1.461(5) . ?
C02U H02U 0.9500 . ?
C02U C04B 1.387(5) . ?
C02V H02V 0.9500 . ?
C02V C042 1.396(5) . ?
C02W H02W 0.9500 . ?
C02W C030 1.386(5) . ?
C02X C033 1.393(6) . ?
C02X C03N 1.393(5) . ?
C02Y H02Y 0.9500 . ?
C02Y C037 1.375(5) . ?
C02Z H02Z 0.9500 . ?
C02Z C04A 1.391(5) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C04Q 1.390(5) . ?
C032 H032 0.9500 . ?
C032 C03V 1.374(5) . ?
C033 H033 0.9500 . ?
C033 C03X 1.398(5) . ?
C034 H034 0.9500 . ?
C034 C048 1.391(5) . ?
C035 H035 0.9500 . ?
C035 C038 1.373(6) . ?
N036 C04C 1.127(5) . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03B 1.378(6) . ?
C039 H039 1.0000 . ?
C039 C04E 1.512(5) . ?
C039 C04S 1.524(5) . ?
C03A H03A 0.9500 . ?
C03A C051 1.384(6) . ?
C03B H03B 0.9500 . ?
C03C H03C 0.9500 . ?
C03C C041 1.364(6) . ?
C03C C04M 1.372(6) . ?
C03D H03D 0.9500 . ?
C03D C03J 1.392(5) . ?
C03E H03E 0.9500 . ?
C03E C046 1.403(5) . ?
C03F H03F 0.9500 . ?
C03F C03H 1.368(6) . ?
C03F C04A 1.364(6) . ?
C03G H03G 0.9500 . ?
C03G C043 1.380(6) . ?
C03H H03H 0.9500 . ?
C03I H03I 0.9500 . ?
C03I C04H 1.383(6) . ?
C03J H03J 0.9500 . ?
C03J C04G 1.372(7) . ?
C03K C04L 1.494(6) . ?
C03K C05C 1.450(6) . ?
C03L H03L 0.9500 . ?
C03L C03V 1.378(6) . ?
C03M H03M 0.9500 . ?
C03M C04K 1.384(5) . ?
C03N H03N 0.9500 . ?
C03N C047 1.407(7) . ?
N03O C03T 1.143(5) . ?
C03P H03Q 0.9800 . ?
C03P H03T 0.9800 . ?
C03P H03U 0.9800 . ?
C03P C03T 1.454(6) . ?
C03Q H03K 0.9800 . ?
C03Q H03O 0.9800 . ?
C03Q H03P 0.9800 . ?
C03R H03R 0.9500 . ?
C03R C04U 1.375(6) . ?
C03S H03S 0.9500 . ?
C03S C048 1.374(6) . ?
C03S C04N 1.370(6) . ?
C03U C04X 1.443(5) . ?
C03V H03V 0.9500 . ?
C03W H03W 0.9500 . ?
C03W C046 1.381(6) . ?
C03W C04B 1.378(6) . ?
C03X H03X 0.9500 . ?
C03X C04I 1.373(7) . ?
C03Y C04Z 1.463(5) . ?
C03Z H03Z 0.9500 . ?
C03Z C043 1.387(5) . ?
C040 H040 0.9500 . ?
C040 C044 1.371(6) . ?
C041 H041 0.9500 . ?
C042 H042 0.9500 . ?
C042 C049 1.382(6) . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C045 H045 0.9500 . ?
C045 C04P 1.390(5) . ?
C046 H046 0.9500 . ?
C047 H047 0.9500 . ?
C047 C04I 1.375(8) . ?
C048 H048 0.9500 . ?
C049 H049 0.9500 . ?
C049 C04K 1.384(6) . ?
C04A H04A 0.9500 . ?
C04B H04B 0.9500 . ?
C04C C056 1.436(7) . ?
C04D H04D 0.9500 . ?
C04D C04M 1.388(5) . ?
C04E H04C 0.9800 . ?
C04E H04E 0.9800 . ?
C04E H04F 0.9800 . ?
C04F H04G 0.9500 . ?
C04F C04N 1.395(5) . ?
C04G H04H 0.9500 . ?
C04G C04H 1.389(7) . ?
C04H H04I 0.9500 . ?
C04I H04J 0.9500 . ?
C04J H2AA 0.9800 . ?
C04J H 0.9800 . ?
C04J HA 0.9800 . ?
C04J C04R 1.441(6) . ?
C04K H04K 0.9500 . ?
C04L H04L 0.9800 . ?
C04L H04M 0.9800 . ?
C04L H04N 0.9800 . ?
C04M H04O 0.9500 . ?
C04N H04P 0.9500 . ?
C04O H04Q 0.9500 . ?
C04O C052 1.392(6) . ?
C04P H04R 0.9500 . ?
C04P C050 1.354(6) . ?
C04Q H04S 0.9500 . ?
C04Q C04T 1.394(7) . ?
C04R N054 1.130(6) . ?
C04S H04T 0.9800 . ?
C04S H04U 0.9800 . ?
C04S H04V 0.9800 . ?
C04T H04W 0.9500 . ?
C04T C04U 1.372(8) . ?
C04U H04X 0.9500 . ?
C04V H04Y 0.9800 . ?
C04V HB 0.9800 . ?
C04V HC 0.9800 . ?
C04W H04Z 0.9500 . ?
C04W C059 1.382(7) . ?
C04X H1AA 0.9800 . ?
C04X HD 0.9800 . ?
C04X HE 0.9800 . ?
C04Y H04 0.9800 . ?
C04Y HF 0.9800 . ?
C04Y HG 0.9800 . ?
C04Z H0AA 0.9800 . ?
C04Z HH 0.9800 . ?
C04Z HI 0.9800 . ?
C050 H050 0.9500 . ?
C050 C059 1.370(7) . ?
C051 H051 0.9500 . ?
C051 C052 1.376(7) . ?
C052 H052 0.9500 . ?
N053 C055 1.100(7) . ?
C055 C05B 1.453(9) . ?
C056 H05J 0.9800 . ?
C056 H05K 0.9800 . ?
C056 H05L 0.9800 . ?
C057 H05A 0.9800 . ?
C057 H05B 0.9800 . ?
C057 H05C 0.9800 . ?
C058 H05D 0.9800 . ?
C058 H05E 0.9800 . ?
C058 H05F 0.9800 . ?
C059 H059 0.9500 . ?
C05B H05M 0.9800 . ?
C05B H05N 0.9800 . ?
C05B H05O 0.9800 . ?
C05C H05G 0.9800 . ?
C05C H05H 0.9800 . ?
C05C H05I 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
O00A Co01 P005 31.03(6) . . ?
O00A Co01 N00P 102.32(9) . . ?
O00M Co01 P005 98.40(7) . . ?
O00M Co01 O00A 111.17(9) . . ?
O00M Co01 O00N 118.67(9) . . ?
O00M Co01 N00P 101.19(10) . . ?
O00N Co01 P005 107.10(7) . . ?
O00N Co01 O00A 119.33(9) . . ?
O00N Co01 N00P 99.79(10) . . ?
N00P Co01 P005 133.31(8) . . ?
O009 Co02 N00R 122.00(9) . . ?
O00J Co02 O009 100.93(8) . . ?
O00J Co02 O00L 124.61(10) . . ?
O00J Co02 N00R 110.21(10) . . ?
O00L Co02 O009 100.14(8) . . ?
O00L Co02 N00R 100.40(10) . . ?
O00E Co03 N00S 108.66(9) . . ?
O00K Co03 O00E 109.72(9) . . ?
O00K Co03 N00S 100.84(10) . . ?
O00O Co03 O00E 110.58(9) . . ?
O00O Co03 O00K 123.10(9) . . ?
O00O Co03 N00S 102.40(10) . . ?
O00B Co04 N00Q 102.22(10) . . ?
O00C Co04 O00B 121.74(8) . . ?
O00C Co04 N00Q 100.31(10) . . ?
O00F Co04 O00B 110.41(9) . . ?
O00F Co04 O00C 115.58(9) . . ?
O00F Co04 N00Q 102.98(10) . . ?
O009 P005 Co01 69.51(8) . . ?
O009 P005 O00I 103.10(10) . . ?
O00A P005 Co01 42.05(7) . . ?
O00A P005 O009 109.90(11) . . ?
O00A P005 O00I 109.65(11) . . ?
O00B P005 Co01 119.10(8) . . ?
O00B P005 O009 110.17(11) . . ?
O00B P005 O00A 114.07(11) . . ?
O00B P005 O00I 109.38(11) . . ?
O00I P005 Co01 130.61(8) . . ?
O00C P006 O00H 106.99(11) . . ?
O00L P006 O00C 111.82(12) . . ?
O00L P006 O00H 107.25(11) . . ?
O00O P006 O00C 114.00(12) . . ?
O00O P006 O00H 102.10(11) . . ?
O00O P006 O00L 113.73(13) . . ?
O00E P007 O00D 107.03(11) . . ?
O00F P007 O00D 101.22(11) . . ?
O00F P007 O00E 113.97(12) . . ?
O00F P007 O00M 114.63(13) . . ?
O00M P007 O00D 106.80(11) . . ?
O00M P007 O00E 112.03(13) . . ?
O00J P008 O00G 106.54(11) . . ?
O00K P008 O00G 102.34(11) . . ?
O00K P008 O00J 113.64(13) . . ?
O00K P008 O00N 113.88(12) . . ?
O00N P008 O00G 106.41(11) . . ?
O00N P008 O00J 112.89(12) . . ?
P005 O009 Co02 128.35(11) . . ?
P005 O00A Co01 106.93(10) . . ?
P005 O00B Co04 109.89(11) . . ?
P006 O00C Co04 131.86(13) . . ?
C00U O00D P007 124.31(17) . . ?
P007 O00E Co03 127.09(12) . . ?
P007 O00F Co04 142.36(14) . . ?
C01D O00G P008 121.74(18) . . ?
C012 O00H P006 126.91(18) . . ?
C00Y O00I P005 125.25(17) . . ?
P008 O00J Co02 125.64(12) . . ?
P008 O00K Co03 141.33(14) . . ?
P006 O00L Co02 124.49(12) . . ?
P007 O00M Co01 143.49(13) . . ?
P008 O00N Co01 133.20(13) . . ?
P006 O00O Co03 146.80(14) . . ?
C02P N00P Co01 174.2(3) . . ?
C02O N00Q Co04 176.4(3) . . ?
C02T N00R Co02 170.9(3) . . ?
C03Y N00S Co03 173.8(3) . . ?
C026 C00T C00W 117.9(3) . . ?
C02H C00T C00W 123.7(3) . . ?
C02H C00T C026 118.3(3) . . ?
O00D C00U C00Z 118.7(3) . . ?
O00D C00U C013 118.6(2) . . ?
C00Z C00U C013 122.5(3) . . ?
C013 C00V H00V 119.2 . . ?
C01J C00V H00V 119.2 . . ?
C01J C00V C013 121.6(3) . . ?
C00T C00W H00W 106.3 . . ?
C00T C00W C013 111.9(2) . . ?
C00T C00W C01U 113.3(2) . . ?
C013 C00W H00W 106.3 . . ?
C01U C00W H00W 106.3 . . ?
C01U C00W C013 112.3(2) . . ?
C01I C00X C01C 122.9(3) . . ?
C01I C00X C02J 118.4(3) . . ?
C02J C00X C01C 118.7(3) . . ?
C011 C00Y O00I 118.3(2) . . ?
C011 C00Y C02A 122.6(3) . . ?
C02A C00Y O00I 118.9(2) . . ?
C00U C00Z C010 118.7(3) . . ?
C00U C00Z C01E 117.5(3) . . ?
C01E C00Z C010 123.7(3) . . ?
C00Z C010 H010 106.1 . . ?
C016 C010 C00Z 111.9(2) . . ?
C016 C010 H010 106.1 . . ?
C016 C010 C01K 113.0(3) . . ?
C01K C010 C00Z 113.0(3) . . ?
C01K C010 H010 106.1 . . ?
C00Y C011 C01L 119.9(3) . . ?
C01N C011 C00Y 117.5(3) . . ?
C01N C011 C01L 122.5(3) . . ?
O00H C012 C019 118.5(3) . . ?
C01Q C012 O00H 118.7(2) . . ?
C01Q C012 C019 122.5(3) . . ?
C00U C013 C00W 119.2(2) . . ?
C00V C013 C00U 118.0(3) . . ?
C00V C013 C00W 122.8(3) . . ?
C019 C014 H014 105.4 . . ?
C019 C014 C01V 111.8(3) . . ?
C01V C014 H014 105.4 . . ?
C028 C014 H014 105.4 . . ?
C028 C014 C019 115.0(3) . . ?
C028 C014 C01V 112.9(2) . . ?
C017 C015 C01L 119.5(3) . . ?
C02G C015 C017 118.1(3) . . ?
C02G C015 C01L 122.4(3) . . ?
C02C C016 C010 119.4(3) . . ?
C02K C016 C010 122.8(3) . . ?
C02K C016 C02C 117.8(3) . . ?
C015 C017 H017 119.2 . . ?
C02E C017 C015 121.6(3) . . ?
C02E C017 H017 119.2 . . ?
C01W C018 C01P 119.2(3) . . ?
C01W C018 C024 118.7(3) . . ?
C024 C018 C01P 122.1(3) . . ?
C012 C019 C014 120.9(3) . . ?
C01X C019 C012 117.1(3) . . ?
C01X C019 C014 121.9(3) . . ?
C01F C01A H01A 106.3 . . ?
C01F C01A C01S 113.4(3) . . ?
C01F C01A C025 113.1(3) . . ?
C01S C01A H01A 106.3 . . ?
C01S C01A C025 111.0(2) . . ?
C025 C01A H01A 106.3 . . ?
C021 C01B H01B 105.4 . . ?
C021 C01B C02A 112.6(2) . . ?
C027 C01B H01B 105.4 . . ?
C027 C01B C021 113.2(3) . . ?
C027 C01B C02A 113.8(2) . . ?
C02A C01B H01B 105.4 . . ?
C00X C01C H01C 106.0 . . ?
C00X C01C C01Q 113.3(3) . . ?
C00X C01C C01Y 112.2(3) . . ?
C01Q C01C H01C 106.0 . . ?
C01Y C01C H01C 106.0 . . ?
C01Y C01C C01Q 112.5(2) . . ?
O00G C01D C01M 118.1(3) . . ?
C01S C01D O00G 119.1(3) . . ?
C01S C01D C01M 122.5(3) . . ?
C00Z C01E H01E 119.1 . . ?
C01J C01E C00Z 121.8(3) . . ?
C01J C01E H01E 119.1 . . ?
C02V C01F C01A 118.9(3) . . ?
C03M C01F C01A 122.6(3) . . ?
C03M C01F C02V 118.5(3) . . ?
C027 C01G H01G 119.1 . . ?
C027 C01G C03A 121.9(3) . . ?
C03A C01G H01G 119.1 . . ?
C01O C01H H01H 119.0 . . ?
C01O C01H C01Q 121.9(3) . . ?
C01Q C01H H01H 119.0 . . ?
C00X C01I H01I 119.6 . . ?
C00X C01I C02N 120.7(3) . . ?
C02N C01I H01I 119.6 . . ?
C00V C01J C01E 118.5(3) . . ?
C00V C01J C039 121.7(3) . . ?
C01E C01J C039 119.7(3) . . ?
C022 C01K C010 123.6(3) . . ?
C022 C01K C03Z 118.1(3) . . ?
C03Z C01K C010 118.3(3) . . ?
C011 C01L H01L 106.0 . . ?
C015 C01L C011 111.5(2) . . ?
C015 C01L H01L 106.0 . . ?
C015 C01L C01R 114.8(3) . . ?
C01R C01L C011 111.7(2) . . ?
C01R C01L H01L 106.0 . . ?
C01D C01M C01Z 119.3(3) . . ?
C01W C01M C01D 117.5(3) . . ?
C01W C01M C01Z 122.9(3) . . ?
C011 C01N H01N 119.0 . . ?
C01T C01N C011 122.0(3) . . ?
C01T C01N H01N 119.0 . . ?
C01H C01O C03K 122.9(4) . . ?
C01X C01O C01H 118.2(3) . . ?
C01X C01O C03K 118.8(3) . . ?
C018 C01P H01P 107.0 . . ?
C03Q C01P C018 113.4(3) . . ?
C03Q C01P H01P 107.0 . . ?
C04V C01P C018 110.9(3) . . ?
C04V C01P H01P 107.0 . . ?
C04V C01P C03Q 111.2(3) . . ?
C012 C01Q C01C 121.4(3) . . ?
C012 C01Q C01H 117.5(3) . . ?
C01H C01Q C01C 121.1(3) . . ?
C02U C01R C01L 117.7(3) . . ?
C03E C01R C01L 124.1(3) . . ?
C03E C01R C02U 118.1(3) . . ?
C01D C01S C01A 119.4(3) . . ?
C01D C01S C024 118.0(3) . . ?
C024 C01S C01A 122.2(3) . . ?
C01N C01T C020 120.0(3) . . ?
C01N C01T C023 118.6(3) . . ?
C023 C01T C020 121.4(3) . . ?
C029 C01U C00W 123.1(3) . . ?
C029 C01U C04D 118.1(3) . . ?
C04D C01U C00W 118.8(3) . . ?
C02F C01V C014 123.0(3) . . ?
C02F C01V C02M 118.7(3) . . ?
C02M C01V C014 118.3(3) . . ?
C018 C01W H01W 119.1 . . ?
C01M C01W C018 121.9(3) . . ?
C01M C01W H01W 119.1 . . ?
C019 C01X C01O 122.6(3) . . ?
C019 C01X H01X 118.7 . . ?
C01O C01X H01X 118.7 . . ?
C045 C01Y C01C 124.1(3) . . ?
C045 C01Y C04W 116.6(4) . . ?
C04W C01Y C01C 119.3(3) . . ?
C01M C01Z H01Z 106.4 . . ?
C01M C01Z C02X 110.4(3) . . ?
C02D C01Z C01M 112.7(3) . . ?
C02D C01Z H01Z 106.4 . . ?
C02D C01Z C02X 114.1(3) . . ?
C02X C01Z H01Z 106.4 . . ?
C01T C020 H020 107.6 . . ?
C01T C020 C02B 111.0(3) . . ?
C01T C020 C02I 111.8(3) . . ?
C02B C020 H020 107.6 . . ?
C02B C020 C02I 110.8(3) . . ?
C02I C020 H020 107.6 . . ?
C031 C021 C01B 118.4(3) . . ?
C031 C021 C03R 118.5(3) . . ?
C03R C021 C01B 123.1(3) . . ?
C01K C022 H022 119.5 . . ?
C01K C022 C02Q 121.0(3) . . ?
C02Q C022 H022 119.5 . . ?
C01T C023 H023 119.1 . . ?
C01T C023 C02A 121.7(3) . . ?
C02A C023 H023 119.1 . . ?
C018 C024 C01S 121.3(3) . . ?
C018 C024 H024 119.3 . . ?
C01S C024 H024 119.3 . . ?
C02L C025 C01A 118.8(3) . . ?
C02L C025 C02Z 118.0(3) . . ?
C02Z C025 C01A 123.2(3) . . ?
C00T C026 H026 119.5 . . ?
C02S C026 C00T 120.9(3) . . ?
C02S C026 H026 119.5 . . ?
C01G C027 C01B 118.8(3) . . ?
C01G C027 C04O 118.1(3) . . ?
C04O C027 C01B 122.9(3) . . ?
C034 C028 C014 119.0(3) . . ?
C04F C028 C014 122.4(3) . . ?
C04F C028 C034 118.5(3) . . ?
C01U C029 H029 119.4 . . ?
C01U C029 C041 121.2(3) . . ?
C041 C029 H029 119.4 . . ?
C00Y C02A C01B 120.2(2) . . ?
C00Y C02A C023 117.5(3) . . ?
C023 C02A C01B 122.3(3) . . ?
C020 C02B H02A 109.5 . . ?
C020 C02B H02B 109.5 . . ?
C020 C02B H02C 109.5 . . ?
H02A C02B H02B 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C016 C02C H02D 119.2 . . ?
C03L C02C C016 121.5(4) . . ?
C03L C02C H02D 119.2 . . ?
C03D C02D C01Z 123.4(3) . . ?
C03D C02D C03I 118.6(3) . . ?
C03I C02D C01Z 118.0(3) . . ?
C017 C02E H02E 120.2 . . ?
C030 C02E C017 119.6(3) . . ?
C030 C02E H02E 120.2 . . ?
C01V C02F H02F 119.9 . . ?
C01V C02F C035 120.2(3) . . ?
C035 C02F H02F 119.9 . . ?
C015 C02G H02G 119.7 . . ?
C02W C02G C015 120.6(3) . . ?
C02W C02G H02G 119.7 . . ?
C00T C02H H02H 119.7 . . ?
C037 C02H C00T 120.6(3) . . ?
C037 C02H H02H 119.7 . . ?
C020 C02I H02I 109.5 . . ?
C020 C02I H02J 109.5 . . ?
C020 C02I H02K 109.5 . . ?
H02I C02I H02J 109.5 . . ?
H02I C02I H02K 109.5 . . ?
H02J C02I H02K 109.5 . . ?
C00X C02J H02L 119.6 . . ?
C044 C02J C00X 120.8(3) . . ?
C044 C02J H02L 119.6 . . ?
C016 C02K H02M 119.6 . . ?
C016 C02K C032 120.9(3) . . ?
C032 C02K H02M 119.6 . . ?
C025 C02L H02N 119.5 . . ?
C025 C02L C03H 121.1(4) . . ?
C03H C02L H02N 119.5 . . ?
C01V C02M H02O 119.6 . . ?
C03B C02M C01V 120.7(3) . . ?
C03B C02M H02O 119.6 . . ?
C01I C02N H02P 120.0 . . ?
C040 C02N C01I 120.0(3) . . ?
C040 C02N H02P 120.0 . . ?
N00Q C02O C058 179.0(6) . . ?
N00P C02P C057 179.9(6) . . ?
C022 C02Q H02Q 119.7 . . ?
C03G C02Q C022 120.6(4) . . ?
C03G C02Q H02Q 119.7 . . ?
C026 C02S H02S 119.9 . . ?
C026 C02S C02Y 120.1(3) . . ?
C02Y C02S H02S 119.9 . . ?
N00R C02T C04Y 178.8(4) . . ?
C01R C02U H02U 119.4 . . ?
C04B C02U C01R 121.2(4) . . ?
C04B C02U H02U 119.4 . . ?
C01F C02V H02V 119.5 . . ?
C01F C02V C042 121.1(3) . . ?
C042 C02V H02V 119.5 . . ?
C02G C02W H02W 119.8 . . ?
C02G C02W C030 120.4(3) . . ?
C030 C02W H02W 119.8 . . ?
C033 C02X C01Z 122.4(3) . . ?
C033 C02X C03N 117.9(4) . . ?
C03N C02X C01Z 119.7(4) . . ?
C02S C02Y H02Y 120.3 . . ?
C037 C02Y C02S 119.5(3) . . ?
C037 C02Y H02Y 120.3 . . ?
C025 C02Z H02Z 119.8 . . ?
C025 C02Z C04A 120.4(3) . . ?
C04A C02Z H02Z 119.8 . . ?
C02E C030 C02W 119.7(3) . . ?
C02E C030 H030 120.1 . . ?
C02W C030 H030 120.1 . . ?
C021 C031 H031 119.6 . . ?
C021 C031 C04Q 120.9(4) . . ?
C04Q C031 H031 119.6 . . ?
C02K C032 H032 119.8 . . ?
C03V C032 C02K 120.4(3) . . ?
C03V C032 H032 119.8 . . ?
C02X C033 H033 119.2 . . ?
C02X C033 C03X 121.6(4) . . ?
C03X C033 H033 119.2 . . ?
C028 C034 H034 119.6 . . ?
C028 C034 C048 120.7(4) . . ?
C048 C034 H034 119.6 . . ?
C02F C035 H035 119.7 . . ?
C038 C035 C02F 120.5(3) . . ?
C038 C035 H035 119.7 . . ?
C02H C037 H037 119.7 . . ?
C02Y C037 C02H 120.5(3) . . ?
C02Y C037 H037 119.7 . . ?
C035 C038 H038 120.1 . . ?
C035 C038 C03B 119.8(3) . . ?
C03B C038 H038 120.1 . . ?
C01J C039 H039 106.6 . . ?
C04E C039 C01J 113.7(3) . . ?
C04E C039 H039 106.6 . . ?
C04E C039 C04S 112.6(4) . . ?
C04S C039 C01J 110.1(3) . . ?
C04S C039 H039 106.6 . . ?
C01G C03A H03A 120.5 . . ?
C051 C03A C01G 119.1(4) . . ?
C051 C03A H03A 120.5 . . ?
C02M C03B H03B 120.0 . . ?
C038 C03B C02M 120.1(4) . . ?
C038 C03B H03B 120.0 . . ?
C041 C03C H03C 120.4 . . ?
C041 C03C C04M 119.1(3) . . ?
C04M C03C H03C 120.4 . . ?
C02D C03D H03D 119.7 . . ?
C02D C03D C03J 120.7(4) . . ?
C03J C03D H03D 119.7 . . ?
C01R C03E H03E 119.6 . . ?
C01R C03E C046 120.7(4) . . ?
C046 C03E H03E 119.6 . . ?
C03H C03F H03F 120.4 . . ?
C04A C03F H03F 120.4 . . ?
C04A C03F C03H 119.2(4) . . ?
C02Q C03G H03G 120.4 . . ?
C02Q C03G C043 119.3(4) . . ?
C043 C03G H03G 120.4 . . ?
C02L C03H H03H 119.8 . . ?
C03F C03H C02L 120.4(4) . . ?
C03F C03H H03H 119.8 . . ?
C02D C03I H03I 119.6 . . ?
C04H C03I C02D 120.7(4) . . ?
C04H C03I H03I 119.6 . . ?
C03D C03J H03J 119.9 . . ?
C04G C03J C03D 120.2(4) . . ?
C04G C03J H03J 119.9 . . ?
C04L C03K C01O 113.4(4) . . ?
C05C C03K C01O 110.7(4) . . ?
C05C C03K C04L 119.3(5) . . ?
C02C C03L H03L 119.9 . . ?
C03V C03L C02C 120.1(4) . . ?
C03V C03L H03L 119.9 . . ?
C01F C03M H03M 119.6 . . ?
C01F C03M C04K 120.8(4) . . ?
C04K C03M H03M 119.6 . . ?
C02X C03N H03N 119.9 . . ?
C02X C03N C047 120.2(5) . . ?
C047 C03N H03N 119.9 . . ?
H03Q C03P H03T 109.5 . . ?
H03Q C03P H03U 109.5 . . ?
H03T C03P H03U 109.5 . . ?
C03T C03P H03Q 109.5 . . ?
C03T C03P H03T 109.5 . . ?
C03T C03P H03U 109.5 . . ?
C01P C03Q H03K 109.5 . . ?
C01P C03Q H03O 109.5 . . ?
C01P C03Q H03P 109.5 . . ?
H03K C03Q H03O 109.5 . . ?
H03K C03Q H03P 109.5 . . ?
H03O C03Q H03P 109.5 . . ?
C021 C03R H03R 119.5 . . ?
C04U C03R C021 121.0(5) . . ?
C04U C03R H03R 119.5 . . ?
C048 C03S H03S 120.1 . . ?
C04N C03S H03S 120.1 . . ?
C04N C03S C048 119.9(4) . . ?
N03O C03T C03P 179.7(6) . . ?
N02R C03U C04X 178.3(5) . . ?
C032 C03V C03L 119.3(4) . . ?
C032 C03V H03V 120.3 . . ?
C03L C03V H03V 120.3 . . ?
C046 C03W H03W 120.3 . . ?
C04B C03W H03W 120.3 . . ?
C04B C03W C046 119.5(4) . . ?
C033 C03X H03X 120.2 . . ?
C04I C03X C033 119.6(5) . . ?
C04I C03X H03X 120.2 . . ?
N00S C03Y C04Z 179.8(5) . . ?
C01K C03Z H03Z 119.7 . . ?
C043 C03Z C01K 120.6(4) . . ?
C043 C03Z H03Z 119.7 . . ?
C02N C040 H040 120.1 . . ?
C044 C040 C02N 119.8(3) . . ?
C044 C040 H040 120.1 . . ?
C029 C041 H041 119.9 . . ?
C03C C041 C029 120.3(4) . . ?
C03C C041 H041 119.9 . . ?
C02V C042 H042 120.2 . . ?
C049 C042 C02V 119.6(4) . . ?
C049 C042 H042 120.2 . . ?
C03G C043 C03Z 120.5(4) . . ?
C03G C043 H043 119.8 . . ?
C03Z C043 H043 119.8 . . ?
C02J C044 H044 119.8 . . ?
C040 C044 C02J 120.3(3) . . ?
C040 C044 H044 119.8 . . ?
C01Y C045 H045 119.6 . . ?
C01Y C045 C04P 120.9(4) . . ?
C04P C045 H045 119.6 . . ?
C03E C046 H046 119.9 . . ?
C03W C046 C03E 120.3(4) . . ?
C03W C046 H046 119.9 . . ?
C03N C047 H047 119.7 . . ?
C04I C047 C03N 120.5(4) . . ?
C04I C047 H047 119.7 . . ?
C034 C048 H048 120.0 . . ?
C03S C048 C034 120.0(4) . . ?
C03S C048 H048 120.0 . . ?
C042 C049 H049 120.3 . . ?
C042 C049 C04K 119.4(4) . . ?
C04K C049 H049 120.3 . . ?
C02Z C04A H04A 119.5 . . ?
C03F C04A C02Z 120.9(4) . . ?
C03F C04A H04A 119.5 . . ?
C02U C04B H04B 119.9 . . ?
C03W C04B C02U 120.1(4) . . ?
C03W C04B H04B 119.9 . . ?
N036 C04C C056 179.6(6) . . ?
C01U C04D H04D 119.7 . . ?
C01U C04D C04M 120.6(4) . . ?
C04M C04D H04D 119.7 . . ?
C039 C04E H04C 109.5 . . ?
C039 C04E H04E 109.5 . . ?
C039 C04E H04F 109.5 . . ?
H04C C04E H04E 109.5 . . ?
H04C C04E H04F 109.5 . . ?
H04E C04E H04F 109.5 . . ?
C028 C04F H04G 119.7 . . ?
C028 C04F C04N 120.7(4) . . ?
C04N C04F H04G 119.7 . . ?
C03J C04G H04H 120.1 . . ?
C03J C04G C04H 119.7(4) . . ?
C04H C04G H04H 120.1 . . ?
C03I C04H C04G 120.0(4) . . ?
C03I C04H H04I 120.0 . . ?
C04G C04H H04I 120.0 . . ?
C03X C04I C047 120.1(5) . . ?
C03X C04I H04J 120.0 . . ?
C047 C04I H04J 120.0 . . ?
H2AA C04J H 109.5 . . ?
H2AA C04J HA 109.5 . . ?
H C04J HA 109.5 . . ?
C04R C04J H2AA 109.5 . . ?
C04R C04J H 109.5 . . ?
C04R C04J HA 109.5 . . ?
C03M C04K C049 120.6(4) . . ?
C03M C04K H04K 119.7 . . ?
C049 C04K H04K 119.7 . . ?
C03K C04L H04L 109.5 . . ?
C03K C04L H04M 109.5 . . ?
C03K C04L H04N 109.5 . . ?
H04L C04L H04M 109.5 . . ?
H04L C04L H04N 109.5 . . ?
H04M C04L H04N 109.5 . . ?
C03C C04M C04D 120.7(4) . . ?
C03C C04M H04O 119.6 . . ?
C04D C04M H04O 119.6 . . ?
C03S C04N C04F 120.2(4) . . ?
C03S C04N H04P 119.9 . . ?
C04F C04N H04P 119.9 . . ?
C027 C04O H04Q 119.9 . . ?
C052 C04O C027 120.3(4) . . ?
C052 C04O H04Q 119.9 . . ?
C045 C04P H04R 119.1 . . ?
C050 C04P C045 121.7(4) . . ?
C050 C04P H04R 119.1 . . ?
C031 C04Q H04S 120.2 . . ?
C031 C04Q C04T 119.6(5) . . ?
C04T C04Q H04S 120.2 . . ?
N054 C04R C04J 178.9(6) . . ?
C039 C04S H04T 109.5 . . ?
C039 C04S H04U 109.5 . . ?
C039 C04S H04V 109.5 . . ?
H04T C04S H04U 109.5 . . ?
H04T C04S H04V 109.5 . . ?
H04U C04S H04V 109.5 . . ?
C04Q C04T H04W 120.2 . . ?
C04U C04T C04Q 119.6(4) . . ?
C04U C04T H04W 120.2 . . ?
C03R C04U H04X 119.8 . . ?
C04T C04U C03R 120.4(4) . . ?
C04T C04U H04X 119.8 . . ?
C01P C04V H04Y 109.5 . . ?
C01P C04V HB 109.5 . . ?
C01P C04V HC 109.5 . . ?
H04Y C04V HB 109.5 . . ?
H04Y C04V HC 109.5 . . ?
HB C04V HC 109.5 . . ?
C01Y C04W H04Z 119.0 . . ?
C059 C04W C01Y 122.0(4) . . ?
C059 C04W H04Z 119.0 . . ?
C03U C04X H1AA 109.5 . . ?
C03U C04X HD 109.5 . . ?
C03U C04X HE 109.5 . . ?
H1AA C04X HD 109.5 . . ?
H1AA C04X HE 109.5 . . ?
HD C04X HE 109.5 . . ?
C02T C04Y H04 109.5 . . ?
C02T C04Y HF 109.5 . . ?
C02T C04Y HG 109.5 . . ?
H04 C04Y HF 109.5 . . ?
H04 C04Y HG 109.5 . . ?
HF C04Y HG 109.5 . . ?
C03Y C04Z H0AA 109.5 . . ?
C03Y C04Z HH 109.5 . . ?
C03Y C04Z HI 109.5 . . ?
H0AA C04Z HH 109.5 . . ?
H0AA C04Z HI 109.5 . . ?
HH C04Z HI 109.5 . . ?
C04P C050 H050 120.7 . . ?
C04P C050 C059 118.5(4) . . ?
C059 C050 H050 120.7 . . ?
C03A C051 H051 119.9 . . ?
C052 C051 C03A 120.1(4) . . ?
C052 C051 H051 119.9 . . ?
C04O C052 H052 119.8 . . ?
C051 C052 C04O 120.4(4) . . ?
C051 C052 H052 119.8 . . ?
N053 C055 C05B 176.8(9) . . ?
C04C C056 H05J 109.5 . . ?
C04C C056 H05K 109.5 . . ?
C04C C056 H05L 109.5 . . ?
H05J C056 H05K 109.5 . . ?
H05J C056 H05L 109.5 . . ?
H05K C056 H05L 109.5 . . ?
C02P C057 H05A 109.5 . . ?
C02P C057 H05B 109.5 . . ?
C02P C057 H05C 109.5 . . ?
H05A C057 H05B 109.5 . . ?
H05A C057 H05C 109.5 . . ?
H05B C057 H05C 109.5 . . ?
C02O C058 H05D 109.5 . . ?
C02O C058 H05E 109.5 . . ?
C02O C058 H05F 109.5 . . ?
H05D C058 H05E 109.5 . . ?
H05D C058 H05F 109.5 . . ?
H05E C058 H05F 109.5 . . ?
C04W C059 H059 119.8 . . ?
C050 C059 C04W 120.3(5) . . ?
C050 C059 H059 119.8 . . ?
C055 C05B H05M 109.5 . . ?
C055 C05B H05N 109.5 . . ?
C055 C05B H05O 109.5 . . ?
H05M C05B H05N 109.5 . . ?
H05M C05B H05O 109.5 . . ?
H05N C05B H05O 109.5 . . ?
C03K C05C H05G 109.5 . . ?
C03K C05C H05H 109.5 . . ?
C03K C05C H05I 109.5 . . ?
H05G C05C H05H 109.5 . . ?
H05G C05C H05I 109.5 . . ?
H05H C05C H05I 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.022 0.116 0.531 8.0 0.0 ?
2 -0.022 0.116 0.969 8.0 0.0 ?
3 0.000 0.500 0.812 2124.8 407.2 ?
4 0.022 0.884 0.031 8.0 0.0 ?
5 -0.022 0.884 0.469 8.0 0.0 ?
6 0.213 0.149 0.583 9.5 1.7 ?
7 0.213 0.851 0.083 9.5 1.7 ?
8 0.287 0.351 0.417 9.5 1.6 ?
9 0.287 0.649 0.917 9.5 1.6 ?
10 0.500 0.000 0.102 2124.8 407.2 ?
11 0.478 0.384 0.469 8.0 0.0 ?
12 0.478 0.616 0.969 8.0 0.0 ?
13 0.522 0.384 0.031 8.0 0.0 ?
14 0.522 0.616 0.531 8.0 0.0 ?
15 0.713 0.351 0.083 9.5 1.7 ?
16 0.713 0.649 0.583 9.5 1.7 ?
17 0.787 0.149 0.917 9.5 1.6 ?
18 0.787 0.851 0.417 9.5 1.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1946465'
loop_
_audit_author_name
_audit_author_address
'Atanu Dey'
;TIFR Hydearabad
India
;
_audit_update_record             
;
2019-08-10 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H78 Co N2 O10 P2, 2(CH4 O)'
_chemical_formula_sum            'C78 H86 Co N2 O12 P2'
_chemical_formula_weight         1364.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H37N2O12P2Co
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9940(3)
_cell_length_b                   12.6085(4)
_cell_length_c                   15.3334(5)
_cell_angle_alpha                92.846(2)
_cell_angle_beta                 104.317(3)
_cell_angle_gamma                104.170(3)
_cell_volume                     1802.65(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      28.9770
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             721
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 1 -6 0.2101
1 -10 -17 0.1321
14 -8 -6 0.4058
-13 0 -2 0.2098
12 -4 6 0.3847
-1 14 -14 0.1183
10 8 -7 0.3907
-4 13 -14 0.1320
-1 17 -8 0.1064
2 -17 8 0.1655
-9 -10 3 0.1655
-5 16 -9 0.1177
-2 18 -2 0.0828
-6 17 -3 0.1241
2 -18 1 0.1656
-2 17 3 0.0686
-5 -13 -5 0.1528
-1 15 10 0.0576
-6 14 13 0.0994
-11 8 15 0.1522
0 1 20 0.1055
1 -4 21 0.1046
0 4 -21 0.1217
-12 -4 11 0.1605
1 -11 17 0.1344
1 -17 6 0.1514
-1 -16 -2 0.1333
1 -15 -8 0.1349
3 -13 -14 0.1430
2 -8 -18 0.1350
0 0 -21 0.1152

_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.195
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11.8883 0.8269 -5.7082 -0.1104 -0.0198 0.9937
1.2388 -9.6078 -16.6305 -0.9255 -0.1673 0.3399
13.6675 -8.1340 -6.4327 -0.5799 -0.1050 -0.8079
-12.8012 -0.2254 -1.6252 0.0286 -0.1608 0.9866
12.2580 -3.7899 5.6067 0.0229 -0.1239 -0.9920
-0.9660 14.0236 -14.0045 -0.1617 0.9562 0.2338
10.0465 8.0672 -6.9648 -0.1318 0.6784 -0.6756
-3.9756 13.0065 -14.0154 -0.1666 0.8625 0.4668
-0.9680 17.0279 -8.0011 0.1564 0.9992 0.0823
1.9707 -17.0228 8.0046 -0.1638 -0.9850 -0.1569
-9.0425 -10.0650 2.9661 -0.0877 -0.6929 0.7021
-4.9791 16.0059 -9.0160 0.1195 0.9096 0.4105
-1.9757 18.0235 -2.0019 0.4273 0.9260 0.0238
-5.9868 17.0014 -3.0168 0.3904 0.8365 0.3521
1.9768 -18.0232 1.0015 -0.4666 -0.9077 -0.0032
-1.9827 17.0206 2.9997 0.5968 0.7834 -0.0700
-5.0277 -13.0485 -5.0240 -0.5142 -0.6423 0.5964
-0.9907 15.0206 10.0054 0.8103 0.5674 -0.2705
-6.0089 13.9926 12.9886 0.9384 0.3903 0.0498
-11.0335 7.9556 14.9697 0.8906 -0.0234 0.4371
-0.0203 0.9978 20.0083 0.8145 -0.3155 -0.4218
0.9736 -4.0066 21.0106 0.7100 -0.5746 -0.4707
0.0290 4.0117 -21.0070 -0.7175 0.5888 0.3961
-12.0501 -4.0708 10.9606 0.4133 -0.5762 0.7053
0.9673 -11.0187 17.0067 0.3616 -0.8582 -0.3234
0.9702 -17.0275 6.0003 -0.2351 -0.9625 -0.0410
-1.0249 -16.0342 -2.0096 -0.5078 -0.7934 0.2639
0.9885 -15.0210 -8.0046 -0.7316 -0.6040 0.2293
3.0035 -13.0059 -13.9992 -0.9281 -0.3636 0.1853
2.0128 -8.0009 -18.0027 -0.9417 -0.0496 0.2961
0.0229 0.0043 -21.0083 -0.8266 0.3848 0.4332

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18119
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  92.00   0.50    4.91    --    7.20  77.00   0.00   84
  2  ω     53.00  97.00   0.50    4.91    --    7.20  77.00-180.00   88
  3  ω    -54.00  51.00   0.50    4.91    --    7.20 -82.00 -30.00  210
  4  ω    -28.00  14.00   0.50    4.91    --    7.20 -82.00 -60.00   84
  5  ω     51.00  78.00   0.50    4.91    --    7.20  77.00 -60.00   54
  6  ω     50.00  75.00   0.50    4.91    --    7.20  77.00 150.00   50
  7  ω    -52.00  20.00   0.50    4.91    --   -7.60 -82.00  30.00  144
  8  ω    -55.00 -10.00   0.50    4.91    --   -7.60 -82.00-180.00   90
  9  ω    -61.00  34.00   0.50    4.91    --   -7.60 -82.00  90.00  190
 10  ω    -97.00 -26.00   0.50    4.91    --   -7.60 -38.00-150.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077083000
_diffrn_orient_matrix_UB_12      0.0272306000
_diffrn_orient_matrix_UB_13      0.0393428000
_diffrn_orient_matrix_UB_21      0.0139891000
_diffrn_orient_matrix_UB_22      0.0508798000
_diffrn_orient_matrix_UB_23      -0.0182918000
_diffrn_orient_matrix_UB_31      -0.0742796000
_diffrn_orient_matrix_UB_32      -0.0091189000
_diffrn_orient_matrix_UB_33      -0.0207019000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4914
_reflns_number_total             6090
_reflns_odcompleteness_completeness 95.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H008 of C01C, All O(H) groups
 At 1.2 times of:
  H01M of C01C, H019 of C019, H017 of C017, H016 of C016, H015 of C015, H012
  of C012, H011 of C011, H010 of C010, H00Z of C00Z, H00X of C00X, H00W of C00W,
   H00V of C00V, H00T of C00T, H00S of C00S, H00R of C00R, H00Q of C00Q, H00P
  of C00P, H00O of C00O, H00N of C00N, H00M of C00M, H00K of C00K, H00I of C00I,
   H00H of C00H, H00G of C00G, H00E of C00E
2. Restrained distances
 O008-H008
 0.85 with sigma of 0.01
 C013-H008
 1.897088 with sigma of 0.02
 Co01-H008
 2.679053 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00K(H00K), C00S(H00S)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C015(H015),
 C016(H016), C017(H017), C019(H019), C01C(H01M)
3.c Idealised Me refined as rotating group:
 C00Y(H00A,H00B,H00C), C013(H01A,H01B,H01C), C014(H01D,H01E,H01F), C01A(H01G,
 H01H,H01I), C01B(H01J,H01K,H01L)
3.d Idealised tetrahedral OH refined as rotating group:
 O006(H006), O007(H007)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.000000 0.500000 0.500000 0.0210(2) Uani 1 2 d DS T P . .
P002 P 0.36175(7) 0.55007(6) 0.56807(5) 0.0194(2) Uani 1 1 d . . . . .
O003 O 0.46313(19) 0.60387(15) 0.66734(13) 0.0206(5) Uani 1 1 d . . . . .
O004 O 0.4295(2) 0.61275(16) 0.50203(14) 0.0262(5) Uani 1 1 d . . . . .
O005 O 0.2135(2) 0.55257(16) 0.56611(15) 0.0274(5) Uani 1 1 d . . . . .
O006 O 0.3726(2) 0.42929(15) 0.56099(15) 0.0246(5) Uani 1 1 d . . . . .
H006 H 0.435315 0.425006 0.536172 0.037 Uiso 1 1 calc GR . . . .
O007 O 0.2724(2) 0.74268(18) 0.42095(19) 0.0391(6) Uani 1 1 d . . . . .
H007 H 0.326823 0.704393 0.438955 0.059 Uiso 1 1 calc GR . . . .
O008 O 0.0153(2) 0.65097(17) 0.44435(17) 0.0340(6) Uani 1 1 d D . . . .
N009 N -0.0547(3) 0.5623(2) 0.61211(18) 0.0314(7) Uani 1 1 d . . . . .
C00A C 0.3013(3) 0.3641(2) 0.8293(2) 0.0220(7) Uani 1 1 d . . . . .
C00B C 0.5519(3) 0.4494(2) 0.8142(2) 0.0220(6) Uani 1 1 d . . . . .
C00C C 0.4126(3) 0.6372(2) 0.7382(2) 0.0213(6) Uani 1 1 d . . . . .
C00D C 0.3759(3) 0.5637(2) 0.7978(2) 0.0221(7) Uani 1 1 d . . . . .
C00E C 0.3566(3) 0.3183(2) 0.9057(2) 0.0274(7) Uani 1 1 d . . . . .
H00E H 0.454594 0.339870 0.933228 0.033 Uiso 1 1 calc R . . . .
C00F C 0.4100(3) 0.7477(2) 0.7501(2) 0.0223(6) Uani 1 1 d . . . . .
C00G C 0.3936(3) 0.4471(2) 0.7853(2) 0.0216(6) Uani 1 1 d . . . . .
H00G H 0.360425 0.423038 0.719984 0.026 Uiso 1 1 calc R . . . .
C00H C 0.3330(3) 0.6009(2) 0.8705(2) 0.0260(7) Uani 1 1 d . . . . .
H00H H 0.308142 0.552143 0.911002 0.031 Uiso 1 1 calc R . . . .
C00I C 0.4580(4) 1.0166(2) 0.7493(2) 0.0291(7) Uani 1 1 d . . . . .
H00I H 0.540004 1.019053 0.795041 0.035 Uiso 1 1 calc R . . . .
C00J C 0.4004(3) 0.9263(2) 0.6831(2) 0.0231(7) Uani 1 1 d . . . . .
C00K C 0.4623(3) 0.8267(2) 0.6861(2) 0.0234(7) Uani 1 1 d . . . . .
H00K H 0.426702 0.786313 0.625053 0.028 Uiso 1 1 calc R . . . .
C00L C 0.3264(3) 0.7094(2) 0.8842(2) 0.0290(7) Uani 1 1 d . . . . .
C00M C 0.6061(3) 0.3841(2) 0.7635(2) 0.0297(7) Uani 1 1 d . . . . .
H00M H 0.545910 0.340153 0.711244 0.036 Uiso 1 1 calc R . . . .
C00N C 0.2670(4) 0.2400(3) 0.9421(2) 0.0347(8) Uani 1 1 d . . . . .
H00N H 0.305492 0.211074 0.994234 0.042 Uiso 1 1 calc R . . . .
C00O C 0.6455(3) 0.5151(3) 0.8917(2) 0.0292(7) Uani 1 1 d . . . . .
H00O H 0.611906 0.560262 0.926046 0.035 Uiso 1 1 calc R . . . .
C00P C 0.7871(3) 0.5137(3) 0.9179(2) 0.0352(8) Uani 1 1 d . . . . .
H00P H 0.847896 0.557618 0.969979 0.042 Uiso 1 1 calc R . . . .
C00Q C 0.1535(3) 0.3299(2) 0.7889(2) 0.0313(7) Uani 1 1 d . . . . .
H00Q H 0.114314 0.359999 0.737681 0.038 Uiso 1 1 calc R . . . .
C00R C 0.3653(3) 0.7806(2) 0.8238(2) 0.0292(7) Uani 1 1 d . . . . .
H00R H 0.361478 0.853222 0.832606 0.035 Uiso 1 1 calc R . . . .
C00S C 0.2730(4) 0.7464(3) 0.9619(2) 0.0349(8) Uani 1 1 d . . . . .
H00S H 0.285932 0.695394 1.007551 0.042 Uiso 1 1 calc R . . . .
C00T C 0.8402(4) 0.4479(3) 0.8678(3) 0.0387(8) Uani 1 1 d . . . . .
H00T H 0.935717 0.446821 0.886005 0.046 Uiso 1 1 calc R . . . .
C00U C 0.6250(3) 0.8616(2) 0.7073(2) 0.0278(7) Uani 1 1 d . . . . .
C00V C 0.2819(3) 0.9268(3) 0.6150(2) 0.0326(8) Uani 1 1 d . . . . .
H00V H 0.242339 0.867522 0.569786 0.039 Uiso 1 1 calc R . . . .
C00W C 0.3947(4) 1.1031(3) 0.7481(2) 0.0336(8) Uani 1 1 d . . . . .
H00W H 0.432605 1.161856 0.793860 0.040 Uiso 1 1 calc R . . . .
C00X C 0.7488(4) 0.3840(3) 0.7902(3) 0.0380(8) Uani 1 1 d . . . . .
H00X H 0.783560 0.340246 0.755469 0.046 Uiso 1 1 calc R . . . .
C00Y C 0.3505(4) 0.8430(3) 0.4005(3) 0.0393(8) Uani 1 1 d . . . . .
H00A H 0.286771 0.874775 0.358913 0.059 Uiso 1 1 calc GR . . . .
H00B H 0.422675 0.829739 0.373349 0.059 Uiso 1 1 calc GR . . . .
H00C H 0.395170 0.892752 0.455127 0.059 Uiso 1 1 calc GR . . . .
C00Z C 0.1225(4) 0.2056(3) 0.9013(3) 0.0379(9) Uani 1 1 d . . . . .
H00Z H 0.063534 0.152143 0.924724 0.045 Uiso 1 1 calc R . . . .
C010 C 0.0645(4) 0.2511(3) 0.8248(3) 0.0410(9) Uani 1 1 d . . . . .
H010 H -0.033515 0.228970 0.797532 0.049 Uiso 1 1 calc R . . . .
C011 C 0.7125(4) 0.8781(3) 0.7958(3) 0.0397(9) Uani 1 1 d . . . . .
H011 H 0.671132 0.862144 0.843304 0.048 Uiso 1 1 calc R . . . .
C012 C 0.2197(4) 1.0146(3) 0.6126(3) 0.0451(9) Uani 1 1 d . . . . .
H012 H 0.139935 1.014142 0.565816 0.054 Uiso 1 1 calc R . . . .
C013 C -0.0460(4) 0.7370(3) 0.4657(3) 0.0477(10) Uani 1 1 d D . . . .
H01A H -0.019302 0.797616 0.432425 0.072 Uiso 1 1 calc GR . . . .
H01B H -0.011378 0.761389 0.529503 0.072 Uiso 1 1 calc GR . . . .
H01C H -0.148472 0.709804 0.449527 0.072 Uiso 1 1 calc GR . . . .
C014 C 0.3530(4) 0.8605(3) 1.0076(3) 0.0513(11) Uani 1 1 d . . . . .
H01D H 0.453807 0.866045 1.025878 0.077 Uiso 1 1 calc GR . . . .
H01E H 0.321106 0.875062 1.060037 0.077 Uiso 1 1 calc GR . . . .
H01F H 0.335316 0.913301 0.966238 0.077 Uiso 1 1 calc GR . . . .
C015 C 0.2775(4) 1.1023(3) 0.6802(3) 0.0421(9) Uani 1 1 d . . . . .
H015 H 0.236104 1.160929 0.679206 0.050 Uiso 1 1 calc R . . . .
C016 C 0.6914(4) 0.8829(3) 0.6379(3) 0.0393(8) Uani 1 1 d . . . . .
H016 H 0.635937 0.871059 0.578057 0.047 Uiso 1 1 calc R . . . .
C017 C 0.8395(4) 0.9217(3) 0.6567(3) 0.0529(11) Uani 1 1 d . . . . .
H017 H 0.882005 0.934767 0.609395 0.063 Uiso 1 1 calc R . . . .
C018 C -0.1157(4) 0.5962(3) 0.6550(3) 0.0550(11) Uani 1 1 d . . . . .
C019 C 0.8597(4) 0.9179(4) 0.8143(3) 0.0554(11) Uani 1 1 d . . . . .
H019 H 0.915863 0.929241 0.873889 0.066 Uiso 1 1 calc R . . . .
C01A C 0.1155(4) 0.7368(4) 0.9298(3) 0.0672(15) Uani 1 1 d . . . . .
H01G H 0.099462 0.788808 0.887367 0.101 Uiso 1 1 calc GR . . . .
H01H H 0.080241 0.751840 0.980635 0.101 Uiso 1 1 calc GR . . . .
H01I H 0.065967 0.663529 0.900846 0.101 Uiso 1 1 calc GR . . . .
C01B C -0.2051(6) 0.6394(4) 0.7017(4) 0.0812(19) Uani 1 1 d . . . . .
H01J H -0.302179 0.619412 0.664649 0.122 Uiso 1 1 calc GR . . . .
H01K H -0.170519 0.718233 0.713091 0.122 Uiso 1 1 calc GR . . . .
H01L H -0.201404 0.609179 0.758240 0.122 Uiso 1 1 calc GR . . . .
C01C C 0.9240(4) 0.9408(3) 0.7447(4) 0.0581(12) Uani 1 1 d . . . . .
H01M H 1.022726 0.968790 0.757210 0.070 Uiso 1 1 calc R . . . .
H008 H 0.097(2) 0.6857(17) 0.438(3) 0.087 Uiso 1 1 d DR . . . .


_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
Co01 O005 2.047(2) 2_566 ?
Co01 O005 2.047(2) . ?
Co01 O008 2.111(2) 2_566 ?
Co01 O008 2.111(2) . ?
Co01 N009 2.100(2) 2_566 ?
Co01 N009 2.100(2) . ?
P002 O003 1.613(2) . ?
P002 O004 1.505(2) . ?
P002 O005 1.483(2) . ?
P002 O006 1.554(2) . ?
O003 C00C 1.393(3) . ?
O006 H006 0.8200 . ?
O007 H007 0.8200 . ?
O007 C00Y 1.409(4) . ?
O008 C013 1.431(4) . ?
O008 H008 0.862(10) . ?
N009 C018 1.134(5) . ?
C00A C00E 1.384(4) . ?
C00A C00G 1.518(4) . ?
C00A C00Q 1.400(4) . ?
C00B C00G 1.526(4) . ?
C00B C00M 1.394(4) . ?
C00B C00O 1.395(4) . ?
C00C C00D 1.382(4) . ?
C00C C00F 1.404(4) . ?
C00D C00G 1.532(4) . ?
C00D C00H 1.388(4) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.400(4) . ?
C00F C00K 1.524(4) . ?
C00F C00R 1.395(4) . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9300 . ?
C00H C00L 1.394(4) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.391(4) . ?
C00I C00W 1.387(4) . ?
C00J C00K 1.528(4) . ?
C00J C00V 1.373(5) . ?
C00K H00K 0.9800 . ?
C00K C00U 1.522(4) . ?
C00L C00R 1.380(4) . ?
C00L C00S 1.517(4) . ?
C00M H00M 0.9300 . ?
C00M C00X 1.383(5) . ?
C00N H00N 0.9300 . ?
C00N C00Z 1.373(5) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.377(5) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.383(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.394(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9800 . ?
C00S C014 1.504(5) . ?
C00S C01A 1.501(6) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.381(5) . ?
C00U C011 1.395(5) . ?
C00U C016 1.392(5) . ?
C00V H00V 0.9300 . ?
C00V C012 1.393(5) . ?
C00W H00W 0.9300 . ?
C00W C015 1.359(5) . ?
C00X H00X 0.9300 . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.391(6) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C019 1.384(5) . ?
C012 H012 0.9300 . ?
C012 C015 1.381(5) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.391(5) . ?
C017 H017 0.9300 . ?
C017 C01C 1.377(7) . ?
C018 C01B 1.457(6) . ?
C019 H019 0.9300 . ?
C019 C01C 1.382(6) . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01B H01J 0.9600 . ?
C01B H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01C H01M 0.9300 . ?

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
O005 Co01 O005 180.0 2_566 . ?
O005 Co01 O008 89.37(8) 2_566 2_566 ?
O005 Co01 O008 90.63(8) . 2_566 ?
O005 Co01 O008 90.63(8) 2_566 . ?
O005 Co01 O008 89.37(8) . . ?
O005 Co01 N009 91.21(9) 2_566 2_566 ?
O005 Co01 N009 88.79(9) 2_566 . ?
O005 Co01 N009 91.21(9) . . ?
O005 Co01 N009 88.79(9) . 2_566 ?
O008 Co01 O008 180.0 . 2_566 ?
N009 Co01 O008 88.20(10) . 2_566 ?
N009 Co01 O008 88.20(10) 2_566 . ?
N009 Co01 O008 91.80(10) 2_566 2_566 ?
N009 Co01 O008 91.80(10) . . ?
N009 Co01 N009 180.00(14) 2_566 . ?
O004 P002 O003 105.64(11) . . ?
O004 P002 O006 110.41(11) . . ?
O005 P002 O003 107.61(11) . . ?
O005 P002 O004 117.49(12) . . ?
O005 P002 O006 110.33(11) . . ?
O006 P002 O003 104.41(12) . . ?
C00C O003 P002 123.98(17) . . ?
P002 O005 Co01 147.52(13) . . ?
P002 O006 H006 109.5 . . ?
C00Y O007 H007 109.5 . . ?
Co01 O008 H008 117.8(16) . . ?
C013 O008 Co01 126.8(2) . . ?
C013 O008 H008 103.9(15) . . ?
C018 N009 Co01 161.6(3) . . ?
C00E C00A C00G 123.2(3) . . ?
C00E C00A C00Q 118.4(3) . . ?
C00Q C00A C00G 118.3(3) . . ?
C00M C00B C00G 120.1(3) . . ?
C00M C00B C00O 118.2(3) . . ?
C00O C00B C00G 121.6(2) . . ?
O003 C00C C00F 118.1(3) . . ?
C00D C00C O003 119.8(2) . . ?
C00D C00C C00F 122.0(3) . . ?
C00C C00D C00G 119.1(2) . . ?
C00C C00D C00H 118.5(2) . . ?
C00H C00D C00G 122.3(3) . . ?
C00A C00E H00E 119.6 . . ?
C00A C00E C00N 120.9(3) . . ?
C00N C00E H00E 119.6 . . ?
C00C C00F C00K 119.5(2) . . ?
C00R C00F C00C 117.3(3) . . ?
C00R C00F C00K 123.2(2) . . ?
C00A C00G C00B 113.4(2) . . ?
C00A C00G C00D 113.4(2) . . ?
C00A C00G H00G 106.4 . . ?
C00B C00G C00D 110.2(2) . . ?
C00B C00G H00G 106.4 . . ?
C00D C00G H00G 106.4 . . ?
C00D C00H H00H 119.2 . . ?
C00D C00H C00L 121.6(3) . . ?
C00L C00H H00H 119.2 . . ?
C00J C00I H00I 119.6 . . ?
C00W C00I H00I 119.6 . . ?
C00W C00I C00J 120.8(3) . . ?
C00I C00J C00K 122.0(3) . . ?
C00V C00J C00I 118.1(3) . . ?
C00V C00J C00K 119.9(3) . . ?
C00F C00K C00J 112.3(2) . . ?
C00F C00K H00K 106.9 . . ?
C00J C00K H00K 106.9 . . ?
C00U C00K C00F 112.1(3) . . ?
C00U C00K C00J 111.5(2) . . ?
C00U C00K H00K 106.9 . . ?
C00H C00L C00S 120.5(3) . . ?
C00R C00L C00H 118.2(3) . . ?
C00R C00L C00S 121.3(3) . . ?
C00B C00M H00M 119.7 . . ?
C00X C00M C00B 120.5(3) . . ?
C00X C00M H00M 119.7 . . ?
C00E C00N H00N 119.8 . . ?
C00Z C00N C00E 120.3(3) . . ?
C00Z C00N H00N 119.8 . . ?
C00B C00O H00O 119.7 . . ?
C00P C00O C00B 120.6(3) . . ?
C00P C00O H00O 119.7 . . ?
C00O C00P H00P 119.5 . . ?
C00O C00P C00T 120.9(3) . . ?
C00T C00P H00P 119.5 . . ?
C00A C00Q H00Q 119.7 . . ?
C010 C00Q C00A 120.6(3) . . ?
C010 C00Q H00Q 119.7 . . ?
C00F C00R H00R 118.8 . . ?
C00L C00R C00F 122.4(3) . . ?
C00L C00R H00R 118.8 . . ?
C00L C00S H00S 107.3 . . ?
C014 C00S C00L 114.1(3) . . ?
C014 C00S H00S 107.3 . . ?
C01A C00S C00L 110.0(3) . . ?
C01A C00S H00S 107.3 . . ?
C01A C00S C014 110.5(3) . . ?
C00P C00T H00T 120.6 . . ?
C00X C00T C00P 118.8(3) . . ?
C00X C00T H00T 120.6 . . ?
C011 C00U C00K 122.1(3) . . ?
C016 C00U C00K 120.2(3) . . ?
C016 C00U C011 117.6(3) . . ?
C00J C00V H00V 119.4 . . ?
C00J C00V C012 121.2(3) . . ?
C012 C00V H00V 119.4 . . ?
C00I C00W H00W 119.9 . . ?
C015 C00W C00I 120.3(3) . . ?
C015 C00W H00W 119.9 . . ?
C00M C00X H00X 119.6 . . ?
C00T C00X C00M 120.9(3) . . ?
C00T C00X H00X 119.6 . . ?
O007 C00Y H00A 109.5 . . ?
O007 C00Y H00B 109.5 . . ?
O007 C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00N C00Z H00Z 120.1 . . ?
C00N C00Z C010 119.7(3) . . ?
C010 C00Z H00Z 120.1 . . ?
C00Q C010 H010 120.0 . . ?
C00Z C010 C00Q 120.0(3) . . ?
C00Z C010 H010 120.0 . . ?
C00U C011 H011 119.4 . . ?
C019 C011 C00U 121.3(4) . . ?
C019 C011 H011 119.4 . . ?
C00V C012 H012 120.2 . . ?
C015 C012 C00V 119.5(4) . . ?
C015 C012 H012 120.2 . . ?
O008 C013 H01A 109.5 . . ?
O008 C013 H01B 109.5 . . ?
O008 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00S C014 H01D 109.5 . . ?
C00S C014 H01E 109.5 . . ?
C00S C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00W C015 C012 120.1(3) . . ?
C00W C015 H015 120.0 . . ?
C012 C015 H015 120.0 . . ?
C00U C016 H016 119.6 . . ?
C017 C016 C00U 120.9(4) . . ?
C017 C016 H016 119.6 . . ?
C016 C017 H017 119.6 . . ?
C01C C017 C016 120.7(4) . . ?
C01C C017 H017 119.6 . . ?
N009 C018 C01B 174.3(5) . . ?
C011 C019 H019 119.8 . . ?
C01C C019 C011 120.5(4) . . ?
C01C C019 H019 119.8 . . ?
C00S C01A H01G 109.5 . . ?
C00S C01A H01H 109.5 . . ?
C00S C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C018 C01B H01J 109.5 . . ?
C018 C01B H01K 109.5 . . ?
C018 C01B H01L 109.5 . . ?
H01J C01B H01K 109.5 . . ?
H01J C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C017 C01C C019 119.0(4) . . ?
C017 C01C H01M 120.5 . . ?
C019 C01C H01M 120.5 . . ?

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
O006 H006 O004_$1 0.82 1.75 2.555(3) 165.7 2_666
O007 H007 O004 0.82 1.88 2.682(3) 166.5 .
O008 H008 O007 0.862(10) 1.810(10) 2.667(3) 173(2) .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 8.183
_oxdiff_exptl_absorpt_empirical_full_min 0.313
