# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_kt204_4m
_database_code_depnum_ccdc_archive 'CCDC 2392019'
loop_
_audit_author_name
_audit_author_address
'Karolina Trabitsch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(PHDI)Co(CN)(η3-P4LC)]'
_chemical_formula_moiety         'C50 H62 Co N5 P4'
_chemical_formula_sum            'C50 H62 Co N5 P4'
_chemical_formula_weight         915.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H62CoN5P4
_chemical_oxdiff_usercomment     'from n_hex, reaction in C6D6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   21.6656(2)
_cell_length_b                   21.6656(2)
_cell_length_c                   19.8986(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9340.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25199
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      71.5400
_cell_measurement_theta_min      2.8530
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    4.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 11 0.0153
13 -1 -4 0.0511
2 7 -11 0.0286
-5 -6 11 0.0219
-1 11 8 0.0456
12 0 7 0.0506
-13 2 -4 0.1302
2 -3 -12 0.0380
4 13 3 0.0304
0 -12 -6 0.0323
4 11 -7 0.0289

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.046
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
-0.1719 -7.5183 10.9128 -0.5238 0.7623 0.3801
13.4161 -0.7698 -3.8063 0.3342 -0.4785 0.8120
1.6985 7.1854 -10.9918 0.5449 -0.7921 -0.2750
-5.2658 -6.0233 10.6223 -0.5677 0.8232 0.0094
-0.9743 11.0130 7.9859 0.6714 0.7085 -0.2174
12.1240 -0.3280 6.5251 0.3004 0.3224 0.8977
-13.1361 2.3063 -4.0828 -0.2058 -0.1076 -0.9727
2.1969 -3.4000 -12.3631 -0.1289 -0.9915 0.0158
3.9954 13.0773 3.0510 0.9576 0.2852 -0.0408
-0.0457 -12.4857 -5.9552 -0.8012 -0.5537 0.2269
3.8483 10.9319 -7.3276 0.8401 -0.5138 -0.1738

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.481
_diffrn_reflns_theta_min         2.884
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  77.00   0.50    9.00    --   63.53-109.00-135.00  110
  2  ω    -49.00 -23.00   0.50    9.00    --  -63.82 109.00 -40.00   52
  3  ω    -84.00 -58.00   0.50    9.00    --  -72.64 109.00 -40.00   52
  4  ω     32.00  60.00   0.50    9.00    --   72.89-109.00-135.00   56
  5  ω     36.00  77.00   0.50    9.00    --   72.89 -94.00 -48.00   82
  6  ω     58.00  95.00   0.50    9.00    --   76.06-109.00-135.00   74
  7  ω    -93.00 -52.00   0.50    9.00    --  -76.77 109.00 -40.00   82
  8  ω     26.00  72.00   0.50    9.00    --   63.53 -95.00 -90.00   92
  9  ω     32.00 109.00   0.50    9.00    --   63.53  15.00  30.00  154
 10  ω     27.00 100.00   0.50    9.00    --   63.53   0.00 150.00  146
 11  ω     37.00  81.00   0.50    9.00    --   72.89 -95.00  30.00   88
 12  ω     46.00 109.00   0.50    9.00    --   72.89  15.00  90.00  126
 13  ω   -120.00 -74.00   0.50    9.00    --  -76.77-125.00 -30.00   92
 14  ω   -120.00 -74.00   0.50    9.00    --  -76.77-125.00 -90.00   92
 15  ω   -120.00 -73.00   0.50    9.00    --  -76.77-125.00 120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279266000
_diffrn_orient_matrix_UB_12      0.0652951000
_diffrn_orient_matrix_UB_13      -0.0025712000
_diffrn_orient_matrix_UB_21      -0.0137809000
_diffrn_orient_matrix_UB_22      0.0084152000
_diffrn_orient_matrix_UB_23      0.0754384000
_diffrn_orient_matrix_UB_31      0.0639367000
_diffrn_orient_matrix_UB_32      -0.0267207000
_diffrn_orient_matrix_UB_33      0.0174316000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                7468
_reflns_number_total             9070
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.305(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         9070
_refine_ls_number_restraints     544
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+5.6774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.695(6)
 0.305(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P2-P1 \\sim P2A-P1A
 with sigma of 0.02
 P2-P4 \\sim P2A-P4A
 with sigma of 0.04
 P2-P3 \\sim P2A-P3A
 with sigma of 0.02
 Co1-P2 \\sim Co1-P2A
 with sigma of 0.04
 P3-P1 \\sim P3A-P1A
 with sigma of 0.04
 P2-C40 \\sim P2A-C40
 with sigma of 0.04
 P3-P4 \\sim P3A-P4A
 with sigma of 0.02
 P4-C40 \\sim P4A-C40
 with sigma of 0.04
 Co1-P1 \\sim Co1-P1A
 with sigma of 0.04
 Co1-P4 \\sim Co1-P4A
 with sigma of 0.04
 P1-P4 \\sim P1A-P4A
 with sigma of 0.02
 P3-C40 \\sim P3A-C40
 with sigma of 0.02
 Co1-P3 \\sim Co1-P3A
 with sigma of 0.04
 P3-C40 \\sim P3-C40A
 with sigma of 0.02
 N4-C48 \\sim N4A-C48
 with sigma of 0.02
 N4-C40 \\sim N4A-C40A
 with sigma of 0.02
 N4-C42 \\sim N4A-C42A
 with sigma of 0.02
 N5-C40 \\sim N5A-C40A
 with sigma of 0.02
 N5-C41 \\sim N5A-C41A
 with sigma of 0.02
 N5-C43 \\sim N5A-C43A
 with sigma of 0.02
 C40-P3A \\sim C40A-P3A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C42-C47 \\sim C42A-C47A
 with sigma of 0.02
 C41-C46 \\sim C41A-C46A
 with sigma of 0.02
 C43-C45 \\sim C43A-C45A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 P3-N4 \\sim P3-N4A
 with sigma of 0.04
 P3-N5 \\sim P3-N5A
 with sigma of 0.04
 N4-N5 \\sim N4A-N5A
 with sigma of 0.04
 N4-C41 \\sim N4A-C41A
 with sigma of 0.04
 N4-C47 \\sim N4A-C47A
 with sigma of 0.04
 N4-P3A \\sim N4A-P3A
 with sigma of 0.04
 N5-C42 \\sim N5A-C42A
 with sigma of 0.04
 N5-C46 \\sim N5A-C46A
 with sigma of 0.04
 N5-C45 \\sim N5A-C45A
 with sigma of 0.04
 N5-C44 \\sim N5A-C44A
 with sigma of 0.04
 N5-P3A \\sim N5A-P3A
 with sigma of 0.04
 C48-C40 \\sim C48-C40A
 with sigma of 0.04
 C48-C42 \\sim C48-C42A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 C40-C43 \\sim C40A-C43A
 with sigma of 0.04
 C42-C46 \\sim C42A-C46A
 with sigma of 0.04
 C41-C47 \\sim C41A-C47A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C45-C44 \\sim C45A-C44A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C25A \\sim
C27A \\sim C26A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.04 within 2A
N5 \\sim C41 \\sim C43 \\sim C46 \\sim C45 \\sim C44 \\sim N5A \\sim C41A \\sim
C43A \\sim C46A \\sim C45A \\sim C44A \\sim N4 \\sim C40 \\sim C42 \\sim N4A
\\sim C42A \\sim C40A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C16, C17, C18, C19, C20, C21, C25, C22, C24, C27, C26, C23, C24A, C22A, C17A,
 C18A, C19A, C20A, C21A, C25A, C27A, C26A, C16A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C42, C41, C47, C43, C46, C45, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C22A)=Sof(H22A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(C25A)=Sof(H25A)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(C25)=Sof(H25)=Sof(C22)=Sof(H22)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(C16A)=1-FVAR(2)
 Sof(C16)=FVAR(2)
 Sof(P1A)=Sof(P2A)=Sof(P4A)=Sof(P3A)=1-FVAR(3)
 Sof(P2)=Sof(P3)=Sof(P1)=Sof(P4)=FVAR(3)
 Sof(H48A)=Sof(N4A)=Sof(N5A)=Sof(C42A)=Sof(C41A)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C43A)=Sof(H43A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=
 Sof(H44F)=Sof(C40A)=1-FVAR(4)
 Sof(N4)=Sof(N5)=Sof(H48)=Sof(C40)=Sof(C42)=Sof(C41)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=Sof(C43)=Sof(H43)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C48(H48), C48(H48A), C37(H37), C34(H34), C25(H25), C22(H22), C43(H43),
 C22A(H22A), C25A(H25A), C43A(H43A)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C14(H14), C6(H6), C5(H5), C18(H18), C19(H19), C20(H20),
 C12(H12), C11(H11), C13(H13), C30(H30), C32(H32), C31(H31), C18A(H18A),
 C19A(H19A), C20A(H20A)
7.c Fitted hexagon refined as free rotating group:
 C16(C17,C18,C19,C20,C21)
7.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C39(H39A,H39B,H39C), C35(H35A,H35B,H35C), C49(H49A,H49B,
 H49C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C47(H47A,H47B,H47C), C46(H46A,
 H46B,H46C), C24(H24A,H24B,H24C), C45(H45A,H45B,H45C), C27(H27A,H27B,H27C),
 C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C23(H23A,H23B,H23C), C24A(H24D,H24E,
 H24F), C23A(H23D,H23E,H23F), C27A(H27D,H27E,H27F), C26A(H26D,H26E,H26F),
 C47A(H47D,H47E,H47F), C46A(H46D,H46E,H46F), C45A(H45D,H45E,H45F), C44A(H44D,
 H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76128(4) 0.28435(4) 0.44721(4) 0.0552(2) Uani 1 1 d D . . . .
P2 P 0.7085(7) 0.2231(6) 0.3739(7) 0.0423(19) Uani 0.41(3) 1 d D . P A 1
P3 P 0.7763(7) 0.1508(6) 0.3472(6) 0.044(2) Uani 0.41(3) 1 d D . P A 1
P1 P 0.7784(7) 0.2861(6) 0.3353(5) 0.051(2) Uani 0.41(3) 1 d D . P A 1
P4 P 0.8402(6) 0.2226(6) 0.3877(6) 0.046(2) Uani 0.41(3) 1 d D . P A 1
N1 N 0.7011(2) 0.3409(2) 0.48293(19) 0.0516(10) Uani 1 1 d . . . . .
N4 N 0.7122(6) 0.0631(10) 0.4279(13) 0.045(3) Uani 0.485(15) 1 d D U P A 1
N2 N 0.8150(2) 0.3458(2) 0.4856(2) 0.0516(10) Uani 1 1 d . . . . .
N3 N 0.7610(2) 0.1698(2) 0.5381(2) 0.0597(11) Uani 1 1 d . . . . .
C9 C 0.7835(2) 0.5038(2) 0.5558(2) 0.0485(11) Uani 1 1 d . . . . .
C15 C 0.6853(2) 0.4474(3) 0.5324(3) 0.0524(13) Uani 1 1 d . . . . .
C4 C 0.8199(3) 0.4525(3) 0.5370(2) 0.0512(13) Uani 1 1 d . . . . .
C28 C 0.8804(3) 0.3330(3) 0.4890(3) 0.0592(14) Uani 1 1 d . . . . .
C1 C 0.7216(2) 0.3941(2) 0.5083(2) 0.0493(12) Uani 1 1 d . . . . .
C3 C 0.7611(2) 0.2138(2) 0.5048(2) 0.0506(12) Uani 1 1 d . . . . .
N5 N 0.8112(5) 0.0594(7) 0.4420(7) 0.050(3) Uani 0.485(15) 1 d D U P A 1
C8 C 0.8128(3) 0.5564(3) 0.5828(3) 0.0568(14) Uani 1 1 d . . . . .
H8 H 0.788271 0.590576 0.596366 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8754(3) 0.5595(3) 0.5899(3) 0.0592(14) Uani 1 1 d . . . . .
H7 H 0.894247 0.595640 0.607569 0.071 Uiso 1 1 calc R U . . .
C48 C 0.6516(3) 0.0865(2) 0.4063(3) 0.0548(13) Uani 1 1 d D . . . .
H48 H 0.658894 0.119158 0.371746 0.066 Uiso 0.485(15) 1 calc R U P A 1
H48A H 0.654226 0.119451 0.371291 0.066 Uiso 0.515(15) 1 calc R U P A 2
C29 C 0.9190(3) 0.3481(3) 0.4345(3) 0.0645(16) Uani 1 1 d . . . . .
C37 C 0.8629(3) 0.2877(3) 0.6072(3) 0.0643(15) Uani 1 1 d . . . . .
H37 H 0.818892 0.288389 0.592200 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6205(3) 0.4472(3) 0.5370(3) 0.0602(14) Uani 1 1 d . . . . .
H14 H 0.598784 0.410198 0.526974 0.072 Uiso 1 1 calc R U . . .
C40 C 0.7656(7) 0.0899(9) 0.4098(11) 0.049(3) Uani 0.485(15) 1 d D U P A 1
C2 C 0.7885(3) 0.3973(2) 0.5096(2) 0.0499(12) Uani 1 1 d . . . . .
C10 C 0.7165(2) 0.5020(2) 0.5514(3) 0.0508(12) Uani 1 1 d . . . . .
C42 C 0.7232(7) 0.0164(8) 0.4750(10) 0.048(3) Uani 0.485(15) 1 d D U P A 1
C6 C 0.9114(3) 0.5092(3) 0.5710(3) 0.0664(16) Uani 1 1 d . . . . .
H6 H 0.955065 0.510986 0.575529 0.080 Uiso 1 1 calc R U . . .
C5 C 0.8840(3) 0.4568(3) 0.5459(3) 0.0639(15) Uani 1 1 d . . . . .
H5 H 0.909144 0.422555 0.534185 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9027(3) 0.3014(3) 0.5464(3) 0.0619(15) Uani 1 1 d . . . . .
C34 C 0.8972(3) 0.3858(3) 0.3744(3) 0.0722(18) Uani 1 1 d . . . . .
H34 H 0.851035 0.387040 0.375545 0.087 Uiso 1 1 calc R U . . .
C16 C 0.6395(4) 0.3228(5) 0.4965(5) 0.050(3) Uani 0.55(4) 1 d G . P B 1
C17 C 0.5924(5) 0.3270(5) 0.4493(5) 0.071(4) Uani 0.531(13) 1 d G . P B 1
C18 C 0.5340(4) 0.3044(5) 0.4644(6) 0.082(5) Uani 0.531(13) 1 d G . P B 1
H18 H 0.501756 0.307218 0.432181 0.098 Uiso 0.531(13) 1 calc R U P B 1
C19 C 0.5227(3) 0.2776(5) 0.5267(7) 0.071(4) Uani 0.531(13) 1 d G . P B 1
H19 H 0.482717 0.262212 0.537052 0.085 Uiso 0.531(13) 1 calc R U P B 1
C20 C 0.5698(4) 0.2735(4) 0.5739(5) 0.060(3) Uani 0.531(13) 1 d G . P B 1
H20 H 0.562040 0.255217 0.616497 0.072 Uiso 0.531(13) 1 calc R U P B 1
C21 C 0.6282(3) 0.2961(4) 0.5588(4) 0.050(3) Uani 0.531(13) 1 d G . P B 1
C12 C 0.6176(3) 0.5531(3) 0.5694(3) 0.0659(16) Uani 1 1 d . . . . .
H12 H 0.594755 0.589364 0.579285 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6810(3) 0.5545(3) 0.5688(3) 0.0618(15) Uani 1 1 d . . . . .
H11 H 0.701561 0.591705 0.580313 0.074 Uiso 1 1 calc R U . . .
C50 C 0.6185(3) 0.0336(3) 0.3724(3) 0.0637(15) Uani 1 1 d . . . . .
H50A H 0.645265 0.015716 0.337747 0.095 Uiso 1 1 calc R U . . .
H50B H 0.580467 0.048833 0.351543 0.095 Uiso 1 1 calc R U . . .
H50C H 0.608357 0.001967 0.405785 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5875(3) 0.4987(3) 0.5556(3) 0.0675(16) Uani 1 1 d . . . . .
H13 H 0.543823 0.496655 0.558812 0.081 Uiso 1 1 calc R U . . .
C39 C 0.8705(3) 0.3373(3) 0.6615(3) 0.082(2) Uani 1 1 d . . . . .
H39A H 0.913569 0.338570 0.676285 0.122 Uiso 1 1 calc R U . . .
H39B H 0.843805 0.327454 0.699776 0.122 Uiso 1 1 calc R U . . .
H39C H 0.858797 0.377586 0.643011 0.122 Uiso 1 1 calc R U . . .
C35 C 0.9206(3) 0.4520(3) 0.3783(4) 0.085(2) Uani 1 1 d . . . . .
H35A H 0.965724 0.451855 0.381143 0.127 Uiso 1 1 calc R U . . .
H35B H 0.903372 0.472068 0.418221 0.127 Uiso 1 1 calc R U . . .
H35C H 0.907677 0.474548 0.337979 0.127 Uiso 1 1 calc R U . . .
C49 C 0.6159(3) 0.1157(3) 0.4640(3) 0.0774(19) Uani 1 1 d . . . . .
H49A H 0.605519 0.083991 0.497277 0.116 Uiso 1 1 calc R U . . .
H49B H 0.577825 0.134297 0.446693 0.116 Uiso 1 1 calc R U . . .
H49C H 0.641250 0.147688 0.485249 0.116 Uiso 1 1 calc R U . . .
C41 C 0.7844(7) 0.0141(7) 0.4835(8) 0.053(3) Uani 0.485(15) 1 d D U P A 1
C30 C 0.9809(3) 0.3319(3) 0.4393(4) 0.0781(19) Uani 1 1 d . . . . .
H30 H 1.008078 0.341868 0.403428 0.094 Uiso 1 1 calc R U . . .
C38 C 0.8754(3) 0.2247(3) 0.6376(3) 0.0793(19) Uani 1 1 d . . . . .
H38A H 0.872198 0.193032 0.602637 0.119 Uiso 1 1 calc R U . . .
H38B H 0.844945 0.216330 0.672952 0.119 Uiso 1 1 calc R U . . .
H38C H 0.916937 0.224013 0.657019 0.119 Uiso 1 1 calc R U . . .
C32 C 0.9651(3) 0.2869(3) 0.5477(4) 0.0760(18) Uani 1 1 d . . . . .
H32 H 0.981430 0.266327 0.585930 0.091 Uiso 1 1 calc R U . . .
C31 C 1.0040(4) 0.3016(3) 0.4954(4) 0.089(2) Uani 1 1 d . . . . .
H31 H 1.046531 0.290957 0.497665 0.106 Uiso 1 1 calc R U . . .
C36 C 0.9168(4) 0.3584(4) 0.3063(3) 0.094(2) Uani 1 1 d . . . . .
H36A H 0.897217 0.381646 0.269871 0.141 Uiso 1 1 calc R U . . .
H36B H 0.903798 0.315075 0.303973 0.141 Uiso 1 1 calc R U . . .
H36C H 0.961728 0.360861 0.301844 0.141 Uiso 1 1 calc R U . . .
C47 C 0.6758(10) -0.0210(11) 0.5086(11) 0.055(5) Uani 0.485(15) 1 d D . P A 1
H47A H 0.666639 -0.057524 0.481289 0.082 Uiso 0.485(15) 1 calc R U P A 1
H47B H 0.638146 0.003551 0.514205 0.082 Uiso 0.485(15) 1 calc R U P A 1
H47C H 0.690924 -0.034043 0.552811 0.082 Uiso 0.485(15) 1 calc R U P A 1
C25 C 0.6777(5) 0.2882(5) 0.6133(5) 0.042(3) Uani 0.531(13) 1 d . . P B 1
H25 H 0.718437 0.287784 0.589739 0.051 Uiso 0.531(13) 1 calc R U P B 1
C22 C 0.6034(9) 0.3595(9) 0.3827(9) 0.074(5) Uani 0.531(13) 1 d . . P B 1
H22 H 0.647037 0.351657 0.368523 0.089 Uiso 0.531(13) 1 calc R U P B 1
C43 C 0.8772(6) 0.0736(7) 0.4318(8) 0.059(3) Uani 0.485(15) 1 d D U P A 1
H43 H 0.879070 0.109479 0.400260 0.071 Uiso 0.485(15) 1 calc R U P A 1
C46 C 0.8221(8) -0.0277(9) 0.5277(8) 0.073(4) Uani 0.485(15) 1 d D U P A 1
H46A H 0.794993 -0.057725 0.549695 0.109 Uiso 0.485(15) 1 calc R U P A 1
H46B H 0.843318 -0.003012 0.561979 0.109 Uiso 0.485(15) 1 calc R U P A 1
H46C H 0.852748 -0.049533 0.500358 0.109 Uiso 0.485(15) 1 calc R U P A 1
C24 C 0.5929(15) 0.4291(12) 0.3843(12) 0.095(7) Uani 0.531(13) 1 d . . P B 1
H24A H 0.554673 0.438115 0.408740 0.143 Uiso 0.531(13) 1 calc R U P B 1
H24B H 0.589573 0.444798 0.338233 0.143 Uiso 0.531(13) 1 calc R U P B 1
H24C H 0.627683 0.449203 0.406959 0.143 Uiso 0.531(13) 1 calc R U P B 1
C45 C 0.9093(8) 0.0199(8) 0.3968(9) 0.078(5) Uani 0.485(15) 1 d D U P A 1
H45A H 0.911764 -0.015322 0.427567 0.118 Uiso 0.485(15) 1 calc R U P A 1
H45B H 0.950997 0.032397 0.383478 0.118 Uiso 0.485(15) 1 calc R U P A 1
H45C H 0.885723 0.008057 0.356741 0.118 Uiso 0.485(15) 1 calc R U P A 1
C27 C 0.6786(8) 0.3449(6) 0.6626(6) 0.063(3) Uani 0.531(13) 1 d . . P B 1
H27A H 0.684951 0.382989 0.636945 0.095 Uiso 0.531(13) 1 calc R U P B 1
H27B H 0.712312 0.339868 0.695050 0.095 Uiso 0.531(13) 1 calc R U P B 1
H27C H 0.639219 0.347252 0.686691 0.095 Uiso 0.531(13) 1 calc R U P B 1
C26 C 0.6743(7) 0.2292(6) 0.6545(6) 0.060(3) Uani 0.531(13) 1 d . . P B 1
H26A H 0.637978 0.230587 0.683837 0.090 Uiso 0.531(13) 1 calc R U P B 1
H26B H 0.711641 0.225367 0.682058 0.090 Uiso 0.531(13) 1 calc R U P B 1
H26C H 0.671179 0.193601 0.624343 0.090 Uiso 0.531(13) 1 calc R U P B 1
C44 C 0.9079(7) 0.0942(10) 0.4970(9) 0.083(5) Uani 0.485(15) 1 d D U P A 1
H44A H 0.880317 0.122229 0.521276 0.125 Uiso 0.485(15) 1 calc R U P A 1
H44B H 0.946664 0.115521 0.486689 0.125 Uiso 0.485(15) 1 calc R U P A 1
H44C H 0.916588 0.057976 0.525030 0.125 Uiso 0.485(15) 1 calc R U P A 1
C23 C 0.5600(12) 0.3301(11) 0.3301(11) 0.153(9) Uani 0.531(13) 1 d . U P B 1
H23A H 0.565089 0.285194 0.330702 0.230 Uiso 0.531(13) 1 calc R U P B 1
H23B H 0.570271 0.345980 0.285359 0.230 Uiso 0.531(13) 1 calc R U P B 1
H23C H 0.517162 0.340607 0.340948 0.230 Uiso 0.531(13) 1 calc R U P B 1
C24A C 0.6084(16) 0.4328(15) 0.3613(12) 0.085(6) Uani 0.469(13) 1 d . . P B 2
H24D H 0.625380 0.452278 0.320818 0.128 Uiso 0.469(13) 1 calc R U P B 2
H24E H 0.625679 0.452824 0.401240 0.128 Uiso 0.469(13) 1 calc R U P B 2
H24F H 0.563417 0.437256 0.361426 0.128 Uiso 0.469(13) 1 calc R U P B 2
C23A C 0.6023(7) 0.3350(10) 0.2958(7) 0.094(6) Uani 0.469(13) 1 d . . P B 2
H23D H 0.559457 0.347535 0.287994 0.141 Uiso 0.469(13) 1 calc R U P B 2
H23E H 0.604527 0.289870 0.298856 0.141 Uiso 0.469(13) 1 calc R U P B 2
H23F H 0.628153 0.349230 0.258494 0.141 Uiso 0.469(13) 1 calc R U P B 2
C22A C 0.6255(8) 0.3636(12) 0.3617(9) 0.069(4) Uani 0.469(13) 1 d . . P B 2
H22A H 0.671493 0.359961 0.362891 0.083 Uiso 0.469(13) 1 calc R U P B 2
C17A C 0.6003(8) 0.3327(10) 0.4220(10) 0.067(3) Uani 0.469(13) 1 d . U P B 2
C18A C 0.5377(7) 0.3141(7) 0.4256(8) 0.068(3) Uani 0.469(13) 1 d . U P B 2
H18A H 0.511146 0.321212 0.388381 0.082 Uiso 0.469(13) 1 calc R U P B 2
C19A C 0.5156(8) 0.2869(8) 0.4807(9) 0.068(3) Uani 0.469(13) 1 d . U P B 2
H19A H 0.473222 0.275771 0.481314 0.082 Uiso 0.469(13) 1 calc R U P B 2
C20A C 0.5491(9) 0.2744(9) 0.5342(9) 0.067(3) Uani 0.469(13) 1 d . U P B 2
H20A H 0.530541 0.255517 0.572229 0.080 Uiso 0.469(13) 1 calc R U P B 2
C21A C 0.6111(8) 0.2889(8) 0.5349(8) 0.066(2) Uani 0.469(13) 1 d . U P B 2
C25A C 0.6478(9) 0.2785(7) 0.5947(8) 0.065(3) Uani 0.469(13) 1 d . U P B 2
H25A H 0.691812 0.281079 0.579904 0.078 Uiso 0.469(13) 1 calc R U P B 2
C27A C 0.6405(12) 0.3273(8) 0.6507(8) 0.086(6) Uani 0.469(13) 1 d . U P B 2
H27D H 0.655297 0.367350 0.634353 0.129 Uiso 0.469(13) 1 calc R U P B 2
H27E H 0.664651 0.314920 0.690080 0.129 Uiso 0.469(13) 1 calc R U P B 2
H27F H 0.596860 0.330753 0.663195 0.129 Uiso 0.469(13) 1 calc R U P B 2
C26A C 0.6407(10) 0.2139(7) 0.6281(9) 0.084(6) Uani 0.469(13) 1 d . U P B 2
H26D H 0.597624 0.207825 0.641766 0.125 Uiso 0.469(13) 1 calc R U P B 2
H26E H 0.667433 0.211459 0.667748 0.125 Uiso 0.469(13) 1 calc R U P B 2
H26F H 0.652446 0.181772 0.595936 0.125 Uiso 0.469(13) 1 calc R U P B 2
C16A C 0.6350(11) 0.3209(11) 0.4777(16) 0.066(3) Uani 0.45(4) 1 d . U P B 2
P1A P 0.7574(7) 0.3033(6) 0.3319(3) 0.061(2) Uani 0.59(3) 1 d D . P A 2
P2A P 0.6933(6) 0.2368(5) 0.3724(5) 0.0497(15) Uani 0.59(3) 1 d D . P A 2
P4A P 0.8252(5) 0.2415(7) 0.3747(4) 0.054(2) Uani 0.59(3) 1 d D . P A 2
P3A P 0.7622(5) 0.1674(6) 0.3370(4) 0.0518(16) Uani 0.59(3) 1 d D . P A 2
N4A N 0.7166(6) 0.0763(9) 0.4282(12) 0.046(3) Uani 0.515(15) 1 d D U P A 2
N5A N 0.8168(5) 0.0807(6) 0.4259(7) 0.051(3) Uani 0.515(15) 1 d D U P A 2
C42A C 0.7387(7) 0.0303(8) 0.4721(10) 0.049(3) Uani 0.515(15) 1 d D U P A 2
C41A C 0.8003(6) 0.0329(7) 0.4711(8) 0.051(3) Uani 0.515(15) 1 d D U P A 2
C47A C 0.6993(10) -0.0117(11) 0.5111(12) 0.065(5) Uani 0.515(15) 1 d D . P A 2
H47D H 0.676822 0.011875 0.545294 0.098 Uiso 0.515(15) 1 calc R U P A 2
H47E H 0.725070 -0.042919 0.533085 0.098 Uiso 0.515(15) 1 calc R U P A 2
H47F H 0.669826 -0.031994 0.481040 0.098 Uiso 0.515(15) 1 calc R U P A 2
C43A C 0.8793(5) 0.1006(7) 0.4066(7) 0.058(3) Uani 0.515(15) 1 d D U P A 2
H43A H 0.874069 0.134673 0.373202 0.069 Uiso 0.515(15) 1 calc R U P A 2
C46A C 0.8460(8) -0.0038(8) 0.5112(9) 0.075(4) Uani 0.515(15) 1 d D U P A 2
H46D H 0.870746 -0.029320 0.480772 0.113 Uiso 0.515(15) 1 calc R U P A 2
H46E H 0.823923 -0.030342 0.542964 0.113 Uiso 0.515(15) 1 calc R U P A 2
H46F H 0.873090 0.024401 0.535912 0.113 Uiso 0.515(15) 1 calc R U P A 2
C45A C 0.9153(8) 0.0497(8) 0.3713(9) 0.079(4) Uani 0.515(15) 1 d D U P A 2
H45D H 0.927859 0.018524 0.404289 0.118 Uiso 0.515(15) 1 calc R U P A 2
H45E H 0.952015 0.067360 0.349984 0.118 Uiso 0.515(15) 1 calc R U P A 2
H45F H 0.889132 0.030472 0.337051 0.118 Uiso 0.515(15) 1 calc R U P A 2
C44A C 0.9123(7) 0.1285(9) 0.4670(8) 0.079(4) Uani 0.515(15) 1 d D U P A 2
H44D H 0.882802 0.152462 0.493745 0.119 Uiso 0.515(15) 1 calc R U P A 2
H44E H 0.945529 0.155585 0.451413 0.119 Uiso 0.515(15) 1 calc R U P A 2
H44F H 0.929657 0.095366 0.494662 0.119 Uiso 0.515(15) 1 calc R U P A 2
C40A C 0.7649(6) 0.1067(8) 0.4014(10) 0.045(3) Uani 0.515(15) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P2 2.279(12) . ?
Co1 P1 2.258(9) . ?
Co1 P4 2.472(12) . ?
Co1 N1 1.925(5) . ?
Co1 N2 1.926(4) . ?
Co1 C3 1.911(5) . ?
Co1 P1A 2.332(6) . ?
Co1 P2A 2.333(9) . ?
Co1 P4A 2.204(8) . ?
P2 P3 2.213(9) . ?
P2 P1 2.180(11) . ?
P3 P4 2.233(10) . ?
P3 C40 1.83(2) . ?
P1 P4 2.184(7) . ?
N1 C1 1.334(6) . ?
N1 C16 1.416(7) . ?
N1 C16A 1.50(2) . ?
N4 C48 1.470(13) . ?
N4 C40 1.344(15) . ?
N4 C42 1.399(15) . ?
N2 C28 1.445(7) . ?
N2 C2 1.343(7) . ?
N3 C3 1.161(6) . ?
C9 C4 1.412(7) . ?
C9 C8 1.410(7) . ?
C9 C10 1.455(7) . ?
C15 C1 1.477(8) . ?
C15 C14 1.407(8) . ?
C15 C10 1.414(7) . ?
C4 C2 1.480(7) . ?
C4 C5 1.404(8) . ?
C28 C29 1.410(8) . ?
C28 C33 1.415(8) . ?
C1 C2 1.452(7) . ?
N5 C40 1.350(15) . ?
N5 C41 1.410(14) . ?
N5 C43 1.475(14) . ?
C8 H8 0.9500 . ?
C8 C7 1.367(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.393(8) . ?
C48 H48 1.0000 . ?
C48 H48A 1.0000 . ?
C48 C50 1.511(8) . ?
C48 C49 1.523(8) . ?
C48 N4A 1.490(13) . ?
C29 C34 1.524(9) . ?
C29 C30 1.389(9) . ?
C37 H37 1.0000 . ?
C37 C33 1.515(8) . ?
C37 C39 1.532(8) . ?
C37 C38 1.518(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(9) . ?
C10 C11 1.416(8) . ?
C42 C41 1.336(16) . ?
C42 C47 1.471(15) . ?
C6 H6 0.9500 . ?
C6 C5 1.375(8) . ?
C5 H5 0.9500 . ?
C33 C32 1.388(8) . ?
C34 H34 1.0000 . ?
C34 C35 1.522(8) . ?
C34 C36 1.538(9) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.521(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 C25 1.533(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(8) . ?
C12 C13 1.374(8) . ?
C11 H11 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C13 H13 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C41 C46 1.504(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.377(10) . ?
C31 H31 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.574(15) . ?
C25 C26 1.521(13) . ?
C22 H22 1.0000 . ?
C22 C24 1.53(3) . ?
C22 C23 1.54(2) . ?
C43 H43 1.0000 . ?
C43 C45 1.524(14) . ?
C43 C44 1.526(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C24A C22A 1.55(4) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C23A C22A 1.54(2) . ?
C22A H22A 1.0000 . ?
C22A C17A 1.48(2) . ?
C17A C18A 1.42(2) . ?
C17A C16A 1.36(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.33(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.32(2) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.38(2) . ?
C21A C25A 1.45(2) . ?
C21A C16A 1.43(3) . ?
C25A H25A 1.0000 . ?
C25A C27A 1.545(19) . ?
C25A C26A 1.56(2) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
P1A P2A 2.157(9) . ?
P1A P4A 2.162(6) . ?
P2A P3A 2.233(7) . ?
P4A P3A 2.236(7) . ?
P3A C40A 1.84(2) . ?
N4A C42A 1.408(14) . ?
N4A C40A 1.346(14) . ?
N5A C41A 1.417(14) . ?
N5A C43A 1.472(13) . ?
N5A C40A 1.348(14) . ?
C42A C41A 1.336(15) . ?
C42A C47A 1.469(16) . ?
C41A C46A 1.500(15) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C43A H43A 1.0000 . ?
C43A C45A 1.522(14) . ?
C43A C44A 1.522(14) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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
P2 Co1 P4 74.1(3) . . ?
P1 Co1 P2 57.4(3) . . ?
P1 Co1 P4 54.8(2) . . ?
N1 Co1 P2 105.5(4) . . ?
N1 Co1 P1 117.7(5) . . ?
N1 Co1 P4 171.6(4) . . ?
N1 Co1 N2 79.86(18) . . ?
N1 Co1 P1A 103.1(5) . . ?
N1 Co1 P2A 95.1(4) . . ?
N1 Co1 P4A 159.2(5) . . ?
N2 Co1 P2 163.6(3) . . ?
N2 Co1 P1 106.2(3) . . ?
N2 Co1 P4 98.4(2) . . ?
N2 Co1 P1A 106.83(19) . . ?
N2 Co1 P2A 159.9(3) . . ?
N2 Co1 P4A 99.84(19) . . ?
C3 Co1 P2 85.2(4) . . ?
C3 Co1 P1 127.3(4) . . ?
C3 Co1 P4 81.7(4) . . ?
C3 Co1 N1 106.60(19) . . ?
C3 Co1 N2 108.4(2) . . ?
C3 Co1 P1A 137.0(3) . . ?
C3 Co1 P2A 91.6(3) . . ?
C3 Co1 P4A 93.3(5) . . ?
P1A Co1 P2A 55.1(2) . . ?
P4A Co1 P1A 56.84(15) . . ?
P4A Co1 P2A 78.0(2) . . ?
P3 P2 Co1 103.5(5) . . ?
P1 P2 Co1 60.8(4) . . ?
P1 P2 P3 84.1(4) . . ?
P2 P3 P4 80.3(4) . . ?
C40 P3 P2 105.2(8) . . ?
C40 P3 P4 109.6(8) . . ?
P2 P1 Co1 61.8(4) . . ?
P2 P1 P4 82.1(4) . . ?
P4 P1 Co1 67.6(5) . . ?
P3 P4 Co1 97.0(3) . . ?
P1 P4 Co1 57.6(3) . . ?
P1 P4 P3 83.5(3) . . ?
C1 N1 Co1 117.6(4) . . ?
C1 N1 C16 118.7(7) . . ?
C1 N1 C16A 126.4(10) . . ?
C16 N1 Co1 122.2(6) . . ?
C16A N1 Co1 116.0(10) . . ?
C40 N4 C48 122.8(13) . . ?
C40 N4 C42 110.2(11) . . ?
C42 N4 C48 126.6(13) . . ?
C28 N2 Co1 118.6(4) . . ?
C2 N2 Co1 117.2(4) . . ?
C2 N2 C28 124.2(4) . . ?
C4 C9 C10 121.3(5) . . ?
C8 C9 C4 119.1(5) . . ?
C8 C9 C10 119.6(5) . . ?
C14 C15 C1 123.4(5) . . ?
C14 C15 C10 117.5(5) . . ?
C10 C15 C1 119.1(5) . . ?
C9 C4 C2 118.5(5) . . ?
C5 C4 C9 117.8(5) . . ?
C5 C4 C2 123.7(5) . . ?
C29 C28 N2 120.1(6) . . ?
C29 C28 C33 122.0(6) . . ?
C33 C28 N2 117.8(5) . . ?
N1 C1 C15 128.3(5) . . ?
N1 C1 C2 112.4(5) . . ?
C2 C1 C15 119.2(5) . . ?
N3 C3 Co1 177.9(4) . . ?
C40 N5 C41 108.5(11) . . ?
C40 N5 C43 122.8(13) . . ?
C41 N5 C43 128.7(12) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.7(5) . . ?
C7 C8 H8 119.1 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
N4 C48 H48 107.7 . . ?
N4 C48 C50 107.1(11) . . ?
N4 C48 C49 112.2(12) . . ?
C50 C48 H48 107.7 . . ?
C50 C48 H48A 104.9 . . ?
C50 C48 C49 114.3(5) . . ?
C49 C48 H48 107.7 . . ?
C49 C48 H48A 104.9 . . ?
N4A C48 H48A 104.9 . . ?
N4A C48 C50 117.9(10) . . ?
N4A C48 C49 108.8(11) . . ?
C28 C29 C34 123.0(6) . . ?
C30 C29 C28 117.4(6) . . ?
C30 C29 C34 119.4(6) . . ?
C33 C37 H37 107.5 . . ?
C33 C37 C39 111.4(5) . . ?
C33 C37 C38 113.2(5) . . ?
C39 C37 H37 107.5 . . ?
C38 C37 H37 107.5 . . ?
C38 C37 C39 109.3(5) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.2(6) . . ?
C13 C14 H14 118.9 . . ?
N4 C40 P3 127.1(13) . . ?
N4 C40 N5 107.0(11) . . ?
N5 C40 P3 125.7(13) . . ?
N2 C2 C4 127.3(5) . . ?
N2 C2 C1 112.4(5) . . ?
C1 C2 C4 120.2(5) . . ?
C15 C10 C9 121.0(5) . . ?
C15 C10 C11 118.5(5) . . ?
C11 C10 C9 120.4(5) . . ?
N4 C42 C47 125.8(14) . . ?
C41 C42 N4 106.4(12) . . ?
C41 C42 C47 127.8(14) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.0 . . ?
C28 C33 C37 123.0(5) . . ?
C32 C33 C28 117.2(6) . . ?
C32 C33 C37 119.6(6) . . ?
C29 C34 H34 107.9 . . ?
C29 C34 C36 113.4(6) . . ?
C35 C34 C29 111.1(5) . . ?
C35 C34 H34 107.9 . . ?
C35 C34 C36 108.5(5) . . ?
C36 C34 H34 107.9 . . ?
C17 C16 N1 123.0(6) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 N1 116.8(6) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C22 120.2(9) . . ?
C18 C17 C22 119.7(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C25 123.6(6) . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C25 116.4(6) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C41 C46 122.5(13) . . ?
C42 C41 N5 107.9(11) . . ?
C42 C41 C46 129.6(13) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 H30 119.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C32 H32 119.0 . . ?
C31 C32 C33 122.0(7) . . ?
C31 C32 H32 119.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.1 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C25 H25 106.7 . . ?
C21 C25 C27 111.3(8) . . ?
C27 C25 H25 106.7 . . ?
C26 C25 C21 116.2(9) . . ?
C26 C25 H25 106.7 . . ?
C26 C25 C27 108.7(9) . . ?
C17 C22 H22 108.4 . . ?
C17 C22 C24 114.6(15) . . ?
C17 C22 C23 107.7(13) . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 109.3(19) . . ?
C23 C22 H22 108.4 . . ?
N5 C43 H43 106.7 . . ?
N5 C43 C45 110.2(11) . . ?
N5 C43 C44 111.5(11) . . ?
C45 C43 H43 106.7 . . ?
C45 C43 C44 114.4(12) . . ?
C44 C43 H43 106.7 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
C24A C22A H22A 108.3 . . ?
C23A C22A C24A 108.0(19) . . ?
C23A C22A H22A 108.3 . . ?
C17A C22A C24A 110.9(15) . . ?
C17A C22A C23A 113.0(18) . . ?
C17A C22A H22A 108.3 . . ?
C18A C17A C22A 121.5(17) . . ?
C16A C17A C22A 122.8(16) . . ?
C16A C17A C18A 115.6(17) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A C17A 120.7(17) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A H19A 118.0 . . ?
C20A C19A C18A 124.0(17) . . ?
C20A C19A H19A 118.0 . . ?
C19A C20A H20A 120.1 . . ?
C19A C20A C21A 119.8(16) . . ?
C21A C20A H20A 120.1 . . ?
C20A C21A C25A 120.4(14) . . ?
C20A C21A C16A 117.1(17) . . ?
C16A C21A C25A 122.1(16) . . ?
C21A C25A H25A 105.8 . . ?
C21A C25A C27A 115.4(15) . . ?
C21A C25A C26A 115.9(14) . . ?
C27A C25A H25A 105.8 . . ?
C27A C25A C26A 107.3(12) . . ?
C26A C25A H25A 105.8 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C17A C16A N1 121.9(17) . . ?
C17A C16A C21A 122.6(18) . . ?
C21A C16A N1 116(2) . . ?
P2A P1A Co1 62.5(3) . . ?
P2A P1A P4A 82.9(3) . . ?
P4A P1A Co1 58.6(3) . . ?
P1A P2A Co1 62.4(3) . . ?
P1A P2A P3A 84.4(3) . . ?
P3A P2A Co1 94.4(4) . . ?
Co1 P4A P3A 98.0(3) . . ?
P1A P4A Co1 64.6(3) . . ?
P1A P4A P3A 84.2(2) . . ?
P2A P3A P4A 79.5(3) . . ?
C40A P3A P2A 106.4(7) . . ?
C40A P3A P4A 105.1(6) . . ?
C42A N4A C48 127.3(12) . . ?
C40A N4A C48 123.1(12) . . ?
C40A N4A C42A 109.1(10) . . ?
C41A N5A C43A 127.7(11) . . ?
C40A N5A C41A 108.9(10) . . ?
C40A N5A C43A 123.4(11) . . ?
N4A C42A C47A 124.7(13) . . ?
C41A C42A N4A 107.4(11) . . ?
C41A C42A C47A 127.9(14) . . ?
N5A C41A C46A 123.9(12) . . ?
C42A C41A N5A 107.0(10) . . ?
C42A C41A C46A 129.0(14) . . ?
C42A C47A H47D 109.5 . . ?
C42A C47A H47E 109.5 . . ?
C42A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
N5A C43A H43A 106.6 . . ?
N5A C43A C45A 112.3(10) . . ?
N5A C43A C44A 110.0(10) . . ?
C45A C43A H43A 106.6 . . ?
C44A C43A H43A 106.6 . . ?
C44A C43A C45A 114.3(11) . . ?
C41A C46A H46D 109.5 . . ?
C41A C46A H46E 109.5 . . ?
C41A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N4A C40A P3A 127.0(11) . . ?
N4A C40A N5A 107.5(11) . . ?
N5A C40A P3A 125.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C15 173.4(4) . . . . ?
Co1 N1 C1 C2 -5.2(5) . . . . ?
Co1 N1 C16 C17 -89.9(7) . . . . ?
Co1 N1 C16 C21 85.7(7) . . . . ?
Co1 N1 C16A C17A -87.1(19) . . . . ?
Co1 N1 C16A C21A 93.0(17) . . . . ?
Co1 N2 C28 C29 88.1(6) . . . . ?
Co1 N2 C28 C33 -87.7(5) . . . . ?
Co1 N2 C2 C4 -175.5(4) . . . . ?
Co1 N2 C2 C1 6.1(6) . . . . ?
P2 P3 C40 N4 51(2) . . . . ?
P2 P3 C40 N5 -136.2(17) . . . . ?
P4 P3 C40 N4 135.5(18) . . . . ?
P4 P3 C40 N5 -51(2) . . . . ?
N1 C1 C2 N2 -0.5(6) . . . . ?
N1 C1 C2 C4 -179.1(4) . . . . ?
N1 C16 C17 C18 175.5(11) . . . . ?
N1 C16 C17 C22 -8.1(12) . . . . ?
N1 C16 C21 C20 -175.7(10) . . . . ?
N1 C16 C21 C25 2.8(10) . . . . ?
N4 C42 C41 N5 0.2(18) . . . . ?
N4 C42 C41 C46 -179.5(18) . . . . ?
N2 C28 C29 C34 8.6(8) . . . . ?
N2 C28 C29 C30 -176.8(5) . . . . ?
N2 C28 C33 C37 -7.7(8) . . . . ?
N2 C28 C33 C32 177.2(5) . . . . ?
C9 C4 C2 N2 175.9(5) . . . . ?
C9 C4 C2 C1 -5.7(7) . . . . ?
C9 C4 C5 C6 -1.0(9) . . . . ?
C9 C8 C7 C6 -1.0(9) . . . . ?
C9 C10 C11 C12 -175.7(5) . . . . ?
C15 C1 C2 N2 -179.3(4) . . . . ?
C15 C1 C2 C4 2.1(7) . . . . ?
C15 C14 C13 C12 1.0(9) . . . . ?
C15 C10 C11 C12 1.9(8) . . . . ?
C4 C9 C8 C7 1.3(8) . . . . ?
C4 C9 C10 C15 4.3(8) . . . . ?
C4 C9 C10 C11 -178.2(5) . . . . ?
C28 N2 C2 C4 6.9(8) . . . . ?
C28 N2 C2 C1 -171.6(5) . . . . ?
C28 C29 C34 C35 103.4(7) . . . . ?
C28 C29 C34 C36 -134.0(6) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C28 C33 C32 C31 -1.0(10) . . . . ?
C1 N1 C16 C17 104.4(7) . . . . ?
C1 N1 C16 C21 -80.0(8) . . . . ?
C1 N1 C16A C17A 91(2) . . . . ?
C1 N1 C16A C21A -88.6(19) . . . . ?
C1 C15 C14 C13 -175.8(5) . . . . ?
C1 C15 C10 C9 -7.9(7) . . . . ?
C1 C15 C10 C11 174.5(5) . . . . ?
C8 C9 C4 C2 179.2(5) . . . . ?
C8 C9 C4 C5 -0.3(8) . . . . ?
C8 C9 C10 C15 -172.2(5) . . . . ?
C8 C9 C10 C11 5.3(8) . . . . ?
C8 C7 C6 C5 -0.4(10) . . . . ?
C7 C6 C5 C4 1.4(10) . . . . ?
C48 N4 C40 P3 -10(3) . . . . ?
C48 N4 C40 N5 176(2) . . . . ?
C48 N4 C42 C41 -175(2) . . . . ?
C48 N4 C42 C47 4(3) . . . . ?
C48 N4A C42A C41A 172(2) . . . . ?
C48 N4A C42A C47A -8(3) . . . . ?
C48 N4A C40A P3A 3(3) . . . . ?
C48 N4A C40A N5A -171.9(19) . . . . ?
C29 C28 C33 C37 176.5(5) . . . . ?
C29 C28 C33 C32 1.5(8) . . . . ?
C29 C30 C31 C32 0.0(11) . . . . ?
C37 C33 C32 C31 -176.2(6) . . . . ?
C14 C15 C1 N1 5.6(8) . . . . ?
C14 C15 C1 C2 -175.9(5) . . . . ?
C14 C15 C10 C9 172.6(5) . . . . ?
C14 C15 C10 C11 -4.9(7) . . . . ?
C40 N4 C48 C50 124.7(19) . . . . ?
C40 N4 C48 C49 -109(2) . . . . ?
C40 N4 C42 C41 -2(2) . . . . ?
C40 N4 C42 C47 177(2) . . . . ?
C40 N5 C41 C42 1.5(18) . . . . ?
C40 N5 C41 C46 -178.8(15) . . . . ?
C40 N5 C43 C45 -112.6(17) . . . . ?
C40 N5 C43 C44 119.2(17) . . . . ?
C2 N2 C28 C29 -94.3(6) . . . . ?
C2 N2 C28 C33 89.9(6) . . . . ?
C2 C4 C5 C6 179.5(5) . . . . ?
C10 C9 C4 C2 2.6(7) . . . . ?
C10 C9 C4 C5 -176.9(5) . . . . ?
C10 C9 C8 C7 177.9(5) . . . . ?
C10 C15 C1 N1 -173.9(5) . . . . ?
C10 C15 C1 C2 4.7(7) . . . . ?
C10 C15 C14 C13 3.6(8) . . . . ?
C42 N4 C48 C50 -63(2) . . . . ?
C42 N4 C48 C49 63(2) . . . . ?
C42 N4 C40 P3 177.1(17) . . . . ?
C42 N4 C40 N5 3(2) . . . . ?
C5 C4 C2 N2 -4.6(8) . . . . ?
C5 C4 C2 C1 173.8(5) . . . . ?
C33 C28 C29 C34 -175.8(5) . . . . ?
C33 C28 C29 C30 -1.2(8) . . . . ?
C33 C32 C31 C30 0.2(11) . . . . ?
C34 C29 C30 C31 175.2(6) . . . . ?
C16 N1 C1 C15 -20.2(8) . . . . ?
C16 N1 C1 C2 161.1(6) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C22 C24 -86.4(19) . . . . ?
C16 C17 C22 C23 151.8(14) . . . . ?
C16 C21 C25 C27 92.0(9) . . . . ?
C16 C21 C25 C26 -142.9(8) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C16 C21 C25 178.6(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C24 90.1(19) . . . . ?
C18 C17 C22 C23 -32(2) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C19 C20 C21 C25 -178.7(8) . . . . ?
C20 C21 C25 C27 -89.3(9) . . . . ?
C20 C21 C25 C26 35.8(11) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C16 C17 C22 176.4(13) . . . . ?
C11 C12 C13 C14 -4.2(9) . . . . ?
C50 C48 N4A C42A -57(2) . . . . ?
C50 C48 N4A C40A 114.5(17) . . . . ?
C13 C12 C11 C10 2.8(9) . . . . ?
C39 C37 C33 C28 -94.9(7) . . . . ?
C39 C37 C33 C32 80.1(7) . . . . ?
C49 C48 N4A C42A 75(2) . . . . ?
C49 C48 N4A C40A -113.4(19) . . . . ?
C41 N5 C40 P3 -177.1(15) . . . . ?
C41 N5 C40 N4 -2.7(19) . . . . ?
C41 N5 C43 C45 66.5(18) . . . . ?
C41 N5 C43 C44 -61.6(18) . . . . ?
C30 C29 C34 C35 -71.1(8) . . . . ?
C30 C29 C34 C36 51.5(8) . . . . ?
C38 C37 C33 C28 141.4(6) . . . . ?
C38 C37 C33 C32 -43.6(8) . . . . ?
C47 C42 C41 N5 -179(2) . . . . ?
C47 C42 C41 C46 2(3) . . . . ?
C22 C17 C18 C19 -176.5(13) . . . . ?
C43 N5 C40 P3 2(2) . . . . ?
C43 N5 C40 N4 176.7(15) . . . . ?
C43 N5 C41 C42 -177.7(14) . . . . ?
C43 N5 C41 C46 2(2) . . . . ?
C24A C22A C17A C18A 80(3) . . . . ?
C24A C22A C17A C16A -99(3) . . . . ?
C23A C22A C17A C18A -41(2) . . . . ?
C23A C22A C17A C16A 139.5(19) . . . . ?
C22A C17A C18A C19A -179.3(18) . . . . ?
C22A C17A C16A N1 2(3) . . . . ?
C22A C17A C16A C21A -178(2) . . . . ?
C17A C18A C19A C20A -1(3) . . . . ?
C18A C17A C16A N1 -176.6(17) . . . . ?
C18A C17A C16A C21A 3(3) . . . . ?
C18A C19A C20A C21A -1(3) . . . . ?
C19A C20A C21A C25A 176.8(16) . . . . ?
C19A C20A C21A C16A 4(3) . . . . ?
C20A C21A C25A C27A -79(2) . . . . ?
C20A C21A C25A C26A 48(2) . . . . ?
C20A C21A C16A N1 174.7(17) . . . . ?
C20A C21A C16A C17A -5(3) . . . . ?
C25A C21A C16A N1 2(3) . . . . ?
C25A C21A C16A C17A -177.9(18) . . . . ?
C16A N1 C1 C15 -4.9(17) . . . . ?
C16A N1 C1 C2 176.4(16) . . . . ?
C16A C17A C18A C19A 0(2) . . . . ?
C16A C21A C25A C27A 94(2) . . . . ?
C16A C21A C25A C26A -139.5(17) . . . . ?
P2A P3A C40A N4A 50.6(18) . . . . ?
P2A P3A C40A N5A -135.7(14) . . . . ?
P4A P3A C40A N4A 133.9(16) . . . . ?
P4A P3A C40A N5A -52.4(16) . . . . ?
N4A C42A C41A N5A -0.3(17) . . . . ?
N4A C42A C41A C46A 176.7(16) . . . . ?
C42A N4A C40A P3A 175.6(16) . . . . ?
C42A N4A C40A N5A 1.0(19) . . . . ?
C41A N5A C43A C45A 62.4(17) . . . . ?
C41A N5A C43A C44A -66.1(16) . . . . ?
C41A N5A C40A P3A -176.0(14) . . . . ?
C41A N5A C40A N4A -1.2(17) . . . . ?
C47A C42A C41A N5A 180(2) . . . . ?
C47A C42A C41A C46A -3(3) . . . . ?
C43A N5A C41A C42A -178.6(13) . . . . ?
C43A N5A C41A C46A 4(2) . . . . ?
C43A N5A C40A P3A 4(2) . . . . ?
C43A N5A C40A N4A 178.4(14) . . . . ?
C40A N4A C42A C41A 0(2) . . . . ?
C40A N4A C42A C47A 179(2) . . . . ?
C40A N5A C41A C42A 1.0(16) . . . . ?
C40A N5A C41A C46A -176.3(15) . . . . ?
C40A N5A C43A C45A -117.2(15) . . . . ?
C40A N5A C43A C44A 114.3(15) . . . . ?

_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 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.676
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.695(6)
2 0.305(6)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_kt004_mp
_database_code_depnum_ccdc_archive 'CCDC 2392020'
loop_
_audit_author_name
_audit_author_address
'Karolina Trabitsch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(PHDI)Co(CN)(η3-P4Cy2)]'
_chemical_formula_moiety         'C51 H64 Co N3 P4, C4 H10 O'
_chemical_formula_sum            'C55 H74 Co N3 O P4'
_chemical_formula_weight         975.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H72 Co N3 P4 O1 '
_chemical_oxdiff_usercomment     'from Et2O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0159 0.0077 '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 -0.9340 3.0555 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0271 0.0147 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0440 0.0271 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2712 0.3600 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9323(5)
_cell_length_b                   15.6792(4)
_cell_length_c                   21.1165(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.501(3)
_cell_angle_gamma                90
_cell_volume                     5216.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7593
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      62.5130
_cell_measurement_theta_min      3.2440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 8 7 0.0536
-9 -8 7 0.0147
-9 6 9 0.0470
-7 -9 6 0.0164
-6 -1 -10 0.1999
5 0 10 0.0530
6 -4 8 0.0425
-3 0 -12 0.2032
10 6 -8 0.0327
8 -7 -8 0.0134
-7 -9 6 0.0164

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethylether'
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.063
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
-8.2936 7.8522 6.9060 0.8741 -0.3604 -0.3258
-8.5775 -7.6848 6.6128 0.4297 0.9029 0.0091
-9.1795 6.4965 8.6018 0.9412 -0.2256 -0.2513
-6.9782 -9.0035 5.6722 0.2818 0.9552 0.0905
-5.5573 -1.3507 -9.9105 -0.1632 0.3460 -0.9239
5.1905 0.2615 10.3950 0.1675 -0.2469 0.9545
6.3576 -3.6048 8.2456 -0.0801 0.0308 0.9963
-2.9691 0.1714 -12.3311 -0.3321 0.1394 -0.9329
10.2400 5.5980 -7.6270 -0.6054 -0.7908 0.0904
8.4158 -7.3843 -8.1085 -0.9125 0.3228 0.2513
-7.3643 -8.6584 6.2408 0.3314 0.9391 0.0905

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        56.650
_diffrn_reflns_theta_max         62.661
_diffrn_reflns_theta_min         2.601
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  30.00   1.00   10.00    --    0.00 -77.00   0.00   51
  2  ω    -21.00  30.00   1.00   10.00    --    0.00 -77.00 150.00   51
  3  ω    103.00 152.00   1.00   40.00    --   80.61  77.00 -30.00   49
  4  ω     11.00  87.00   1.00   40.00    --   80.61 -57.00 -60.00   76
  5  ω      9.00 111.00   1.00   40.00    --   80.61 -77.00-120.00  102
  6  ω     52.00 156.00   1.00   40.00    --   80.61  19.00 -30.00  104
  7  ω     -5.00  76.00   1.00   10.00    --    0.00  19.00 -30.00   81
  8  ω    -22.00  71.00   1.00   10.00    --    0.00  38.00-150.00   93
  9  ω     57.00 149.00   1.00   40.00    --   80.61  57.00-150.00   92
 10  ω     58.00 119.00   1.00   40.00    --   80.61  38.00  90.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0461840000
_diffrn_orient_matrix_UB_12      0.0287190000
_diffrn_orient_matrix_UB_13      0.0384489000
_diffrn_orient_matrix_UB_21      -0.0359736000
_diffrn_orient_matrix_UB_22      -0.0805803000
_diffrn_orient_matrix_UB_23      -0.0037620000
_diffrn_orient_matrix_UB_31      0.0661312000
_diffrn_orient_matrix_UB_32      -0.0238841000
_diffrn_orient_matrix_UB_33      0.0593990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8107
_reflns_number_total             11008
_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 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11008
_refine_ls_number_restraints     222
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.9249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C44 \\sim C57 \\sim
C58 \\sim C59 \\sim C61 \\sim C60: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.08 within 1.7A
3. Rigid body (RIGU) restrains
 C47, C48, C49, C50, C51, C52, C44, C57, C58, C59, C61, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C61)=Sof(H61)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=1-FVAR(1)
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C34(H34), C37(H37), C40(H40), C47(H47), C61(H61)
5.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,
 H46B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C44(H44A,H44B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.51873(2) 0.32465(2) 0.76534(2) 0.02002(10) Uani 1 1 d . . . . .
P1 P 0.40104(4) 0.27319(5) 0.67638(3) 0.02799(16) Uani 1 1 d . . . . .
P2 P 0.40662(4) 0.40733(4) 0.70658(3) 0.02630(16) Uani 1 1 d . . . . .
P3 P 0.51942(4) 0.41931(4) 0.67982(3) 0.02280(15) Uani 1 1 d . . . . .
P4 P 0.45238(4) 0.32459(4) 0.60407(3) 0.02392(15) Uani 1 1 d . . . . .
N1 N 0.50005(13) 0.26362(13) 0.83743(10) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.59227(12) 0.38820(13) 0.84159(10) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.64785(14) 0.20313(14) 0.74269(11) 0.0284(5) Uani 1 1 d . . . . .
C1 C 0.55122(15) 0.28254(16) 0.90048(12) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.60609(15) 0.35574(16) 0.90292(12) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.59858(16) 0.24826(16) 0.75009(12) 0.0236(5) Uani 1 1 d . . . . .
C4 C 0.66645(15) 0.38639(16) 0.96886(12) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.72022(16) 0.45747(17) 0.97603(12) 0.0258(6) Uani 1 1 d . . . . .
H5 H 0.718580 0.487507 0.936494 0.031 Uiso 1 1 calc R U . . .
C6 C 0.77478(17) 0.48430(18) 1.03864(13) 0.0290(6) Uani 1 1 d . . . . .
H6 H 0.809990 0.532552 1.041886 0.035 Uiso 1 1 calc R U . . .
C7 C 0.77885(17) 0.44150(17) 1.09708(13) 0.0278(6) Uani 1 1 d . . . . .
H7 H 0.816324 0.460418 1.140425 0.033 Uiso 1 1 calc R U . . .
C8 C 0.72841(16) 0.37173(17) 1.09181(13) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.731302 0.342736 1.132105 0.031 Uiso 1 1 calc R U . . .
C9 C 0.67237(15) 0.34155(16) 1.02858(12) 0.0221(5) Uani 1 1 d . . . . .
C10 C 0.62090(16) 0.26540(16) 1.02546(13) 0.0248(6) Uani 1 1 d . . . . .
C11 C 0.6342(2) 0.2172(2) 1.08453(14) 0.0418(8) Uani 1 1 d . . . . .
H11 H 0.678880 0.232895 1.125542 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5846(2) 0.1480(2) 1.08480(15) 0.0481(9) Uani 1 1 d . . . . .
H12 H 0.595706 0.115901 1.125307 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5187(2) 0.1254(2) 1.02593(14) 0.0415(8) Uani 1 1 d . . . . .
H13 H 0.482007 0.079684 1.026306 0.050 Uiso 1 1 calc R U . . .
C14 C 0.50619(18) 0.16941(18) 0.96651(14) 0.0325(6) Uani 1 1 d . . . . .
H14 H 0.461347 0.152462 0.926010 0.039 Uiso 1 1 calc R U . . .
C15 C 0.55772(16) 0.23851(16) 0.96401(12) 0.0228(5) Uani 1 1 d . . . . .
C16 C 0.62480(15) 0.46933(15) 0.83001(11) 0.0192(5) Uani 1 1 d . . . . .
C17 C 0.58028(16) 0.54363(16) 0.83398(12) 0.0231(5) Uani 1 1 d . . . . .
C18 C 0.60913(17) 0.62078(17) 0.81860(13) 0.0297(6) Uani 1 1 d . . . . .
H18 H 0.580009 0.671765 0.820934 0.036 Uiso 1 1 calc R U . . .
C19 C 0.67911(18) 0.62531(18) 0.79998(15) 0.0348(7) Uani 1 1 d . . . . .
H19 H 0.697557 0.678899 0.789548 0.042 Uiso 1 1 calc R U . . .
C20 C 0.72212(17) 0.55203(17) 0.79657(13) 0.0284(6) Uani 1 1 d . . . . .
H20 H 0.770249 0.555724 0.783758 0.034 Uiso 1 1 calc R U . . .
C21 C 0.69656(15) 0.47267(16) 0.81150(12) 0.0221(5) Uani 1 1 d . . . . .
C22 C 0.50398(16) 0.54314(18) 0.85617(13) 0.0285(6) Uani 1 1 d . . . . .
H22 H 0.483463 0.482958 0.853566 0.034 Uiso 1 1 calc R U . . .
C23 C 0.52830(19) 0.5731(2) 0.92987(14) 0.0390(7) Uani 1 1 d . . . . .
H23A H 0.573021 0.536095 0.959934 0.058 Uiso 1 1 calc R U . . .
H23B H 0.478427 0.570372 0.942872 0.058 Uiso 1 1 calc R U . . .
H23C H 0.549029 0.631953 0.933984 0.058 Uiso 1 1 calc R U . . .
C24 C 0.43025(18) 0.5974(2) 0.81036(15) 0.0391(7) Uani 1 1 d . . . . .
H24A H 0.415963 0.580211 0.762829 0.059 Uiso 1 1 calc R U . . .
H24B H 0.446700 0.657662 0.815572 0.059 Uiso 1 1 calc R U . . .
H24C H 0.380792 0.589091 0.823285 0.059 Uiso 1 1 calc R U . . .
C25 C 0.74838(16) 0.39390(17) 0.81005(13) 0.0251(6) Uani 1 1 d . . . . .
H25 H 0.717049 0.342933 0.817104 0.030 Uiso 1 1 calc R U . . .
C26 C 0.83536(17) 0.3954(2) 0.86746(15) 0.0375(7) Uani 1 1 d . . . . .
H26A H 0.865920 0.342653 0.866498 0.056 Uiso 1 1 calc R U . . .
H26B H 0.828145 0.400170 0.911301 0.056 Uiso 1 1 calc R U . . .
H26C H 0.867854 0.444420 0.861438 0.056 Uiso 1 1 calc R U . . .
C27 C 0.75895(18) 0.38308(19) 0.74175(14) 0.0346(7) Uani 1 1 d . . . . .
H27A H 0.791808 0.430993 0.734454 0.052 Uiso 1 1 calc R U . . .
H27B H 0.702935 0.381749 0.705124 0.052 Uiso 1 1 calc R U . . .
H27C H 0.788884 0.329571 0.741820 0.052 Uiso 1 1 calc R U . . .
C28 C 0.43160(15) 0.20264(16) 0.82134(12) 0.0206(5) Uani 1 1 d . . . . .
C29 C 0.44404(15) 0.11704(16) 0.80688(12) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.37480(16) 0.06199(17) 0.79137(12) 0.0252(6) Uani 1 1 d . . . . .
H30 H 0.381621 0.003892 0.781650 0.030 Uiso 1 1 calc R U . . .
C31 C 0.29657(17) 0.08955(17) 0.78973(13) 0.0269(6) Uani 1 1 d . . . . .
H31 H 0.250768 0.050453 0.779998 0.032 Uiso 1 1 calc R U . . .
C32 C 0.28526(16) 0.17448(17) 0.80236(13) 0.0271(6) Uani 1 1 d . . . . .
H32 H 0.230970 0.193401 0.800040 0.033 Uiso 1 1 calc R U . . .
C33 C 0.35191(16) 0.23276(16) 0.81841(12) 0.0227(5) Uani 1 1 d . . . . .
C34 C 0.33754(17) 0.32457(16) 0.83531(13) 0.0262(6) Uani 1 1 d . . . . .
H34 H 0.385870 0.359764 0.833400 0.031 Uiso 1 1 calc R U . . .
C35 C 0.25546(17) 0.36223(19) 0.78502(14) 0.0348(7) Uani 1 1 d . . . . .
H35A H 0.254696 0.356149 0.738607 0.052 Uiso 1 1 calc R U . . .
H35B H 0.252136 0.422804 0.795217 0.052 Uiso 1 1 calc R U . . .
H35C H 0.206817 0.331947 0.788916 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3371(2) 0.33066(19) 0.90759(14) 0.0400(7) Uani 1 1 d . . . . .
H36A H 0.288419 0.299006 0.910089 0.060 Uiso 1 1 calc R U . . .
H36B H 0.332846 0.390628 0.919046 0.060 Uiso 1 1 calc R U . . .
H36C H 0.389745 0.306256 0.939876 0.060 Uiso 1 1 calc R U . . .
C37 C 0.52849(16) 0.08124(16) 0.80975(13) 0.0250(6) Uani 1 1 d . . . . .
H37 H 0.570426 0.129085 0.820739 0.030 Uiso 1 1 calc R U . . .
C38 C 0.52078(18) 0.04427(19) 0.74067(14) 0.0345(7) Uani 1 1 d . . . . .
H38A H 0.577184 0.028121 0.741776 0.052 Uiso 1 1 calc R U . . .
H38B H 0.496149 0.087198 0.705141 0.052 Uiso 1 1 calc R U . . .
H38C H 0.484078 -0.006172 0.730850 0.052 Uiso 1 1 calc R U . . .
C39 C 0.56226(18) 0.01322(18) 0.86521(15) 0.0357(7) Uani 1 1 d . . . . .
H39A H 0.521577 -0.033937 0.855851 0.054 Uiso 1 1 calc R U . . .
H39B H 0.569982 0.038309 0.909595 0.054 Uiso 1 1 calc R U . . .
H39C H 0.616829 -0.008249 0.865684 0.054 Uiso 1 1 calc R U . . .
C40 C 0.37007(16) 0.37036(16) 0.52861(12) 0.0240(5) Uani 1 1 d . . . . .
H40 H 0.331835 0.404954 0.545115 0.029 Uiso 1 1 calc R U . . .
C41 C 0.40670(17) 0.43134(18) 0.48920(13) 0.0301(6) Uani 1 1 d . . . . .
H41A H 0.437193 0.478526 0.519443 0.036 Uiso 1 1 calc R U . . .
H41B H 0.447886 0.400224 0.474471 0.036 Uiso 1 1 calc R U . . .
C42 C 0.33614(18) 0.46787(19) 0.42695(14) 0.0357(7) Uani 1 1 d . . . . .
H42A H 0.299791 0.505795 0.442153 0.043 Uiso 1 1 calc R U . . .
H42B H 0.361663 0.502587 0.400236 0.043 Uiso 1 1 calc R U . . .
C43 C 0.28165(18) 0.3980(2) 0.38178(13) 0.0356(7) Uani 1 1 d . . . . .
H43A H 0.234786 0.424244 0.343598 0.043 Uiso 1 1 calc R U . . .
H43B H 0.316521 0.363879 0.362366 0.043 Uiso 1 1 calc R U . . .
C45 C 0.24495(17) 0.33983(19) 0.42163(13) 0.0334(7) Uani 1 1 d . . . . .
H45A H 0.211618 0.293844 0.391490 0.040 Uiso 1 1 calc R U . . .
H45B H 0.206225 0.372926 0.437808 0.040 Uiso 1 1 calc R U . . .
C46 C 0.31541(17) 0.30065(18) 0.48241(13) 0.0308(6) Uani 1 1 d . . . . .
H46A H 0.351423 0.263726 0.466079 0.037 Uiso 1 1 calc R U . . .
H46B H 0.290115 0.264766 0.508622 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5184(6) 0.2468(7) 0.5867(3) 0.0315(15) Uani 0.617(6) 1 d . U P A 1
H47 H 0.567478 0.238206 0.630479 0.038 Uiso 0.617(6) 1 calc R U P A 1
C48 C 0.4719(4) 0.1584(4) 0.5692(3) 0.0334(14) Uani 0.617(6) 1 d . U P A 1
H48A H 0.444944 0.145265 0.602557 0.040 Uiso 0.617(6) 1 calc R U P A 1
H48B H 0.426866 0.160598 0.523330 0.040 Uiso 0.617(6) 1 calc R U P A 1
C49 C 0.5362(4) 0.0894(4) 0.5715(3) 0.0521(16) Uani 0.617(6) 1 d . U P A 1
H49A H 0.577340 0.083247 0.618729 0.063 Uiso 0.617(6) 1 calc R U P A 1
H49B H 0.506438 0.034220 0.557510 0.063 Uiso 0.617(6) 1 calc R U P A 1
C50 C 0.5835(6) 0.1108(6) 0.5248(5) 0.065(2) Uani 0.617(6) 1 d . U P A 1
H50A H 0.629063 0.068152 0.531909 0.077 Uiso 0.617(6) 1 calc R U P A 1
H50B H 0.543681 0.105707 0.477031 0.077 Uiso 0.617(6) 1 calc R U P A 1
C51 C 0.6221(5) 0.1976(5) 0.5349(4) 0.0532(18) Uani 0.617(6) 1 d . U P A 1
H51A H 0.644712 0.209079 0.498576 0.064 Uiso 0.617(6) 1 calc R U P A 1
H51B H 0.670255 0.199567 0.579120 0.064 Uiso 0.617(6) 1 calc R U P A 1
C52 C 0.5572(3) 0.2678(4) 0.5335(3) 0.0404(14) Uani 0.617(6) 1 d . U P A 1
H52A H 0.585826 0.323990 0.543611 0.048 Uiso 0.617(6) 1 calc R U P A 1
H52B H 0.511964 0.270653 0.487680 0.048 Uiso 0.617(6) 1 calc R U P A 1
O1 O 0.14060(15) 0.19317(16) 0.88756(12) 0.0537(6) Uani 1 1 d . . . . .
C53 C 0.2602(3) 0.1152(3) 0.9618(2) 0.0758(13) Uani 1 1 d . . . . .
H53A H 0.291627 0.130829 0.932711 0.114 Uiso 1 1 calc R U . . .
H53B H 0.278408 0.058653 0.981497 0.114 Uiso 1 1 calc R U . . .
H53C H 0.271512 0.157224 0.998453 0.114 Uiso 1 1 calc R U . . .
C54 C 0.1670(3) 0.1136(3) 0.92018(19) 0.0634(11) Uani 1 1 d . . . . .
H54A H 0.154763 0.067893 0.885558 0.076 Uiso 1 1 calc R U . . .
H54B H 0.134913 0.101088 0.949987 0.076 Uiso 1 1 calc R U . . .
C55 C 0.0515(2) 0.1982(3) 0.85287(19) 0.0624(11) Uani 1 1 d . . . . .
H55A H 0.022470 0.191627 0.885606 0.075 Uiso 1 1 calc R U . . .
H55B H 0.032214 0.151776 0.818834 0.075 Uiso 1 1 calc R U . . .
C56 C 0.0301(3) 0.2830(3) 0.8181(2) 0.0792(13) Uani 1 1 d . . . . .
H56A H 0.056957 0.287978 0.784315 0.119 Uiso 1 1 calc R U . . .
H56B H 0.050950 0.328621 0.851923 0.119 Uiso 1 1 calc R U . . .
H56C H -0.031600 0.287974 0.795417 0.119 Uiso 1 1 calc R U . . .
C44 C 0.6037(6) 0.2912(7) 0.5776(5) 0.051(2) Uani 0.383(6) 1 d . U P A 2
H44A H 0.597759 0.347149 0.554525 0.061 Uiso 0.383(6) 1 calc R U P A 2
H44B H 0.632553 0.300978 0.627065 0.061 Uiso 0.383(6) 1 calc R U P A 2
C57 C 0.6369(10) 0.1398(9) 0.5556(7) 0.092(4) Uani 0.383(6) 1 d . U P A 2
H57A H 0.662550 0.109602 0.526648 0.110 Uiso 0.383(6) 1 calc R U P A 2
H57B H 0.667219 0.119973 0.602797 0.110 Uiso 0.383(6) 1 calc R U P A 2
C58 C 0.6577(9) 0.2350(9) 0.5537(7) 0.069(3) Uani 0.383(6) 1 d . U P A 2
H58A H 0.718001 0.244493 0.582580 0.083 Uiso 0.383(6) 1 calc R U P A 2
H58B H 0.650246 0.250878 0.506456 0.083 Uiso 0.383(6) 1 calc R U P A 2
C59 C 0.5003(10) 0.1660(10) 0.5597(9) 0.074(4) Uani 0.383(6) 1 d . U P A 2
H59A H 0.440128 0.157550 0.530016 0.088 Uiso 0.383(6) 1 calc R U P A 2
H59B H 0.506236 0.145894 0.605701 0.088 Uiso 0.383(6) 1 calc R U P A 2
C61 C 0.5157(11) 0.2552(11) 0.5644(7) 0.043(3) Uani 0.383(6) 1 d . U P A 2
H61 H 0.486964 0.271307 0.515411 0.051 Uiso 0.383(6) 1 calc R U P A 2
C60 C 0.5503(10) 0.1105(10) 0.5354(10) 0.082(4) Uani 0.383(6) 1 d . U P A 2
H60A H 0.524754 0.107482 0.485084 0.098 Uiso 0.383(6) 1 calc R U P A 2
H60B H 0.549877 0.052389 0.553503 0.098 Uiso 0.383(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P1 2.3253(8) . ?
Co1 P2 2.2576(8) . ?
Co1 P3 2.3410(7) . ?
Co1 N1 1.9199(19) . ?
Co1 N2 1.915(2) . ?
Co1 C3 1.920(3) . ?
P1 P2 2.1897(10) . ?
P1 P4 2.1703(9) . ?
P2 P3 2.1893(9) . ?
P3 P4 2.1730(9) . ?
P4 C40 1.835(3) . ?
P4 C47 1.781(11) . ?
P4 C61 1.923(16) . ?
N1 C1 1.329(3) . ?
N1 C28 1.444(3) . ?
N2 C2 1.330(3) . ?
N2 C16 1.442(3) . ?
N3 C3 1.148(3) . ?
C1 C2 1.466(3) . ?
C1 C15 1.477(3) . ?
C2 C4 1.474(3) . ?
C4 C5 1.412(3) . ?
C4 C9 1.415(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.407(3) . ?
C9 C10 1.465(3) . ?
C10 C11 1.404(3) . ?
C10 C15 1.410(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(3) . ?
C16 C17 1.407(3) . ?
C16 C21 1.407(3) . ?
C17 C18 1.387(3) . ?
C17 C22 1.527(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 C25 1.522(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.530(4) . ?
C22 C24 1.527(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.527(4) . ?
C25 C27 1.526(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.409(3) . ?
C28 C33 1.409(3) . ?
C29 C30 1.395(3) . ?
C29 C37 1.517(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(3) . ?
C33 C34 1.524(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.525(4) . ?
C34 C36 1.532(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.530(4) . ?
C37 C39 1.531(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.539(3) . ?
C40 C46 1.530(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.527(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.522(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.520(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.525(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C47 C48 1.570(12) . ?
C47 C52 1.531(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.524(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.491(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.549(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O1 C54 1.416(4) . ?
O1 C55 1.417(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.499(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.498(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C58 1.486(14) . ?
C44 C61 1.519(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.54(2) . ?
C57 C60 1.44(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C61 1.42(2) . ?
C59 C60 1.435(19) . ?
C61 H61 1.0000 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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
P1 Co1 P3 80.90(2) . . ?
P2 Co1 P1 57.06(3) . . ?
P2 Co1 P3 56.83(2) . . ?
N1 Co1 P1 97.25(6) . . ?
N1 Co1 P2 111.86(6) . . ?
N1 Co1 P3 167.57(6) . . ?
N2 Co1 P1 163.86(6) . . ?
N2 Co1 P2 108.66(6) . . ?
N2 Co1 P3 97.65(6) . . ?
N2 Co1 N1 80.68(8) . . ?
N2 Co1 C3 100.65(10) . . ?
C3 Co1 P1 95.49(8) . . ?
C3 Co1 P2 140.18(7) . . ?
C3 Co1 P3 93.62(7) . . ?
C3 Co1 N1 98.79(9) . . ?
P2 P1 Co1 59.92(3) . . ?
P4 P1 Co1 89.65(3) . . ?
P4 P1 P2 82.10(3) . . ?
P1 P2 Co1 63.02(3) . . ?
P3 P2 Co1 63.51(3) . . ?
P3 P2 P1 87.47(3) . . ?
P2 P3 Co1 59.67(2) . . ?
P4 P3 Co1 89.18(3) . . ?
P4 P3 P2 82.04(3) . . ?
P1 P4 P3 88.38(3) . . ?
C40 P4 P1 112.55(8) . . ?
C40 P4 P3 113.42(9) . . ?
C40 P4 C61 102.1(4) . . ?
C47 P4 P1 109.5(3) . . ?
C47 P4 P3 114.9(3) . . ?
C47 P4 C40 115.0(2) . . ?
C61 P4 P1 121.9(5) . . ?
C61 P4 P3 118.9(5) . . ?
C1 N1 Co1 116.53(15) . . ?
C1 N1 C28 123.79(19) . . ?
C28 N1 Co1 119.66(15) . . ?
C2 N2 Co1 116.59(16) . . ?
C2 N2 C16 124.1(2) . . ?
C16 N2 Co1 119.18(15) . . ?
N1 C1 C2 112.5(2) . . ?
N1 C1 C15 127.6(2) . . ?
C2 C1 C15 119.9(2) . . ?
N2 C2 C1 112.5(2) . . ?
N2 C2 C4 127.5(2) . . ?
C1 C2 C4 120.0(2) . . ?
N3 C3 Co1 178.2(2) . . ?
C5 C4 C2 123.7(2) . . ?
C5 C4 C9 117.7(2) . . ?
C9 C4 C2 118.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 121.2(2) . . ?
C8 C9 C4 118.8(2) . . ?
C8 C9 C10 120.0(2) . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 C15 118.5(2) . . ?
C15 C10 C9 121.5(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C1 118.4(2) . . ?
C14 C15 C1 123.7(2) . . ?
C14 C15 C10 117.9(2) . . ?
C17 C16 N2 118.3(2) . . ?
C17 C16 C21 121.5(2) . . ?
C21 C16 N2 120.2(2) . . ?
C16 C17 C22 123.1(2) . . ?
C18 C17 C16 117.8(2) . . ?
C18 C17 C22 119.1(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C25 122.6(2) . . ?
C20 C21 C16 117.9(2) . . ?
C20 C21 C25 119.5(2) . . ?
C17 C22 H22 107.7 . . ?
C17 C22 C23 111.6(2) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 C17 112.9(2) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 109.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 111.5(2) . . ?
C21 C25 C27 112.2(2) . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C27 C25 C26 109.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 120.7(2) . . ?
C29 C28 C33 121.8(2) . . ?
C33 C28 N1 117.5(2) . . ?
C28 C29 C37 123.9(2) . . ?
C30 C29 C28 117.4(2) . . ?
C30 C29 C37 118.6(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(2) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(2) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C34 122.6(2) . . ?
C32 C33 C28 117.9(2) . . ?
C32 C33 C34 119.5(2) . . ?
C33 C34 H34 108.0 . . ?
C33 C34 C35 112.7(2) . . ?
C33 C34 C36 110.6(2) . . ?
C35 C34 H34 108.0 . . ?
C35 C34 C36 109.5(2) . . ?
C36 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37 108.1 . . ?
C29 C37 C38 110.6(2) . . ?
C29 C37 C39 111.7(2) . . ?
C38 C37 H37 108.1 . . ?
C38 C37 C39 110.0(2) . . ?
C39 C37 H37 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P4 C40 H40 107.0 . . ?
C41 C40 P4 112.58(18) . . ?
C41 C40 H40 107.0 . . ?
C46 C40 P4 111.32(18) . . ?
C46 C40 H40 107.0 . . ?
C46 C40 C41 111.6(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 C40 110.8(2) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 111.9(2) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C45 C43 C42 111.2(2) . . ?
C45 C43 H43A 109.4 . . ?
C45 C43 H43B 109.4 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 C46 110.8(2) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C45 C46 C40 110.6(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
P4 C47 H47 105.9 . . ?
C48 C47 P4 110.7(6) . . ?
C48 C47 H47 105.9 . . ?
C52 C47 P4 118.3(6) . . ?
C52 C47 H47 105.9 . . ?
C52 C47 C48 109.3(6) . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 C47 109.1(6) . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 C48 111.3(6) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C49 114.7(7) . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C50 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C50 C51 C52 112.0(6) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C47 C52 C51 109.0(6) . . ?
C47 C52 H52A 109.9 . . ?
C47 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 O1 C55 112.7(3) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
O1 C54 C53 110.3(3) . . ?
O1 C54 H54A 109.6 . . ?
O1 C54 H54B 109.6 . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
O1 C55 H55A 109.9 . . ?
O1 C55 H55B 109.9 . . ?
O1 C55 C56 108.9(3) . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H44A C44 H44B 107.7 . . ?
C58 C44 H44A 108.8 . . ?
C58 C44 H44B 108.8 . . ?
C58 C44 C61 113.6(10) . . ?
C61 C44 H44A 108.8 . . ?
C61 C44 H44B 108.8 . . ?
H57A C57 H57B 106.8 . . ?
C58 C57 H57A 107.0 . . ?
C58 C57 H57B 107.0 . . ?
C60 C57 H57A 107.0 . . ?
C60 C57 H57B 107.0 . . ?
C60 C57 C58 121.3(12) . . ?
C44 C58 C57 113.1(11) . . ?
C44 C58 H58A 109.0 . . ?
C44 C58 H58B 109.0 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
H59A C59 H59B 106.9 . . ?
C61 C59 H59A 107.3 . . ?
C61 C59 H59B 107.3 . . ?
C61 C59 C60 120.2(14) . . ?
C60 C59 H59A 107.3 . . ?
C60 C59 H59B 107.3 . . ?
P4 C61 H61 99.8 . . ?
C44 C61 P4 112.1(10) . . ?
C44 C61 H61 99.8 . . ?
C59 C61 P4 118.0(11) . . ?
C59 C61 C44 121.5(14) . . ?
C59 C61 H61 99.8 . . ?
C57 C60 H60A 109.3 . . ?
C57 C60 H60B 109.3 . . ?
C59 C60 C57 111.7(13) . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 7.5(3) . . . . ?
Co1 N1 C1 C15 -171.89(19) . . . . ?
Co1 N1 C28 C29 87.6(2) . . . . ?
Co1 N1 C28 C33 -90.2(2) . . . . ?
Co1 N2 C2 C1 -8.6(3) . . . . ?
Co1 N2 C2 C4 172.86(19) . . . . ?
Co1 N2 C16 C17 93.9(2) . . . . ?
Co1 N2 C16 C21 -82.6(2) . . . . ?
P1 P4 C40 C41 161.45(16) . . . . ?
P1 P4 C40 C46 -72.36(18) . . . . ?
P1 P4 C47 C48 49.1(5) . . . . ?
P1 P4 C47 C52 176.4(5) . . . . ?
P3 P4 C40 C41 63.0(2) . . . . ?
P3 P4 C40 C46 -170.78(15) . . . . ?
P3 P4 C47 C48 146.7(4) . . . . ?
P3 P4 C47 C52 -86.0(6) . . . . ?
P4 C40 C41 C42 -179.99(19) . . . . ?
P4 C40 C46 C45 177.49(18) . . . . ?
P4 C47 C48 C49 -166.5(4) . . . . ?
P4 C47 C52 C51 171.5(6) . . . . ?
N1 C1 C2 N2 0.7(3) . . . . ?
N1 C1 C2 C4 179.4(2) . . . . ?
N1 C1 C15 C10 175.5(2) . . . . ?
N1 C1 C15 C14 -2.4(4) . . . . ?
N1 C28 C29 C30 -179.6(2) . . . . ?
N1 C28 C29 C37 2.7(4) . . . . ?
N1 C28 C33 C32 179.5(2) . . . . ?
N1 C28 C33 C34 -3.5(3) . . . . ?
N2 C2 C4 C5 -0.1(4) . . . . ?
N2 C2 C4 C9 -179.0(2) . . . . ?
N2 C16 C17 C18 -176.1(2) . . . . ?
N2 C16 C17 C22 5.7(3) . . . . ?
N2 C16 C21 C20 175.9(2) . . . . ?
N2 C16 C21 C25 -6.6(4) . . . . ?
C1 N1 C28 C29 -94.1(3) . . . . ?
C1 N1 C28 C33 88.0(3) . . . . ?
C1 C2 C4 C5 -178.5(2) . . . . ?
C1 C2 C4 C9 2.6(3) . . . . ?
C2 N2 C16 C17 -82.1(3) . . . . ?
C2 N2 C16 C21 101.4(3) . . . . ?
C2 C1 C15 C10 -3.8(3) . . . . ?
C2 C1 C15 C14 178.3(2) . . . . ?
C2 C4 C5 C6 179.2(2) . . . . ?
C2 C4 C9 C8 -178.5(2) . . . . ?
C2 C4 C9 C10 1.0(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C9 C10 C11 173.5(3) . . . . ?
C4 C9 C10 C15 -6.2(4) . . . . ?
C5 C4 C9 C8 2.6(3) . . . . ?
C5 C4 C9 C10 -178.0(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C4 -1.8(4) . . . . ?
C7 C8 C9 C10 178.7(2) . . . . ?
C8 C9 C10 C11 -7.0(4) . . . . ?
C8 C9 C10 C15 173.2(2) . . . . ?
C9 C4 C5 C6 -1.9(4) . . . . ?
C9 C10 C11 C12 176.5(3) . . . . ?
C9 C10 C15 C1 7.5(4) . . . . ?
C9 C10 C15 C14 -174.5(2) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C10 C15 C1 -172.3(2) . . . . ?
C11 C10 C15 C14 5.8(4) . . . . ?
C11 C12 C13 C14 3.7(5) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C1 174.5(3) . . . . ?
C13 C14 C15 C10 -3.4(4) . . . . ?
C15 C1 C2 N2 -179.9(2) . . . . ?
C15 C1 C2 C4 -1.2(3) . . . . ?
C15 C10 C11 C12 -3.7(5) . . . . ?
C16 N2 C2 C1 167.5(2) . . . . ?
C16 N2 C2 C4 -11.0(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C22 C23 102.1(3) . . . . ?
C16 C17 C22 C24 -134.6(3) . . . . ?
C16 C21 C25 C26 -109.6(3) . . . . ?
C16 C21 C25 C27 126.8(3) . . . . ?
C17 C16 C21 C20 -0.5(4) . . . . ?
C17 C16 C21 C25 177.0(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C17 C22 C23 -76.1(3) . . . . ?
C18 C17 C22 C24 47.1(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C16 0.3(4) . . . . ?
C19 C20 C21 C25 -177.3(2) . . . . ?
C20 C21 C25 C26 67.9(3) . . . . ?
C20 C21 C25 C27 -55.7(3) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C21 C16 C17 C22 -177.9(2) . . . . ?
C22 C17 C18 C19 178.3(3) . . . . ?
C28 N1 C1 C2 -170.8(2) . . . . ?
C28 N1 C1 C15 9.8(4) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C28 C29 C37 C38 -121.3(3) . . . . ?
C28 C29 C37 C39 115.7(3) . . . . ?
C28 C33 C34 C35 136.7(2) . . . . ?
C28 C33 C34 C36 -100.4(3) . . . . ?
C29 C28 C33 C32 1.7(4) . . . . ?
C29 C28 C33 C34 178.7(2) . . . . ?
C29 C30 C31 C32 1.4(4) . . . . ?
C30 C29 C37 C38 61.0(3) . . . . ?
C30 C29 C37 C39 -62.0(3) . . . . ?
C30 C31 C32 C33 -1.6(4) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C31 C32 C33 C34 -177.0(2) . . . . ?
C32 C33 C34 C35 -46.3(3) . . . . ?
C32 C33 C34 C36 76.6(3) . . . . ?
C33 C28 C29 C30 -1.9(3) . . . . ?
C33 C28 C29 C37 -179.6(2) . . . . ?
C37 C29 C30 C31 178.1(2) . . . . ?
C40 P4 C47 C48 -78.8(4) . . . . ?
C40 P4 C47 C52 48.5(7) . . . . ?
C40 C41 C42 C43 -53.8(3) . . . . ?
C41 C40 C46 C45 -55.8(3) . . . . ?
C41 C42 C43 C45 55.7(3) . . . . ?
C42 C43 C45 C46 -57.1(3) . . . . ?
C43 C45 C46 C40 57.1(3) . . . . ?
C46 C40 C41 C42 54.0(3) . . . . ?
C47 P4 C40 C41 -72.2(4) . . . . ?
C47 P4 C40 C46 54.0(4) . . . . ?
C47 C48 C49 C50 -55.3(8) . . . . ?
C48 C47 C52 C51 -60.5(8) . . . . ?
C48 C49 C50 C51 51.7(10) . . . . ?
C49 C50 C51 C52 -51.3(10) . . . . ?
C50 C51 C52 C47 55.4(8) . . . . ?
C52 C47 C48 C49 61.4(8) . . . . ?
C54 O1 C55 C56 -178.1(3) . . . . ?
C55 O1 C54 C53 -174.2(3) . . . . ?
C58 C44 C61 P4 174.2(8) . . . . ?
C58 C44 C61 C59 26.9(17) . . . . ?
C58 C57 C60 C59 -41(2) . . . . ?
C61 P4 C40 C41 -66.2(6) . . . . ?
C61 P4 C40 C46 60.0(6) . . . . ?
C61 C44 C58 C57 -29.8(15) . . . . ?
C61 C59 C60 C57 34(2) . . . . ?
C60 C57 C58 C44 40.4(19) . . . . ?
C60 C59 C61 P4 -175.2(13) . . . . ?
C60 C59 C61 C44 -30(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 1.545
_oxdiff_exptl_absorpt_empirical_full_min 0.643
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_kt026_mp
_database_code_depnum_ccdc_archive 'CCDC 2392023'
loop_
_audit_author_name
_audit_author_address
'Karolina Trabitsch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(PHDI)Co(CN)(η3-P4Ph2)]'
_chemical_formula_moiety         'C51 H52 Co N3 P4, C4 H10 O'
_chemical_formula_sum            'C55 H62 Co N3 O P4'
_chemical_formula_weight         963.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C220 H244 Cl4 Co4 N16 P12 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.9361(2)
_cell_length_b                   15.56370(10)
_cell_length_c                   20.5295(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.8200(10)
_cell_angle_gamma                90
_cell_volume                     5057.99(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5890
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.390
_exptl_absorpt_coefficient_mu    4.170
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -6 -8 0.0700
-7 -7 -1 0.2022
6 8 2 0.0608
8 -4 -10 0.0721
-8 4 11 0.0772
4 4 8 0.0626
-5 0 13 0.0704
-9 -5 2 0.1737
-4 0 13 0.0685
8 -7 -5 0.0612
-8 7 5 0.0804
2 -5 10 0.0295
-1 3 -11 0.0494
7 -6 3 0.0223

_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.094
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
8.0775 -5.6967 -8.1811 0.2745 -0.9221 0.2727
-7.2952 -6.9334 -0.5348 0.0791 -0.2724 -0.9589
5.7202 7.8254 1.9865 -0.1267 0.4322 0.8929
7.8724 -4.4901 -10.1000 0.4582 -0.8410 0.2877
-7.6376 3.8300 10.9088 -0.5433 0.7881 -0.2892
4.1190 4.4945 8.3489 -0.6561 0.3141 0.6862
-4.9240 0.3474 13.2560 -0.8846 0.4205 -0.2018
-9.3529 -5.0421 2.0172 -0.0167 0.0053 -0.9998
-4.2425 -0.4516 13.3120 -0.9270 0.3269 -0.1838
7.9987 -6.8612 -4.6694 -0.0240 -0.9656 0.2591
-8.1365 6.7288 4.6801 0.0239 0.9606 -0.2770
2.0176 -5.2467 9.5351 -0.9226 -0.3831 0.0457
-1.2247 3.4782 -11.0911 0.9791 0.1825 -0.0897
6.6730 -6.3820 3.1395 -0.5824 -0.7613 0.2850

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18778
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.897
_diffrn_reflns_theta_min         3.657
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -33.00   1.00   30.00    --  -40.72 125.00-150.00   39
  2  ω    -49.00 131.00   1.00   30.00    --   40.72   0.00 -60.00  180
  3  ω    113.00 178.00   1.00  120.00    --  104.78  77.00  60.00   65
  4  ω     35.00  71.00   1.00  120.00    --  104.78 -61.00-180.00   36
  5  ω     33.00  63.00   1.00  120.00    --  104.78 -61.00   0.00   30
  6  ω     32.00  80.00   1.00  120.00    --  104.78 -95.00 -90.00   48
  7  ω     80.00 178.00   1.00  120.00    --  104.78  77.00 -60.00   98
  8  ω     45.00 121.00   1.00  120.00    --  104.78 178.00 150.00   76
  9  ω     80.00 178.00   1.00  120.00    --  104.78  77.00   0.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278595000
_diffrn_orient_matrix_UB_12      0.0239048000
_diffrn_orient_matrix_UB_13      -0.0777050000
_diffrn_orient_matrix_UB_21      -0.0419301000
_diffrn_orient_matrix_UB_22      0.0823251000
_diffrn_orient_matrix_UB_23      0.0139888000
_diffrn_orient_matrix_UB_31      0.0833071000
_diffrn_orient_matrix_UB_32      0.0495397000
_diffrn_orient_matrix_UB_33      0.0144257000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8882
_reflns_number_total             9592
_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 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9592
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.4326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C46 \\sim C51 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C46A \\sim C51A
\\sim C50A \\sim C49A \\sim C48A \\sim C47A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02 within 1.7A
3. Others
 Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=
 Sof(H47A)=Sof(C46A)=Sof(C51A)=Sof(H51A)=1-FVAR(1)
 Sof(C46)=Sof(C51)=Sof(H51)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=
 Sof(H49)=Sof(C50)=Sof(H50)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C37(H37), C22(H22), C25(H25), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C01N(H01A,H01B), C01R(H01F,H01G)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C18(H18), C7(H7), C32(H32), C8(H8), C6(H6), C30(H30),
 C31(H31), C14(H14), C43(H43), C5(H5), C41(H41), C45(H45), C44(H44), C13(H13),
 C11(H11), C42(H42), C51(H51), C47(H47), C12(H12), C48(H48), C49(H49), C50(H50),
  C50A(H50A), C49A(H49A), C48A(H48A), C47A(H47A), C51A(H51A)
4.d Fitted hexagon refined as free rotating group:
 C50A(C49A,C48A,C47A,C46A,C51A)
4.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C35(H35A,
 H35B,H35C), C01Q(H01C,H01D,H01E), C01S(H01H,H01I,H01J)
;
_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 0.47766(2) 0.31987(2) 0.23511(2) 0.01670(7) Uani 1 1 d . . . . .
P3 P 0.47967(3) 0.41826(3) 0.32051(2) 0.02238(10) Uani 1 1 d . . . . .
P2 P 0.59517(3) 0.39351(3) 0.29860(2) 0.02335(10) Uani 1 1 d . . . . .
P4 P 0.53161(3) 0.31782(3) 0.39689(2) 0.02337(10) Uani 1 1 d . . . . .
P1 P 0.58597(3) 0.25897(3) 0.32697(2) 0.02619(10) Uani 1 1 d . . . . .
N1 N 0.49637(8) 0.25697(9) 0.16154(7) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.40715(8) 0.38491(9) 0.15720(7) 0.0179(3) Uani 1 1 d . . . . .
N3 N 0.34580(10) 0.20337(10) 0.26075(8) 0.0275(3) Uani 1 1 d . . . . .
O009 O 0.64274(11) 0.67023(12) 0.39747(9) 0.0517(4) Uani 1 1 d . . . . .
C20 C 0.61864(11) 0.05307(11) 0.20963(8) 0.0220(3) Uani 1 1 d . . . . .
H20 H 0.611927 -0.003208 0.221996 0.026 Uiso 1 1 calc R U . . .
C28 C 0.37293(10) 0.46542(11) 0.16967(8) 0.0193(3) Uani 1 1 d . . . . .
C19 C 0.69522(11) 0.07749(12) 0.20554(9) 0.0255(4) Uani 1 1 d . . . . .
H19 H 0.738647 0.037686 0.213755 0.031 Uiso 1 1 calc R U . . .
C21 C 0.55129(10) 0.10993(11) 0.19586(8) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.44656(10) 0.27707(10) 0.09680(8) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.43985(11) 0.23206(11) 0.03190(8) 0.0218(3) Uani 1 1 d . . . . .
C4 C 0.33600(10) 0.38498(11) 0.02699(8) 0.0206(3) Uani 1 1 d . . . . .
C18 C 0.70675(11) 0.16193(12) 0.18906(9) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.758741 0.178620 0.187427 0.030 Uiso 1 1 calc R U . . .
C9 C 0.32881(10) 0.33908(11) -0.03438(9) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.39506(10) 0.24833(11) 0.25210(8) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.39429(10) 0.35271(10) 0.09437(8) 0.0188(3) Uani 1 1 d . . . . .
C16 C 0.56349(10) 0.19499(11) 0.17715(8) 0.0189(3) Uani 1 1 d . . . . .
C17 C 0.64190(11) 0.22225(11) 0.17491(9) 0.0219(3) Uani 1 1 d . . . . .
C10 C 0.37950(11) 0.26169(12) -0.03148(9) 0.0249(4) Uani 1 1 d . . . . .
C29 C 0.42133(10) 0.54009(11) 0.17338(8) 0.0221(3) Uani 1 1 d . . . . .
C37 C 0.50207(11) 0.53982(11) 0.15662(10) 0.0268(4) Uani 1 1 d . . . . .
H37 H 0.523207 0.480667 0.161415 0.032 Uiso 1 1 calc R U . . .
C33 C 0.29594(11) 0.46723(12) 0.18162(9) 0.0243(3) Uani 1 1 d . . . . .
C7 C 0.22301(11) 0.44061(13) -0.10346(9) 0.0299(4) Uani 1 1 d . . . . .
H7 H 0.185381 0.458389 -0.146560 0.036 Uiso 1 1 calc R U . . .
C22 C 0.46805(11) 0.07771(11) 0.19866(9) 0.0234(3) Uani 1 1 d . . . . .
H22 H 0.429142 0.126607 0.189427 0.028 Uiso 1 1 calc R U . . .
C40 C 0.60764(11) 0.34992(11) 0.48044(9) 0.0237(3) Uani 1 1 d . . . . .
C32 C 0.26906(11) 0.54627(12) 0.19777(10) 0.0289(4) Uani 1 1 d . . . . .
H32 H 0.218327 0.549262 0.205618 0.035 Uiso 1 1 calc R U . . .
C8 C 0.27214(11) 0.36887(13) -0.09850(9) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.267688 0.339101 -0.138930 0.033 Uiso 1 1 calc R U . . .
C25 C 0.65691(12) 0.31296(11) 0.15385(10) 0.0271(4) Uani 1 1 d . . . . .
H25 H 0.608910 0.348732 0.152930 0.033 Uiso 1 1 calc R U . . .
C6 C 0.22997(12) 0.48587(13) -0.04414(10) 0.0327(4) Uani 1 1 d . . . . .
H6 H 0.196831 0.534403 -0.047103 0.039 Uiso 1 1 calc R U . . .
C30 C 0.39079(12) 0.61699(12) 0.18997(10) 0.0287(4) Uani 1 1 d . . . . .
H30 H 0.421516 0.667244 0.192731 0.034 Uiso 1 1 calc R U . . .
C23 C 0.42796(12) 0.00932(13) 0.14312(11) 0.0340(4) Uani 1 1 d . . . . .
H23A H 0.464303 -0.039980 0.151702 0.051 Uiso 1 1 calc R U . . .
H23B H 0.420232 0.032306 0.097875 0.051 Uiso 1 1 calc R U . . .
H23C H 0.374191 -0.007257 0.144964 0.051 Uiso 1 1 calc R U . . .
C31 C 0.31556(12) 0.62024(12) 0.20245(10) 0.0319(4) Uani 1 1 d . . . . .
H31 H 0.296558 0.672109 0.213939 0.038 Uiso 1 1 calc R U . . .
C14 C 0.48816(13) 0.15916(13) 0.02903(10) 0.0317(4) Uani 1 1 d . . . . .
H14 H 0.528780 0.139260 0.069980 0.038 Uiso 1 1 calc R U . . .
C43 C 0.71667(12) 0.38569(13) 0.61490(10) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.753097 0.396810 0.660112 0.039 Uiso 1 1 calc R U . . .
C5 C 0.28596(12) 0.45950(12) 0.01975(9) 0.0302(4) Uani 1 1 d . . . . .
H5 H 0.290902 0.491705 0.059168 0.036 Uiso 1 1 calc R U . . .
C39 C 0.48488(14) 0.56838(15) 0.08128(11) 0.0398(5) Uani 1 1 d . . . . .
H39A H 0.443278 0.531310 0.049899 0.060 Uiso 1 1 calc R U . . .
H39B H 0.536235 0.565252 0.071571 0.060 Uiso 1 1 calc R U . . .
H39C H 0.464390 0.626428 0.075227 0.060 Uiso 1 1 calc R U . . .
C41 C 0.69018(13) 0.32148(14) 0.50238(11) 0.0369(5) Uani 1 1 d . . . . .
H41 H 0.709448 0.290688 0.472165 0.044 Uiso 1 1 calc R U . . .
C45 C 0.58002(12) 0.39762(13) 0.52548(10) 0.0313(4) Uani 1 1 d . . . . .
H45 H 0.524661 0.417534 0.510660 0.038 Uiso 1 1 calc R U . . .
C27 C 0.73738(12) 0.35280(13) 0.20566(11) 0.0338(4) Uani 1 1 d . . . . .
H27A H 0.735512 0.349904 0.251806 0.051 Uiso 1 1 calc R U . . .
H27B H 0.741365 0.411745 0.193416 0.051 Uiso 1 1 calc R U . . .
H27C H 0.785718 0.321731 0.204268 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4515(2) 0.26084(18) 0.42032(13) 0.0279(7) Uani 0.855(4) 1 d . U P A 1
C44 C 0.63480(13) 0.41558(14) 0.59242(10) 0.0343(4) Uani 1 1 d . . . . .
H44 H 0.616203 0.447924 0.622257 0.041 Uiso 1 1 calc R U . . .
C26 C 0.66145(15) 0.31307(14) 0.08044(11) 0.0384(5) Uani 1 1 d . . . . .
H26A H 0.708979 0.279443 0.080456 0.058 Uiso 1 1 calc R U . . .
H26B H 0.667722 0.370993 0.066949 0.058 Uiso 1 1 calc R U . . .
H26C H 0.610488 0.288841 0.048029 0.058 Uiso 1 1 calc R U . . .
C38 C 0.57155(12) 0.59620(13) 0.20608(11) 0.0360(4) Uani 1 1 d . . . . .
H38A H 0.554557 0.655354 0.199235 0.054 Uiso 1 1 calc R U . . .
H38B H 0.622746 0.588641 0.196679 0.054 Uiso 1 1 calc R U . . .
H38C H 0.581003 0.579997 0.253375 0.054 Uiso 1 1 calc R U . . .
C34 C 0.24068(12) 0.38822(13) 0.17458(11) 0.0332(4) Uani 1 1 d . . . . .
H34 H 0.271616 0.338315 0.166975 0.040 Uiso 1 1 calc R U . . .
C13 C 0.47719(15) 0.11676(14) -0.03210(11) 0.0413(5) Uani 1 1 d . . . . .
H13 H 0.510494 0.069362 -0.032395 0.050 Uiso 1 1 calc R U . . .
C24 C 0.47925(12) 0.04276(12) 0.27119(10) 0.0314(4) Uani 1 1 d . . . . .
H24A H 0.424928 0.029458 0.273436 0.047 Uiso 1 1 calc R U . . .
H24B H 0.506663 0.085261 0.305725 0.047 Uiso 1 1 calc R U . . .
H24C H 0.513191 -0.008330 0.279862 0.047 Uiso 1 1 calc R U . . .
C11 C 0.36924(16) 0.21628(17) -0.09287(11) 0.0489(6) Uani 1 1 d . . . . .
H11 H 0.329269 0.235261 -0.134511 0.059 Uiso 1 1 calc R U . . .
C36 C 0.22142(15) 0.37245(16) 0.24081(14) 0.0458(6) Uani 1 1 d . . . . .
H36A H 0.190059 0.420151 0.248765 0.069 Uiso 1 1 calc R U . . .
H36B H 0.273399 0.366422 0.279703 0.069 Uiso 1 1 calc R U . . .
H36C H 0.188685 0.320848 0.235618 0.069 Uiso 1 1 calc R U . . .
C42 C 0.74432(13) 0.33906(16) 0.56982(11) 0.0426(5) Uani 1 1 d . . . . .
H42 H 0.799722 0.319258 0.584778 0.051 Uiso 1 1 calc R U . . .
C51 C 0.37499(16) 0.30067(19) 0.41194(13) 0.0342(6) Uani 0.855(4) 1 d . U P A 1
H51 H 0.364687 0.356142 0.394070 0.041 Uiso 0.855(4) 1 calc R U P A 1
C47 C 0.4670(2) 0.17844(18) 0.44711(15) 0.0413(7) Uani 0.855(4) 1 d . U P A 1
H47 H 0.518044 0.151413 0.453064 0.050 Uiso 0.855(4) 1 calc R U P A 1
C12 C 0.41609(18) 0.14497(18) -0.09356(12) 0.0566(7) Uani 1 1 d . . . . .
H12 H 0.407071 0.115506 -0.135000 0.068 Uiso 1 1 calc R U . . .
C35 C 0.15719(14) 0.39551(17) 0.11205(14) 0.0502(6) Uani 1 1 d . . . . .
H35A H 0.124539 0.344183 0.108709 0.075 Uiso 1 1 calc R U . . .
H35B H 0.169147 0.402732 0.070041 0.075 Uiso 1 1 calc R U . . .
H35C H 0.125826 0.444147 0.118408 0.075 Uiso 1 1 calc R U . . .
C48 C 0.4050(3) 0.1366(3) 0.4650(2) 0.0553(10) Uani 0.855(4) 1 d . U P A 1
H48 H 0.414955 0.081208 0.483032 0.066 Uiso 0.855(4) 1 calc R U P A 1
C01N C 0.55900(17) 0.7018(2) 0.37732(14) 0.0586(7) Uani 1 1 d . . . . .
H01A H 0.544324 0.711456 0.418300 0.070 Uiso 1 1 calc R U . . .
H01B H 0.519965 0.659921 0.348035 0.070 Uiso 1 1 calc R U . . .
C49 C 0.3296(2) 0.1758(2) 0.45647(16) 0.0529(9) Uani 0.855(4) 1 d . U P A 1
H49 H 0.288773 0.146760 0.468499 0.063 Uiso 0.855(4) 1 calc R U P A 1
C50 C 0.31407(18) 0.2579(2) 0.43013(14) 0.0459(7) Uani 0.855(4) 1 d . U P A 1
H50 H 0.262946 0.284604 0.424578 0.055 Uiso 0.855(4) 1 calc R U P A 1
C01Q C 0.55235(18) 0.7843(2) 0.33817(17) 0.0656(8) Uani 1 1 d . . . . .
H01C H 0.591331 0.825423 0.367283 0.098 Uiso 1 1 calc R U . . .
H01D H 0.495867 0.806306 0.325064 0.098 Uiso 1 1 calc R U . . .
H01E H 0.565597 0.774139 0.297081 0.098 Uiso 1 1 calc R U . . .
C01R C 0.6530(2) 0.59186(18) 0.43513(14) 0.0626(8) Uani 1 1 d . . . . .
H01F H 0.617621 0.547747 0.405486 0.075 Uiso 1 1 calc R U . . .
H01G H 0.635607 0.599577 0.474973 0.075 Uiso 1 1 calc R U . . .
C01S C 0.7434(3) 0.5645(2) 0.45930(18) 0.0846(11) Uani 1 1 d . . . . .
H01H H 0.778309 0.608742 0.487872 0.127 Uiso 1 1 calc R U . . .
H01I H 0.759708 0.554597 0.419644 0.127 Uiso 1 1 calc R U . . .
H01J H 0.750397 0.512447 0.485896 0.127 Uiso 1 1 calc R U . . .
C50A C 0.3536(8) 0.2008(10) 0.4451(7) 0.053(4) Uani 0.145(4) 1 d G U P A 2
H50A H 0.300130 0.215766 0.444381 0.063 Uiso 0.145(4) 1 calc R U P A 2
C49A C 0.3855(9) 0.1192(9) 0.4665(8) 0.050(5) Uani 0.145(4) 1 d G U P A 2
H49A H 0.353350 0.079460 0.480193 0.060 Uiso 0.145(4) 1 calc R U P A 2
C48A C 0.4654(9) 0.0968(7) 0.4676(7) 0.058(4) Uani 0.145(4) 1 d G U P A 2
H48A H 0.486715 0.042182 0.481928 0.070 Uiso 0.145(4) 1 calc R U P A 2
C47A C 0.5134(7) 0.1562(8) 0.4472(6) 0.042(4) Uani 0.145(4) 1 d G U P A 2
H47A H 0.566861 0.141210 0.447850 0.050 Uiso 0.145(4) 1 calc R U P A 2
C46A C 0.4815(9) 0.2378(7) 0.4257(6) 0.034(4) Uani 0.145(4) 1 d G U P A 2
C51A C 0.4016(9) 0.2602(7) 0.4247(6) 0.039(3) Uani 0.145(4) 1 d G U P A 2
H51A H 0.380277 0.314797 0.410302 0.047 Uiso 0.145(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 P3 2.3190(5) . ?
Co01 P2 2.2648(5) . ?
Co01 P1 2.3153(5) . ?
Co01 N1 1.9184(13) . ?
Co01 N2 1.9108(13) . ?
Co01 C3 1.9145(17) . ?
P3 P2 2.1915(6) . ?
P3 P4 2.1670(6) . ?
P2 P1 2.1937(7) . ?
P4 P1 2.1648(6) . ?
P4 C40 1.8109(17) . ?
P4 C46 1.823(3) . ?
P4 C46A 1.725(9) . ?
N1 C1 1.334(2) . ?
N1 C16 1.438(2) . ?
N2 C28 1.441(2) . ?
N2 C2 1.328(2) . ?
N3 C3 1.150(2) . ?
O009 C01N 1.417(3) . ?
O009 C01R 1.421(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(3) . ?
C20 C21 1.391(2) . ?
C28 C29 1.409(2) . ?
C28 C33 1.410(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.388(3) . ?
C21 C16 1.414(2) . ?
C21 C22 1.517(2) . ?
C1 C15 1.473(2) . ?
C1 C2 1.463(2) . ?
C15 C10 1.416(2) . ?
C15 C14 1.412(3) . ?
C4 C9 1.415(2) . ?
C4 C2 1.473(2) . ?
C4 C5 1.413(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.395(2) . ?
C9 C10 1.468(3) . ?
C9 C8 1.404(2) . ?
C16 C17 1.410(2) . ?
C17 C25 1.524(2) . ?
C10 C11 1.401(3) . ?
C29 C37 1.524(2) . ?
C29 C30 1.393(2) . ?
C37 H37 0.9800 . ?
C37 C39 1.534(3) . ?
C37 C38 1.529(3) . ?
C33 C32 1.392(3) . ?
C33 C34 1.521(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(3) . ?
C7 C6 1.375(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.531(2) . ?
C22 C24 1.532(3) . ?
C40 C41 1.380(3) . ?
C40 C45 1.390(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.379(3) . ?
C8 H8 0.9300 . ?
C25 H25 0.9800 . ?
C25 C27 1.531(3) . ?
C25 C26 1.536(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C31 H31 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.371(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(3) . ?
C43 C42 1.382(3) . ?
C5 H5 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.389(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.386(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C46 C51 1.391(4) . ?
C46 C47 1.383(4) . ?
C44 H44 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C36 1.527(3) . ?
C34 C35 1.539(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.367(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C42 H42 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.386(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(5) . ?
C12 H12 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C49 1.368(5) . ?
C01N H01A 0.9700 . ?
C01N H01B 0.9700 . ?
C01N C01Q 1.498(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.377(5) . ?
C50 H50 0.9300 . ?
C01Q H01C 0.9600 . ?
C01Q H01D 0.9600 . ?
C01Q H01E 0.9600 . ?
C01R H01F 0.9700 . ?
C01R H01G 0.9700 . ?
C01R C01S 1.495(5) . ?
C01S H01H 0.9600 . ?
C01S H01I 0.9600 . ?
C01S H01J 0.9600 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.3900 . ?
C50A C51A 1.3900 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C48A C47A 1.3900 . ?
C47A H47A 0.9300 . ?
C47A C46A 1.3900 . ?
C46A C51A 1.3900 . ?
C51A H51A 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
P2 Co01 P3 57.108(16) . . ?
P2 Co01 P1 57.223(18) . . ?
P1 Co01 P3 81.955(17) . . ?
N1 Co01 P3 165.95(4) . . ?
N1 Co01 P2 110.73(4) . . ?
N1 Co01 P1 97.33(4) . . ?
N2 Co01 P3 96.89(4) . . ?
N2 Co01 P2 111.93(4) . . ?
N2 Co01 P1 167.73(4) . . ?
N2 Co01 N1 80.81(6) . . ?
N2 Co01 C3 100.42(6) . . ?
C3 Co01 P3 93.53(5) . . ?
C3 Co01 P2 137.65(5) . . ?
C3 Co01 P1 91.85(5) . . ?
C3 Co01 N1 100.52(6) . . ?
P2 P3 Co01 60.202(17) . . ?
P4 P3 Co01 87.92(2) . . ?
P4 P3 P2 81.91(2) . . ?
P3 P2 Co01 62.690(17) . . ?
P3 P2 P1 87.74(2) . . ?
P1 P2 Co01 62.547(17) . . ?
P1 P4 P3 89.10(2) . . ?
C40 P4 P3 117.09(6) . . ?
C40 P4 P1 114.70(6) . . ?
C40 P4 C46 103.28(10) . . ?
C46 P4 P3 113.16(10) . . ?
C46 P4 P1 120.07(10) . . ?
C46A P4 P3 130.2(5) . . ?
C46A P4 P1 107.4(5) . . ?
C46A P4 C40 98.3(4) . . ?
P2 P1 Co01 60.229(17) . . ?
P4 P1 Co01 88.07(2) . . ?
P4 P1 P2 81.91(2) . . ?
C1 N1 Co01 116.23(11) . . ?
C1 N1 C16 123.32(13) . . ?
C16 N1 Co01 120.38(10) . . ?
C28 N2 Co01 118.88(10) . . ?
C2 N2 Co01 116.82(11) . . ?
C2 N2 C28 124.29(13) . . ?
C01N O009 C01R 111.9(2) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.13(16) . . ?
C21 C20 H20 118.9 . . ?
C29 C28 N2 117.64(14) . . ?
C29 C28 C33 122.03(15) . . ?
C33 C28 N2 120.23(15) . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.43(16) . . ?
C18 C19 H19 120.3 . . ?
C20 C21 C16 117.55(15) . . ?
C20 C21 C22 119.21(15) . . ?
C16 C21 C22 123.19(15) . . ?
N1 C1 C15 127.43(15) . . ?
N1 C1 C2 112.54(14) . . ?
C2 C1 C15 120.03(14) . . ?
C10 C15 C1 118.33(15) . . ?
C14 C15 C1 124.06(15) . . ?
C14 C15 C10 117.58(16) . . ?
C9 C4 C2 118.73(15) . . ?
C5 C4 C9 117.53(15) . . ?
C5 C4 C2 123.74(15) . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.29(16) . . ?
C17 C18 H18 119.4 . . ?
C4 C9 C10 120.93(15) . . ?
C8 C9 C4 118.80(16) . . ?
C8 C9 C10 120.27(16) . . ?
N3 C3 Co01 177.69(15) . . ?
N2 C2 C1 112.47(14) . . ?
N2 C2 C4 127.41(15) . . ?
C1 C2 C4 120.12(14) . . ?
C21 C16 N1 120.56(14) . . ?
C17 C16 N1 118.04(14) . . ?
C17 C16 C21 121.38(15) . . ?
C18 C17 C16 118.15(16) . . ?
C18 C17 C25 118.95(15) . . ?
C16 C17 C25 122.81(15) . . ?
C15 C10 C9 121.68(15) . . ?
C11 C10 C15 118.73(17) . . ?
C11 C10 C9 119.58(17) . . ?
C28 C29 C37 122.49(15) . . ?
C30 C29 C28 117.55(16) . . ?
C30 C29 C37 119.90(16) . . ?
C29 C37 H37 107.8 . . ?
C29 C37 C39 111.28(15) . . ?
C29 C37 C38 112.90(16) . . ?
C39 C37 H37 107.8 . . ?
C38 C37 H37 107.8 . . ?
C38 C37 C39 109.19(16) . . ?
C28 C33 C34 122.90(16) . . ?
C32 C33 C28 117.39(17) . . ?
C32 C33 C34 119.66(16) . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.44(16) . . ?
C6 C7 H7 120.3 . . ?
C21 C22 H22 107.8 . . ?
C21 C22 C23 111.96(14) . . ?
C21 C22 C24 111.00(14) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 110.23(15) . . ?
C24 C22 H22 107.8 . . ?
C41 C40 P4 121.16(14) . . ?
C41 C40 C45 119.69(17) . . ?
C45 C40 P4 118.90(14) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.83(17) . . ?
C31 C32 H32 119.1 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.13(17) . . ?
C7 C8 H8 118.9 . . ?
C17 C25 H25 108.1 . . ?
C17 C25 C27 112.04(15) . . ?
C17 C25 C26 110.55(16) . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 109.80(16) . . ?
C26 C25 H25 108.1 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.20(18) . . ?
C5 C6 H6 119.9 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.45(18) . . ?
C31 C30 H30 119.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C30 119.74(17) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C15 C14 H14 118.9 . . ?
C13 C14 C15 122.20(18) . . ?
C13 C14 H14 118.9 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.55(18) . . ?
C42 C43 H43 120.2 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.87(17) . . ?
C6 C5 H5 119.1 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.69(18) . . ?
C42 C41 H41 120.2 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.16(17) . . ?
C44 C45 H45 119.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C51 C46 P4 119.9(2) . . ?
C47 C46 P4 120.2(2) . . ?
C47 C46 C51 119.9(3) . . ?
C43 C44 C45 120.23(17) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C34 H34 108.1 . . ?
C33 C34 C36 111.38(18) . . ?
C33 C34 C35 111.81(17) . . ?
C36 C34 H34 108.1 . . ?
C36 C34 C35 109.32(18) . . ?
C35 C34 H34 108.1 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H11 118.9 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C42 C41 120.66(19) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C46 C51 H51 119.9 . . ?
C50 C51 C46 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.67(19) . . ?
C11 C12 H12 120.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
O009 C01N H01A 109.8 . . ?
O009 C01N H01B 109.8 . . ?
O009 C01N C01Q 109.3(2) . . ?
H01A C01N H01B 108.3 . . ?
C01Q C01N H01A 109.8 . . ?
C01Q C01N H01B 109.8 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
C01N C01Q H01C 109.5 . . ?
C01N C01Q H01D 109.5 . . ?
C01N C01Q H01E 109.5 . . ?
H01C C01Q H01D 109.5 . . ?
H01C C01Q H01E 109.5 . . ?
H01D C01Q H01E 109.5 . . ?
O009 C01R H01F 109.7 . . ?
O009 C01R H01G 109.7 . . ?
O009 C01R C01S 109.7(2) . . ?
H01F C01R H01G 108.2 . . ?
C01S C01R H01F 109.7 . . ?
C01S C01R H01G 109.7 . . ?
C01R C01S H01H 109.5 . . ?
C01R C01S H01I 109.5 . . ?
C01R C01S H01J 109.5 . . ?
H01H C01S H01I 109.5 . . ?
H01H C01S H01J 109.5 . . ?
H01I C01S H01J 109.5 . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A C50A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C46A P4 125.8(8) . . ?
C47A C46A C51A 120.0 . . ?
C51A C46A P4 114.1(8) . . ?
C50A C51A H51A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C46A C51A H51A 120.0 . . ?

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
Co01 N1 C1 C15 -171.57(13) . . . . ?
Co01 N1 C1 C2 8.00(17) . . . . ?
Co01 N1 C16 C21 84.25(17) . . . . ?
Co01 N1 C16 C17 -94.17(15) . . . . ?
Co01 N2 C28 C29 89.21(15) . . . . ?
Co01 N2 C28 C33 -87.22(16) . . . . ?
Co01 N2 C2 C1 -7.40(18) . . . . ?
Co01 N2 C2 C4 172.93(13) . . . . ?
P3 P4 C40 C41 -116.12(16) . . . . ?
P3 P4 C40 C45 69.73(17) . . . . ?
P3 P4 C46 C51 -24.1(2) . . . . ?
P3 P4 C46 C47 156.63(19) . . . . ?
P3 P4 C46A C47A 147.7(6) . . . . ?
P3 P4 C46A C51A -30.8(9) . . . . ?
P4 C40 C41 C42 -172.59(18) . . . . ?
P4 C40 C45 C44 173.39(16) . . . . ?
P4 C46 C51 C50 -179.5(2) . . . . ?
P4 C46 C47 C48 179.6(3) . . . . ?
P4 C46A C51A C50A 178.5(9) . . . . ?
P1 P4 C40 C41 -13.65(19) . . . . ?
P1 P4 C40 C45 172.20(14) . . . . ?
P1 P4 C46 C51 -127.23(19) . . . . ?
P1 P4 C46 C47 53.5(2) . . . . ?
P1 P4 C46A C47A 43.6(8) . . . . ?
P1 P4 C46A C51A -134.9(6) . . . . ?
N1 C1 C15 C10 176.87(16) . . . . ?
N1 C1 C15 C14 -1.1(3) . . . . ?
N1 C1 C2 N2 -0.4(2) . . . . ?
N1 C1 C2 C4 179.27(14) . . . . ?
N1 C16 C17 C18 -179.10(15) . . . . ?
N1 C16 C17 C25 -2.6(2) . . . . ?
N2 C28 C29 C37 7.1(2) . . . . ?
N2 C28 C29 C30 -175.89(15) . . . . ?
N2 C28 C33 C32 175.96(15) . . . . ?
N2 C28 C33 C34 -6.7(2) . . . . ?
C20 C19 C18 C17 -1.5(3) . . . . ?
C20 C21 C16 N1 179.40(14) . . . . ?
C20 C21 C16 C17 -2.2(2) . . . . ?
C20 C21 C22 C23 -63.7(2) . . . . ?
C20 C21 C22 C24 60.0(2) . . . . ?
C28 N2 C2 C1 171.36(14) . . . . ?
C28 N2 C2 C4 -8.3(3) . . . . ?
C28 C29 C37 C39 96.7(2) . . . . ?
C28 C29 C37 C38 -140.13(17) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C28 C33 C32 C31 -0.4(3) . . . . ?
C28 C33 C34 C36 125.78(18) . . . . ?
C28 C33 C34 C35 -111.6(2) . . . . ?
C19 C20 C21 C16 0.1(2) . . . . ?
C19 C20 C21 C22 177.65(15) . . . . ?
C19 C18 C17 C16 -0.6(3) . . . . ?
C19 C18 C17 C25 -177.20(17) . . . . ?
C21 C20 C19 C18 1.8(3) . . . . ?
C21 C16 C17 C18 2.5(2) . . . . ?
C21 C16 C17 C25 178.99(15) . . . . ?
C1 N1 C16 C21 -98.73(19) . . . . ?
C1 N1 C16 C17 82.8(2) . . . . ?
C1 C15 C10 C9 4.6(2) . . . . ?
C1 C15 C10 C11 -176.33(19) . . . . ?
C1 C15 C14 C13 176.9(2) . . . . ?
C15 C1 C2 N2 179.18(14) . . . . ?
C15 C1 C2 C4 -1.1(2) . . . . ?
C15 C10 C11 C12 -0.6(4) . . . . ?
C15 C14 C13 C12 -0.8(4) . . . . ?
C4 C9 C10 C15 -2.7(3) . . . . ?
C4 C9 C10 C11 178.22(19) . . . . ?
C4 C9 C8 C7 -0.6(3) . . . . ?
C18 C17 C25 C27 -52.4(2) . . . . ?
C18 C17 C25 C26 70.4(2) . . . . ?
C9 C4 C2 N2 -177.31(16) . . . . ?
C9 C4 C2 C1 3.0(2) . . . . ?
C9 C4 C5 C6 2.0(3) . . . . ?
C9 C10 C11 C12 178.5(2) . . . . ?
C2 N2 C28 C29 -89.53(19) . . . . ?
C2 N2 C28 C33 94.05(19) . . . . ?
C2 C1 C15 C10 -2.7(2) . . . . ?
C2 C1 C15 C14 179.40(16) . . . . ?
C2 C4 C9 C10 -1.2(2) . . . . ?
C2 C4 C9 C8 178.85(15) . . . . ?
C2 C4 C5 C6 -177.72(18) . . . . ?
C16 N1 C1 C15 11.3(3) . . . . ?
C16 N1 C1 C2 -169.13(14) . . . . ?
C16 C21 C22 C23 113.77(18) . . . . ?
C16 C21 C22 C24 -122.57(17) . . . . ?
C16 C17 C25 C27 131.09(17) . . . . ?
C16 C17 C25 C26 -106.09(19) . . . . ?
C10 C15 C14 C13 -1.0(3) . . . . ?
C10 C9 C8 C7 179.46(17) . . . . ?
C10 C11 C12 C13 -1.3(5) . . . . ?
C29 C28 C33 C32 -0.3(2) . . . . ?
C29 C28 C33 C34 177.07(16) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C37 C29 C30 C31 177.08(17) . . . . ?
C33 C28 C29 C37 -176.50(15) . . . . ?
C33 C28 C29 C30 0.5(2) . . . . ?
C33 C32 C31 C30 0.9(3) . . . . ?
C7 C6 C5 C4 -1.6(3) . . . . ?
C22 C21 C16 N1 1.9(2) . . . . ?
C22 C21 C16 C17 -179.73(15) . . . . ?
C40 P4 C46 C51 103.5(2) . . . . ?
C40 P4 C46 C47 -75.8(2) . . . . ?
C40 P4 C46A C47A -75.7(7) . . . . ?
C40 P4 C46A C51A 105.9(6) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C40 C45 C44 C43 -0.5(3) . . . . ?
C32 C33 C34 C36 -56.9(2) . . . . ?
C32 C33 C34 C35 65.7(2) . . . . ?
C8 C9 C10 C15 177.22(16) . . . . ?
C8 C9 C10 C11 -1.8(3) . . . . ?
C8 C7 C6 C5 0.1(3) . . . . ?
C6 C7 C8 C9 1.0(3) . . . . ?
C30 C29 C37 C39 -80.2(2) . . . . ?
C30 C29 C37 C38 43.0(2) . . . . ?
C14 C15 C10 C9 -177.32(17) . . . . ?
C14 C15 C10 C11 1.7(3) . . . . ?
C14 C13 C12 C11 2.0(4) . . . . ?
C5 C4 C9 C10 179.11(16) . . . . ?
C5 C4 C9 C8 -0.9(2) . . . . ?
C5 C4 C2 N2 2.4(3) . . . . ?
C5 C4 C2 C1 -177.28(16) . . . . ?
C41 C40 C45 C44 -0.8(3) . . . . ?
C45 C40 C41 C42 1.5(3) . . . . ?
C46 P4 C40 C41 118.8(2) . . . . ?
C46 P4 C40 C45 -55.34(19) . . . . ?
C46 C51 C50 C49 -0.1(4) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
C44 C43 C42 C41 -0.6(4) . . . . ?
C34 C33 C32 C31 -177.83(18) . . . . ?
C42 C43 C44 C45 1.2(3) . . . . ?
C51 C46 C47 C48 0.3(4) . . . . ?
C47 C46 C51 C50 -0.2(4) . . . . ?
C47 C48 C49 C50 -0.3(5) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C01N O009 C01R C01S -176.2(2) . . . . ?
C01R O009 C01N C01Q 179.8(2) . . . . ?
C50A C49A C48A C47A 0.0 . . . . ?
C49A C50A C51A C46A 0.0 . . . . ?
C49A C48A C47A C46A 0.0 . . . . ?
C48A C47A C46A P4 -178.4(11) . . . . ?
C48A C47A C46A C51A 0.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C46A P4 C40 C41 99.9(5) . . . . ?
C46A P4 C40 C45 -74.2(5) . . . . ?
C51A C50A C49A C48A 0.0 . . . . ?

_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 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.580
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethylether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_jjw1013
_database_code_depnum_ccdc_archive 'CCDC 2392440'
loop_
_audit_author_name
_audit_author_address
'Jan J. Weigand'
;TU Dresden
Germany
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2019-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C F3 O3 S), C44 H80 N8 P4, 3.5(C6 H5 F)'
_chemical_formula_sum            'C67 H97.50 F9.50 N8 O6 P4 S2'
_chemical_formula_weight         1479.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         C67F10N8O5P4S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1645(2)
_cell_length_b                   14.1756(3)
_cell_length_c                   19.9097(4)
_cell_angle_alpha                73.9941(16)
_cell_angle_beta                 88.7269(14)
_cell_angle_gamma                78.7940(15)
_cell_volume                     3767.36(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23663
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.4550
_cell_measurement_theta_min      3.1760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1562
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0234
0 0 -1 0.0234
-1 0 0 0.0740
1 0 0 0.0740
0 9 4 0.1323
-2 -9 -4 0.0960
6 8 3 0.1069
0 7 -5 0.0889

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.047
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
-0.0000 -0.0000 1.0000 0.0301 0.0747 -0.0028
0.0000 0.0000 -1.0000 -0.0301 -0.0747 0.0028
-1.0000 -0.0000 -0.0000 -0.0966 0.0364 0.0407
1.0000 0.0000 0.0000 0.0966 -0.0364 -0.0407
-0.0000 9.0000 4.0001 -0.4972 0.2063 -0.8400
-2.0000 -9.0000 -4.0001 0.3041 -0.1334 0.9214
6.0000 8.0000 3.0001 0.1206 -0.0768 -0.9892
0.0000 7.0000 -5.0000 -0.6307 -0.4451 -0.6305

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42325
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.833
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2850
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  11.00   0.50    1.00    --  -38.50  38.00-120.00  144
  2  ω    -94.00  -9.00   0.50    1.00    --  -38.50 125.00  60.00  170
  3  ω    -69.00  39.00   0.50    1.00    --  -38.50  19.00  90.00  216
  4  ω     38.00  91.00   0.50    1.00    --   42.50-125.00 -30.00  106
  5  ω     31.00  84.00   0.50    4.00    --  111.00 -94.00 -30.00  106
  6  ω     62.00  89.00   0.50    4.00    --  111.00-125.00 -30.00   54
  7  ω     78.00 109.00   0.50    4.00    --  111.00 -94.00  30.00   62
  8  ω     90.00 121.00   0.50    4.00    --  111.00-125.00  30.00   62
  9  ω     70.00 121.00   0.50    4.00    --  111.00-125.00 150.00  102
 10  ω     43.00 103.00   0.50    4.00    --  111.00 -94.00   0.00  120
 11  ω     80.00 128.00   0.50    4.00    --  111.00 -45.00   0.00   96
 12  ω     87.00 177.00   0.50    4.00    --  111.00  30.00 120.00  180
 13  ω    145.00 172.00   0.50    4.00    --  111.00  77.00   0.00   54
 14  ω    149.00 178.00   0.50    4.00    --  111.00 140.00 -82.00   58
 15  ω    113.00 156.00   0.50    4.00    --  111.00 125.00  60.00   86
 16  ω    103.00 172.00   0.50    4.00    --  111.00 125.00 -60.00  138
 17  ω    100.00 130.00   0.50    4.00    --  111.00  77.00   0.00   60
 18  ω     87.00 174.00   0.50    4.00    --  111.00  45.00   0.00  174
 19  ω     93.00 130.00   0.50    4.00    --  111.00 140.00 -82.00   74
 20  ω     96.00 146.00   0.50    4.00    --  111.00 125.00-180.00  100
 21  ω     87.00 178.00   0.50    4.00    --  111.00  45.00  60.00  182
 22  ω     82.00 153.00   0.50    4.00    --  111.00  77.00 120.00  142
 23  ω     55.00 128.00   0.50    4.00    --  111.00 -61.00 -30.00  146
 24  ω     74.00 121.00   0.50    4.00    --  111.00-125.00 -90.00   94
 25  ω     94.00 121.00   0.50    4.00    --  111.00 -45.00-180.00   54
 26  ω     66.00 120.00   0.50    4.00    --  111.00-125.00-180.00  108
 27  ω     41.00 121.00   0.50    4.00    --  111.00-125.00 -60.00  160
 28  ω     46.00  75.00   0.50    4.00    --  111.00 -45.00-180.00   58
 29  ω     39.00 100.00   0.50    4.00    --  111.00-125.00-120.00  122
 30  ω     37.00  94.00   0.50    4.00    --  111.00 -94.00 -60.00  114
 31  ω   -110.00 -27.00   0.50    1.00    --  -38.50 -38.00 -90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0965577000
_diffrn_orient_matrix_UB_12      -0.0686159000
_diffrn_orient_matrix_UB_13      0.0300733000
_diffrn_orient_matrix_UB_21      -0.0364468000
_diffrn_orient_matrix_UB_22      -0.0102609000
_diffrn_orient_matrix_UB_23      0.0746643000
_diffrn_orient_matrix_UB_31      -0.0406863000
_diffrn_orient_matrix_UB_32      -0.0920811000
_diffrn_orient_matrix_UB_33      -0.0028195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14158
_reflns_number_total             15694
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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         0.677
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         15694
_refine_ls_number_restraints     1233
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+1.7017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1201
_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
S2B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim O5B \\sim O6B \\sim C46B
\\sim S2A \\sim F4A \\sim F5A \\sim F6A \\sim O4A \\sim O5A \\sim O6A \\sim
C46A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
F9B \\sim C61B \\sim C59B \\sim C64B \\sim C60B \\sim C63B \\sim C62B \\sim
C61A \\sim F9A \\sim C59A \\sim C60A \\sim C64A \\sim C63A \\sim C62A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F10A \\sim C67B \\sim F10B \\sim C65B \\sim C70B \\sim C66B \\sim C69B \\sim
C68B \\sim C65A \\sim C66A \\sim C70A \\sim C67A \\sim C69A \\sim C68A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{S1, F1, F2, F3, O3, O1, O2, C45} sigma for 1-2: 0.02, 1-3: 0.02
{S2A, F5A, F6A, F4A, O6A, O4A, O5A, C46A} sigma for 1-2: 0.02, 1-3: 0.02
as
{S2B, F4B, F5B, F6B, O4B, O5B, O6B, C46B}
{F10A, C65A, C66A, C67A, C68A, C69A, C70A} sigma for 1-2: 0.02, 1-3: 0.02
{F10B, C65B, C70B, C69B, C68B, C67B, C66B} sigma for 1-2: 0.02, 1-3: 0.02
{F9B, C59B, C64B, C63B, C62B, C61B, C60B} sigma for 1-2: 0.02, 1-3: 0.02
{F9A, C59A, C60A, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.02
as
{F7, C47, C48, C49, C50, C51, C52}
4. Others
 Sof(S2B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(C46B)=1-
 FVAR(1)
 Sof(S2A)=Sof(F5A)=Sof(F6A)=Sof(F4A)=Sof(O6A)=Sof(O4A)=Sof(O5A)=Sof(C46A)=
 FVAR(1)
 Sof(F9B)=Sof(C59B)=Sof(C64B)=Sof(H64B)=Sof(C63B)=Sof(H63B)=Sof(C62B)=
 Sof(H62B)=Sof(C61B)=Sof(H61B)=Sof(C60B)=Sof(H60B)=1-FVAR(2)
 Sof(F9A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=
 Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=FVAR(2)
 Sof(F10B)=Sof(C65B)=Sof(C70B)=Sof(H70B)=Sof(C69B)=Sof(H69B)=Sof(C68B)=
 Sof(H68B)=Sof(C67B)=Sof(H67B)=Sof(C66B)=Sof(H66B)=0.5*(1-FVAR(4))
 Sof(F10A)=Sof(C65A)=Sof(C66A)=Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=
 Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70A)=0.5*FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C18(H18), C26(H26), C29(H29), C37(H37), C40(H40)
5.b Aromatic/amide H refined with riding coordinates:
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C64B(H64B), C63B(H63B),
 C62B(H62B), C61B(H61B), C60B(H60B), C66A(H66A), C67A(H67A), C68A(H68A),
 C69A(H69A), C70A(H70A), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C70B(H70B), C69B(H69B), C68B(H68B), C67B(H67B), C66B(H66B), C60A(H60A),
 C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A)
5.c Fitted hexagon refined as free rotating group:
 C65A(C66A,C67A,C68A,C69A,C70A)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.31985(3) 0.90782(3) 0.12160(2) 0.02311(9) Uani 1 1 d D . . . .
F1 F 0.21352(10) 0.91952(12) 0.01219(7) 0.0538(3) Uani 1 1 d D . . . .
F2 F 0.20652(9) 0.79172(9) 0.09885(9) 0.0522(4) Uani 1 1 d D . . . .
F3 F 0.13247(8) 0.93740(9) 0.10163(8) 0.0437(3) Uani 1 1 d D . . . .
O3 O 0.30828(10) 0.86562(10) 0.19502(7) 0.0361(3) Uani 1 1 d D . . . .
O1 O 0.30960(10) 1.01484(9) 0.09955(8) 0.0361(3) Uani 1 1 d D . . . .
O2 O 0.39838(9) 0.85283(10) 0.09211(7) 0.0332(3) Uani 1 1 d D . . . .
C45 C 0.21287(13) 0.88788(13) 0.08175(10) 0.0309(4) Uani 1 1 d D . . . .
S2B S 0.23238(13) 0.35946(14) 0.60220(9) 0.0290(4) Uani 0.417(3) 1 d D U P A 2
F4B F 0.3513(4) 0.3918(3) 0.6895(2) 0.0489(10) Uani 0.417(3) 1 d D U P A 2
F5B F 0.3351(8) 0.4995(6) 0.5895(5) 0.061(2) Uani 0.417(3) 1 d D U P A 2
F6B F 0.4185(3) 0.3542(4) 0.6023(2) 0.0669(11) Uani 0.417(3) 1 d D U P A 2
O4B O 0.2353(6) 0.3723(7) 0.5296(4) 0.0427(14) Uani 0.417(3) 1 d D U P A 2
O5B O 0.2528(4) 0.2578(4) 0.6406(3) 0.0630(13) Uani 0.417(3) 1 d D U P A 2
O6B O 0.1537(3) 0.4174(4) 0.6271(3) 0.0659(12) Uani 0.417(3) 1 d D U P A 2
C46B C 0.3392(3) 0.4056(3) 0.62181(18) 0.0199(7) Uani 0.417(3) 1 d D U P A 2
S2A S 0.27448(18) 0.34447(11) 0.60151(7) 0.0452(4) Uani 0.583(3) 1 d D U P A 1
F5A F 0.3322(3) 0.4371(3) 0.68510(17) 0.0599(9) Uani 0.583(3) 1 d D U P A 1
F6A F 0.2055(3) 0.5116(2) 0.6324(2) 0.0883(11) Uani 0.583(3) 1 d D U P A 1
F4A F 0.3309(5) 0.5147(4) 0.5746(3) 0.0445(10) Uani 0.583(3) 1 d D U P A 1
O6A O 0.3707(4) 0.2973(3) 0.59604(19) 0.0832(14) Uani 0.583(3) 1 d D U P A 1
O4A O 0.2217(4) 0.2956(3) 0.66069(17) 0.0655(10) Uani 0.583(3) 1 d D U P A 1
O5A O 0.2158(5) 0.3896(6) 0.5374(3) 0.0650(17) Uani 0.583(3) 1 d D U P A 1
C46A C 0.2900(3) 0.4540(3) 0.62569(16) 0.0334(7) Uani 0.583(3) 1 d D U P A 1
P1 P 0.31124(3) 0.33323(3) 0.18457(2) 0.02407(9) Uani 1 1 d . . . . .
P2 P 0.41795(3) 0.22312(3) 0.25490(2) 0.01779(8) Uani 1 1 d . . . . .
P3 P 0.54009(3) 0.30697(3) 0.22776(2) 0.01776(8) Uani 1 1 d . . . . .
P4 P 0.67007(3) 0.21949(3) 0.28585(2) 0.02260(9) Uani 1 1 d . . . . .
N1 N 0.15872(10) 0.37613(11) 0.27429(8) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.15152(10) 0.24464(11) 0.24028(8) 0.0285(3) Uani 1 1 d . . . . .
N3 N 0.48737(9) 0.02386(9) 0.25180(7) 0.0184(2) Uani 1 1 d . . . . .
N4 N 0.49588(9) 0.12512(9) 0.14854(7) 0.0182(2) Uani 1 1 d . . . . .
N5 N 0.46810(10) 0.49425(9) 0.25278(7) 0.0216(3) Uani 1 1 d . . . . .
N6 N 0.48253(10) 0.37410(9) 0.34974(7) 0.0204(2) Uani 1 1 d . . . . .
N7 N 0.76827(10) 0.27734(10) 0.15625(8) 0.0234(3) Uani 1 1 d . . . . .
N8 N 0.79206(9) 0.11682(9) 0.20551(7) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.20639(11) 0.31369(12) 0.23831(9) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.07289(13) 0.34735(15) 0.29737(11) 0.0336(4) Uani 1 1 d . . . . .
C3 C 0.06833(13) 0.26471(15) 0.27621(11) 0.0334(4) Uani 1 1 d . . . . .
C4 C 0.19641(13) 0.46247(13) 0.28429(11) 0.0316(4) Uani 1 1 d . . . . .
H4 H 0.2640 0.4533 0.2713 0.038 Uiso 1 1 calc R . . . .
C5 C 0.14462(16) 0.56032(15) 0.23483(14) 0.0461(5) Uani 1 1 d . . . . .
H5A H 0.1533 0.5576 0.1874 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.1707 0.6148 0.2417 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.0772 0.5703 0.2442 0.069 Uiso 1 1 calc GR . . . .
C6 C 0.19510(16) 0.46445(18) 0.36014(12) 0.0440(5) Uani 1 1 d . . . . .
H6A H 0.1299 0.4841 0.3728 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.2324 0.5115 0.3661 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.2221 0.3990 0.3895 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.17948(12) 0.16247(13) 0.20639(10) 0.0286(3) Uani 1 1 d . . . . .
H7 H 0.2432 0.1679 0.1873 0.034 Uiso 1 1 calc R . . . .
C8 C 0.1905(2) 0.06056(17) 0.25877(13) 0.0574(7) Uani 1 1 d . . . . .
H8A H 0.2272 0.0595 0.2990 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.2233 0.0104 0.2378 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.1280 0.0471 0.2727 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.11242(14) 0.17556(15) 0.14512(11) 0.0380(4) Uani 1 1 d . . . . .
H9A H 0.0491 0.1692 0.1616 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.1357 0.1252 0.1217 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.1098 0.2406 0.1131 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.00029(15) 0.39903(18) 0.33805(13) 0.0448(5) Uani 1 1 d . . . . .
H10A H 0.0261 0.3884 0.3843 0.067 Uiso 1 1 calc GR . . . .
H10B H -0.0574 0.3723 0.3409 0.067 Uiso 1 1 calc GR . . . .
H10C H -0.0143 0.4695 0.3150 0.067 Uiso 1 1 calc GR . . . .
C11 C -0.00867(14) 0.20416(17) 0.28850(13) 0.0429(5) Uani 1 1 d . . . . .
H11A H -0.0339 0.2031 0.2444 0.064 Uiso 1 1 calc GR . . . .
H11B H -0.0595 0.2334 0.3136 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.0177 0.1370 0.3154 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.46853(10) 0.12167(10) 0.21452(8) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.52796(11) -0.03408(11) 0.20899(8) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.53272(11) 0.02901(11) 0.14414(8) 0.0196(3) Uani 1 1 d . . . . .
C15 C 0.46817(12) -0.01187(11) 0.32769(8) 0.0216(3) Uani 1 1 d . . . . .
H15 H 0.4232 0.0427 0.3394 0.026 Uiso 1 1 calc R . . . .
C16 C 0.55931(13) -0.03035(13) 0.37175(9) 0.0291(3) Uani 1 1 d . . . . .
H16A H 0.6053 -0.0841 0.3622 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.5445 -0.0480 0.4204 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.5859 0.0292 0.3606 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.41875(13) -0.10223(12) 0.34449(9) 0.0272(3) Uani 1 1 d . . . . .
H17A H 0.3754 -0.0962 0.3065 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.3833 -0.1047 0.3864 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.4665 -0.1625 0.3511 0.041 Uiso 1 1 calc GR . . . .
C18 C 0.48269(12) 0.21847(11) 0.09020(8) 0.0217(3) Uani 1 1 d . . . . .
H18 H 0.4617 0.2740 0.1109 0.026 Uiso 1 1 calc R . . . .
C19 C 0.57680(14) 0.23462(13) 0.05485(9) 0.0295(3) Uani 1 1 d . . . . .
H19A H 0.6267 0.2226 0.0898 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.5691 0.3022 0.0258 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.5941 0.1892 0.0267 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.40178(14) 0.22209(12) 0.03970(9) 0.0290(3) Uani 1 1 d . . . . .
H20A H 0.4218 0.1728 0.0148 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.3870 0.2874 0.0070 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.3456 0.2084 0.0654 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.55865(12) -0.14541(11) 0.23106(9) 0.0234(3) Uani 1 1 d . . . . .
H21A H 0.5925 -0.1660 0.2756 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.6003 -0.1663 0.1970 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.5029 -0.1755 0.2348 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.56924(13) 0.00207(12) 0.07958(9) 0.0262(3) Uani 1 1 d . . . . .
H22A H 0.5345 0.0489 0.0394 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.5602 -0.0641 0.0820 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.6366 0.0041 0.0759 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.49553(11) 0.39412(10) 0.28009(8) 0.0187(3) Uani 1 1 d . . . . .
C24 C 0.43706(12) 0.53766(12) 0.30600(9) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.44581(12) 0.46262(12) 0.36644(9) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.47294(13) 0.54677(11) 0.17726(9) 0.0257(3) Uani 1 1 d . . . . .
H26 H 0.4980 0.4952 0.1537 0.031 Uiso 1 1 calc R . . . .
C27 C 0.37336(14) 0.59762(14) 0.14504(10) 0.0355(4) Uani 1 1 d . . . . .
H27A H 0.3322 0.5494 0.1533 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.3781 0.6255 0.0956 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.3468 0.6501 0.1659 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.54455(14) 0.61693(13) 0.16598(10) 0.0322(4) Uani 1 1 d . . . . .
H28A H 0.5206 0.6711 0.1858 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.5527 0.6431 0.1168 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.6054 0.5807 0.1882 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.50878(13) 0.27255(12) 0.39941(8) 0.0261(3) Uani 1 1 d . . . . .
H29 H 0.5317 0.2264 0.3712 0.031 Uiso 1 1 calc R . . . .
C30 C 0.42211(17) 0.23878(14) 0.43727(10) 0.0380(4) Uani 1 1 d . . . . .
H30A H 0.4017 0.2771 0.4697 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.4390 0.1691 0.4621 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.3706 0.2487 0.4040 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.59286(17) 0.26618(15) 0.44828(10) 0.0410(5) Uani 1 1 d . . . . .
H31A H 0.6429 0.2943 0.4214 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.6174 0.1974 0.4726 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.5711 0.3029 0.4815 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.40200(18) 0.64681(13) 0.29750(12) 0.0447(5) Uani 1 1 d . . . . .
H32A H 0.4009 0.6826 0.2489 0.067 Uiso 1 1 calc GR . . . .
H32B H 0.4443 0.6705 0.3232 0.067 Uiso 1 1 calc GR . . . .
H32C H 0.3382 0.6575 0.3149 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.42158(14) 0.47086(14) 0.43810(9) 0.0307(4) Uani 1 1 d . . . . .
H33A H 0.3690 0.4377 0.4544 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.4034 0.5402 0.4369 0.046 Uiso 1 1 calc GR . . . .
H33C H 0.4767 0.4400 0.4691 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.74234(11) 0.20658(11) 0.21095(9) 0.0217(3) Uani 1 1 d . . . . .
C35 C 0.83461(11) 0.23132(12) 0.11641(9) 0.0248(3) Uani 1 1 d . . . . .
C36 C 0.85017(11) 0.13108(12) 0.14780(9) 0.0235(3) Uani 1 1 d . . . . .
C37 C 0.74274(13) 0.38608(11) 0.14999(10) 0.0279(3) Uani 1 1 d . . . . .
H37 H 0.6912 0.3946 0.1827 0.034 Uiso 1 1 calc R . . . .
C38 C 0.70193(14) 0.44802(13) 0.07788(11) 0.0348(4) Uani 1 1 d . . . . .
H38A H 0.7516 0.4464 0.0444 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.6781 0.5159 0.0786 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.6503 0.4208 0.0651 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.82768(15) 0.42061(14) 0.17500(12) 0.0376(4) Uani 1 1 d . . . . .
H39A H 0.8435 0.3848 0.2231 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.8108 0.4910 0.1706 0.056 Uiso 1 1 calc GR . . . .
H39C H 0.8822 0.4078 0.1471 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.78507(12) 0.02119(11) 0.25820(9) 0.0264(3) Uani 1 1 d . . . . .
H40 H 0.7233 0.0329 0.2807 0.032 Uiso 1 1 calc R . . . .
C41 C 0.78367(13) -0.06495(12) 0.22656(11) 0.0324(4) Uani 1 1 d . . . . .
H41A H 0.7423 -0.0416 0.1854 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.7601 -0.1175 0.2600 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.8477 -0.0901 0.2144 0.049 Uiso 1 1 calc GR . . . .
C42 C 0.86334(15) -0.00423(14) 0.31516(10) 0.0358(4) Uani 1 1 d . . . . .
H42A H 0.9254 -0.0123 0.2948 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.8575 -0.0653 0.3494 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.8565 0.0489 0.3372 0.054 Uiso 1 1 calc GR . . . .
C43 C 0.87508(13) 0.28473(13) 0.05003(10) 0.0313(4) Uani 1 1 d . . . . .
H43A H 0.8254 0.3090 0.0139 0.047 Uiso 1 1 calc GR . . . .
H43B H 0.9265 0.2394 0.0364 0.047 Uiso 1 1 calc GR . . . .
H43C H 0.8994 0.3401 0.0571 0.047 Uiso 1 1 calc GR . . . .
C44 C 0.91673(12) 0.04962(12) 0.12636(9) 0.0273(3) Uani 1 1 d . . . . .
H44A H 0.9568 0.0079 0.1658 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.9564 0.0786 0.0898 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.8798 0.0101 0.1097 0.041 Uiso 1 1 calc GR . . . .
F8 F 0.65033(11) -0.00403(12) 0.51655(9) 0.0615(4) Uani 1 1 d . . . . .
C53 C 0.74496(17) -0.04674(17) 0.51911(13) 0.0452(5) Uani 1 1 d . . . . .
C54 C 0.77069(17) -0.13361(17) 0.49895(12) 0.0430(5) Uani 1 1 d . . . . .
H54 H 0.7247 -0.1613 0.4825 0.052 Uiso 1 1 calc R . . . .
C55 C 0.86653(19) -0.17783(19) 0.50391(13) 0.0514(5) Uani 1 1 d . . . . .
H55 H 0.8859 -0.2374 0.4918 0.062 Uiso 1 1 calc R . . . .
C56 C 0.9341(2) -0.1348(3) 0.52657(18) 0.0684(8) Uani 1 1 d . . . . .
H56 H 0.9990 -0.1649 0.5293 0.082 Uiso 1 1 calc R . . . .
C57 C 0.9054(2) -0.0460(3) 0.54549(16) 0.0650(7) Uani 1 1 d . . . . .
H57 H 0.9512 -0.0174 0.5612 0.078 Uiso 1 1 calc R . . . .
C58 C 0.8101(2) -0.0007(2) 0.54105(14) 0.0540(6) Uani 1 1 d . . . . .
H58 H 0.7904 0.0592 0.5525 0.065 Uiso 1 1 calc R . . . .
F9B F 0.9512(2) 0.1704(2) 0.73879(15) 0.0693(10) Uani 0.592(5) 1 d D U P B 2
C59B C 0.9194(7) 0.2234(9) 0.6721(4) 0.0497(15) Uani 0.592(5) 1 d D U P B 2
C64B C 0.8305(7) 0.2131(9) 0.6514(5) 0.0483(16) Uani 0.592(5) 1 d D U P B 2
H64B H 0.7943 0.1716 0.6807 0.058 Uiso 0.592(5) 1 calc R . P B 2
C63B C 0.7992(6) 0.2673(7) 0.5854(4) 0.0597(17) Uani 0.592(5) 1 d D U P B 2
H63B H 0.7402 0.2617 0.5689 0.072 Uiso 0.592(5) 1 calc R . P B 2
C62B C 0.8511(5) 0.3296(6) 0.5425(4) 0.0663(18) Uani 0.592(5) 1 d D U P B 2
H62B H 0.8266 0.3669 0.4982 0.080 Uiso 0.592(5) 1 calc R . P B 2
C61B C 0.9419(6) 0.3376(5) 0.5652(3) 0.0608(18) Uani 0.592(5) 1 d D U P B 2
H61B H 0.9776 0.3799 0.5361 0.073 Uiso 0.592(5) 1 calc R . P B 2
C60B C 0.9769(6) 0.2825(6) 0.6304(4) 0.0545(15) Uani 0.592(5) 1 d D U P B 2
H60B H 1.0375 0.2846 0.6462 0.065 Uiso 0.592(5) 1 calc R . P B 2
F10A F 1.0308(7) 0.5238(8) 0.1192(4) 0.075(2) Uani 0.229(4) 1 d D U P C -1
C65A C 1.0132(11) 0.5122(10) 0.0571(6) 0.033(2) Uani 0.229(4) 1 d D U P C -1
C66A C 0.9290(11) 0.5609(11) 0.0179(7) 0.032(3) Uani 0.229(4) 1 d DG U P C -1
H66A H 0.8835 0.6054 0.0342 0.038 Uiso 0.229(4) 1 calc R . P C -1
C67A C 0.9128(12) 0.5431(12) -0.0457(6) 0.036(3) Uani 0.229(4) 1 d DG U P C -1
H67A H 0.8565 0.5757 -0.0719 0.044 Uiso 0.229(4) 1 calc R . P C -1
C68A C 0.9808(14) 0.4766(12) -0.0701(6) 0.039(3) Uani 0.229(4) 1 d DG U P C -1
H68A H 0.9700 0.4647 -0.1127 0.047 Uiso 0.229(4) 1 calc R . P C -1
C69A C 1.0650(13) 0.4279(11) -0.0309(7) 0.035(3) Uani 0.229(4) 1 d DG U P C -1
H69A H 1.1105 0.3833 -0.0472 0.043 Uiso 0.229(4) 1 calc R . P C -1
C70A C 1.0812(11) 0.4457(10) 0.0327(7) 0.033(2) Uani 0.229(4) 1 d DG U P C -1
H70A H 1.1375 0.4131 0.0589 0.039 Uiso 0.229(4) 1 calc R . P C -1
F7 F 0.95349(9) 0.86959(9) 0.02222(7) 0.0450(3) Uani 1 1 d D . . . .
C47 C 0.90151(13) 0.81589(12) 0.07088(10) 0.0300(3) Uani 1 1 d D . . . .
C48 C 0.94511(13) 0.76355(14) 0.13517(10) 0.0329(4) Uani 1 1 d D . . . .
H48 H 1.0089 0.7640 0.1449 0.040 Uiso 1 1 calc R . . . .
C49 C 0.89074(13) 0.71023(13) 0.18488(10) 0.0319(4) Uani 1 1 d D . . . .
H49 H 0.9180 0.6750 0.2289 0.038 Uiso 1 1 calc R . . . .
C50 C 0.79637(13) 0.70901(12) 0.16961(9) 0.0286(3) Uani 1 1 d D . . . .
H50 H 0.7605 0.6727 0.2031 0.034 Uiso 1 1 calc R . . . .
C51 C 0.75526(13) 0.76185(13) 0.10442(10) 0.0302(3) Uani 1 1 d D . . . .
H51 H 0.6918 0.7605 0.0943 0.036 Uiso 1 1 calc R . . . .
C52 C 0.80759(14) 0.81686(13) 0.05392(9) 0.0313(4) Uani 1 1 d D . . . .
H52 H 0.7801 0.8531 0.0102 0.038 Uiso 1 1 calc R . . . .
F10B F 0.9046(8) 0.5282(7) -0.1014(5) 0.096(3) Uani 0.271(4) 1 d D U P C -2
C65B C 0.9619(8) 0.5101(8) -0.0456(5) 0.0387(19) Uani 0.271(4) 1 d D U P C -2
C70B C 1.0468(9) 0.4415(9) -0.0394(6) 0.034(2) Uani 0.271(4) 1 d D U P C -2
H70B H 1.0647 0.4083 -0.0734 0.041 Uiso 0.271(4) 1 calc R . P C -2
C69B C 1.1034(7) 0.4243(8) 0.0186(6) 0.039(2) Uani 0.271(4) 1 d D U P C -2
H69B H 1.1603 0.3769 0.0253 0.047 Uiso 0.271(4) 1 calc R . P C -2
C68B C 1.0784(8) 0.4751(8) 0.0667(6) 0.041(2) Uani 0.271(4) 1 d D U P C -2
H68B H 1.1193 0.4635 0.1053 0.049 Uiso 0.271(4) 1 calc R . P C -2
C67B C 0.9919(9) 0.5449(8) 0.0594(6) 0.035(2) Uani 0.271(4) 1 d D U P C -2
H67B H 0.9760 0.5796 0.0928 0.042 Uiso 0.271(4) 1 calc R . P C -2
C66B C 0.9309(8) 0.5621(10) 0.0033(6) 0.033(2) Uani 0.271(4) 1 d D U P C -2
H66B H 0.8718 0.6062 -0.0019 0.040 Uiso 0.271(4) 1 calc R . P C -2
F9A F 0.7295(3) 0.2777(4) 0.5684(3) 0.0779(16) Uani 0.408(5) 1 d D U P B 1
C59A C 0.8172(8) 0.2805(10) 0.5938(6) 0.055(2) Uani 0.408(5) 1 d D U P B 1
C60A C 0.8798(7) 0.3374(8) 0.5536(5) 0.0549(19) Uani 0.408(5) 1 d D U P B 1
H60A H 0.8628 0.3776 0.5084 0.066 Uiso 0.408(5) 1 calc R . P B 1
C61A C 0.9682(6) 0.3305(9) 0.5846(6) 0.0554(19) Uani 0.408(5) 1 d D U P B 1
H61A H 1.0116 0.3677 0.5602 0.067 Uiso 0.408(5) 1 calc R . P B 1
C62A C 0.9929(8) 0.2699(9) 0.6506(6) 0.0510(19) Uani 0.408(5) 1 d D U P B 1
H62A H 1.0531 0.2652 0.6703 0.061 Uiso 0.408(5) 1 calc R . P B 1
C63A C 0.9290(11) 0.2161(14) 0.6876(7) 0.055(2) Uani 0.408(5) 1 d D U P B 1
H63A H 0.9471 0.1748 0.7323 0.066 Uiso 0.408(5) 1 calc R . P B 1
C64A C 0.8408(11) 0.2213(14) 0.6614(7) 0.053(2) Uani 0.408(5) 1 d D U P B 1
H64A H 0.7972 0.1863 0.6878 0.064 Uiso 0.408(5) 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4378(13) . ?
S1 O1 1.4370(12) . ?
S1 O2 1.4408(13) . ?
S1 C45 1.8302(18) . ?
F1 C45 1.333(2) . ?
F2 C45 1.331(2) . ?
F3 C45 1.330(2) . ?
S2B O4B 1.407(7) . ?
S2B O5B 1.409(5) . ?
S2B O6B 1.416(4) . ?
S2B C46B 1.850(4) . ?
F4B C46B 1.318(6) . ?
F5B C46B 1.300(8) . ?
F6B C46B 1.327(6) . ?
S2A O6A 1.413(5) . ?
S2A O4A 1.463(4) . ?
S2A O5A 1.456(6) . ?
S2A C46A 1.799(3) . ?
F5A C46A 1.278(5) . ?
F6A C46A 1.337(5) . ?
F4A C46A 1.340(6) . ?
P1 P2 2.1572(5) . ?
P1 C1 1.8311(18) . ?
P2 P3 2.2588(5) . ?
P2 C12 1.8545(15) . ?
P3 P4 2.1637(5) . ?
P3 C23 1.8405(15) . ?
P4 C34 1.8205(17) . ?
N1 C1 1.360(2) . ?
N1 C2 1.386(2) . ?
N1 C4 1.489(2) . ?
N2 C1 1.355(2) . ?
N2 C3 1.388(2) . ?
N2 C7 1.487(2) . ?
N3 C12 1.3572(19) . ?
N3 C13 1.3829(19) . ?
N3 C15 1.4922(19) . ?
N4 C12 1.3517(19) . ?
N4 C14 1.3870(18) . ?
N4 C18 1.4837(18) . ?
N5 C23 1.3530(19) . ?
N5 C24 1.389(2) . ?
N5 C26 1.489(2) . ?
N6 C23 1.353(2) . ?
N6 C25 1.3873(19) . ?
N6 C29 1.4871(19) . ?
N7 C34 1.360(2) . ?
N7 C35 1.397(2) . ?
N7 C37 1.4839(19) . ?
N8 C34 1.361(2) . ?
N8 C36 1.390(2) . ?
N8 C40 1.487(2) . ?
C2 C3 1.363(3) . ?
C2 C10 1.499(2) . ?
C3 C11 1.491(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.522(3) . ?
C4 C6 1.518(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.513(3) . ?
C7 C9 1.511(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.362(2) . ?
C13 C21 1.4940(19) . ?
C14 C22 1.493(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.516(2) . ?
C15 C17 1.531(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.521(2) . ?
C18 C20 1.526(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.358(2) . ?
C24 C32 1.493(2) . ?
C25 C33 1.491(2) . ?
C26 H26 0.9800 . ?
C26 C27 1.520(3) . ?
C26 C28 1.526(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C30 1.514(3) . ?
C29 C31 1.528(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 C36 1.361(2) . ?
C35 C43 1.494(2) . ?
C36 C44 1.495(2) . ?
C37 H37 0.9800 . ?
C37 C38 1.520(3) . ?
C37 C39 1.525(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9800 . ?
C40 C41 1.524(2) . ?
C40 C42 1.523(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
F8 C53 1.355(3) . ?
C53 C54 1.379(3) . ?
C53 C58 1.370(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.373(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.375(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.395(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.370(4) . ?
C58 H58 0.9300 . ?
F9B C59B 1.369(7) . ?
C59B C64B 1.380(8) . ?
C59B C60B 1.381(8) . ?
C64B H64B 0.9300 . ?
C64B C63B 1.359(8) . ?
C63B H63B 0.9300 . ?
C63B C62B 1.364(9) . ?
C62B H62B 0.9300 . ?
C62B C61B 1.407(8) . ?
C61B H61B 0.9300 . ?
C61B C60B 1.363(7) . ?
C60B H60B 0.9300 . ?
F10A C65A 1.327(8) . ?
C65A C66A 1.3900 . ?
C65A C70A 1.3900 . ?
C66A H66A 0.9300 . ?
C66A C67A 1.3900 . ?
C67A H67A 0.9300 . ?
C67A C68A 1.3900 . ?
C68A H68A 0.9300 . ?
C68A C69A 1.3900 . ?
C69A H69A 0.9300 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9300 . ?
F7 C47 1.356(2) . ?
C47 C48 1.380(3) . ?
C47 C52 1.376(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(3) . ?
C52 H52 0.9300 . ?
F10B C65B 1.326(9) . ?
C65B C70B 1.376(11) . ?
C65B C66B 1.392(11) . ?
C70B H70B 0.9300 . ?
C70B C69B 1.358(11) . ?
C69B H69B 0.9300 . ?
C69B C68B 1.353(11) . ?
C68B H68B 0.9300 . ?
C68B C67B 1.399(11) . ?
C67B H67B 0.9300 . ?
C67B C66B 1.366(11) . ?
C66B H66B 0.9300 . ?
F9A C59A 1.364(9) . ?
C59A C60A 1.403(10) . ?
C59A C64A 1.384(11) . ?
C60A H60A 0.9300 . ?
C60A C61A 1.383(8) . ?
C61A H61A 0.9300 . ?
C61A C62A 1.366(9) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.368(11) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.346(11) . ?
C64A H64A 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
O3 S1 O2 114.46(8) . . ?
O3 S1 C45 102.88(9) . . ?
O1 S1 O3 115.10(9) . . ?
O1 S1 O2 115.66(9) . . ?
O1 S1 C45 102.74(8) . . ?
O2 S1 C45 103.48(8) . . ?
F1 C45 S1 111.18(13) . . ?
F2 C45 S1 112.18(12) . . ?
F2 C45 F1 107.33(16) . . ?
F3 C45 S1 111.48(12) . . ?
F3 C45 F1 107.25(15) . . ?
F3 C45 F2 107.17(16) . . ?
O4B S2B O5B 112.3(5) . . ?
O4B S2B O6B 117.2(4) . . ?
O4B S2B C46B 103.7(4) . . ?
O5B S2B O6B 113.8(4) . . ?
O5B S2B C46B 102.9(3) . . ?
O6B S2B C46B 104.9(3) . . ?
F4B C46B S2B 111.4(3) . . ?
F4B C46B F6B 105.7(4) . . ?
F5B C46B S2B 112.5(6) . . ?
F5B C46B F4B 109.3(5) . . ?
F5B C46B F6B 107.3(6) . . ?
F6B C46B S2B 110.2(3) . . ?
O6A S2A O4A 116.7(3) . . ?
O6A S2A O5A 118.0(3) . . ?
O6A S2A C46A 102.0(3) . . ?
O4A S2A C46A 101.3(2) . . ?
O5A S2A O4A 113.7(4) . . ?
O5A S2A C46A 101.1(4) . . ?
F5A C46A S2A 115.4(3) . . ?
F5A C46A F6A 102.6(3) . . ?
F5A C46A F4A 111.9(4) . . ?
F6A C46A S2A 111.9(3) . . ?
F6A C46A F4A 103.0(4) . . ?
F4A C46A S2A 111.0(3) . . ?
C1 P1 P2 97.61(5) . . ?
P1 P2 P3 96.53(2) . . ?
C12 P2 P1 109.70(5) . . ?
C12 P2 P3 96.06(5) . . ?
P4 P3 P2 110.11(2) . . ?
C23 P3 P2 93.97(5) . . ?
C23 P3 P4 102.04(5) . . ?
C34 P4 P3 97.17(5) . . ?
C1 N1 C2 109.82(14) . . ?
C1 N1 C4 122.67(15) . . ?
C2 N1 C4 127.50(15) . . ?
C1 N2 C3 109.99(14) . . ?
C1 N2 C7 122.68(14) . . ?
C3 N2 C7 127.31(15) . . ?
C12 N3 C13 109.43(12) . . ?
C12 N3 C15 123.62(12) . . ?
C13 N3 C15 126.94(12) . . ?
C12 N4 C14 109.61(12) . . ?
C12 N4 C18 123.83(12) . . ?
C14 N4 C18 126.49(13) . . ?
C23 N5 C24 109.24(13) . . ?
C23 N5 C26 123.84(13) . . ?
C24 N5 C26 126.91(13) . . ?
C23 N6 C25 109.32(13) . . ?
C23 N6 C29 123.91(13) . . ?
C25 N6 C29 126.71(13) . . ?
C34 N7 C35 109.65(13) . . ?
C34 N7 C37 122.98(14) . . ?
C35 N7 C37 126.40(14) . . ?
C34 N8 C36 110.05(13) . . ?
C34 N8 C40 121.91(13) . . ?
C36 N8 C40 127.96(13) . . ?
N1 C1 P1 126.24(13) . . ?
N2 C1 P1 126.62(12) . . ?
N2 C1 N1 106.25(14) . . ?
N1 C2 C10 125.33(17) . . ?
C3 C2 N1 107.07(15) . . ?
C3 C2 C10 127.60(18) . . ?
N2 C3 C11 124.72(16) . . ?
C2 C3 N2 106.85(16) . . ?
C2 C3 C11 128.42(17) . . ?
N1 C4 H4 106.8 . . ?
N1 C4 C5 110.91(15) . . ?
N1 C4 C6 112.17(17) . . ?
C5 C4 H4 106.8 . . ?
C6 C4 H4 106.8 . . ?
C6 C4 C5 112.88(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 106.6 . . ?
N2 C7 C8 111.80(16) . . ?
N2 C7 C9 111.43(14) . . ?
C8 C7 H7 106.6 . . ?
C9 C7 H7 106.6 . . ?
C9 C7 C8 113.29(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 P2 122.19(11) . . ?
N4 C12 P2 130.98(11) . . ?
N4 C12 N3 106.81(12) . . ?
N3 C13 C21 125.33(14) . . ?
C14 C13 N3 107.24(12) . . ?
C14 C13 C21 127.42(14) . . ?
N4 C14 C22 125.52(14) . . ?
C13 C14 N4 106.90(13) . . ?
C13 C14 C22 127.58(14) . . ?
N3 C15 H15 106.8 . . ?
N3 C15 C16 110.72(13) . . ?
N3 C15 C17 112.52(12) . . ?
C16 C15 H15 106.8 . . ?
C16 C15 C17 112.78(13) . . ?
C17 C15 H15 106.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18 106.6 . . ?
N4 C18 C19 111.98(13) . . ?
N4 C18 C20 110.80(12) . . ?
C19 C18 H18 106.6 . . ?
C19 C18 C20 113.67(14) . . ?
C20 C18 H18 106.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 P3 123.82(11) . . ?
N6 C23 P3 129.04(11) . . ?
N6 C23 N5 107.13(12) . . ?
N5 C24 C32 125.80(16) . . ?
C25 C24 N5 107.15(13) . . ?
C25 C24 C32 127.05(16) . . ?
N6 C25 C33 125.12(15) . . ?
C24 C25 N6 107.15(14) . . ?
C24 C25 C33 127.73(15) . . ?
N5 C26 H26 106.8 . . ?
N5 C26 C27 111.39(14) . . ?
N5 C26 C28 111.03(14) . . ?
C27 C26 H26 106.8 . . ?
C27 C26 C28 113.60(14) . . ?
C28 C26 H26 106.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29 106.6 . . ?
N6 C29 C30 111.81(15) . . ?
N6 C29 C31 111.12(14) . . ?
C30 C29 H29 106.6 . . ?
C30 C29 C31 113.65(16) . . ?
C31 C29 H29 106.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 H32A 109.5 . . ?
C24 C32 H32B 109.5 . . ?
C24 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 P4 130.51(11) . . ?
N7 C34 N8 106.27(13) . . ?
N8 C34 P4 122.75(12) . . ?
N7 C35 C43 124.87(14) . . ?
C36 C35 N7 107.07(14) . . ?
C36 C35 C43 127.99(15) . . ?
N8 C36 C44 125.11(14) . . ?
C35 C36 N8 106.95(14) . . ?
C35 C36 C44 127.94(15) . . ?
N7 C37 H37 106.4 . . ?
N7 C37 C38 112.94(14) . . ?
N7 C37 C39 109.92(14) . . ?
C38 C37 H37 106.4 . . ?
C38 C37 C39 114.14(15) . . ?
C39 C37 H37 106.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40 106.7 . . ?
N8 C40 C41 113.63(15) . . ?
N8 C40 C42 110.10(13) . . ?
C41 C40 H40 106.7 . . ?
C42 C40 H40 106.7 . . ?
C42 C40 C41 112.63(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F8 C53 C54 118.4(2) . . ?
F8 C53 C58 118.2(2) . . ?
C58 C53 C54 123.4(2) . . ?
C53 C54 H54 121.1 . . ?
C55 C54 C53 117.8(2) . . ?
C55 C54 H54 121.1 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(3) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 117.8(3) . . ?
C53 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
F9B C59B C64B 116.6(6) . . ?
F9B C59B C60B 119.0(6) . . ?
C64B C59B C60B 124.4(6) . . ?
C59B C64B H64B 122.0 . . ?
C63B C64B C59B 115.9(6) . . ?
C63B C64B H64B 122.0 . . ?
C64B C63B H63B 118.8 . . ?
C64B C63B C62B 122.5(6) . . ?
C62B C63B H63B 118.8 . . ?
C63B C62B H62B 120.0 . . ?
C63B C62B C61B 120.1(5) . . ?
C61B C62B H62B 120.0 . . ?
C62B C61B H61B 120.4 . . ?
C60B C61B C62B 119.3(6) . . ?
C60B C61B H61B 120.4 . . ?
C59B C60B H60B 121.1 . . ?
C61B C60B C59B 117.8(6) . . ?
C61B C60B H60B 121.1 . . ?
F10A C65A C66A 122.5(8) . . ?
F10A C65A C70A 117.4(8) . . ?
C66A C65A C70A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C65A C70A H70A 120.0 . . ?
C69A C70A C65A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
F7 C47 C48 118.41(17) . . ?
F7 C47 C52 118.41(17) . . ?
C52 C47 C48 123.18(17) . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.87(17) . . ?
C49 C48 H48 121.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.58(17) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 119.92(17) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.76(17) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 117.68(16) . . ?
C47 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
F10B C65B C70B 118.6(9) . . ?
F10B C65B C66B 116.9(10) . . ?
C70B C65B C66B 124.4(8) . . ?
C65B C70B H70B 121.5 . . ?
C69B C70B C65B 117.0(9) . . ?
C69B C70B H70B 121.5 . . ?
C70B C69B H69B 119.4 . . ?
C68B C69B C70B 121.2(9) . . ?
C68B C69B H69B 119.4 . . ?
C69B C68B H68B 119.5 . . ?
C69B C68B C67B 121.0(9) . . ?
C67B C68B H68B 119.5 . . ?
C68B C67B H67B 119.9 . . ?
C66B C67B C68B 120.1(9) . . ?
C66B C67B H67B 119.9 . . ?
C65B C66B H66B 121.9 . . ?
C67B C66B C65B 116.2(8) . . ?
C67B C66B H66B 121.9 . . ?
F9A C59A C60A 122.3(8) . . ?
F9A C59A C64A 115.1(9) . . ?
C64A C59A C60A 122.5(7) . . ?
C59A C60A H60A 121.8 . . ?
C61A C60A C59A 116.5(8) . . ?
C61A C60A H60A 121.8 . . ?
C60A C61A H61A 119.4 . . ?
C62A C61A C60A 121.2(8) . . ?
C62A C61A H61A 119.4 . . ?
C61A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0(8) . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A H63A 119.0 . . ?
C64A C63A C62A 122.0(9) . . ?
C64A C63A H63A 119.0 . . ?
C59A C64A H64A 121.1 . . ?
C63A C64A C59A 117.7(9) . . ?
C63A C64A H64A 121.1 . . ?

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
O3 S1 C45 F1 -177.50(13) . . . . ?
O3 S1 C45 F2 -57.31(16) . . . . ?
O3 S1 C45 F3 62.88(15) . . . . ?
O1 S1 C45 F1 62.65(15) . . . . ?
O1 S1 C45 F2 -177.16(15) . . . . ?
O1 S1 C45 F3 -56.97(15) . . . . ?
O2 S1 C45 F1 -58.06(14) . . . . ?
O2 S1 C45 F2 62.13(16) . . . . ?
O2 S1 C45 F3 -177.68(13) . . . . ?
O4B S2B C46B F4B -175.3(5) . . . . ?
O4B S2B C46B F5B 61.5(7) . . . . ?
O4B S2B C46B F6B -58.2(5) . . . . ?
O5B S2B C46B F4B -58.1(5) . . . . ?
O5B S2B C46B F5B 178.7(6) . . . . ?
O5B S2B C46B F6B 59.0(4) . . . . ?
O6B S2B C46B F4B 61.2(4) . . . . ?
O6B S2B C46B F5B -61.9(6) . . . . ?
O6B S2B C46B F6B 178.3(4) . . . . ?
O6A S2A C46A F5A -64.4(4) . . . . ?
O6A S2A C46A F6A 178.7(3) . . . . ?
O6A S2A C46A F4A 64.3(4) . . . . ?
O4A S2A C46A F5A 56.4(4) . . . . ?
O4A S2A C46A F6A -60.5(4) . . . . ?
O4A S2A C46A F4A -174.9(4) . . . . ?
O5A S2A C46A F5A 173.6(4) . . . . ?
O5A S2A C46A F6A 56.7(4) . . . . ?
O5A S2A C46A F4A -57.7(5) . . . . ?
P1 P2 C12 N3 -139.42(11) . . . . ?
P1 P2 C12 N4 42.60(15) . . . . ?
P2 P1 C1 N1 106.56(15) . . . . ?
P2 P1 C1 N2 -85.82(15) . . . . ?
P2 P3 C23 N5 -117.57(13) . . . . ?
P2 P3 C23 N6 61.64(14) . . . . ?
P3 P2 C12 N3 121.41(11) . . . . ?
P3 P2 C12 N4 -56.58(14) . . . . ?
P3 P4 C34 N7 59.15(15) . . . . ?
P3 P4 C34 N8 -129.74(12) . . . . ?
P4 P3 C23 N5 130.88(12) . . . . ?
P4 P3 C23 N6 -49.91(14) . . . . ?
N1 C2 C3 N2 -0.2(2) . . . . ?
N1 C2 C3 C11 179.2(2) . . . . ?
N3 C13 C14 N4 0.71(16) . . . . ?
N3 C13 C14 C22 -178.72(15) . . . . ?
N5 C24 C25 N6 0.29(18) . . . . ?
N5 C24 C25 C33 -179.87(16) . . . . ?
N7 C35 C36 N8 1.08(18) . . . . ?
N7 C35 C36 C44 -178.53(15) . . . . ?
C1 N1 C2 C3 1.0(2) . . . . ?
C1 N1 C2 C10 -179.1(2) . . . . ?
C1 N1 C4 C5 102.3(2) . . . . ?
C1 N1 C4 C6 -130.43(18) . . . . ?
C1 N2 C3 C2 -0.6(2) . . . . ?
C1 N2 C3 C11 179.94(19) . . . . ?
C1 N2 C7 C8 119.8(2) . . . . ?
C1 N2 C7 C9 -112.30(19) . . . . ?
C2 N1 C1 P1 168.30(14) . . . . ?
C2 N1 C1 N2 -1.4(2) . . . . ?
C2 N1 C4 C5 -76.4(2) . . . . ?
C2 N1 C4 C6 50.8(2) . . . . ?
C3 N2 C1 P1 -168.38(14) . . . . ?
C3 N2 C1 N1 1.2(2) . . . . ?
C3 N2 C7 C8 -61.7(3) . . . . ?
C3 N2 C7 C9 66.2(2) . . . . ?
C4 N1 C1 P1 -10.6(2) . . . . ?
C4 N1 C1 N2 179.70(15) . . . . ?
C4 N1 C2 C3 179.85(18) . . . . ?
C4 N1 C2 C10 -0.3(3) . . . . ?
C7 N2 C1 P1 10.4(2) . . . . ?
C7 N2 C1 N1 179.98(15) . . . . ?
C7 N2 C3 C2 -179.31(17) . . . . ?
C7 N2 C3 C11 1.3(3) . . . . ?
C10 C2 C3 N2 179.9(2) . . . . ?
C10 C2 C3 C11 -0.7(4) . . . . ?
C12 N3 C13 C14 -0.94(16) . . . . ?
C12 N3 C13 C21 179.99(14) . . . . ?
C12 N3 C15 C16 -98.33(16) . . . . ?
C12 N3 C15 C17 134.44(15) . . . . ?
C12 N4 C14 C13 -0.25(17) . . . . ?
C12 N4 C14 C22 179.20(14) . . . . ?
C12 N4 C18 C19 125.35(15) . . . . ?
C12 N4 C18 C20 -106.60(16) . . . . ?
C13 N3 C12 P2 -177.64(10) . . . . ?
C13 N3 C12 N4 0.78(16) . . . . ?
C13 N3 C15 C16 80.10(17) . . . . ?
C13 N3 C15 C17 -47.1(2) . . . . ?
C14 N4 C12 P2 177.90(11) . . . . ?
C14 N4 C12 N3 -0.32(16) . . . . ?
C14 N4 C18 C19 -58.01(19) . . . . ?
C14 N4 C18 C20 70.04(19) . . . . ?
C15 N3 C12 P2 1.03(19) . . . . ?
C15 N3 C12 N4 179.44(13) . . . . ?
C15 N3 C13 C14 -179.55(13) . . . . ?
C15 N3 C13 C21 1.4(2) . . . . ?
C18 N4 C12 P2 -5.0(2) . . . . ?
C18 N4 C12 N3 176.81(13) . . . . ?
C18 N4 C14 C13 -177.29(13) . . . . ?
C18 N4 C14 C22 2.2(2) . . . . ?
C21 C13 C14 N4 179.76(14) . . . . ?
C21 C13 C14 C22 0.3(3) . . . . ?
C23 N5 C24 C25 -0.03(18) . . . . ?
C23 N5 C24 C32 179.28(18) . . . . ?
C23 N5 C26 C27 117.00(17) . . . . ?
C23 N5 C26 C28 -115.33(16) . . . . ?
C23 N6 C25 C24 -0.46(18) . . . . ?
C23 N6 C25 C33 179.70(15) . . . . ?
C23 N6 C29 C30 -119.82(17) . . . . ?
C23 N6 C29 C31 112.02(17) . . . . ?
C24 N5 C23 P3 179.11(11) . . . . ?
C24 N5 C23 N6 -0.25(17) . . . . ?
C24 N5 C26 C27 -63.9(2) . . . . ?
C24 N5 C26 C28 63.7(2) . . . . ?
C25 N6 C23 P3 -178.88(12) . . . . ?
C25 N6 C23 N5 0.43(17) . . . . ?
C25 N6 C29 C30 63.3(2) . . . . ?
C25 N6 C29 C31 -64.9(2) . . . . ?
C26 N5 C23 P3 -1.7(2) . . . . ?
C26 N5 C23 N6 178.97(14) . . . . ?
C26 N5 C24 C25 -179.22(15) . . . . ?
C26 N5 C24 C32 0.1(3) . . . . ?
C29 N6 C23 P3 3.7(2) . . . . ?
C29 N6 C23 N5 -176.94(14) . . . . ?
C29 N6 C25 C24 176.83(15) . . . . ?
C29 N6 C25 C33 -3.0(3) . . . . ?
C32 C24 C25 N6 -179.01(18) . . . . ?
C32 C24 C25 C33 0.8(3) . . . . ?
C34 N7 C35 C36 -0.71(18) . . . . ?
C34 N7 C35 C43 176.44(16) . . . . ?
C34 N7 C37 C38 -132.78(16) . . . . ?
C34 N7 C37 C39 98.48(18) . . . . ?
C34 N8 C36 C35 -1.11(18) . . . . ?
C34 N8 C36 C44 178.51(15) . . . . ?
C34 N8 C40 C41 141.06(15) . . . . ?
C34 N8 C40 C42 -91.54(18) . . . . ?
C35 N7 C34 P4 172.24(12) . . . . ?
C35 N7 C34 N8 0.02(17) . . . . ?
C35 N7 C37 C38 59.7(2) . . . . ?
C35 N7 C37 C39 -69.0(2) . . . . ?
C36 N8 C34 P4 -172.30(11) . . . . ?
C36 N8 C34 N7 0.66(17) . . . . ?
C36 N8 C40 C41 -42.5(2) . . . . ?
C36 N8 C40 C42 84.9(2) . . . . ?
C37 N7 C34 P4 2.9(2) . . . . ?
C37 N7 C34 N8 -169.33(14) . . . . ?
C37 N7 C35 C36 168.19(15) . . . . ?
C37 N7 C35 C43 -14.7(3) . . . . ?
C40 N8 C34 P4 4.7(2) . . . . ?
C40 N8 C34 N7 177.65(14) . . . . ?
C40 N8 C36 C35 -177.86(15) . . . . ?
C40 N8 C36 C44 1.8(3) . . . . ?
C43 C35 C36 N8 -175.95(16) . . . . ?
C43 C35 C36 C44 4.4(3) . . . . ?
F8 C53 C54 C55 -178.0(2) . . . . ?
F8 C53 C58 C57 178.1(2) . . . . ?
C53 C54 C55 C56 -1.7(4) . . . . ?
C54 C53 C58 C57 -2.5(4) . . . . ?
C54 C55 C56 C57 0.7(5) . . . . ?
C55 C56 C57 C58 -0.6(5) . . . . ?
C56 C57 C58 C53 1.4(4) . . . . ?
C58 C53 C54 C55 2.6(4) . . . . ?
F9B C59B C64B C63B 179.1(10) . . . . ?
F9B C59B C60B C61B -177.4(9) . . . . ?
C59B C64B C63B C62B -1.2(15) . . . . ?
C64B C59B C60B C61B 2.8(15) . . . . ?
C64B C63B C62B C61B 1.8(12) . . . . ?
C63B C62B C61B C60B -0.1(11) . . . . ?
C62B C61B C60B C59B -2.1(11) . . . . ?
C60B C59B C64B C63B -1.2(17) . . . . ?
F10A C65A C66A C67A -177.7(11) . . . . ?
F10A C65A C70A C69A 177.8(10) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C65A C70A C69A 0.0 . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A C65A 0.0 . . . . ?
C70A C65A C66A C67A 0.0 . . . . ?
F7 C47 C48 C49 178.98(15) . . . . ?
F7 C47 C52 C51 -179.73(15) . . . . ?
C47 C48 C49 C50 0.8(3) . . . . ?
C48 C47 C52 C51 -0.2(3) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C49 C50 C51 C52 -0.3(3) . . . . ?
C50 C51 C52 C47 0.7(3) . . . . ?
C52 C47 C48 C49 -0.5(3) . . . . ?
F10B C65B C70B C69B -179.6(12) . . . . ?
F10B C65B C66B C67B -178.2(10) . . . . ?
C65B C70B C69B C68B -2.1(18) . . . . ?
C70B C65B C66B C67B 2(2) . . . . ?
C70B C69B C68B C67B 1.9(19) . . . . ?
C69B C68B C67B C66B 0.5(16) . . . . ?
C68B C67B C66B C65B -2.5(17) . . . . ?
C66B C65B C70B C69B -0.1(19) . . . . ?
F9A C59A C60A C61A -177.4(11) . . . . ?
F9A C59A C64A C63A 175.8(16) . . . . ?
C59A C60A C61A C62A 1.1(16) . . . . ?
C60A C59A C64A C63A -3(2) . . . . ?
C60A C61A C62A C63A -1.2(18) . . . . ?
C61A C62A C63A C64A -1(2) . . . . ?
C62A C63A C64A C59A 2(3) . . . . ?
C64A C59A C60A C61A 0.9(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.807
####################################################################### 
# 
# 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_kt315_ap
_database_code_depnum_ccdc_archive 'CCDC 2392029'
loop_
_audit_author_name
_audit_author_address
'Karolina Trabitsch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(PHDI)Co(μ3:η4,η1,η1-P7LC){W(CO)5}2]'
_chemical_formula_moiety         'C59 H62 Co N4 O10 P7 W2, 1.5(C7 H8)'
_chemical_formula_sum            'C69.50 H74 Co N4 O10 P7 W2'
_chemical_formula_weight         1768.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         C70H75CoN4O10P7W2
_chemical_oxdiff_usercomment     'from Toluene-nHex'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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                   12.23045(8)
_cell_length_b                   15.87651(6)
_cell_length_c                   20.32376(7)
_cell_angle_alpha                95.1122(3)
_cell_angle_beta                 106.5990(5)
_cell_angle_gamma                101.5319(5)
_cell_volume                     3660.40(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    55601
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      75.0450
_cell_measurement_theta_min      2.3890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.354
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1758
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 5 0.0364
7 -6 -5 0.0679
3 -9 -6 0.0630
-6 -3 -1 0.0270
5 0 -12 0.0837
7 -1 1 0.0372
-8 2 3 0.0217
4 7 0 0.0189
6 -8 1 0.0538
0 -10 2 0.0367
0 10 -1 0.0222
0 5 10 0.0609
4 -4 9 0.0675
0 -6 11 0.0770
8 -2 -6 0.0579
-2 9 -6 0.0509

_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.059
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
0.2263 8.3413 5.1762 -0.3480 0.0043 0.9375
6.8867 -6.2661 -5.2099 -0.6644 0.0196 -0.7472
3.1476 -8.6848 -6.0229 -0.0815 0.0065 -0.9967
-6.3552 -3.0775 -0.7353 0.9512 -0.0219 -0.3077
5.4440 0.1711 -11.7693 -0.5387 -0.7078 -0.4569
7.3867 -1.3241 0.8951 -0.9707 0.2309 -0.0672
-7.9032 1.8162 2.6505 0.9670 -0.0225 0.2539
3.7854 7.3169 0.4769 -0.7190 -0.2113 0.6621
5.5131 -8.4958 0.8580 -0.5199 0.4957 -0.6957
-0.0672 -10.0797 1.9518 0.2553 0.5465 -0.7976
-0.3595 10.1435 -0.7205 -0.2203 -0.4735 0.8528
0.0684 4.9257 9.8927 -0.3114 0.4583 0.8325
4.0418 -4.3523 8.6675 -0.5678 0.8229 -0.0187
0.3451 -5.6410 11.3362 -0.0803 0.9964 -0.0277
7.8493 -1.9340 -5.6130 -0.9068 -0.1714 -0.3851
-1.6101 9.3075 -6.3231 0.0647 -0.8330 0.5494

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80748
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.316
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  74.00   0.50    0.25    --   79.75 -73.00  45.86   58
  2  ω     42.00  82.00   0.50    0.25    --   79.75  -4.00  37.28   80
  3  ω     44.00  72.00   0.50    0.25    --   79.75 -73.00 -54.45   56
  4  ω     43.00  68.00   0.50    0.25    --   79.75 -74.00-121.97   50
  5  ω     41.00  67.00   0.50    0.25    --   79.75  -4.00-168.43   52
  6  ω     48.00 116.00   0.50    0.25    --   79.75  -3.00 -97.31  136
  7  ω     40.00  75.00   0.50    0.25    --   79.75  -4.00 158.87   70
  8  ω     46.00  71.00   0.50    0.25    --   79.75 -81.00 173.99   50
  9  ω     56.00 106.00   0.50    0.25    --   79.75-123.00 178.08  100
 10  ω     81.00 106.00   0.50    0.25    --   79.75-123.00 105.85   50
 11  ω     44.00  83.00   0.50    0.25    --   79.75-115.00 145.01   78
 12  ω     39.00  64.00   0.50    0.25    --   79.75-123.00 105.85   50
 13  ω     48.00 110.00   0.50    0.25    --   79.75-129.00  44.03  124
 14  ω     40.00  96.00   0.50    0.25    --   79.75-108.00  38.52  112
 15  ω     50.00  87.00   0.50    0.25    --   79.75-102.00 118.01   74
 16  ω     41.00  88.00   0.50    0.25    --   79.75-114.00  13.43   94
 17  ω     70.00 105.00   0.50    0.25    --   79.75-122.00 -20.88   70
 18  ω     43.00  90.00   0.50    0.25    --   79.75-101.00 -48.74   94
 19  ω     40.00 108.00   0.50    0.25    --   79.75-126.00-119.14  136
 20  ω     41.00  82.00   0.50    0.25    --   79.75-102.00-114.16   82
 21  ω     31.00  69.00   0.50    0.25    --   62.92 -95.00 -90.00   76
 22  ω     26.00  51.00   0.50    0.25    --   62.92 -95.00 -30.00   50
 23  ω     25.00  50.00   0.50    0.25    --   62.92 -95.00  30.00   50
 24  ω     29.00  59.00   0.50    0.25    --   62.92 -95.00  60.00   60
 25  ω     25.00  63.00   0.50    0.25    --   62.92 -95.00  90.00   76
 26  ω     26.00  81.00   0.50    0.25    --   62.92   0.00 120.00  110
 27  ω     66.00  91.00   0.50    0.25    --   79.75  23.00 164.33   50
 28  ω     91.00 116.00   0.50    0.25    --   79.75  47.00  81.93   50
 29  ω     94.00 120.00   0.50    0.25    --   79.75  21.00 118.92   52
 30  ω     74.00 122.00   0.50    0.25    --   79.75  21.00  75.68   96
 31  ω     94.00 120.00   0.50    0.25    --   79.75  38.00  -0.88   52
 32  ω     98.00 125.00   0.50    0.25    --   79.75  45.00 -40.70   54
 33  ω     63.00  95.00   0.50    0.25    --   79.75  21.00 -46.64   64
 34  ω     68.00 114.00   0.50    0.25    --   79.75  18.00 -20.27   92
 35  ω     73.00 103.00   0.50    0.25    --   62.92  15.00  30.00   60
 36  ω     40.00 103.00   0.50    0.25    --   62.92  15.00 -60.00  126
 37  ω    101.00 126.00   0.50    0.25    --   79.75  20.00-122.11   50
 38  ω     58.00  91.00   0.50    0.25    --   79.75  20.00-122.11   66
 39  ω     88.00 126.00   0.50    0.25    --   79.75  20.00-170.30   76
 40  ω     32.00 108.00   0.50    0.25    --   62.92  15.00-150.00  152
 41  ω     34.00  66.00   0.50    0.25    --   62.92  15.00  30.00   64
 42  ω     32.00  76.00   0.50    0.25    --   62.92   0.00   0.00   88
 43  ω    -80.00 -55.00   0.50    0.25    --  -78.25  91.00 159.94   50
 44  ω   -115.00 -66.00   0.50    0.25    --  -78.25 139.00  86.48   98
 45  ω   -116.00 -90.00   0.50    0.25    --  -78.25 141.00  32.05   52
 46  ω   -115.00 -86.00   0.50    0.25    --  -78.25 139.00-101.33   58
 47  ω   -115.00 -85.00   0.50    0.25    --  -78.25 139.00-141.20   60
 48  ω   -109.00 -78.00   0.50    0.25    --  -78.25 130.00-148.19   62
 49  ω    -73.00 -44.00   0.50    0.25    --  -78.25 130.00-148.19   58
 50  ω    -64.00 -38.00   0.50    0.25    --  -78.25 139.00-101.33   52
 51  ω   -100.00 -48.00   0.50    0.25    --  -73.66 125.00 -60.00  104
 52  ω   -100.00 -66.00   0.50    0.25    --  -73.66 125.00  30.00   68
 53  ω    -98.00 -34.00   0.50    0.25    --  -73.66 125.00  90.00  128
 54  ω    -69.00 -42.00   0.50    0.25    --  -73.66 125.00 120.00   54
 55  ω   -113.00 -77.00   0.50    0.25    --  -78.25 136.00 178.06   72
 56  ω   -101.00 -75.00   0.50    0.25    --  -78.25 123.00 131.28   52
 57  ω   -100.00 -75.00   0.50    0.25    --  -73.66 125.00 120.00   50
 58  ω    -65.00 -39.00   0.50    0.25    --  -78.25 123.00 131.28   52
 59  ω    -62.00 -37.00   0.50    0.25    --  -78.25 119.00  78.98   50
 60  ω    -90.00 -65.00   0.50    0.25    --  -78.25 101.00 153.92   50
 61  ω    -99.00 -73.00   0.50    0.25    --  -78.25 115.00   0.39   52
 62  ω    -75.00 -49.00   0.50    0.25    --  -78.25 114.00 -10.68   52
 63  ω   -100.00 -51.00   0.50    0.25    --  -73.66 125.00-180.00   98
 64  ω    -69.00 -44.00   0.50    0.25    --  -78.25  62.00-132.12   50
 65  ω    -68.00 -43.00   0.50    0.25    --  -78.25  61.00 -90.06   50
 66  ω    -64.00 -39.00   0.50    0.25    --  -78.25  58.00 173.30   50
 67  ω   -107.00 -82.00   0.50    0.25    --  -78.25 -85.00  88.22   50
 68  ω   -113.00 -81.00   0.50    0.25    --  -78.25 -79.00  54.80   64
 69  ω   -117.00 -88.00   0.50    0.25    --  -78.25-116.00 -94.98   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1343341000
_diffrn_orient_matrix_UB_12      -0.0276746000
_diffrn_orient_matrix_UB_13      -0.0167660000
_diffrn_orient_matrix_UB_21      0.0157467000
_diffrn_orient_matrix_UB_22      -0.0413804000
_diffrn_orient_matrix_UB_23      0.0668238000
_diffrn_orient_matrix_UB_31      0.0015606000
_diffrn_orient_matrix_UB_32      0.0870234000
_diffrn_orient_matrix_UB_33      0.0408084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14349
_reflns_number_total             14877
_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 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         14877
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+4.8026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C72-C69
 1.51 with sigma of 0.02
 C69-C70 = C69-C68 = C71-C66
 1.39 with sigma of 0.02
 C70-C71 = C66-C67 = C67-C68
 1.38 with sigma of 0.02
 C69-C71
 2.42 with sigma of 0.04
 C70-C66
 2.39 with sigma of 0.04
 C69-C67
 2.41 with sigma of 0.04
 C71-C67 = C66-C68
 2.4 with sigma of 0.04
 C72-C70 = C72-C68
 2.52 with sigma of 0.04
 C73-C65 \\sim C73-C65A
 with sigma of 0.02
 C69-C70 \\sim C70-C71 \\sim C71-C66 \\sim C66-C67 \\sim C67-C68 \\sim C68-C69
 with sigma of 0.02
 C69-C67 \\sim C69-C71 \\sim C68-C66 \\sim C70-C68 \\sim C71-C67 \\sim C70-C66
 with sigma of 0.04
 C72-C68 \\sim C72-C70
 with sigma of 0.04
 C47-C49 \\sim C47-C49A
 with sigma of 0.02
3. Restrained planarity
 C72, C69, C70, C71, C66, C67, C68
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C63 \\sim C62 \\sim C73 \\sim C60 \\sim C61 \\sim C64 \\sim C65 \\sim C65A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C72 \\sim C69 \\sim C70 \\sim C71 \\sim C66 \\sim C67 \\sim C68: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 C72, C69, C70, C71, C66, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
 Sof(H47A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(2)
 Sof(H47)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(2)
 Fixed Sof: C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C69(0.5) C70(0.5) H70(0.5)
 C71(0.5) H71(0.5) C66(0.5) H66(0.5) C67(0.5) H67(0.5) C68(0.5) H68(0.5)
7.a Ternary CH refined with riding coordinates:
 C42(H42), C24(H24), C21(H21), C33(H33), C36(H36), C47(H47), C47(H47A)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C30(H30), C31(H31), C12(H12), C7(H7), C17(H17), C4(H4), C5(H5),
 C29(H29), C6(H6), C19(H19), C10(H10), C11(H11), C18(H18), C70(H70), C71(H71),
 C66(H66), C67(H67), C68(H68), C63(H63), C62(H62), C60(H60), C61(H61), C64(H64)
7.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C34(H34A,H34B,H34C), C46(H46A,H46B,
 H46C), C44(H44A,H44B,H44C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C38(H38A,
 H38B,H38C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C72(H72A,H72B,
 H72C), C65(H65A,H65B,H65C), C65A(H65D,H65E,H65F), C49A(H49D,H49E,H49F)
;
_atom_sites_solution_hydrogens   geom
_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
W2 W 0.85405(2) 0.60864(2) 0.77085(2) 0.02329(3) Uani 1 1 d . . . . .
W1 W 0.15687(2) 0.39891(2) 0.62052(2) 0.02599(4) Uani 1 1 d . . . . .
Co1 Co 0.54284(3) 0.30760(2) 0.78047(2) 0.01674(7) Uani 1 1 d . . . . .
P6 P 0.60491(5) 0.45595(4) 0.82842(3) 0.01960(11) Uani 1 1 d . . . . .
P4 P 0.64016(5) 0.37049(4) 0.70619(3) 0.02025(11) Uani 1 1 d . . . . .
P5 P 0.65437(5) 0.50863(4) 0.74172(3) 0.01951(11) Uani 1 1 d . . . . .
P7 P 0.42046(5) 0.40306(4) 0.78871(3) 0.02040(11) Uani 1 1 d . . . . .
P1 P 0.50547(5) 0.51931(4) 0.65523(3) 0.02001(11) Uani 1 1 d . . . . .
P3 P 0.45304(5) 0.31556(4) 0.66390(3) 0.02111(11) Uani 1 1 d . . . . .
P2 P 0.37290(5) 0.42445(4) 0.67974(3) 0.02017(11) Uani 1 1 d . . . . .
N3 N 0.44430(18) 0.67084(12) 0.71337(10) 0.0221(4) Uani 1 1 d . . . . .
N2 N 0.55020(16) 0.26743(12) 0.86687(10) 0.0194(4) Uani 1 1 d . . . . .
O4 O 0.11535(18) 0.46644(14) 0.76137(11) 0.0397(5) Uani 1 1 d . . . . .
O7 O 0.94934(19) 0.46171(14) 0.85193(11) 0.0397(5) Uani 1 1 d . . . . .
N1 N 0.56972(16) 0.19507(12) 0.76070(10) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.4566(2) 0.67140(14) 0.60886(11) 0.0263(4) Uani 1 1 d . . . . .
O10 O 0.7435(2) 0.75363(13) 0.69710(12) 0.0438(5) Uani 1 1 d . . . . .
O9 O 0.8444(2) 0.69126(15) 0.91712(11) 0.0463(5) Uani 1 1 d . . . . .
O6 O 0.8878(2) 0.52663(16) 0.63111(12) 0.0517(6) Uani 1 1 d . . . . .
O8 O 1.10997(18) 0.72457(16) 0.80576(13) 0.0521(6) Uani 1 1 d . . . . .
C1 C 0.5844(2) 0.14593(14) 0.81247(12) 0.0201(4) Uani 1 1 d . . . . .
O5 O 0.1652(2) 0.59325(15) 0.59143(13) 0.0535(6) Uani 1 1 d . . . . .
O1 O -0.11708(19) 0.34235(18) 0.55170(13) 0.0540(6) Uani 1 1 d . . . . .
C27 C 0.5328(2) 0.31949(15) 0.92263(12) 0.0203(4) Uani 1 1 d . . . . .
O3 O 0.1324(2) 0.20920(15) 0.66289(14) 0.0541(6) Uani 1 1 d . . . . .
C2 C 0.57308(19) 0.18824(15) 0.87453(12) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.1951(2) 0.34358(19) 0.47553(12) 0.0576(6) Uani 1 1 d . . . . .
C15 C 0.5873(2) 0.16611(14) 0.69659(12) 0.0219(5) Uani 1 1 d . . . . .
C14 C 0.6165(2) 0.06153(15) 0.81113(13) 0.0221(5) Uani 1 1 d . . . . .
C42 C 0.4558(2) 0.64483(15) 0.78299(12) 0.0238(5) Uani 1 1 d . . . . .
H42 H 0.473392 0.585981 0.780848 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6392(2) 0.07241(16) 0.93835(13) 0.0259(5) Uani 1 1 d . . . . .
C32 C 0.4171(2) 0.31168(16) 0.92524(13) 0.0245(5) Uani 1 1 d . . . . .
C9 C 0.6556(2) 0.03144(15) 0.87560(13) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.6168(2) 0.00954(15) 0.75074(14) 0.0260(5) Uani 1 1 d . . . . .
H13 H 0.582388 0.024287 0.706460 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6303(2) 0.37639(16) 0.97265(12) 0.0245(5) Uani 1 1 d . . . . .
C3 C 0.5912(2) 0.14710(15) 0.93752(12) 0.0231(5) Uani 1 1 d . . . . .
C39 C 0.4710(2) 0.62630(15) 0.66307(12) 0.0223(5) Uani 1 1 d . . . . .
C41 C 0.4181(2) 0.74403(16) 0.62508(13) 0.0277(5) Uani 1 1 d . . . . .
C56 C 0.9167(2) 0.51351(17) 0.82201(14) 0.0292(5) Uani 1 1 d . . . . .
C40 C 0.4114(2) 0.74432(15) 0.69117(13) 0.0250(5) Uani 1 1 d . . . . .
C20 C 0.7027(2) 0.18004(15) 0.69285(13) 0.0255(5) Uani 1 1 d . . . . .
C16 C 0.4884(2) 0.12391(15) 0.63931(13) 0.0279(5) Uani 1 1 d . . . . .
C58 C 0.8454(2) 0.66173(18) 0.86427(14) 0.0319(6) Uani 1 1 d . . . . .
C59 C 0.7838(2) 0.70161(17) 0.72306(14) 0.0308(5) Uani 1 1 d . . . . .
C30 C 0.4973(3) 0.41429(18) 1.03197(14) 0.0354(6) Uani 1 1 d . . . . .
H30 H 0.485543 0.445910 1.070293 0.043 Uiso 1 1 calc R U . . .
C53 C 0.1320(2) 0.44107(17) 0.71182(14) 0.0298(5) Uani 1 1 d . . . . .
C31 C 0.4026(3) 0.36036(18) 0.98160(14) 0.0319(6) Uani 1 1 d . . . . .
H31 H 0.325969 0.356135 0.985182 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8104(2) 0.22640(16) 0.75305(14) 0.0281(5) Uani 1 1 d . . . . .
H24 H 0.783805 0.260720 0.786646 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6654(2) -0.06164(16) 0.75433(15) 0.0300(5) Uani 1 1 d . . . . .
H12 H 0.665073 -0.094791 0.712955 0.036 Uiso 1 1 calc R U . . .
C50 C -0.0173(2) 0.3650(2) 0.57616(15) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.6649(3) 0.03537(18) 0.99964(15) 0.0345(6) Uani 1 1 d . . . . .
H7 H 0.699366 -0.013278 1.000631 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5105(3) 0.09229(17) 0.57856(14) 0.0370(7) Uani 1 1 d . . . . .
H17 H 0.446230 0.063855 0.538906 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3639(2) 0.10619(17) 0.64413(15) 0.0332(6) Uani 1 1 d . . . . .
H21 H 0.360270 0.154945 0.677542 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5657(2) 0.17630(17) 0.99799(13) 0.0299(5) Uani 1 1 d . . . . .
H4 H 0.530421 0.224425 0.998183 0.036 Uiso 1 1 calc R U . . .
C52 C 0.1442(2) 0.27670(18) 0.64706(16) 0.0350(6) Uani 1 1 d . . . . .
C5 C 0.5904(3) 0.13731(18) 1.05655(14) 0.0351(6) Uani 1 1 d . . . . .
H5 H 0.571860 0.158724 1.096210 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6088(3) 0.42281(17) 1.02731(13) 0.0310(6) Uani 1 1 d . . . . .
H29 H 0.672796 0.461265 1.062176 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7560(2) 0.38672(18) 0.97094(14) 0.0309(5) Uani 1 1 d . . . . .
H33 H 0.753029 0.364610 0.922672 0.037 Uiso 1 1 calc R U . . .
C45 C 0.3758(3) 0.81016(17) 0.73280(14) 0.0327(6) Uani 1 1 d . . . . .
H45A H 0.348218 0.852381 0.703685 0.049 Uiso 1 1 calc R U . . .
H45B H 0.443321 0.840427 0.772726 0.049 Uiso 1 1 calc R U . . .
H45C H 0.312492 0.780846 0.749303 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3412(2) 0.63519(18) 0.80032(13) 0.0307(5) Uani 1 1 d . . . . .
H43A H 0.338001 0.593252 0.832709 0.046 Uiso 1 1 calc R U . . .
H43B H 0.274804 0.614407 0.757607 0.046 Uiso 1 1 calc R U . . .
H43C H 0.336883 0.691705 0.821806 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6419(3) 0.06709(19) 1.05815(15) 0.0381(6) Uani 1 1 d . . . . .
H6 H 0.661097 0.041248 1.099066 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7176(3) 0.14610(17) 0.63075(15) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.794416 0.153908 0.626819 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7078(2) -0.03992(17) 0.87754(15) 0.0310(5) Uani 1 1 d . . . . .
H10 H 0.739123 -0.057601 0.921088 0.037 Uiso 1 1 calc R U . . .
C51 C 0.1814(3) 0.3621(2) 0.52727(15) 0.0379(6) Uani 1 1 d . . . . .
C34 C 0.8239(3) 0.4828(2) 0.98914(15) 0.0400(7) Uani 1 1 d . . . . .
H34A H 0.839251 0.503128 1.038612 0.060 Uiso 1 1 calc R U . . .
H34B H 0.777055 0.518023 0.961258 0.060 Uiso 1 1 calc R U . . .
H34C H 0.898571 0.488492 0.979115 0.060 Uiso 1 1 calc R U . . .
C36 C 0.3118(2) 0.24936(18) 0.87225(15) 0.0313(6) Uani 1 1 d . . . . .
H36 H 0.332283 0.239557 0.828384 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7150(2) -0.08499(17) 0.81858(15) 0.0327(6) Uani 1 1 d . . . . .
H11 H 0.753491 -0.131562 0.821675 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3869(3) 0.80720(19) 0.57692(15) 0.0382(7) Uani 1 1 d . . . . .
H46A H 0.337653 0.840595 0.592977 0.057 Uiso 1 1 calc R U . . .
H46B H 0.343862 0.775536 0.530024 0.057 Uiso 1 1 calc R U . . .
H46C H 0.458828 0.846972 0.576096 0.057 Uiso 1 1 calc R U . . .
C57 C 1.0173(2) 0.68287(19) 0.79360(15) 0.0355(6) Uani 1 1 d . . . . .
C44 C 0.5609(2) 0.70622(18) 0.83715(14) 0.0310(5) Uani 1 1 d . . . . .
H44A H 0.545639 0.764337 0.842469 0.047 Uiso 1 1 calc R U . . .
H44B H 0.630747 0.709347 0.822145 0.047 Uiso 1 1 calc R U . . .
H44C H 0.573963 0.684511 0.881741 0.047 Uiso 1 1 calc R U . . .
C55 C 0.8729(2) 0.55488(18) 0.68009(15) 0.0328(6) Uani 1 1 d . . . . .
C25 C 0.8982(3) 0.28999(18) 0.72950(17) 0.0381(6) Uani 1 1 d . . . . .
H25A H 0.933084 0.257270 0.701088 0.057 Uiso 1 1 calc R U . . .
H25B H 0.960273 0.324734 0.770356 0.057 Uiso 1 1 calc R U . . .
H25C H 0.857570 0.328625 0.701996 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4814(3) 0.64522(19) 0.54311(14) 0.0373(7) Uani 1 1 d D . . . .
H47 H 0.531910 0.602958 0.555007 0.045 Uiso 0.811(8) 1 calc R U P A 1
H47A H 0.476686 0.701656 0.525515 0.045 Uiso 0.189(8) 1 calc R U P A 2
C18 C 0.6228(3) 0.10166(18) 0.57540(14) 0.0390(7) Uani 1 1 d . . . . .
H18 H 0.635200 0.077188 0.534522 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8752(2) 0.16330(19) 0.79212(17) 0.0386(6) Uani 1 1 d . . . . .
H26A H 0.821460 0.123898 0.809718 0.058 Uiso 1 1 calc R U . . .
H26B H 0.942249 0.196432 0.831155 0.058 Uiso 1 1 calc R U . . .
H26C H 0.903094 0.129332 0.760412 0.058 Uiso 1 1 calc R U . . .
C38 C 0.2019(3) 0.2858(2) 0.85497(18) 0.0454(8) Uani 1 1 d . . . . .
H38A H 0.170872 0.285639 0.894397 0.068 Uiso 1 1 calc R U . . .
H38B H 0.142402 0.249479 0.813792 0.068 Uiso 1 1 calc R U . . .
H38C H 0.222136 0.345449 0.845645 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2715(3) 0.1043(2) 0.57440(17) 0.0466(8) Uani 1 1 d . . . . .
H23A H 0.294897 0.156450 0.554577 0.070 Uiso 1 1 calc R U . . .
H23B H 0.195398 0.102885 0.581702 0.070 Uiso 1 1 calc R U . . .
H23C H 0.265179 0.052338 0.542362 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3319(3) 0.02141(18) 0.67244(18) 0.0446(7) Uani 1 1 d . . . . .
H22A H 0.336624 -0.027662 0.641372 0.067 Uiso 1 1 calc R U . . .
H22B H 0.251748 0.013033 0.675110 0.067 Uiso 1 1 calc R U . . .
H22C H 0.386730 0.024686 0.718915 0.067 Uiso 1 1 calc R U . . .
C54 C 0.1634(3) 0.5231(2) 0.60007(15) 0.0358(6) Uani 1 1 d . . . . .
C35 C 0.8238(3) 0.3339(2) 1.02081(17) 0.0454(7) Uani 1 1 d . . . . .
H35A H 0.904762 0.343991 1.019491 0.068 Uiso 1 1 calc R U . . .
H35B H 0.785717 0.271870 1.006546 0.068 Uiso 1 1 calc R U . . .
H35C H 0.823971 0.352327 1.068187 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2828(3) 0.1600(2) 0.89575(19) 0.0455(7) Uani 1 1 d . . . . .
H37A H 0.348819 0.132334 0.900049 0.068 Uiso 1 1 calc R U . . .
H37B H 0.212213 0.122872 0.861295 0.068 Uiso 1 1 calc R U . . .
H37C H 0.268956 0.167991 0.940820 0.068 Uiso 1 1 calc R U . . .
C48 C 0.3722(3) 0.5934(3) 0.48912(16) 0.0567(10) Uani 1 1 d . . . . .
H48A H 0.313245 0.628220 0.479747 0.085 Uiso 1 1 calc R U . . .
H48B H 0.341508 0.540482 0.505864 0.085 Uiso 1 1 calc R U . . .
H48C H 0.390000 0.577512 0.446289 0.085 Uiso 1 1 calc R U . . .
C49 C 0.5583(3) 0.7209(2) 0.52287(19) 0.0388(10) Uani 0.811(8) 1 d D . P A 1
H49A H 0.592873 0.697969 0.489257 0.058 Uiso 0.811(8) 1 calc R U P A 1
H49B H 0.621038 0.753193 0.564424 0.058 Uiso 0.811(8) 1 calc R U P A 1
H49C H 0.510065 0.759874 0.501990 0.058 Uiso 0.811(8) 1 calc R U P A 1
C72 C 1.0359(8) -0.1044(8) 0.8882(6) 0.098(2) Uani 0.5 1 d D U P B -1
H72A H 0.961611 -0.146749 0.864007 0.147 Uiso 0.5 1 calc R U P B -1
H72B H 1.096342 -0.135265 0.908242 0.147 Uiso 0.5 1 calc R U P B -1
H72C H 1.060181 -0.069499 0.855193 0.147 Uiso 0.5 1 calc R U P B -1
C69 C 1.0200(11) -0.0463(12) 0.9447(9) 0.0937(19) Uani 0.5 1 d D U P B -1
C70 C 1.0078(14) -0.0779(12) 1.0049(10) 0.0935(19) Uani 0.5 1 d D U P B -1
H70 H 1.019071 -0.134108 1.012719 0.112 Uiso 0.5 1 calc R U P B -1
C71 C 0.9794(19) -0.0267(14) 1.0529(10) 0.0932(19) Uani 0.5 1 d D U P B -1
H71 H 0.958211 -0.050720 1.089927 0.112 Uiso 0.5 1 calc R U P B -1
C66 C 0.9817(13) 0.0613(12) 1.0469(10) 0.0932(19) Uani 0.5 1 d D U P B -1
H66 H 0.967434 0.097966 1.081550 0.112 Uiso 0.5 1 calc R U P B -1
C67 C 1.0047(14) 0.0931(12) 0.9910(10) 0.0934(19) Uani 0.5 1 d D U P B -1
H67 H 1.013891 0.153304 0.988011 0.112 Uiso 0.5 1 calc R U P B -1
C68 C 1.0139(19) 0.0375(13) 0.9403(11) 0.0932(19) Uani 0.5 1 d D U P B -1
H68 H 1.016448 0.058293 0.898263 0.112 Uiso 0.5 1 calc R U P B -1
C63 C 0.0236(5) -0.1484(4) 0.6718(4) 0.0952(15) Uani 1 1 d . U . . .
H63 H 0.019431 -0.150052 0.717642 0.114 Uiso 1 1 calc R U . . .
C62 C -0.0021(5) -0.0820(5) 0.5723(4) 0.112(2) Uani 1 1 d . U . . .
H62 H -0.027544 -0.038111 0.547158 0.135 Uiso 1 1 calc R U . . .
C73 C -0.0127(6) -0.0851(5) 0.6382(5) 0.1151(19) Uani 1 1 d D U . . .
C60 C 0.0760(5) -0.2047(4) 0.5788(3) 0.0956(16) Uani 1 1 d . U . . .
H60 H 0.106443 -0.248375 0.559968 0.115 Uiso 1 1 calc R U . . .
C61 C 0.0480(5) -0.1458(4) 0.5409(3) 0.1006(18) Uani 1 1 d . U . . .
H61 H 0.059045 -0.144065 0.496557 0.121 Uiso 1 1 calc R U . . .
C64 C 0.0650(6) -0.2087(4) 0.6438(4) 0.1036(17) Uani 1 1 d . U . . .
H64 H 0.086693 -0.253958 0.668363 0.124 Uiso 1 1 calc R U . . .
C65 C -0.0661(10) -0.0194(7) 0.6664(9) 0.130(4) Uani 0.678(15) 1 d D U P C 1
H65A H -0.151865 -0.038257 0.647761 0.195 Uiso 0.678(15) 1 calc R U P C 1
H65B H -0.039638 0.036902 0.652820 0.195 Uiso 0.678(15) 1 calc R U P C 1
H65C H -0.041935 -0.013751 0.717237 0.195 Uiso 0.678(15) 1 calc R U P C 1
C65A C -0.019(2) -0.0586(19) 0.7144(11) 0.134(6) Uani 0.322(15) 1 d D U P C 2
H65D H -0.100555 -0.072485 0.713972 0.202 Uiso 0.322(15) 1 calc R U P C 2
H65E H 0.015004 0.003970 0.729554 0.202 Uiso 0.322(15) 1 calc R U P C 2
H65F H 0.026261 -0.091004 0.746579 0.202 Uiso 0.322(15) 1 calc R U P C 2
C49A C 0.5833(12) 0.6432(11) 0.5337(7) 0.037(4) Uani 0.189(8) 1 d D . P A 2
H49D H 0.612247 0.595464 0.554592 0.055 Uiso 0.189(8) 1 calc R U P A 2
H49E H 0.639935 0.698533 0.555632 0.055 Uiso 0.189(8) 1 calc R U P A 2
H49F H 0.573321 0.634234 0.483766 0.055 Uiso 0.189(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 P5 2.5084(6) . ?
W2 C56 2.058(3) . ?
W2 C58 2.047(3) . ?
W2 C59 2.036(3) . ?
W2 C57 2.006(3) . ?
W2 C55 2.056(3) . ?
W1 P2 2.5023(6) . ?
W1 C53 2.041(3) . ?
W1 C50 2.000(3) . ?
W1 C52 2.048(3) . ?
W1 C51 2.054(3) . ?
W1 C54 2.042(3) . ?
Co1 P6 2.3509(7) . ?
Co1 P4 2.3479(7) . ?
Co1 P7 2.3601(6) . ?
Co1 P3 2.3361(7) . ?
Co1 N2 1.9053(19) . ?
Co1 N1 1.9089(19) . ?
P6 P5 2.2000(8) . ?
P6 P7 2.1277(8) . ?
P4 P5 2.2035(8) . ?
P4 P3 2.1636(8) . ?
P5 P1 2.1869(8) . ?
P7 P2 2.1989(8) . ?
P1 P2 2.1827(8) . ?
P1 C39 1.834(2) . ?
P3 P2 2.1936(8) . ?
N3 C42 1.485(3) . ?
N3 C39 1.344(3) . ?
N3 C40 1.380(3) . ?
N2 C27 1.433(3) . ?
N2 C2 1.354(3) . ?
O4 C53 1.138(3) . ?
O7 C56 1.135(3) . ?
N1 C1 1.357(3) . ?
N1 C15 1.431(3) . ?
N4 C39 1.356(3) . ?
N4 C41 1.378(3) . ?
N4 C47 1.494(3) . ?
O10 C59 1.138(3) . ?
O9 C58 1.137(3) . ?
O6 C55 1.132(3) . ?
O8 C57 1.138(3) . ?
C1 C2 1.431(3) . ?
C1 C14 1.470(3) . ?
O5 C54 1.140(4) . ?
O1 C50 1.145(4) . ?
C27 C32 1.413(3) . ?
C27 C28 1.409(3) . ?
O3 C52 1.140(4) . ?
C2 C3 1.470(3) . ?
O2 C51 1.134(4) . ?
C15 C20 1.409(3) . ?
C15 C16 1.414(3) . ?
C14 C9 1.421(3) . ?
C14 C13 1.418(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.523(3) . ?
C42 C44 1.521(4) . ?
C8 C9 1.462(4) . ?
C8 C3 1.424(3) . ?
C8 C7 1.406(3) . ?
C32 C31 1.398(4) . ?
C32 C36 1.518(4) . ?
C9 C10 1.406(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(3) . ?
C28 C29 1.395(3) . ?
C28 C33 1.524(4) . ?
C3 C4 1.413(3) . ?
C41 C40 1.369(3) . ?
C41 C46 1.491(3) . ?
C40 C45 1.494(3) . ?
C20 C24 1.518(4) . ?
C20 C19 1.402(3) . ?
C16 C17 1.408(4) . ?
C16 C21 1.525(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(4) . ?
C30 C29 1.375(4) . ?
C31 H31 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.533(4) . ?
C24 C26 1.537(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.374(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(5) . ?
C21 H21 1.0000 . ?
C21 C23 1.533(4) . ?
C21 C22 1.534(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C29 H29 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.540(4) . ?
C33 C35 1.538(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C38 1.530(4) . ?
C36 C37 1.544(4) . ?
C11 H11 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C47 H47 1.0000 . ?
C47 H47A 1.0000 . ?
C47 C48 1.492(5) . ?
C47 C49 1.535(4) . ?
C47 C49A 1.320(13) . ?
C18 H18 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C69 1.490(15) . ?
C69 C70 1.398(10) . ?
C69 C68 1.356(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.377(10) . ?
C71 H71 0.9500 . ?
C71 C66 1.407(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.361(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.341(10) . ?
C68 H68 0.9500 . ?
C63 H63 0.9500 . ?
C63 C73 1.341(9) . ?
C63 C64 1.326(8) . ?
C62 H62 0.9500 . ?
C62 C73 1.385(10) . ?
C62 C61 1.473(9) . ?
C73 C65 1.491(10) . ?
C73 C65A 1.594(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.300(8) . ?
C60 C64 1.371(8) . ?
C61 H61 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 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
C56 W2 P5 86.22(8) . . ?
C58 W2 P5 92.32(8) . . ?
C58 W2 C56 86.56(11) . . ?
C58 W2 C55 176.52(11) . . ?
C59 W2 P5 91.19(8) . . ?
C59 W2 C56 176.37(10) . . ?
C59 W2 C58 91.02(11) . . ?
C59 W2 C55 91.38(11) . . ?
C57 W2 P5 176.86(8) . . ?
C57 W2 C56 91.23(11) . . ?
C57 W2 C58 89.36(12) . . ?
C57 W2 C59 91.44(11) . . ?
C57 W2 C55 88.07(12) . . ?
C55 W2 P5 90.15(8) . . ?
C55 W2 C56 91.16(10) . . ?
C53 W1 P2 90.71(7) . . ?
C53 W1 C52 89.05(11) . . ?
C53 W1 C51 177.31(11) . . ?
C53 W1 C54 86.51(11) . . ?
C50 W1 P2 173.51(9) . . ?
C50 W1 C53 89.14(11) . . ?
C50 W1 C52 87.15(12) . . ?
C50 W1 C51 90.64(12) . . ?
C50 W1 C54 91.43(12) . . ?
C52 W1 P2 86.36(8) . . ?
C52 W1 C51 93.62(12) . . ?
C51 W1 P2 89.82(8) . . ?
C54 W1 P2 95.04(8) . . ?
C54 W1 C52 175.35(11) . . ?
C54 W1 C51 90.82(12) . . ?
P6 Co1 P7 53.70(2) . . ?
P4 Co1 P6 76.40(2) . . ?
P4 Co1 P7 101.41(2) . . ?
P3 Co1 P6 100.93(2) . . ?
P3 Co1 P4 55.02(2) . . ?
P3 Co1 P7 77.78(2) . . ?
N2 Co1 P6 94.96(6) . . ?
N2 Co1 P4 149.31(6) . . ?
N2 Co1 P7 96.47(6) . . ?
N2 Co1 P3 154.71(6) . . ?
N2 Co1 N1 79.87(8) . . ?
N1 Co1 P6 153.00(6) . . ?
N1 Co1 P4 94.51(6) . . ?
N1 Co1 P7 152.82(6) . . ?
N1 Co1 P3 94.01(6) . . ?
P5 P6 Co1 99.02(3) . . ?
P7 P6 Co1 63.37(2) . . ?
P7 P6 P5 105.28(3) . . ?
P5 P4 Co1 99.01(3) . . ?
P3 P4 Co1 62.21(2) . . ?
P3 P4 P5 104.06(3) . . ?
P6 P5 W2 116.87(3) . . ?
P6 P5 P4 82.58(3) . . ?
P4 P5 W2 116.40(3) . . ?
P1 P5 W2 122.53(3) . . ?
P1 P5 P6 114.12(3) . . ?
P1 P5 P4 94.46(3) . . ?
P6 P7 Co1 62.93(2) . . ?
P6 P7 P2 104.45(3) . . ?
P2 P7 Co1 97.39(3) . . ?
P2 P1 P5 96.38(3) . . ?
C39 P1 P5 112.62(8) . . ?
C39 P1 P2 108.83(8) . . ?
P4 P3 Co1 62.77(2) . . ?
P4 P3 P2 104.72(3) . . ?
P2 P3 Co1 98.25(3) . . ?
P7 P2 W1 114.50(3) . . ?
P1 P2 W1 123.86(3) . . ?
P1 P2 P7 114.52(3) . . ?
P1 P2 P3 93.99(3) . . ?
P3 P2 W1 116.37(3) . . ?
P3 P2 P7 84.33(3) . . ?
C39 N3 C42 123.49(19) . . ?
C39 N3 C40 109.73(19) . . ?
C40 N3 C42 126.71(19) . . ?
C27 N2 Co1 121.20(14) . . ?
C2 N2 Co1 118.22(15) . . ?
C2 N2 C27 120.58(19) . . ?
C1 N1 Co1 117.76(15) . . ?
C1 N1 C15 119.91(18) . . ?
C15 N1 Co1 121.96(14) . . ?
C39 N4 C41 109.2(2) . . ?
C39 N4 C47 124.1(2) . . ?
C41 N4 C47 126.7(2) . . ?
N1 C1 C2 112.21(19) . . ?
N1 C1 C14 127.1(2) . . ?
C2 C1 C14 120.5(2) . . ?
C32 C27 N2 118.2(2) . . ?
C28 C27 N2 119.6(2) . . ?
C28 C27 C32 122.2(2) . . ?
N2 C2 C1 111.9(2) . . ?
N2 C2 C3 127.6(2) . . ?
C1 C2 C3 120.4(2) . . ?
C20 C15 N1 118.9(2) . . ?
C20 C15 C16 122.2(2) . . ?
C16 C15 N1 118.9(2) . . ?
C9 C14 C1 117.7(2) . . ?
C13 C14 C1 125.0(2) . . ?
C13 C14 C9 117.3(2) . . ?
N3 C42 H42 106.8 . . ?
N3 C42 C43 111.8(2) . . ?
N3 C42 C44 109.9(2) . . ?
C43 C42 H42 106.8 . . ?
C44 C42 H42 106.8 . . ?
C44 C42 C43 114.4(2) . . ?
C3 C8 C9 120.9(2) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 C3 118.9(2) . . ?
C27 C32 C36 122.5(2) . . ?
C31 C32 C27 117.3(2) . . ?
C31 C32 C36 120.1(2) . . ?
C14 C9 C8 120.8(2) . . ?
C10 C9 C14 118.6(2) . . ?
C10 C9 C8 120.6(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 H13 119.0 . . ?
C27 C28 C33 123.4(2) . . ?
C29 C28 C27 117.1(2) . . ?
C29 C28 C33 119.4(2) . . ?
C8 C3 C2 117.8(2) . . ?
C4 C3 C2 125.1(2) . . ?
C4 C3 C8 117.1(2) . . ?
N3 C39 P1 131.87(17) . . ?
N3 C39 N4 107.17(19) . . ?
N4 C39 P1 120.63(17) . . ?
N4 C41 C46 124.7(2) . . ?
C40 C41 N4 107.2(2) . . ?
C40 C41 C46 128.1(2) . . ?
O7 C56 W2 177.6(2) . . ?
N3 C40 C45 125.4(2) . . ?
C41 C40 N3 106.7(2) . . ?
C41 C40 C45 127.9(2) . . ?
C15 C20 C24 123.4(2) . . ?
C19 C20 C15 117.5(2) . . ?
C19 C20 C24 119.0(2) . . ?
C15 C16 C21 122.2(2) . . ?
C17 C16 C15 116.8(3) . . ?
C17 C16 C21 120.8(2) . . ?
O9 C58 W2 177.8(2) . . ?
O10 C59 W2 178.8(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(2) . . ?
O4 C53 W1 177.3(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C20 C24 H24 107.8 . . ?
C20 C24 C25 112.1(2) . . ?
C20 C24 C26 112.9(2) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 108.2(2) . . ?
C26 C24 H24 107.8 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
O1 C50 W1 177.2(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.3(2) . . ?
C6 C7 H7 118.9 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C21 H21 107.4 . . ?
C16 C21 C23 112.6(3) . . ?
C16 C21 C22 112.3(2) . . ?
C23 C21 H21 107.4 . . ?
C23 C21 C22 109.4(2) . . ?
C22 C21 H21 107.4 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
O3 C52 W1 176.5(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C33 H33 108.1 . . ?
C28 C33 C34 111.6(2) . . ?
C28 C33 C35 112.0(2) . . ?
C34 C33 H33 108.1 . . ?
C35 C33 H33 108.1 . . ?
C35 C33 C34 108.9(2) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.5 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H10 118.9 . . ?
O2 C51 W1 178.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C36 H36 107.5 . . ?
C32 C36 C38 112.8(2) . . ?
C32 C36 C37 112.1(2) . . ?
C38 C36 H36 107.5 . . ?
C38 C36 C37 109.1(2) . . ?
C37 C36 H36 107.5 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 H11 120.4 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C57 W2 179.2(3) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C55 W2 177.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C47 H47 104.7 . . ?
N4 C47 H47A 95.0 . . ?
N4 C47 C49 112.1(2) . . ?
C48 C47 N4 110.7(2) . . ?
C48 C47 H47 104.7 . . ?
C48 C47 H47A 95.0 . . ?
C48 C47 C49 118.5(3) . . ?
C49 C47 H47 104.7 . . ?
C49A C47 N4 128.7(7) . . ?
C49A C47 H47A 95.0 . . ?
C49A C47 C48 118.2(7) . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C54 W1 176.6(3) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
C70 C69 C72 120.2(11) . . ?
C68 C69 C72 122.8(10) . . ?
C68 C69 C70 117.0(10) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(10) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C66 119.9(10) . . ?
C66 C71 H71 120.0 . . ?
C71 C66 H66 120.4 . . ?
C67 C66 C71 119.2(10) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.5(10) . . ?
C68 C67 H67 120.7 . . ?
C69 C68 H68 117.6 . . ?
C67 C68 C69 124.8(11) . . ?
C67 C68 H68 117.6 . . ?
C73 C63 H63 118.6 . . ?
C64 C63 H63 118.6 . . ?
C64 C63 C73 122.8(7) . . ?
C73 C62 H62 119.6 . . ?
C73 C62 C61 120.8(7) . . ?
C61 C62 H62 119.6 . . ?
C63 C73 C62 117.7(7) . . ?
C63 C73 C65 124.3(10) . . ?
C63 C73 C65A 77.0(13) . . ?
C62 C73 C65 118.0(10) . . ?
C62 C73 C65A 163.1(13) . . ?
C61 C60 H60 117.5 . . ?
C61 C60 C64 125.0(7) . . ?
C64 C60 H60 117.5 . . ?
C62 C61 H61 122.8 . . ?
C60 C61 C62 114.5(7) . . ?
C60 C61 H61 122.8 . . ?
C63 C64 C60 119.1(7) . . ?
C63 C64 H64 120.5 . . ?
C60 C64 H64 120.5 . . ?
C73 C65 H65A 109.5 . . ?
C73 C65 H65B 109.5 . . ?
C73 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C73 C65A H65D 109.5 . . ?
C73 C65A H65E 109.5 . . ?
C73 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C27 C32 88.3(2) . . . . ?
Co1 N2 C27 C28 -91.7(2) . . . . ?
Co1 N2 C2 C1 -1.9(3) . . . . ?
Co1 N2 C2 C3 175.18(18) . . . . ?
Co1 N1 C1 C2 1.8(3) . . . . ?
Co1 N1 C1 C14 -174.01(18) . . . . ?
Co1 N1 C15 C20 91.9(2) . . . . ?
Co1 N1 C15 C16 -88.6(2) . . . . ?
P5 P1 C39 N3 -56.9(3) . . . . ?
P5 P1 C39 N4 130.59(19) . . . . ?
P2 P1 C39 N3 48.8(3) . . . . ?
P2 P1 C39 N4 -123.79(19) . . . . ?
N2 C27 C32 C31 177.5(2) . . . . ?
N2 C27 C32 C36 1.2(3) . . . . ?
N2 C27 C28 C29 -177.4(2) . . . . ?
N2 C27 C28 C33 0.4(3) . . . . ?
N2 C2 C3 C8 -166.5(2) . . . . ?
N2 C2 C3 C4 12.9(4) . . . . ?
N1 C1 C2 N2 0.1(3) . . . . ?
N1 C1 C2 C3 -177.3(2) . . . . ?
N1 C1 C14 C9 164.7(2) . . . . ?
N1 C1 C14 C13 -12.2(4) . . . . ?
N1 C15 C20 C24 -1.5(3) . . . . ?
N1 C15 C20 C19 176.1(2) . . . . ?
N1 C15 C16 C17 -176.6(2) . . . . ?
N1 C15 C16 C21 -1.6(3) . . . . ?
N4 C41 C40 N3 -0.9(3) . . . . ?
N4 C41 C40 C45 179.0(3) . . . . ?
C1 N1 C15 C20 -81.0(3) . . . . ?
C1 N1 C15 C16 98.5(3) . . . . ?
C1 C2 C3 C8 10.4(3) . . . . ?
C1 C2 C3 C4 -170.2(2) . . . . ?
C1 C14 C9 C8 13.6(3) . . . . ?
C1 C14 C9 C10 -167.9(2) . . . . ?
C1 C14 C13 C12 169.4(2) . . . . ?
C27 N2 C2 C1 178.4(2) . . . . ?
C27 N2 C2 C3 -4.4(4) . . . . ?
C27 C32 C31 C30 0.7(4) . . . . ?
C27 C32 C36 C38 -144.2(2) . . . . ?
C27 C32 C36 C37 92.1(3) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C27 C28 C33 C34 138.3(2) . . . . ?
C27 C28 C33 C35 -99.4(3) . . . . ?
C2 N2 C27 C32 -92.1(3) . . . . ?
C2 N2 C27 C28 87.9(3) . . . . ?
C2 C1 C14 C9 -10.8(3) . . . . ?
C2 C1 C14 C13 172.3(2) . . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
C15 N1 C1 C2 175.0(2) . . . . ?
C15 N1 C1 C14 -0.8(3) . . . . ?
C15 C20 C24 C25 -137.4(2) . . . . ?
C15 C20 C24 C26 100.2(3) . . . . ?
C15 C20 C19 C18 0.6(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C21 C23 151.0(2) . . . . ?
C15 C16 C21 C22 -85.0(3) . . . . ?
C14 C1 C2 N2 176.2(2) . . . . ?
C14 C1 C2 C3 -1.1(3) . . . . ?
C14 C9 C10 C11 -4.5(4) . . . . ?
C14 C13 C12 C11 0.7(4) . . . . ?
C42 N3 C39 P1 10.2(4) . . . . ?
C42 N3 C39 N4 -176.5(2) . . . . ?
C42 N3 C40 C41 177.2(2) . . . . ?
C42 N3 C40 C45 -2.8(4) . . . . ?
C8 C9 C10 C11 174.0(2) . . . . ?
C8 C3 C4 C5 2.7(4) . . . . ?
C8 C7 C6 C5 0.8(5) . . . . ?
C32 C27 C28 C29 2.6(3) . . . . ?
C32 C27 C28 C33 -179.6(2) . . . . ?
C9 C14 C13 C12 -7.5(4) . . . . ?
C9 C8 C3 C2 -7.8(3) . . . . ?
C9 C8 C3 C4 172.8(2) . . . . ?
C9 C8 C7 C6 -174.5(3) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C13 C14 C9 C8 -169.3(2) . . . . ?
C13 C14 C9 C10 9.2(3) . . . . ?
C13 C12 C11 C10 4.3(4) . . . . ?
C28 C27 C32 C31 -2.6(3) . . . . ?
C28 C27 C32 C36 -178.9(2) . . . . ?
C3 C8 C9 C14 -4.4(4) . . . . ?
C3 C8 C9 C10 177.2(2) . . . . ?
C3 C8 C7 C6 2.1(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C39 N3 C42 C43 -125.2(2) . . . . ?
C39 N3 C42 C44 106.7(3) . . . . ?
C39 N3 C40 C41 0.2(3) . . . . ?
C39 N3 C40 C45 -179.8(3) . . . . ?
C39 N4 C41 C40 1.4(3) . . . . ?
C39 N4 C41 C46 -176.9(3) . . . . ?
C39 N4 C47 C48 94.8(3) . . . . ?
C39 N4 C47 C49 -130.5(3) . . . . ?
C39 N4 C47 C49A -67.3(10) . . . . ?
C41 N4 C39 P1 172.97(18) . . . . ?
C41 N4 C39 N3 -1.2(3) . . . . ?
C41 N4 C47 C48 -86.3(3) . . . . ?
C41 N4 C47 C49 48.5(4) . . . . ?
C41 N4 C47 C49A 111.6(10) . . . . ?
C40 N3 C42 C43 58.2(3) . . . . ?
C40 N3 C42 C44 -69.9(3) . . . . ?
C40 N3 C39 P1 -172.7(2) . . . . ?
C40 N3 C39 N4 0.6(3) . . . . ?
C20 C15 C16 C17 2.9(3) . . . . ?
C20 C15 C16 C21 177.9(2) . . . . ?
C20 C19 C18 C17 2.6(4) . . . . ?
C16 C15 C20 C24 179.0(2) . . . . ?
C16 C15 C20 C19 -3.4(3) . . . . ?
C16 C17 C18 C19 -3.1(4) . . . . ?
C31 C32 C36 C38 39.6(3) . . . . ?
C31 C32 C36 C37 -84.1(3) . . . . ?
C31 C30 C29 C28 -1.2(4) . . . . ?
C24 C20 C19 C18 178.4(2) . . . . ?
C7 C8 C9 C14 172.1(2) . . . . ?
C7 C8 C9 C10 -6.4(4) . . . . ?
C7 C8 C3 C2 175.7(2) . . . . ?
C7 C8 C3 C4 -3.7(4) . . . . ?
C17 C16 C21 C23 -34.2(3) . . . . ?
C17 C16 C21 C22 89.7(3) . . . . ?
C21 C16 C17 C18 -174.7(2) . . . . ?
C4 C5 C6 C7 -1.9(5) . . . . ?
C29 C28 C33 C34 -44.0(3) . . . . ?
C29 C28 C33 C35 78.4(3) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C33 C28 C29 C30 -178.6(2) . . . . ?
C19 C20 C24 C25 45.1(3) . . . . ?
C19 C20 C24 C26 -77.4(3) . . . . ?
C36 C32 C31 C30 177.0(2) . . . . ?
C46 C41 C40 N3 177.2(3) . . . . ?
C46 C41 C40 C45 -2.8(5) . . . . ?
C47 N4 C39 P1 -7.9(4) . . . . ?
C47 N4 C39 N3 177.9(2) . . . . ?
C47 N4 C41 C40 -177.7(3) . . . . ?
C47 N4 C41 C46 4.0(5) . . . . ?
C72 C69 C70 C71 -172.4(13) . . . . ?
C72 C69 C68 C67 -177.0(15) . . . . ?
C69 C70 C71 C66 -10(2) . . . . ?
C70 C69 C68 C67 4(2) . . . . ?
C70 C71 C66 C67 4(2) . . . . ?
C71 C66 C67 C68 5.9(17) . . . . ?
C66 C67 C68 C69 -11(3) . . . . ?
C68 C69 C70 C71 6.2(14) . . . . ?
C73 C63 C64 C60 2.7(10) . . . . ?
C73 C62 C61 C60 2.3(8) . . . . ?
C61 C62 C73 C63 -0.4(9) . . . . ?
C61 C62 C73 C65 -179.0(7) . . . . ?
C61 C62 C73 C65A 148(4) . . . . ?
C61 C60 C64 C63 -0.5(10) . . . . ?
C64 C63 C73 C62 -2.2(10) . . . . ?
C64 C63 C73 C65 176.3(8) . . . . ?
C64 C63 C73 C65A -173.3(11) . . . . ?
C64 C60 C61 C62 -1.9(9) . . . . ?

_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 1.781
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_exptl_crystal_recrystallization_method 
'slow-diffusion of n hexane into a saturated toluene solution'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sh368_ap
_database_code_depnum_ccdc_archive 'CCDC 2392033'
loop_
_audit_author_name
_audit_author_address
'Sebastian Hauer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(Ar*BIAN)Co(η2:η2 P7LC)]'
_chemical_formula_moiety         'C93 H88 Co N4 P7, 1.75[C4H8O2]'
_chemical_formula_sum            'C100 H102 Co N4 O3.50 P7'
_chemical_formula_weight         1691.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C186  H176  Co2  N8  P14  '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   14.31880(10)
_cell_length_b                   15.61740(10)
_cell_length_c                   21.9186(2)
_cell_angle_alpha                90.5700(10)
_cell_angle_beta                 108.1410(10)
_cell_angle_gamma                108.5180(10)
_cell_volume                     4384.35(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38787
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.4230
_cell_measurement_theta_min      2.9950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.165
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 10 3 0.0722
-6 0 12 0.0290
-6 -1 12 0.0316
5 -10 -2 0.0764
7 0 -12 0.0148
-9 0 3 0.0285
-7 0 -4 0.0219
3 0 11 0.0300
-1 8 6 0.0659
-1 0 -13 0.0166
-3 -8 1 0.0718
-2 1 14 0.0281

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.046
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
-5.2325 9.6035 3.3418 0.7997 -0.2795 0.5313
-6.4827 -0.3473 12.4408 0.7049 -0.2512 -0.6634
-6.1766 -1.0743 12.4592 0.6595 -0.2295 -0.7158
4.6004 -9.9107 -1.8541 -0.7327 0.2607 -0.6286
6.5895 -0.0555 -12.4590 -0.7307 0.2549 0.6333
-8.6566 -0.3864 3.4605 0.2599 -0.8668 -0.4256
-7.1369 -0.0902 -3.9813 -0.1288 -0.9870 -0.0958
3.3372 -0.4844 10.7867 0.4947 0.8128 -0.3076
-0.6183 8.3759 5.9422 0.8089 0.3344 0.4836
-1.4227 0.0740 -12.5011 -0.6308 -0.6693 0.3926
-2.6005 -8.2032 0.6757 -0.4156 -0.4345 -0.7990
-2.1830 0.8499 14.0699 0.8094 0.3348 -0.4825

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86378
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.790
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  58.00   0.50   11.00    --   64.47 -95.00   0.00   52
  2  ω     27.00  52.00   0.50   11.00    --   64.47 -95.00-150.00   50
  3  ω     27.00  56.00   0.50   11.00    --   64.47 -95.00 -60.00   58
  4  ω     27.00  60.00   0.50   11.00    --   64.47 -95.00 120.00   66
  5  ω     34.00 110.00   0.50   11.00    --   64.47  15.00 150.00  152
  6  ω     34.00  61.00   0.50   11.00    --   64.47 -95.00  60.00   54
  7  ω     66.00 102.00   0.50   11.00    --   64.47   0.00 -90.00   72
  8  ω     49.00  85.00   0.50   11.00    --   64.47  15.00-150.00   72
  9  ω     43.00  93.00   0.50   11.00    --   64.47  15.00  60.00  100
 10  ω     27.00  60.00   0.50   11.00    --   64.47 -95.00-120.00   66
 11  ω     40.00 102.00   0.50   11.00    --   64.47   0.00 150.00  124
 12  ω    -98.00 -70.00   0.50   11.00    --  -71.28 125.00-150.00   56
 13  ω   -100.00 -58.00   0.50   11.00    --  -71.28 125.00 -90.00   84
 14  ω    -55.00 -29.00   0.50   11.00    --  -71.28 125.00 -90.00   52
 15  ω    -61.00 -36.00   0.50   11.00    --  -71.28 125.00   0.00   50
 16  ω    -97.00 -69.00   0.50   11.00    --  -71.28 125.00   0.00   56
 17  ω    -59.00 -30.00   0.50   11.00    --  -71.28 125.00-150.00   58
 18  ω   -100.00 -28.00   0.50   11.00    --  -71.28 125.00 120.00  144
 19  ω     42.00  71.00   0.50   11.00    --   75.88   0.00   0.00   58
 20  ω   -101.00 -75.00   0.50   11.00    --  -76.25 117.00-159.06   52
 21  ω    -74.00 -49.00   0.50   11.00    --  -76.25  78.00 173.14   50
 22  ω   -110.00 -81.00   0.50   11.00    --  -76.25 -86.00 158.39   58
 23  ω   -112.00 -86.00   0.50   11.00    --  -76.25 -34.00   7.59   52
 24  ω   -115.00 -89.00   0.50   11.00    --  -76.25 -65.00 -43.48   52
 25  ω   -101.00 -66.00   0.50   11.00    --  -76.25 118.00  75.75   70
 26  ω   -116.00 -90.00   0.50   11.00    --  -76.25 -48.00  21.46   52
 27  ω    -97.00 -71.00   0.50   11.00    --  -76.25 112.00  42.52   52
 28  ω     39.00  65.00   0.50   11.00    --   76.60 -95.00 120.00   52
 29  ω     46.00  89.00   0.50   11.00    --   79.75-113.00 -50.10   86
 30  ω     43.00  82.00   0.50   11.00    --   79.75-106.00  70.29   78
 31  ω     66.00 126.00   0.50   11.00    --   79.75  23.00  14.68  120
 32  ω     56.00 108.00   0.50   11.00    --   79.75-124.00 177.93  104
 33  ω     80.00 112.00   0.50   11.00    --   79.75  21.00 169.67   64
 34  ω     56.00 112.00   0.50   11.00    --   79.75-131.00-106.62  112
 35  ω     41.00  67.00   0.50   11.00    --   79.75 -65.00 -90.21   52
 36  ω     62.00 103.00   0.50   11.00    --   79.75  21.00 -94.54   82
 37  ω     37.00  66.00   0.50   11.00    --   79.75 -56.00 -23.33   58
 38  ω     61.00 111.00   0.50   11.00    --   79.75-130.00 -59.96  100
 39  ω     57.00 109.00   0.50   11.00    --   79.75-126.00  20.22  104
 40  ω     60.00 100.00   0.50   11.00    --   79.75  14.00 109.24   80
 41  ω     69.00  95.00   0.50   11.00    --   79.75  22.00-147.88   52
 42  ω     76.00 123.00   0.50   11.00    --   79.75  23.00 -17.41   94
 43  ω     36.00 106.00   0.50   11.00    --   79.75-120.00 131.21  140
 44  ω     45.00 116.00   0.50   11.00    --   79.75  -1.00  30.82  142
 45  ω     85.00 110.00   0.50   11.00    --   79.75  73.00-132.16   50
 46  ω     41.00 110.00   0.50   11.00    --   79.75-128.00 118.49  138
 47  ω     74.00 110.00   0.50   11.00    --   79.75-147.00 -73.03   72
 48  ω     41.00  78.00   0.50   11.00    --   79.75  -4.00 104.13   74
 49  ω     43.00  71.00   0.50   11.00    --   79.75-116.00-143.42   56
 50  ω     69.00 126.00   0.50   11.00    --   79.75  23.00 -61.73  114
 51  ω     67.00 117.00   0.50   11.00    --   79.75  -1.00 132.08  100
 52  ω     69.00 113.00   0.50   11.00    --   79.75-134.00  -1.01   88
 53  ω     36.00 103.00   0.50   11.00    --   79.75-116.00  50.61  134
 54  ω     79.00 106.00   0.50   11.00    --   79.75-120.00-152.65   54
 55  ω     39.00  64.00   0.50   11.00    --   79.75-120.00-152.65   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0117927000
_diffrn_orient_matrix_UB_12      0.0587021000
_diffrn_orient_matrix_UB_13      0.0521515000
_diffrn_orient_matrix_UB_21      0.1154495000
_diffrn_orient_matrix_UB_22      0.0197033000
_diffrn_orient_matrix_UB_23      0.0405161000
_diffrn_orient_matrix_UB_31      0.0315962000
_diffrn_orient_matrix_UB_32      0.0845475000
_diffrn_orient_matrix_UB_33      -0.0344971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15444
_reflns_number_total             17859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         17859
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+1.5561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C36 \\sim C41 \\sim C40 \\sim C40A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C21 \\sim C21A \\sim C20 \\sim C19: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C25 \\sim C24A \\sim C25A \\sim C26 \\sim C26A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
3. Others
 Sof(H27A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=1-FVAR(1)
 Sof(H27)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(H24A)=FVAR(1)
 Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(2)
 Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
 Sof(H38A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=1-FVAR(3)
 Sof(H38)=Sof(C41)=Sof(H41)=Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C57(H57), C22(H22), C35(H35), C55(H55), C70(H70), C87(H87), C84(H84),
 C20(H20), C20(H20A)
4.b Aromatic/amide H refined with riding coordinates:
 C69(H69), C50(H50), C52(H52), C4(H4), C17(H17), C68(H68), C8(H8), C63(H63),
 C10(H10), C9(H9), C15(H15), C59(H59), C5(H5), C30(H30), C72(H72), C6(H6),
 C65(H65), C67(H67), C28(H28), C73(H73), C43(H43), C31(H31), C46(H46), C47(H47),
  C32(H32), C27(H27), C27(H27A), C78(H78), C76(H76), C34(H34), C62(H62),
 C45(H45), C74(H74), C82(H82), C88(H88), C33(H33), C66(H66), C26(H26), C75(H75),
  C44(H44), C61(H61), C60(H60), C79(H79), C81(H81), C80(H80), C38(H38),
 C38(H38A), C41(H41), C25(H25), C40(H40), C39(H39), C24A(H24A), C24A(H24B),
 C25A(H25A), C26A(H26A), C41A(H41A), C40A(H40A), C39A(H39A)
4.c Idealised Me refined as rotating group:
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C56(H56A,H56B,H56C), C93(H93A,H93B,
 H93C), C94(H94A,H94B,H94C), C85(H85A,H85B,H85C), C54(H54A,H54B,H54C), C86(H86A,
 H86B,H86C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61206(2) 0.26620(2) 0.33419(2) 0.02257(7) Uani 1 1 d . . . . .
P7 P 0.48880(4) 0.25610(3) 0.38305(2) 0.02915(11) Uani 1 1 d . . . . .
P6 P 0.55757(4) 0.15147(3) 0.39677(2) 0.02981(11) Uani 1 1 d . . . . .
P3 P 0.68486(4) 0.39629(3) 0.40943(2) 0.03218(11) Uani 1 1 d . . . . .
P1 P 0.68024(4) 0.31383(3) 0.54092(2) 0.03058(11) Uani 1 1 d . . . . .
P5 P 0.69206(4) 0.20098(4) 0.48834(2) 0.03167(11) Uani 1 1 d . . . . .
P4 P 0.75746(4) 0.29263(4) 0.42534(2) 0.03177(11) Uani 1 1 d . . . . .
P2 P 0.57628(4) 0.36376(3) 0.46626(2) 0.03239(11) Uani 1 1 d . . . . .
N2 N 0.50380(11) 0.24486(10) 0.25003(7) 0.0237(3) Uani 1 1 d . . . . .
N1 N 0.70194(11) 0.27234(10) 0.28103(7) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.52002(12) 0.20441(11) 0.59156(8) 0.0295(3) Uani 1 1 d . . . . .
N3 N 0.66505(13) 0.28601(12) 0.66492(8) 0.0334(4) Uani 1 1 d . . . . .
C48 C 0.81279(13) 0.29154(12) 0.30202(8) 0.0240(3) Uani 1 1 d . . . . .
C1 C 0.64903(13) 0.25694(12) 0.21783(8) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.54025(14) 0.24137(12) 0.20079(8) 0.0241(3) Uani 1 1 d . . . . .
C53 C 0.85368(14) 0.22013(12) 0.31468(9) 0.0269(4) Uani 1 1 d . . . . .
C18 C 0.37800(14) 0.32469(13) 0.21385(9) 0.0272(4) Uani 1 1 d . . . . .
C13 C 0.39762(14) 0.24372(13) 0.22958(8) 0.0257(4) Uani 1 1 d . . . . .
C49 C 0.88078(13) 0.38234(12) 0.31409(9) 0.0247(4) Uani 1 1 d . . . . .
C64 C 0.90121(14) 0.54791(12) 0.34450(9) 0.0283(4) Uani 1 1 d . . . . .
C57 C 0.83786(14) 0.46018(12) 0.29796(9) 0.0264(4) Uani 1 1 d . . . . .
H57 H 0.766624 0.439545 0.301989 0.032 Uiso 1 1 calc R U . . .
C14 C 0.31456(14) 0.16209(13) 0.22005(9) 0.0292(4) Uani 1 1 d . . . . .
C69 C 0.93443(15) 0.54501(14) 0.41100(10) 0.0334(4) Uani 1 1 d . . . . .
H69 H 0.921197 0.487831 0.427321 0.040 Uiso 1 1 calc R U . . .
C22 C 0.46590(15) 0.41655(13) 0.22663(9) 0.0295(4) Uani 1 1 d . . . . .
H22 H 0.530992 0.403038 0.230100 0.035 Uiso 1 1 calc R U . . .
C50 C 0.98815(14) 0.39925(13) 0.33847(9) 0.0279(4) Uani 1 1 d . . . . .
H50 H 1.034101 0.460466 0.346795 0.034 Uiso 1 1 calc R U . . .
C52 C 0.96165(15) 0.24096(13) 0.33911(9) 0.0297(4) Uani 1 1 d . . . . .
H52 H 0.989092 0.192736 0.347900 0.036 Uiso 1 1 calc R U . . .
C4 C 0.39439(15) 0.20632(13) 0.08537(9) 0.0312(4) Uani 1 1 d . . . . .
H4 H 0.335661 0.198462 0.098974 0.037 Uiso 1 1 calc R U . . .
C11 C 0.67475(14) 0.25466(12) 0.15817(9) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.57785(14) 0.23551(12) 0.10700(9) 0.0268(4) Uani 1 1 d . . . . .
C51 C 1.03051(14) 0.32995(13) 0.35104(9) 0.0286(4) Uani 1 1 d . . . . .
C58 C 0.82355(15) 0.47620(13) 0.22756(9) 0.0293(4) Uani 1 1 d . . . . .
C7 C 0.56767(16) 0.22783(13) 0.04159(9) 0.0316(4) Uani 1 1 d . . . . .
C3 C 0.49348(14) 0.22642(12) 0.13013(9) 0.0262(4) Uani 1 1 d . . . . .
C35 C 0.33197(15) 0.07348(13) 0.23960(10) 0.0322(4) Uani 1 1 d . . . . .
H35 H 0.409155 0.088130 0.259136 0.039 Uiso 1 1 calc R U . A 1
C92 C 0.60001(16) 0.23639(14) 0.69681(10) 0.0341(4) Uani 1 1 d . . . . .
C17 C 0.27531(15) 0.32154(15) 0.18641(9) 0.0334(4) Uani 1 1 d . . . . .
H17 H 0.261928 0.376370 0.176068 0.040 Uiso 1 1 calc R U . . .
C42 C 0.28486(16) 0.03274(13) 0.29074(10) 0.0339(4) Uani 1 1 d . . . . .
C29 C 0.48628(16) 0.47011(13) 0.29089(10) 0.0320(4) Uani 1 1 d . . . . .
C55 C 1.14861(15) 0.35402(14) 0.37931(10) 0.0340(4) Uani 1 1 d . . . . .
H55 H 1.179805 0.406469 0.357769 0.041 Uiso 1 1 calc R U . . .
C68 C 0.98671(17) 0.62449(15) 0.45397(11) 0.0402(5) Uani 1 1 d . . . . .
H68 H 1.008823 0.620990 0.499196 0.048 Uiso 1 1 calc R U . . .
C83 C 0.61539(15) 0.26575(13) 0.60018(9) 0.0304(4) Uani 1 1 d . . . . .
C70 C 0.78067(15) 0.12144(12) 0.30024(10) 0.0309(4) Uani 1 1 d . . . . .
H70 H 0.714124 0.121767 0.305901 0.037 Uiso 1 1 calc R U . . .
C91 C 0.50929(16) 0.18582(14) 0.65099(10) 0.0340(4) Uani 1 1 d . . . . .
C8 C 0.66094(17) 0.24123(15) 0.02712(10) 0.0386(5) Uani 1 1 d . . . . .
H8 H 0.658533 0.236508 -0.016624 0.046 Uiso 1 1 calc R U . . .
C23 C 0.44665(16) 0.47159(14) 0.16940(10) 0.0341(4) Uani 1 1 d . . . . .
C63 C 0.90446(16) 0.48800(15) 0.20279(10) 0.0375(5) Uani 1 1 d . . . . .
H63 H 0.968934 0.483963 0.229683 0.045 Uiso 1 1 calc R U . . .
C77 C 0.75291(17) 0.08378(13) 0.23031(11) 0.0386(5) Uani 1 1 d . . . . .
C10 C 0.76341(15) 0.26782(14) 0.14256(10) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.829413 0.281235 0.175385 0.040 Uiso 1 1 calc R U . . .
C71 C 0.82125(14) 0.06010(13) 0.34769(10) 0.0316(4) Uani 1 1 d . . . . .
C9 C 0.75431(17) 0.26094(16) 0.07611(10) 0.0388(5) Uani 1 1 d . . . . .
H9 H 0.815781 0.270442 0.065208 0.047 Uiso 1 1 calc R U . . .
C15 C 0.21258(15) 0.16220(15) 0.19061(10) 0.0362(4) Uani 1 1 d . . . . .
H15 H 0.156053 0.106476 0.182050 0.043 Uiso 1 1 calc R U . . .
C59 C 0.73006(16) 0.48122(15) 0.18688(11) 0.0392(5) Uani 1 1 d . . . . .
H59 H 0.673620 0.473312 0.202777 0.047 Uiso 1 1 calc R U . . .
C87 C 0.44489(15) 0.15912(13) 0.52670(9) 0.0320(4) Uani 1 1 d . . . . .
H87 H 0.481203 0.180725 0.494605 0.038 Uiso 1 1 calc R U . . .
C5 C 0.38284(16) 0.19778(14) 0.01881(9) 0.0362(4) Uani 1 1 d . . . . .
H5 H 0.315047 0.184354 -0.012026 0.043 Uiso 1 1 calc R U . . .
C30 C 0.41597(17) 0.45129(14) 0.32437(10) 0.0350(4) Uani 1 1 d . . . . .
H30 H 0.351856 0.402210 0.307653 0.042 Uiso 1 1 calc R U . . .
C72 C 0.83102(17) 0.07526(15) 0.41211(11) 0.0389(5) Uani 1 1 d . . . . .
H72 H 0.815966 0.125575 0.426144 0.047 Uiso 1 1 calc R U . . .
C16 C 0.19165(16) 0.24094(16) 0.17361(10) 0.0381(5) Uani 1 1 d . . . . .
C89 C 0.34796(17) 0.18688(15) 0.50768(11) 0.0406(5) Uani 1 1 d . . . . .
H89A H 0.310041 0.167320 0.538195 0.061 Uiso 1 1 calc R U . . .
H89B H 0.302785 0.158052 0.463942 0.061 Uiso 1 1 calc R U . . .
H89C H 0.368603 0.253153 0.508645 0.061 Uiso 1 1 calc R U . . .
C6 C 0.46536(17) 0.20804(15) -0.00317(10) 0.0373(5) Uani 1 1 d . . . . .
H6 H 0.453922 0.201882 -0.048318 0.045 Uiso 1 1 calc R U . . .
C90 C 0.41977(18) 0.05672(14) 0.52263(11) 0.0403(5) Uani 1 1 d . . . . .
H90A H 0.483692 0.043043 0.543814 0.060 Uiso 1 1 calc R U . . .
H90B H 0.390815 0.030496 0.477143 0.060 Uiso 1 1 calc R U . . .
H90C H 0.368603 0.030548 0.544322 0.060 Uiso 1 1 calc R U . . .
C65 C 0.92093(18) 0.63269(14) 0.32273(11) 0.0405(5) Uani 1 1 d . . . . .
H65 H 0.898178 0.636783 0.277599 0.049 Uiso 1 1 calc R U . . .
C67 C 1.00665(19) 0.70810(15) 0.43150(12) 0.0461(5) Uani 1 1 d . . . . .
H67 H 1.042740 0.762250 0.460941 0.055 Uiso 1 1 calc R U . . .
C28 C 0.44167(19) 0.43768(16) 0.10961(11) 0.0433(5) Uani 1 1 d . . . . .
H28 H 0.452221 0.381168 0.105311 0.052 Uiso 1 1 calc R U . . .
C84 C 0.77414(17) 0.35008(16) 0.69540(10) 0.0408(5) Uani 1 1 d . . . . .
H84 H 0.800118 0.373756 0.659371 0.049 Uiso 1 1 calc R U . . .
C36 C 0.29521(18) 0.00164(16) 0.18134(11) 0.0416(5) Uani 1 1 d . U . . .
C73 C 0.86222(18) 0.01888(16) 0.45666(12) 0.0452(5) Uani 1 1 d . . . . .
H73 H 0.867802 0.030576 0.500499 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3139(2) -0.03884(15) 0.31923(12) 0.0463(5) Uani 1 1 d . . . . .
H43 H 0.364747 -0.056876 0.308344 0.056 Uiso 1 1 calc R U . . .
C31 C 0.43805(19) 0.50346(15) 0.38232(11) 0.0410(5) Uani 1 1 d . . . . .
H31 H 0.388846 0.490016 0.404643 0.049 Uiso 1 1 calc R U . . .
C46 C 0.16949(19) 0.01363(17) 0.35392(12) 0.0469(5) Uani 1 1 d . . . . .
H46 H 0.119969 0.032198 0.365978 0.056 Uiso 1 1 calc R U . . .
C56 C 1.18762(17) 0.27871(16) 0.36591(13) 0.0465(6) Uani 1 1 d . . . . .
H56A H 1.163892 0.227656 0.389369 0.070 Uiso 1 1 calc R U . . .
H56B H 1.264091 0.301575 0.380289 0.070 Uiso 1 1 calc R U . . .
H56C H 1.160103 0.258172 0.319402 0.070 Uiso 1 1 calc R U . . .
C47 C 0.21497(17) 0.06019(15) 0.31053(11) 0.0400(5) Uani 1 1 d . . . . .
H47 H 0.197623 0.111379 0.294432 0.048 Uiso 1 1 calc R U . . .
C93 C 0.62812(18) 0.23646(17) 0.76856(10) 0.0430(5) Uani 1 1 d . . . . .
H93A H 0.659225 0.299326 0.789610 0.064 Uiso 1 1 calc R U . . .
H93B H 0.678427 0.204527 0.783720 0.064 Uiso 1 1 calc R U . . .
H93C H 0.565127 0.205576 0.779323 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5305(2) 0.57404(16) 0.40717(12) 0.0470(6) Uani 1 1 d . . . . .
H32 H 0.545483 0.609067 0.446885 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4219(2) 0.48308(17) 0.05584(11) 0.0464(5) Uani 1 1 d . . . . .
H27 H 0.413783 0.456391 0.014549 0.056 Uiso 0.38(4) 1 calc R U P B 1
H27A H 0.419446 0.457305 0.015687 0.056 Uiso 0.62(4) 1 calc R U P B 2
C78 C 0.8284(2) 0.09526(16) 0.20103(12) 0.0516(6) Uani 1 1 d . . . . .
H78 H 0.899453 0.127634 0.225053 0.062 Uiso 1 1 calc R U . . .
C76 C 0.84518(18) -0.01378(15) 0.32949(12) 0.0435(5) Uani 1 1 d . . . . .
H76 H 0.839567 -0.026018 0.285711 0.052 Uiso 1 1 calc R U . . .
C34 C 0.57993(19) 0.54204(15) 0.31693(12) 0.0447(5) Uani 1 1 d . . . . .
H34 H 0.629711 0.555681 0.295029 0.054 Uiso 1 1 calc R U . . .
C62 C 0.8927(2) 0.50549(19) 0.13975(12) 0.0516(6) Uani 1 1 d . . . . .
H62 H 0.949155 0.513774 0.123765 0.062 Uiso 1 1 calc R U . . .
C45 C 0.1962(2) -0.05903(16) 0.37925(12) 0.0517(6) Uani 1 1 d . . . . .
H45 H 0.163852 -0.091819 0.407752 0.062 Uiso 1 1 calc R U . . .
C74 C 0.88518(18) -0.05430(16) 0.43731(13) 0.0461(5) Uani 1 1 d . . . . .
H74 H 0.906345 -0.093287 0.467570 0.055 Uiso 1 1 calc R U . . .
C82 C 0.6498(2) 0.03643(16) 0.19404(13) 0.0525(6) Uani 1 1 d . . . . .
H82 H 0.596788 0.028124 0.213059 0.063 Uiso 1 1 calc R U . . .
C88 C 0.3577(2) 0.00267(17) 0.14440(12) 0.0477(6) Uani 1 1 d . . . . .
H88 H 0.425042 0.047786 0.155980 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6015(2) 0.59430(17) 0.37480(13) 0.0529(6) Uani 1 1 d . . . . .
H33 H 0.665145 0.643802 0.391790 0.063 Uiso 1 1 calc R U . . .
C66 C 0.9739(2) 0.71241(15) 0.36620(13) 0.0520(6) Uani 1 1 d . . . . .
H66 H 0.987162 0.769899 0.350307 0.062 Uiso 1 1 calc R U . . .
C26 C 0.414(3) 0.575(3) 0.0642(14) 0.058(6) Uani 0.38(4) 1 d . U P B 1
H26 H 0.391010 0.605526 0.027849 0.070 Uiso 0.38(4) 1 calc R U P B 1
C75 C 0.8770(2) -0.06989(16) 0.37398(13) 0.0505(6) Uani 1 1 d . . . . .
H75 H 0.893395 -0.119671 0.360385 0.061 Uiso 1 1 calc R U . . .
C94 C 0.41591(19) 0.11871(18) 0.66101(12) 0.0510(6) Uani 1 1 d . . . . .
H94A H 0.415611 0.056881 0.652499 0.077 Uiso 1 1 calc R U . . .
H94B H 0.352302 0.125756 0.631373 0.077 Uiso 1 1 calc R U . . .
H94C H 0.418564 0.129456 0.705746 0.077 Uiso 1 1 calc R U . . .
C44 C 0.2702(2) -0.08357(16) 0.36274(12) 0.0534(6) Uani 1 1 d . . . . .
H44 H 0.291345 -0.131817 0.381554 0.064 Uiso 1 1 calc R U . . .
C20 C 0.08054(18) 0.2397(2) 0.14069(13) 0.0528(6) Uani 1 1 d . U . . .
H20 H 0.030047 0.177966 0.139684 0.063 Uiso 0.67(4) 1 calc R U P C 1
H20A H 0.039577 0.182816 0.154023 0.063 Uiso 0.33(4) 1 calc R U P C 2
C61 C 0.7993(2) 0.5110(2) 0.09975(13) 0.0620(8) Uani 1 1 d . . . . .
H61 H 0.791533 0.523885 0.056538 0.074 Uiso 1 1 calc R U . . .
C85 C 0.77719(19) 0.43122(16) 0.73502(14) 0.0536(6) Uani 1 1 d . . . . .
H85A H 0.721016 0.453372 0.711010 0.080 Uiso 1 1 calc R U . . .
H85B H 0.844702 0.479616 0.743738 0.080 Uiso 1 1 calc R U . . .
H85C H 0.767817 0.413306 0.776031 0.080 Uiso 1 1 calc R U . . .
C60 C 0.7177(2) 0.4977(2) 0.12312(12) 0.0560(7) Uani 1 1 d . . . . .
H60 H 0.652576 0.499690 0.095587 0.067 Uiso 1 1 calc R U . . .
C54 C 1.18746(18) 0.3871(2) 0.45090(12) 0.0568(7) Uani 1 1 d . . . . .
H54A H 1.164212 0.437998 0.457627 0.085 Uiso 1 1 calc R U . . .
H54B H 1.263917 0.407329 0.467238 0.085 Uiso 1 1 calc R U . . .
H54C H 1.159392 0.337416 0.474130 0.085 Uiso 1 1 calc R U . . .
C79 C 0.8015(3) 0.06002(18) 0.13696(14) 0.0675(8) Uani 1 1 d . . . . .
H79 H 0.853927 0.067616 0.117536 0.081 Uiso 1 1 calc R U . . .
C81 C 0.6232(3) 0.0009(2) 0.12999(15) 0.0710(9) Uani 1 1 d . . . . .
H81 H 0.552465 -0.032492 0.105875 0.085 Uiso 1 1 calc R U . . .
C80 C 0.6983(3) 0.01405(19) 0.10190(14) 0.0731(9) Uani 1 1 d . . . . .
H80 H 0.679436 -0.008666 0.057806 0.088 Uiso 1 1 calc R U . . .
C86 C 0.8464(2) 0.3018(2) 0.73375(19) 0.0789(11) Uani 1 1 d . . . . .
H86A H 0.829835 0.285183 0.773092 0.118 Uiso 1 1 calc R U . . .
H86B H 0.919023 0.342475 0.745547 0.118 Uiso 1 1 calc R U . . .
H86C H 0.837021 0.246793 0.707346 0.118 Uiso 1 1 calc R U . . .
C38 C 0.3240(3) -0.0615(2) 0.09008(15) 0.0639(8) Uani 1 1 d . . . . .
H38 H 0.366174 -0.057327 0.063494 0.077 Uiso 0.792(9) 1 calc R U P D 1
H38A H 0.367323 -0.091646 0.081207 0.077 Uiso 0.208(9) 1 calc R U P D 2
C19 C 0.0543(2) 0.3100(3) 0.17249(15) 0.0724(9) Uani 1 1 d . U . . .
H19A H 0.099592 0.370783 0.169675 0.109 Uiso 1 1 calc R U . . .
H19B H 0.065013 0.301077 0.218032 0.109 Uiso 1 1 calc R U . . .
H19C H -0.018801 0.304138 0.150585 0.109 Uiso 1 1 calc R U . . .
C41 C 0.1988(3) -0.0707(3) 0.16609(19) 0.0408(8) Uani 0.792(9) 1 d . U P D 1
H41 H 0.156146 -0.074869 0.192352 0.049 Uiso 0.792(9) 1 calc R U P D 1
C25 C 0.438(2) 0.6125(15) 0.1221(13) 0.065(4) Uani 0.38(4) 1 d . U P B 1
H25 H 0.459323 0.676716 0.131416 0.078 Uiso 0.38(4) 1 calc R U P B 1
C40 C 0.1659(3) -0.1357(3) 0.1130(2) 0.0531(11) Uani 0.792(9) 1 d . U P D 1
H40 H 0.100420 -0.183157 0.102721 0.064 Uiso 0.792(9) 1 calc R U P D 1
C39 C 0.2282(3) -0.1315(3) 0.07534(19) 0.0560(12) Uani 0.792(9) 1 d . . P D 1
H39 H 0.205834 -0.176186 0.039347 0.067 Uiso 0.792(9) 1 calc R U P D 1
C21 C 0.0674(9) 0.2635(15) 0.0706(4) 0.077(3) Uani 0.67(4) 1 d . U P C 1
H21A H 0.116652 0.324214 0.071759 0.115 Uiso 0.67(4) 1 calc R U P C 1
H21B H -0.004105 0.262659 0.049355 0.115 Uiso 0.67(4) 1 calc R U P C 1
H21C H 0.081451 0.218631 0.046416 0.115 Uiso 0.67(4) 1 calc R U P C 1
C24A C 0.4319(3) 0.5541(2) 0.17328(14) 0.0750(10) Uani 1 1 d . U . . .
H24A H 0.417664 0.573242 0.209684 0.090 Uiso 0.38(4) 1 calc R U P B 1
H24B H 0.444575 0.584776 0.214228 0.090 Uiso 0.62(4) 1 calc R U P B 2
C25A C 0.3985(18) 0.5923(12) 0.1174(8) 0.080(4) Uani 0.62(4) 1 d . U P B 2
H25A H 0.370645 0.639895 0.117784 0.095 Uiso 0.62(4) 1 calc R U P B 2
C26A C 0.4069(18) 0.5587(15) 0.0591(7) 0.057(4) Uani 0.62(4) 1 d . U P B 2
H26A H 0.401336 0.592577 0.023177 0.068 Uiso 0.62(4) 1 calc R U P B 2
C21A C 0.0457(19) 0.216(3) 0.0705(10) 0.083(6) Uani 0.33(4) 1 d . U P C 2
H21D H 0.048036 0.155052 0.061109 0.124 Uiso 0.33(4) 1 calc R U P C 2
H21E H 0.091793 0.260306 0.052203 0.124 Uiso 0.33(4) 1 calc R U P C 2
H21F H -0.025936 0.215607 0.051307 0.124 Uiso 0.33(4) 1 calc R U P C 2
C41A C 0.1875(16) -0.0351(16) 0.1413(11) 0.078(6) Uani 0.208(9) 1 d . . P D 2
H41A H 0.136595 -0.023343 0.156089 0.094 Uiso 0.208(9) 1 calc R U P D 2
C40A C 0.1548(16) -0.0864(17) 0.0826(10) 0.095(8) Uani 0.208(9) 1 d . U P D 2
H40A H 0.085362 -0.127905 0.065184 0.114 Uiso 0.208(9) 1 calc R U P D 2
C39A C 0.222(2) -0.0772(19) 0.0503(9) 0.119(10) Uani 0.208(9) 1 d . . P D 2
H39A H 0.201941 -0.081002 0.004535 0.143 Uiso 0.208(9) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P7 2.3002(5) . ?
Co1 P6 2.3513(6) . ?
Co1 P3 2.3349(6) . ?
Co1 P4 2.3118(5) . ?
Co1 N2 1.9481(15) . ?
Co1 N1 1.9699(15) . ?
P7 P6 2.1396(7) . ?
P7 P2 2.2138(7) . ?
P6 P5 2.2250(7) . ?
P3 P4 2.1627(7) . ?
P3 P2 2.2236(7) . ?
P1 P5 2.1758(7) . ?
P1 P2 2.1789(7) . ?
P1 C83 1.855(2) . ?
P5 P4 2.1967(7) . ?
N2 C2 1.345(2) . ?
N2 C13 1.439(2) . ?
N1 C48 1.436(2) . ?
N1 C1 1.332(2) . ?
N4 C83 1.350(2) . ?
N4 C91 1.381(2) . ?
N4 C87 1.491(2) . ?
N3 C92 1.383(3) . ?
N3 C83 1.356(2) . ?
N3 C84 1.494(3) . ?
C48 C53 1.408(2) . ?
C48 C49 1.409(2) . ?
C1 C2 1.421(2) . ?
C1 C11 1.468(2) . ?
C2 C3 1.466(2) . ?
C53 C52 1.394(3) . ?
C53 C70 1.526(2) . ?
C18 C13 1.404(3) . ?
C18 C22 1.532(3) . ?
C18 C17 1.389(3) . ?
C13 C14 1.400(3) . ?
C49 C57 1.526(2) . ?
C49 C50 1.395(2) . ?
C64 C57 1.532(3) . ?
C64 C69 1.391(3) . ?
C64 C65 1.385(3) . ?
C57 H57 1.0000 . ?
C57 C58 1.526(3) . ?
C14 C35 1.525(3) . ?
C14 C15 1.401(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.391(3) . ?
C22 H22 1.0000 . ?
C22 C29 1.528(3) . ?
C22 C23 1.531(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(3) . ?
C4 C5 1.416(3) . ?
C11 C12 1.426(2) . ?
C11 C10 1.370(3) . ?
C12 C7 1.395(3) . ?
C12 C3 1.418(3) . ?
C51 C55 1.524(3) . ?
C58 C63 1.389(3) . ?
C58 C59 1.385(3) . ?
C7 C8 1.420(3) . ?
C7 C6 1.420(3) . ?
C35 H35 1.0000 . ?
C35 C42 1.526(3) . ?
C35 C36 1.531(3) . ?
C92 C91 1.356(3) . ?
C92 C93 1.497(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C42 C43 1.400(3) . ?
C42 C47 1.383(3) . ?
C29 C30 1.384(3) . ?
C29 C34 1.393(3) . ?
C55 H55 1.0000 . ?
C55 C56 1.515(3) . ?
C55 C54 1.515(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.376(3) . ?
C70 H70 1.0000 . ?
C70 C77 1.519(3) . ?
C70 C71 1.528(3) . ?
C91 C94 1.494(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(3) . ?
C23 C28 1.381(3) . ?
C23 C24A 1.376(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.380(3) . ?
C77 C78 1.387(4) . ?
C77 C82 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.421(3) . ?
C71 C72 1.385(3) . ?
C71 C76 1.391(3) . ?
C9 H9 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(3) . ?
C87 H87 1.0000 . ?
C87 C89 1.521(3) . ?
C87 C90 1.519(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(3) . ?
C16 C20 1.522(3) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C6 H6 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.400(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.370(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(3) . ?
C84 H84 1.0000 . ?
C84 C85 1.510(3) . ?
C84 C86 1.520(4) . ?
C36 C88 1.378(3) . ?
C36 C41 1.417(4) . ?
C36 C41A 1.44(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(3) . ?
C46 C45 1.378(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C47 H47 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.374(4) . ?
C27 H27 0.9500 . ?
C27 H27A 0.9500 . ?
C27 C26 1.50(4) . ?
C27 C26A 1.27(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.386(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.395(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.382(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.369(4) . ?
C82 H82 0.9500 . ?
C82 C81 1.393(4) . ?
C88 H88 0.9500 . ?
C88 C38 1.402(4) . ?
C33 H33 0.9500 . ?
C66 H66 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.28(4) . ?
C75 H75 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C44 H44 0.9500 . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
C20 C19 1.497(4) . ?
C20 C21 1.552(10) . ?
C20 C21A 1.47(2) . ?
C61 H61 0.9500 . ?
C61 C60 1.376(4) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C60 H60 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C80 1.377(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.362(5) . ?
C80 H80 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C38 H38 0.9500 . ?
C38 H38A 0.9500 . ?
C38 C39 1.395(5) . ?
C38 C39A 1.39(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.392(5) . ?
C25 H25 0.9500 . ?
C25 C24A 1.46(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.380(6) . ?
C39 H39 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24A H24A 0.9500 . ?
C24A H24B 0.9500 . ?
C24A C25A 1.384(16) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.43(2) . ?
C26A H26A 0.9500 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.37(2) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.34(3) . ?
C39A H39A 0.9500 . ?

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
P7 Co1 P6 54.760(19) . . ?
P7 Co1 P3 75.59(2) . . ?
P7 Co1 P4 99.32(2) . . ?
P3 Co1 P6 101.96(2) . . ?
P4 Co1 P6 76.27(2) . . ?
P4 Co1 P3 55.47(2) . . ?
N2 Co1 P7 89.33(5) . . ?
N2 Co1 P6 109.15(5) . . ?
N2 Co1 P3 127.79(5) . . ?
N2 Co1 P4 171.35(5) . . ?
N2 Co1 N1 82.81(6) . . ?
N1 Co1 P7 172.14(5) . . ?
N1 Co1 P6 128.33(5) . . ?
N1 Co1 P3 109.14(5) . . ?
N1 Co1 P4 88.53(4) . . ?
P6 P7 Co1 63.83(2) . . ?
P6 P7 P2 108.38(3) . . ?
P2 P7 Co1 101.93(2) . . ?
P7 P6 Co1 61.406(19) . . ?
P7 P6 P5 104.96(3) . . ?
P5 P6 Co1 99.27(2) . . ?
P4 P3 Co1 61.721(19) . . ?
P4 P3 P2 104.49(3) . . ?
P2 P3 Co1 100.55(2) . . ?
P5 P1 P2 103.21(3) . . ?
C83 P1 P5 107.26(7) . . ?
C83 P1 P2 109.47(7) . . ?
P1 P5 P6 110.36(3) . . ?
P1 P5 P4 90.90(3) . . ?
P4 P5 P6 81.27(2) . . ?
P3 P4 Co1 62.81(2) . . ?
P3 P4 P5 108.39(3) . . ?
P5 P4 Co1 101.33(2) . . ?
P7 P2 P3 79.61(2) . . ?
P1 P2 P7 108.83(3) . . ?
P1 P2 P3 92.46(3) . . ?
C2 N2 Co1 112.50(11) . . ?
C2 N2 C13 113.47(14) . . ?
C13 N2 Co1 133.46(12) . . ?
C48 N1 Co1 128.46(11) . . ?
C1 N1 Co1 112.77(11) . . ?
C1 N1 C48 118.76(15) . . ?
C83 N4 C91 109.60(16) . . ?
C83 N4 C87 123.07(16) . . ?
C91 N4 C87 127.07(16) . . ?
C92 N3 C84 126.56(17) . . ?
C83 N3 C92 109.24(17) . . ?
C83 N3 C84 124.17(17) . . ?
C53 C48 N1 120.04(15) . . ?
C53 C48 C49 119.95(16) . . ?
C49 C48 N1 119.87(15) . . ?
N1 C1 C2 115.47(15) . . ?
N1 C1 C11 136.03(16) . . ?
C2 C1 C11 108.46(15) . . ?
N2 C2 C1 116.37(15) . . ?
N2 C2 C3 134.65(16) . . ?
C1 C2 C3 108.97(15) . . ?
C48 C53 C70 120.29(16) . . ?
C52 C53 C48 119.00(16) . . ?
C52 C53 C70 120.69(16) . . ?
C13 C18 C22 122.25(16) . . ?
C17 C18 C13 118.86(18) . . ?
C17 C18 C22 118.88(17) . . ?
C18 C13 N2 118.73(16) . . ?
C14 C13 N2 120.80(16) . . ?
C14 C13 C18 120.24(16) . . ?
C48 C49 C57 120.55(15) . . ?
C50 C49 C48 118.63(16) . . ?
C50 C49 C57 120.76(16) . . ?
C69 C64 C57 120.45(17) . . ?
C65 C64 C57 121.76(18) . . ?
C65 C64 C69 117.63(18) . . ?
C49 C57 C64 114.04(15) . . ?
C49 C57 H57 106.7 . . ?
C49 C57 C58 110.23(15) . . ?
C64 C57 H57 106.7 . . ?
C58 C57 C64 112.13(15) . . ?
C58 C57 H57 106.7 . . ?
C13 C14 C35 122.08(16) . . ?
C13 C14 C15 118.52(18) . . ?
C15 C14 C35 119.39(17) . . ?
C64 C69 H69 119.5 . . ?
C68 C69 C64 121.08(19) . . ?
C68 C69 H69 119.5 . . ?
C18 C22 H22 106.7 . . ?
C29 C22 C18 112.47(16) . . ?
C29 C22 H22 106.7 . . ?
C29 C22 C23 112.66(16) . . ?
C23 C22 C18 111.20(16) . . ?
C23 C22 H22 106.7 . . ?
C49 C50 H50 118.7 . . ?
C51 C50 C49 122.55(17) . . ?
C51 C50 H50 118.7 . . ?
C53 C52 H52 118.9 . . ?
C51 C52 C53 122.22(17) . . ?
C51 C52 H52 118.9 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.31(18) . . ?
C5 C4 H4 120.8 . . ?
C12 C11 C1 105.09(15) . . ?
C10 C11 C1 136.41(17) . . ?
C10 C11 C12 118.48(17) . . ?
C7 C12 C11 123.69(17) . . ?
C7 C12 C3 123.92(17) . . ?
C3 C12 C11 112.39(16) . . ?
C50 C51 C55 119.44(17) . . ?
C52 C51 C50 117.66(17) . . ?
C52 C51 C55 122.86(17) . . ?
C63 C58 C57 121.03(17) . . ?
C59 C58 C57 120.88(18) . . ?
C59 C58 C63 118.08(19) . . ?
C12 C7 C8 116.37(18) . . ?
C12 C7 C6 116.48(18) . . ?
C6 C7 C8 127.15(18) . . ?
C4 C3 C2 136.58(18) . . ?
C4 C3 C12 118.34(17) . . ?
C12 C3 C2 105.07(15) . . ?
C14 C35 H35 106.5 . . ?
C14 C35 C42 114.58(16) . . ?
C14 C35 C36 112.36(17) . . ?
C42 C35 H35 106.5 . . ?
C42 C35 C36 109.75(17) . . ?
C36 C35 H35 106.5 . . ?
N3 C92 C93 125.52(19) . . ?
C91 C92 N3 107.22(17) . . ?
C91 C92 C93 127.20(19) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.15(19) . . ?
C16 C17 H17 118.9 . . ?
C43 C42 C35 117.2(2) . . ?
C47 C42 C35 125.20(19) . . ?
C47 C42 C43 117.6(2) . . ?
C30 C29 C22 123.33(18) . . ?
C30 C29 C34 118.21(19) . . ?
C34 C29 C22 118.46(18) . . ?
C51 C55 H55 106.6 . . ?
C56 C55 C51 114.04(17) . . ?
C56 C55 H55 106.6 . . ?
C56 C55 C54 111.58(19) . . ?
C54 C55 C51 110.81(17) . . ?
C54 C55 H55 106.6 . . ?
C69 C68 H68 119.7 . . ?
C67 C68 C69 120.5(2) . . ?
C67 C68 H68 119.7 . . ?
N4 C83 P1 130.98(14) . . ?
N4 C83 N3 106.80(16) . . ?
N3 C83 P1 122.12(14) . . ?
C53 C70 H70 106.5 . . ?
C53 C70 C71 113.10(15) . . ?
C77 C70 C53 111.61(16) . . ?
C77 C70 H70 106.5 . . ?
C77 C70 C71 112.19(16) . . ?
C71 C70 H70 106.5 . . ?
N4 C91 C94 125.16(19) . . ?
C92 C91 N4 107.12(17) . . ?
C92 C91 C94 127.66(19) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.09(19) . . ?
C9 C8 H8 120.0 . . ?
C28 C23 C22 119.63(18) . . ?
C24A C23 C22 123.7(2) . . ?
C24A C23 C28 116.6(2) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 C58 121.1(2) . . ?
C62 C63 H63 119.5 . . ?
C78 C77 C70 121.7(2) . . ?
C82 C77 C70 120.0(2) . . ?
C82 C77 C78 118.3(2) . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.43(18) . . ?
C9 C10 H10 120.8 . . ?
C72 C71 C70 119.19(17) . . ?
C72 C71 C76 117.15(19) . . ?
C76 C71 C70 123.6(2) . . ?
C8 C9 C10 122.92(19) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.05(19) . . ?
C16 C15 H15 119.0 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 120.9(2) . . ?
C60 C59 H59 119.5 . . ?
N4 C87 H87 106.7 . . ?
N4 C87 C89 112.41(17) . . ?
N4 C87 C90 110.83(16) . . ?
C89 C87 H87 106.7 . . ?
C90 C87 H87 106.7 . . ?
C90 C87 C89 113.03(17) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 122.93(19) . . ?
C6 C5 H5 118.5 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C71 C72 H72 119.2 . . ?
C71 C72 C73 121.7(2) . . ?
C73 C72 H72 119.2 . . ?
C17 C16 C20 120.5(2) . . ?
C15 C16 C17 118.05(18) . . ?
C15 C16 C20 121.4(2) . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.00(18) . . ?
C5 C6 H6 120.0 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(2) . . ?
C66 C65 H65 119.5 . . ?
C68 C67 H67 120.4 . . ?
C66 C67 C68 119.3(2) . . ?
C66 C67 H67 120.4 . . ?
C23 C28 H28 118.9 . . ?
C23 C28 C27 122.3(2) . . ?
C27 C28 H28 118.9 . . ?
N3 C84 H84 106.9 . . ?
N3 C84 C85 111.45(19) . . ?
N3 C84 C86 111.8(2) . . ?
C85 C84 H84 106.9 . . ?
C85 C84 C86 112.6(2) . . ?
C86 C84 H84 106.9 . . ?
C88 C36 C35 120.8(2) . . ?
C88 C36 C41 118.1(2) . . ?
C88 C36 C41A 109.3(9) . . ?
C41 C36 C35 121.0(2) . . ?
C41A C36 C35 121.8(8) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0(2) . . ?
C74 C73 H73 120.0 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(2) . . ?
C44 C43 H43 119.4 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C47 C46 120.9(2) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C28 C27 H27 120.8 . . ?
C28 C27 H27A 119.4 . . ?
C28 C27 C26 118.4(11) . . ?
C26 C27 H27 120.8 . . ?
C26A C27 C28 121.2(7) . . ?
C26A C27 H27A 119.4 . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 120.9(3) . . ?
C79 C78 H78 119.5 . . ?
C71 C76 H76 119.4 . . ?
C75 C76 C71 121.3(2) . . ?
C75 C76 H76 119.4 . . ?
C29 C34 H34 119.6 . . ?
C29 C34 C33 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C63 C62 H62 119.9 . . ?
C63 C62 C61 120.3(2) . . ?
C61 C62 H62 119.9 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.2(2) . . ?
C44 C45 H45 120.4 . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.1(2) . . ?
C75 C74 H74 120.4 . . ?
C77 C82 H82 119.7 . . ?
C77 C82 C81 120.7(3) . . ?
C81 C82 H82 119.7 . . ?
C36 C88 H88 119.3 . . ?
C36 C88 C38 121.4(2) . . ?
C38 C88 H88 119.3 . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(2) . . ?
C67 C66 H66 119.8 . . ?
C27 C26 H26 121.1 . . ?
C25 C26 C27 118(2) . . ?
C25 C26 H26 121.1 . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.7(2) . . ?
C74 C75 H75 119.7 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C16 C20 H20 109.7 . . ?
C16 C20 H20A 101.1 . . ?
C16 C20 C21 109.4(4) . . ?
C19 C20 C16 113.1(2) . . ?
C19 C20 H20 109.7 . . ?
C19 C20 H20A 101.1 . . ?
C19 C20 C21 105.2(7) . . ?
C21 C20 H20 109.7 . . ?
C21A C20 C16 112.1(8) . . ?
C21A C20 H20A 101.1 . . ?
C21A C20 C19 123.8(11) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 C62 119.4(2) . . ?
C60 C61 H61 120.3 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.5(3) . . ?
C80 C79 H79 120.2 . . ?
C82 C81 H81 119.9 . . ?
C80 C81 C82 120.1(3) . . ?
C80 C81 H81 119.9 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.5(3) . . ?
C81 C80 H80 119.8 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C38 H38 120.2 . . ?
C88 C38 H38A 122.9 . . ?
C39 C38 C88 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C39A C38 C88 114.3(11) . . ?
C39A C38 H38A 122.9 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24A 119(2) . . ?
C24A C25 H25 120.6 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24A C25 120.7(11) . . ?
C23 C24A H24A 119.6 . . ?
C23 C24A H24B 120.1 . . ?
C23 C24A C25A 119.9(7) . . ?
C25 C24A H24A 119.6 . . ?
C25A C24A H24B 120.1 . . ?
C24A C25A H25A 120.7 . . ?
C24A C25A C26A 118.7(12) . . ?
C26A C25A H25A 120.7 . . ?
C27 C26A C25A 119.3(13) . . ?
C27 C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C36 C41A H41A 118.5 . . ?
C40A C41A C36 123.1(18) . . ?
C40A C41A H41A 118.5 . . ?
C41A C40A H40A 120.5 . . ?
C39A C40A C41A 118.9(18) . . ?
C39A C40A H40A 120.5 . . ?
C38 C39A H39A 123.2 . . ?
C40A C39A C38 113.7(16) . . ?
C40A C39A H39A 123.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C2 C1 -2.3(2) . . . . ?
Co1 N2 C2 C3 179.15(17) . . . . ?
Co1 N2 C13 C18 91.1(2) . . . . ?
Co1 N2 C13 C14 -94.5(2) . . . . ?
Co1 N1 C48 C53 89.56(19) . . . . ?
Co1 N1 C48 C49 -86.20(19) . . . . ?
Co1 N1 C1 C2 1.38(19) . . . . ?
Co1 N1 C1 C11 178.70(18) . . . . ?
P5 P1 C83 N4 -60.6(2) . . . . ?
P5 P1 C83 N3 115.23(16) . . . . ?
P2 P1 C83 N4 50.7(2) . . . . ?
P2 P1 C83 N3 -133.44(15) . . . . ?
N2 C2 C3 C4 -3.4(4) . . . . ?
N2 C2 C3 C12 177.46(19) . . . . ?
N2 C13 C14 C35 8.8(3) . . . . ?
N2 C13 C14 C15 -170.15(17) . . . . ?
N1 C48 C53 C52 -175.78(16) . . . . ?
N1 C48 C53 C70 5.7(3) . . . . ?
N1 C48 C49 C57 -6.8(3) . . . . ?
N1 C48 C49 C50 175.86(16) . . . . ?
N1 C1 C2 N2 0.6(2) . . . . ?
N1 C1 C2 C3 179.52(15) . . . . ?
N1 C1 C11 C12 -178.7(2) . . . . ?
N1 C1 C11 C10 -0.5(4) . . . . ?
N3 C92 C91 N4 0.5(2) . . . . ?
N3 C92 C91 C94 177.7(2) . . . . ?
C48 N1 C1 C2 -178.03(15) . . . . ?
C48 N1 C1 C11 -0.7(3) . . . . ?
C48 C53 C52 C51 -0.4(3) . . . . ?
C48 C53 C70 C77 85.6(2) . . . . ?
C48 C53 C70 C71 -146.78(18) . . . . ?
C48 C49 C57 C64 146.47(17) . . . . ?
C48 C49 C57 C58 -86.4(2) . . . . ?
C48 C49 C50 C51 0.3(3) . . . . ?
C1 N1 C48 C53 -91.1(2) . . . . ?
C1 N1 C48 C49 93.1(2) . . . . ?
C1 C2 C3 C4 178.1(2) . . . . ?
C1 C2 C3 C12 -1.1(2) . . . . ?
C1 C11 C12 C7 179.72(17) . . . . ?
C1 C11 C12 C3 0.5(2) . . . . ?
C1 C11 C10 C9 -178.6(2) . . . . ?
C2 N2 C13 C18 -79.4(2) . . . . ?
C2 N2 C13 C14 95.0(2) . . . . ?
C2 C1 C11 C12 -1.2(2) . . . . ?
C2 C1 C11 C10 177.0(2) . . . . ?
C53 C48 C49 C57 177.41(16) . . . . ?
C53 C48 C49 C50 0.1(3) . . . . ?
C53 C52 C51 C50 0.8(3) . . . . ?
C53 C52 C51 C55 178.43(18) . . . . ?
C53 C70 C77 C78 47.2(3) . . . . ?
C53 C70 C77 C82 -132.8(2) . . . . ?
C53 C70 C71 C72 64.9(2) . . . . ?
C53 C70 C71 C76 -118.0(2) . . . . ?
C18 C13 C14 C35 -176.81(17) . . . . ?
C18 C13 C14 C15 4.2(3) . . . . ?
C18 C22 C29 C30 -17.4(3) . . . . ?
C18 C22 C29 C34 163.16(18) . . . . ?
C18 C22 C23 C28 -61.8(2) . . . . ?
C18 C22 C23 C24A 117.1(3) . . . . ?
C18 C17 C16 C15 1.7(3) . . . . ?
C18 C17 C16 C20 -177.2(2) . . . . ?
C13 N2 C2 C1 170.21(15) . . . . ?
C13 N2 C2 C3 -8.3(3) . . . . ?
C13 C18 C22 C29 -95.1(2) . . . . ?
C13 C18 C22 C23 137.47(18) . . . . ?
C13 C18 C17 C16 -0.5(3) . . . . ?
C13 C14 C35 C42 118.2(2) . . . . ?
C13 C14 C35 C36 -115.7(2) . . . . ?
C13 C14 C15 C16 -3.1(3) . . . . ?
C49 C48 C53 C52 0.0(3) . . . . ?
C49 C48 C53 C70 -178.54(17) . . . . ?
C49 C57 C58 C63 -51.8(2) . . . . ?
C49 C57 C58 C59 129.54(19) . . . . ?
C49 C50 C51 C52 -0.7(3) . . . . ?
C49 C50 C51 C55 -178.43(18) . . . . ?
C64 C57 C58 C63 76.4(2) . . . . ?
C64 C57 C58 C59 -102.3(2) . . . . ?
C64 C69 C68 C67 0.1(3) . . . . ?
C64 C65 C66 C67 -0.5(4) . . . . ?
C57 C49 C50 C51 -177.05(17) . . . . ?
C57 C64 C69 C68 -176.21(18) . . . . ?
C57 C64 C65 C66 176.4(2) . . . . ?
C57 C58 C63 C62 -177.8(2) . . . . ?
C57 C58 C59 C60 178.7(2) . . . . ?
C14 C35 C42 C43 -168.67(18) . . . . ?
C14 C35 C42 C47 12.1(3) . . . . ?
C14 C35 C36 C88 82.0(3) . . . . ?
C14 C35 C36 C41 -101.6(3) . . . . ?
C14 C35 C36 C41A -63.3(14) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C14 C15 C16 C20 179.0(2) . . . . ?
C69 C64 C57 C49 -45.1(2) . . . . ?
C69 C64 C57 C58 -171.26(17) . . . . ?
C69 C64 C65 C66 1.0(3) . . . . ?
C69 C68 C67 C66 0.4(4) . . . . ?
C22 C18 C13 N2 -8.7(3) . . . . ?
C22 C18 C13 C14 176.75(17) . . . . ?
C22 C18 C17 C16 -179.81(18) . . . . ?
C22 C29 C30 C31 -178.92(18) . . . . ?
C22 C29 C34 C33 178.7(2) . . . . ?
C22 C23 C28 C27 178.3(2) . . . . ?
C22 C23 C24A C25 165.8(13) . . . . ?
C22 C23 C24A C25A -169.7(12) . . . . ?
C50 C49 C57 C64 -36.3(2) . . . . ?
C50 C49 C57 C58 90.9(2) . . . . ?
C50 C51 C55 C56 -156.4(2) . . . . ?
C50 C51 C55 C54 76.7(3) . . . . ?
C52 C53 C70 C77 -92.9(2) . . . . ?
C52 C53 C70 C71 34.7(3) . . . . ?
C52 C51 C55 C56 26.0(3) . . . . ?
C52 C51 C55 C54 -100.9(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C11 C1 C2 N2 -177.40(15) . . . . ?
C11 C1 C2 C3 1.5(2) . . . . ?
C11 C12 C7 C8 -0.7(3) . . . . ?
C11 C12 C7 C6 179.68(18) . . . . ?
C11 C12 C3 C2 0.4(2) . . . . ?
C11 C12 C3 C4 -179.01(17) . . . . ?
C11 C10 C9 C8 -0.4(3) . . . . ?
C12 C11 C10 C9 -0.6(3) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C12 C7 C6 C5 0.2(3) . . . . ?
C58 C63 C62 C61 -0.4(4) . . . . ?
C58 C59 C60 C61 -1.3(4) . . . . ?
C7 C12 C3 C2 -178.85(17) . . . . ?
C7 C12 C3 C4 1.8(3) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C12 C7 C8 178.43(18) . . . . ?
C3 C12 C7 C6 -1.2(3) . . . . ?
C35 C14 C15 C16 177.96(19) . . . . ?
C35 C42 C43 C44 -175.8(2) . . . . ?
C35 C42 C47 C46 174.7(2) . . . . ?
C35 C36 C88 C38 -178.5(2) . . . . ?
C35 C36 C41 C40 180.0(3) . . . . ?
C35 C36 C41A C40A 167.7(17) . . . . ?
C92 N3 C83 P1 -176.43(15) . . . . ?
C92 N3 C83 N4 0.3(2) . . . . ?
C92 N3 C84 C85 -64.8(3) . . . . ?
C92 N3 C84 C86 62.1(3) . . . . ?
C17 C18 C13 N2 171.97(16) . . . . ?
C17 C18 C13 C14 -2.5(3) . . . . ?
C17 C18 C22 C29 84.2(2) . . . . ?
C17 C18 C22 C23 -43.3(2) . . . . ?
C17 C16 C20 C19 -51.0(3) . . . . ?
C17 C16 C20 C21 65.8(9) . . . . ?
C17 C16 C20 C21A 94.7(18) . . . . ?
C42 C35 C36 C88 -149.3(2) . . . . ?
C42 C35 C36 C41 27.1(3) . . . . ?
C42 C35 C36 C41A 65.4(14) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C29 C22 C23 C28 170.9(2) . . . . ?
C29 C22 C23 C24A -10.2(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C29 C34 C33 C32 1.0(4) . . . . ?
C68 C67 C66 C65 -0.2(4) . . . . ?
C83 N4 C91 C92 -0.3(2) . . . . ?
C83 N4 C91 C94 -177.7(2) . . . . ?
C83 N4 C87 C89 -113.5(2) . . . . ?
C83 N4 C87 C90 118.9(2) . . . . ?
C83 N3 C92 C91 -0.5(2) . . . . ?
C83 N3 C92 C93 177.0(2) . . . . ?
C83 N3 C84 C85 117.2(2) . . . . ?
C83 N3 C84 C86 -115.9(3) . . . . ?
C70 C53 C52 C51 178.09(18) . . . . ?
C70 C77 C78 C79 179.8(2) . . . . ?
C70 C77 C82 C81 -179.6(2) . . . . ?
C70 C71 C72 C73 176.58(19) . . . . ?
C70 C71 C76 C75 -176.9(2) . . . . ?
C91 N4 C83 P1 176.33(16) . . . . ?
C91 N4 C83 N3 0.0(2) . . . . ?
C91 N4 C87 C89 72.9(2) . . . . ?
C91 N4 C87 C90 -54.7(3) . . . . ?
C8 C7 C6 C5 -179.4(2) . . . . ?
C23 C22 C29 C30 109.2(2) . . . . ?
C23 C22 C29 C34 -70.2(2) . . . . ?
C23 C28 C27 C26 4.6(17) . . . . ?
C23 C28 C27 C26A -0.2(13) . . . . ?
C23 C24A C25A C26A -17(2) . . . . ?
C63 C58 C59 C60 0.0(3) . . . . ?
C63 C62 C61 C60 -0.9(5) . . . . ?
C77 C70 C71 C72 -167.76(18) . . . . ?
C77 C70 C71 C76 9.3(3) . . . . ?
C77 C78 C79 C80 0.8(4) . . . . ?
C77 C82 C81 C80 -1.3(4) . . . . ?
C10 C11 C12 C7 1.1(3) . . . . ?
C10 C11 C12 C3 -178.07(17) . . . . ?
C71 C70 C77 C78 -80.9(2) . . . . ?
C71 C70 C77 C82 99.1(2) . . . . ?
C71 C72 C73 C74 0.5(3) . . . . ?
C71 C76 C75 C74 0.4(4) . . . . ?
C15 C14 C35 C42 -62.9(2) . . . . ?
C15 C14 C35 C36 63.3(2) . . . . ?
C15 C16 C20 C19 130.1(3) . . . . ?
C15 C16 C20 C21 -113.0(9) . . . . ?
C15 C16 C20 C21A -84.2(18) . . . . ?
C59 C58 C63 C62 0.9(3) . . . . ?
C87 N4 C83 P1 1.8(3) . . . . ?
C87 N4 C83 N3 -174.57(17) . . . . ?
C87 N4 C91 C92 174.00(18) . . . . ?
C87 N4 C91 C94 -3.3(3) . . . . ?
C5 C4 C3 C2 179.6(2) . . . . ?
C5 C4 C3 C12 -1.3(3) . . . . ?
C30 C29 C34 C33 -0.8(3) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C72 C71 C76 C75 0.2(3) . . . . ?
C72 C73 C74 C75 0.2(4) . . . . ?
C6 C7 C8 C9 179.3(2) . . . . ?
C65 C64 C57 C49 139.64(19) . . . . ?
C65 C64 C57 C58 13.5(2) . . . . ?
C65 C64 C69 C68 -0.8(3) . . . . ?
C28 C23 C24A C25 -15.3(14) . . . . ?
C28 C23 C24A C25A 9.3(13) . . . . ?
C28 C27 C26 C25 8(4) . . . . ?
C28 C27 C26A C25A -7(2) . . . . ?
C84 N3 C92 C91 -178.74(19) . . . . ?
C84 N3 C92 C93 -1.3(3) . . . . ?
C84 N3 C83 P1 1.9(3) . . . . ?
C84 N3 C83 N4 178.60(18) . . . . ?
C36 C35 C42 C43 63.8(2) . . . . ?
C36 C35 C42 C47 -115.3(2) . . . . ?
C36 C88 C38 C39 -4.2(5) . . . . ?
C36 C88 C38 C39A 44.3(12) . . . . ?
C36 C41 C40 C39 1.4(6) . . . . ?
C36 C41A C40A C39A -24(4) . . . . ?
C73 C74 C75 C76 -0.7(4) . . . . ?
C43 C42 C47 C46 -4.5(3) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C46 C45 C44 C43 -2.9(4) . . . . ?
C47 C42 C43 C44 3.5(3) . . . . ?
C47 C46 C45 C44 1.8(4) . . . . ?
C93 C92 C91 N4 -176.9(2) . . . . ?
C93 C92 C91 C94 0.3(4) . . . . ?
C27 C26 C25 C24A -24(4) . . . . ?
C78 C77 C82 C81 0.4(4) . . . . ?
C78 C79 C80 C81 -1.7(5) . . . . ?
C76 C71 C72 C73 -0.7(3) . . . . ?
C34 C29 C30 C31 0.5(3) . . . . ?
C62 C61 C60 C59 1.7(5) . . . . ?
C45 C46 C47 C42 2.0(4) . . . . ?
C82 C77 C78 C79 -0.2(4) . . . . ?
C82 C81 C80 C79 2.0(5) . . . . ?
C88 C36 C41 C40 -3.6(5) . . . . ?
C88 C36 C41A C40A 19(3) . . . . ?
C88 C38 C39 C40 1.9(6) . . . . ?
C88 C38 C39A C40A -44(2) . . . . ?
C26 C25 C24A C23 29(3) . . . . ?
C41 C36 C88 C38 5.0(4) . . . . ?
C41 C40 C39 C38 -0.5(6) . . . . ?
C24A C23 C28 C27 -0.6(4) . . . . ?
C24A C25A C26A C27 16(3) . . . . ?
C41A C36 C88 C38 -29.3(12) . . . . ?
C41A C40A C39A C38 36(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.424 0.000 697.9 152.8 '3.5 C4H8O2'

_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.5
_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 1.560
_oxdiff_exptl_absorpt_empirical_full_min 0.606
_exptl_crystal_recrystallization_method 
'n hexane into a saturated toluene solution'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_kt363_065
_database_code_depnum_ccdc_archive 'CCDC 2392027'
loop_
_audit_author_name
_audit_author_address
'Karolina Trabitsch'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(PHDI)Co(μ3:η4,η1,η1-P7LC){W(CO)5}2]'
_chemical_formula_moiety         'C59 H62 Co N4 O10 P5 W2, 1[C6H14]'
_chemical_formula_sum            'C65 H76 Co N4 O10 P5 W2'
_chemical_formula_weight         1654.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C59H62CoN4O10P5W2
_chemical_oxdiff_usercomment     'from hexane'
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'
W W -0.8490 6.8722 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.10840(10)
_cell_length_b                   25.7731(2)
_cell_length_c                   20.6519(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.1270(10)
_cell_angle_gamma                90
_cell_volume                     6868.42(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71333
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      39.8460
_cell_measurement_theta_min      2.1460
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.561
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -6 -29 0.0490
-9 6 -22 0.0548
5 -2 26 0.0361
-18 0 10 0.0671
-9 -31 -1 0.0771
8 -31 -11 0.0481
18 -8 -11 0.0708
13 26 -2 0.0854
9 31 2 0.0903
-12 25 12 0.0769
-5 11 -25 0.0526
4 2 -29 0.0484
-16 2 -9 0.0639
-1 -16 -25 0.0607
-3 -31 15 0.0666
-13 -14 20 0.0702
4 25 -21 0.0763
10 22 14 0.0743

_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.093
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
4.0544 -5.6120 -28.7275 -0.4883 0.7043 0.5152
-8.8229 6.1185 -22.2858 -0.5487 0.7974 -0.2514
4.6611 -2.1816 26.3966 0.5677 -0.8231 -0.0172
-18.1924 -0.0977 10.0601 0.2945 0.3170 -0.9016
-9.4013 -30.9022 -1.2450 0.6861 0.7256 -0.0525
7.6008 -31.2520 -10.7390 0.4185 0.4374 0.7959
17.5087 -8.1147 -11.3966 -0.1413 -0.1556 0.9777
12.7341 26.2198 -1.5797 -0.6587 -0.6981 0.2807
8.9280 31.3926 1.6096 -0.6869 -0.7264 0.0225
-12.2367 24.9396 11.9894 -0.2347 -0.2422 -0.9414
-4.8001 10.7043 -25.0376 -0.7232 0.6835 -0.0992
4.1459 1.6040 -29.0463 -0.6511 0.6185 0.4398
-16.3452 1.6966 -8.8001 -0.1406 0.7361 -0.6621
-1.4985 -15.8325 -25.2755 -0.1705 0.9200 0.3529
-3.1364 -30.6983 15.4169 0.9946 0.0796 0.0661
-13.3927 -13.6874 20.2363 0.7745 0.0649 -0.6292
3.6758 24.8799 -21.1170 -0.9887 0.1282 0.0782
10.1858 21.7099 13.8800 -0.2315 -0.9701 0.0732

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            144867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  55.00   0.50    8.00    --    8.99  42.00-124.68   68
  2  ω      1.00  29.00   0.50    8.00    --    8.99  96.00-170.99   56
  3  ω    -38.00  17.00   0.50    8.00    --    8.99 -25.00 170.65  110
  4  ω    -28.00  46.00   0.50    8.00    --    8.99   0.00-180.00  148
  5  ω     12.00  44.00   0.50    8.00    --    8.99  77.00 -80.50   64
  6  ω    -15.00  12.00   0.50    8.00    --    8.99  19.00 150.00   54
  7  ω     16.00  55.00   0.50    8.00    --    8.99  19.00 150.00   78
  8  ω    -35.00  32.00   0.50    8.00    --    8.99 -19.00  90.00  134
  9  ω    -50.00 -21.00   0.50    8.00    --   -9.14 -58.00-118.72   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0047050000
_diffrn_orient_matrix_UB_12      -0.0215980000
_diffrn_orient_matrix_UB_13      0.0205526000
_diffrn_orient_matrix_UB_21      -0.0320473000
_diffrn_orient_matrix_UB_22      -0.0126616000
_diffrn_orient_matrix_UB_23      -0.0265677000
_diffrn_orient_matrix_UB_31      0.0444000000
_diffrn_orient_matrix_UB_32      -0.0114271000
_diffrn_orient_matrix_UB_33      -0.0094366000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22249
_reflns_number_total             26207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         26207
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+8.4942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0667
_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. Restrained distances
 W1-P1 \\sim W0-P1
 with sigma of 0.02
 W1-C52 \\sim W0-C52A
 with sigma of 0.02
 W1-C50 \\sim W0-C50A
 with sigma of 0.02
 W1-C54 \\sim W0-C54A
 with sigma of 0.02
 W1-C51 \\sim W0-C51A
 with sigma of 0.02
 W1-C53 \\sim W0-C53A
 with sigma of 0.02
 O5-C52 \\sim O5A-C52A
 with sigma of 0.02
 O1-C50 \\sim O1A-C50A
 with sigma of 0.02
 O2-C54 \\sim O2A-C54A
 with sigma of 0.02
 O3-C53 \\sim O3A-C53A
 with sigma of 0.02
 O4-C51 \\sim O4A-C51A
 with sigma of 0.02
 W1-O5 \\sim W0-O5A
 with sigma of 0.04
 W1-O1 \\sim W0-O1A
 with sigma of 0.04
 W1-O2 \\sim W0-O2A
 with sigma of 0.04
 W1-O3 \\sim W0-O3A
 with sigma of 0.04
 W1-O4 \\sim W0-O4A
 with sigma of 0.04
 P1-C52 \\sim P1-C52A
 with sigma of 0.04
 P1-C50 \\sim P1-C50A
 with sigma of 0.04
 P1-C54 \\sim P1-C54A
 with sigma of 0.04
 P1-C51 \\sim P1-C51A
 with sigma of 0.04
 P1-C53 \\sim P1-C53A
 with sigma of 0.04
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C52-C51 \\sim C52A-C51A
 with sigma of 0.04
 C52-C53 \\sim C52A-C53A
 with sigma of 0.04
 C50-C54 \\sim C50A-C54A
 with sigma of 0.04
 C50-C51 \\sim C50A-C51A
 with sigma of 0.04
 C50-C53 \\sim C50A-C53A
 with sigma of 0.04
 C54-C51 \\sim C54A-C51A
 with sigma of 0.04
 C54-C53 \\sim C54A-C53A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
W1 \\sim O5 \\sim C52 \\sim O4 \\sim C51 \\sim C53 \\sim W0 \\sim C52A \\sim
C53A \\sim O5A \\sim O4A \\sim C51A \\sim O3 \\sim O3A \\sim O1 \\sim O2 \\sim
C50 \\sim C54 \\sim O1A \\sim O2A \\sim C50A \\sim C54A: within 2.1A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.1A
4. Others
 Sof(W0)=Sof(O1A)=Sof(C52A)=Sof(O2A)=Sof(C50A)=Sof(O3A)=Sof(C54A)=Sof(C53A)=
 Sof(O5A)=Sof(O4A)=Sof(C51A)=1-FVAR(1)
 Sof(W1)=Sof(O5)=Sof(O1)=Sof(C52)=Sof(O2)=Sof(C50)=Sof(O3)=Sof(O4)=Sof(C54)=
 Sof(C51)=Sof(C53)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C33(H33), C21(H21), C36(H36), C24(H24), C42(H42), C45(H45)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C4(H4), C19(H19), C5(H5), C11(H11), C17(H17), C12(H12),
 C29(H29), C18(H18), C7(H7), C31(H31), C6(H6), C30(H30)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C43(H43A,H43B,H43C), C38(H38A,H38B,
 H38C), C35(H35A,H35B,H35C), C46(H46A,H46B,H46C), C22(H22A,H22B,H22C), C25(H25A,
 H25B,H25C), C47(H47A,H47B,H47C), C37(H37A,H37B,H37C), C23(H23A,H23B,H23C),
 C26(H26A,H26B,H26C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C)
;
_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
W2 W 0.81785(2) 0.81783(2) 0.71319(2) 0.02360(2) Uani 1 1 d . . . . .
W1 W 0.41789(2) 0.74941(2) 0.75494(2) 0.02346(5) Uani 0.929(3) 1 d D U P A 1
Co1 Co 0.77855(2) 0.63999(2) 0.73966(2) 0.01536(5) Uani 1 1 d . . . . .
P4 P 0.73656(4) 0.69563(2) 0.82334(3) 0.02062(10) Uani 1 1 d . . . . .
P2 P 0.65234(4) 0.68016(2) 0.66245(3) 0.01969(9) Uani 1 1 d . . . . .
P3 P 0.74662(4) 0.72948(2) 0.73012(3) 0.02058(10) Uani 1 1 d . . . . .
P1 P 0.52681(4) 0.67612(2) 0.72211(3) 0.02026(10) Uani 1 1 d D . . . .
P5 P 0.63909(4) 0.63036(2) 0.79267(3) 0.02097(10) Uani 1 1 d . . . . .
N2 N 0.88875(13) 0.60644(6) 0.79771(8) 0.0173(3) Uani 1 1 d . . . . .
N1 N 0.82746(13) 0.59543(7) 0.67800(8) 0.0173(3) Uani 1 1 d . . . . .
O5 O 0.6011(4) 0.8078(2) 0.8485(2) 0.0419(7) Uani 0.929(3) 1 d D U P A 1
O6 O 0.60743(17) 0.87708(8) 0.72129(13) 0.0471(5) Uani 1 1 d . . . . .
O1 O 0.2175(2) 0.69456(13) 0.67501(17) 0.0426(7) Uani 0.929(3) 1 d D U P A 1
O7 O 0.8578(2) 0.83466(10) 0.86764(11) 0.0560(6) Uani 1 1 d . . . . .
N4 N 0.39290(15) 0.63298(8) 0.61020(10) 0.0291(4) Uani 1 1 d . . . . .
O9 O 1.03281(17) 0.76380(10) 0.70192(13) 0.0531(6) Uani 1 1 d . . . . .
N3 N 0.38228(15) 0.59152(8) 0.70098(11) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.90653(15) 0.56272(7) 0.70228(10) 0.0176(3) Uani 1 1 d . . . . .
C27 C 0.90603(16) 0.61245(8) 0.86800(10) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.94216(15) 0.56989(7) 0.77127(9) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.94981(15) 0.52061(8) 0.66731(10) 0.0192(3) Uani 1 1 d . . . . .
C15 C 0.77600(15) 0.58859(8) 0.61105(10) 0.0191(3) Uani 1 1 d . . . . .
C28 C 0.96533(17) 0.65511(9) 0.89689(11) 0.0257(4) Uani 1 1 d . . . . .
C3 C 1.02687(16) 0.53769(8) 0.80600(10) 0.0197(4) Uani 1 1 d . . . . .
C9 C 1.01037(17) 0.48229(8) 0.70569(11) 0.0223(4) Uani 1 1 d . . . . .
C58 C 0.9557(2) 0.78267(10) 0.70643(14) 0.0331(5) Uani 1 1 d . . . . .
O8 O 0.9242(2) 0.92505(8) 0.69982(15) 0.0591(7) Uani 1 1 d . . . . .
C8 C 1.05306(17) 0.49187(8) 0.77470(11) 0.0224(4) Uani 1 1 d . . . . .
C39 C 0.43360(16) 0.62988(9) 0.67522(11) 0.0245(4) Uani 1 1 d . . . . .
C20 C 0.80106(17) 0.62190(9) 0.56189(10) 0.0232(4) Uani 1 1 d . . . . .
C52 C 0.5396(2) 0.78643(11) 0.81355(15) 0.0297(5) Uani 0.929(3) 1 d D U P A 1
C16 C 0.70399(17) 0.54802(9) 0.59583(10) 0.0227(4) Uani 1 1 d . . . . .
C10 C 1.0355(2) 0.43622(9) 0.67520(13) 0.0297(5) Uani 1 1 d . . . . .
H10 H 1.069523 0.409054 0.701679 0.036 Uiso 1 1 calc R U . . .
O2 O 0.3793(3) 0.69244(14) 0.88498(16) 0.0570(10) Uani 0.929(3) 1 d D U P A 1
O10 O 0.7306(2) 0.81681(12) 0.55946(12) 0.0691(8) Uani 1 1 d . . . . .
C32 C 0.86775(18) 0.57446(9) 0.90637(10) 0.0254(4) Uani 1 1 d . . . . .
C33 C 1.00843(17) 0.69557(9) 0.85570(12) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.952946 0.703761 0.817290 0.032 Uiso 1 1 calc R U . . .
C50 C 0.2903(2) 0.71434(12) 0.70293(15) 0.0304(6) Uani 0.929(3) 1 d D U P A 1
C55 C 0.6813(2) 0.85481(9) 0.71838(14) 0.0332(5) Uani 1 1 d . . . . .
C13 C 0.93340(17) 0.51413(9) 0.59803(11) 0.0234(4) Uani 1 1 d . . . . .
H13 H 0.900155 0.540963 0.570585 0.028 Uiso 1 1 calc R U . . .
C59 C 0.7648(2) 0.81507(11) 0.61420(15) 0.0392(6) Uani 1 1 d . . . . .
C57 C 0.8839(2) 0.88603(10) 0.70377(16) 0.0384(6) Uani 1 1 d . . . . .
C21 C 0.6685(2) 0.51456(10) 0.64811(12) 0.0303(5) Uani 1 1 d . . . . .
H21 H 0.689169 0.532457 0.691394 0.036 Uiso 1 1 calc R U . . .
C56 C 0.8487(2) 0.82655(10) 0.81246(15) 0.0370(6) Uani 1 1 d . . . . .
O3 O 0.2699(3) 0.83887(13) 0.7845(2) 0.0727(13) Uani 0.929(3) 1 d D U P A 1
C36 C 0.80199(19) 0.52862(9) 0.87877(11) 0.0279(4) Uani 1 1 d . . . . .
H36 H 0.783353 0.532881 0.829993 0.034 Uiso 1 1 calc R U . . .
O4 O 0.4679(3) 0.80393(13) 0.62536(15) 0.0706(10) Uani 0.929(3) 1 d D U P A 1
C40 C 0.31043(18) 0.56929(10) 0.65099(15) 0.0344(5) Uani 1 1 d . . . . .
C4 C 1.08388(17) 0.54918(9) 0.86921(11) 0.0239(4) Uani 1 1 d . . . . .
H4 H 1.069829 0.580482 0.890295 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8773(2) 0.66633(9) 0.57880(12) 0.0285(5) Uani 1 1 d . . . . .
H24 H 0.868616 0.680121 0.622775 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7576(2) 0.61108(10) 0.49653(11) 0.0298(5) Uani 1 1 d . . . . .
H19 H 0.773530 0.632901 0.462581 0.036 Uiso 1 1 calc R U . . .
C5 C 1.15925(19) 0.51615(10) 0.90097(11) 0.0297(5) Uani 1 1 d . . . . .
H5 H 1.197197 0.525218 0.942966 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0120(2) 0.42955(9) 0.60818(13) 0.0323(5) Uani 1 1 d . . . . .
H11 H 1.028090 0.397898 0.588621 0.039 Uiso 1 1 calc R U . . .
C34 C 1.1029(2) 0.67551(10) 0.82834(16) 0.0373(6) Uani 1 1 d . . . . .
H34A H 1.157437 0.665258 0.864862 0.056 Uiso 1 1 calc R U . . .
H34B H 1.128916 0.703030 0.802814 0.056 Uiso 1 1 calc R U . . .
H34C H 1.082510 0.645476 0.799900 0.056 Uiso 1 1 calc R U . . .
C17 C 0.66428(19) 0.53858(10) 0.52937(12) 0.0295(5) Uani 1 1 d . . . . .
H17 H 0.617435 0.510597 0.517834 0.035 Uiso 1 1 calc R U . . .
C42 C 0.39403(18) 0.58070(9) 0.77319(13) 0.0297(5) Uani 1 1 d . . . . .
H42 H 0.441843 0.607776 0.796141 0.036 Uiso 1 1 calc R U . . .
C44 C 0.2914(2) 0.58718(12) 0.79675(16) 0.0399(6) Uani 1 1 d . . . . .
H44A H 0.247468 0.556893 0.783503 0.060 Uiso 1 1 calc R U . . .
H44B H 0.256568 0.618538 0.777168 0.060 Uiso 1 1 calc R U . . .
H44C H 0.303930 0.590286 0.844791 0.060 Uiso 1 1 calc R U . . .
C54 C 0.3933(2) 0.71244(13) 0.83797(15) 0.0355(6) Uani 0.929(3) 1 d D U P A 1
C12 C 0.96460(18) 0.46979(9) 0.56960(12) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.953453 0.466783 0.523039 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4242(2) 0.67168(11) 0.56408(12) 0.0333(5) Uani 1 1 d . . . . .
H45 H 0.471374 0.696747 0.591671 0.040 Uiso 1 1 calc R U . . .
C51 C 0.4481(3) 0.78572(13) 0.67196(17) 0.0448(8) Uani 0.929(3) 1 d D U P A 1
C29 C 0.9878(2) 0.65728(11) 0.96546(12) 0.0352(6) Uani 1 1 d . . . . .
H29 H 1.026716 0.685676 0.986221 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6919(2) 0.56914(11) 0.48025(11) 0.0330(5) Uani 1 1 d . . . . .
H18 H 0.665808 0.561442 0.435402 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4454(2) 0.52863(10) 0.79093(16) 0.0399(6) Uani 1 1 d . . . . .
H43A H 0.448545 0.521977 0.837955 0.060 Uiso 1 1 calc R U . . .
H43B H 0.515804 0.529072 0.780962 0.060 Uiso 1 1 calc R U . . .
H43C H 0.405109 0.501199 0.765315 0.060 Uiso 1 1 calc R U . . .
C7 C 1.1285(2) 0.45835(10) 0.80967(13) 0.0339(5) Uani 1 1 d . . . . .
H7 H 1.144297 0.426894 0.789569 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8597(2) 0.47673(10) 0.89325(14) 0.0348(5) Uani 1 1 d . . . . .
H38A H 0.922497 0.476988 0.873594 0.052 Uiso 1 1 calc R U . . .
H38B H 0.814578 0.448195 0.874453 0.052 Uiso 1 1 calc R U . . .
H38C H 0.878699 0.471970 0.940933 0.052 Uiso 1 1 calc R U . . .
C41 C 0.31730(19) 0.59495(11) 0.59513(14) 0.0368(6) Uani 1 1 d . . . . .
C53 C 0.3244(2) 0.80639(12) 0.7747(2) 0.0460(8) Uani 0.929(3) 1 d D U P A 1
C35 C 1.0377(3) 0.74608(10) 0.89247(16) 0.0438(7) Uani 1 1 d . . . . .
H35A H 0.977645 0.759575 0.909404 0.066 Uiso 1 1 calc R U . . .
H35B H 1.059788 0.771517 0.862462 0.066 Uiso 1 1 calc R U . . .
H35C H 1.094628 0.739685 0.929221 0.066 Uiso 1 1 calc R U . . .
C46 C 0.4881(2) 0.64617(13) 0.51831(13) 0.0425(7) Uani 1 1 d . . . . .
H46A H 0.443808 0.623065 0.487814 0.064 Uiso 1 1 calc R U . . .
H46B H 0.544356 0.626026 0.544246 0.064 Uiso 1 1 calc R U . . .
H46C H 0.517531 0.672949 0.493347 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5506(2) 0.50851(13) 0.63552(19) 0.0498(8) Uani 1 1 d . . . . .
H22A H 0.518140 0.542836 0.629767 0.075 Uiso 1 1 calc R U . . .
H22B H 0.529278 0.490985 0.673071 0.075 Uiso 1 1 calc R U . . .
H22C H 0.528967 0.487839 0.595645 0.075 Uiso 1 1 calc R U . . .
C25 C 0.9896(2) 0.64806(12) 0.58439(16) 0.0406(6) Uani 1 1 d . . . . .
H25A H 0.998637 0.631085 0.543318 0.061 Uiso 1 1 calc R U . . .
H25B H 1.005820 0.623413 0.620885 0.061 Uiso 1 1 calc R U . . .
H25C H 1.036201 0.677983 0.592549 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8950(2) 0.57869(11) 0.97504(12) 0.0367(6) Uani 1 1 d . . . . .
H31 H 0.871457 0.553087 1.002069 0.044 Uiso 1 1 calc R U . . .
C6 C 1.1797(2) 0.46986(11) 0.87183(13) 0.0374(6) Uani 1 1 d . . . . .
H6 H 1.228883 0.446218 0.894692 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3328(2) 0.70343(14) 0.52870(15) 0.0455(7) Uani 1 1 d . . . . .
H47A H 0.358635 0.733263 0.507011 0.068 Uiso 1 1 calc R U . . .
H47B H 0.291170 0.715692 0.560694 0.068 Uiso 1 1 calc R U . . .
H47C H 0.289800 0.681694 0.495703 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7009(2) 0.52593(11) 0.90732(13) 0.0366(6) Uani 1 1 d . . . . .
H37A H 0.717603 0.518989 0.954663 0.055 Uiso 1 1 calc R U . . .
H37B H 0.656921 0.498033 0.885575 0.055 Uiso 1 1 calc R U . . .
H37C H 0.664069 0.559073 0.899867 0.055 Uiso 1 1 calc R U . . .
C30 C 0.9546(3) 0.61886(12) 1.00392(12) 0.0427(7) Uani 1 1 d . . . . .
H30 H 0.973251 0.620409 1.050456 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7164(2) 0.46065(13) 0.6541(2) 0.0582(10) Uani 1 1 d . . . . .
H23A H 0.696424 0.442028 0.612442 0.087 Uiso 1 1 calc R U . . .
H23B H 0.691517 0.441555 0.689322 0.087 Uiso 1 1 calc R U . . .
H23C H 0.792027 0.463629 0.664460 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8568(3) 0.71106(12) 0.52950(17) 0.0474(7) Uani 1 1 d . . . . .
H26A H 0.897511 0.741388 0.547131 0.071 Uiso 1 1 calc R U . . .
H26B H 0.782895 0.719857 0.521932 0.071 Uiso 1 1 calc R U . . .
H26C H 0.876788 0.700575 0.487870 0.071 Uiso 1 1 calc R U . . .
C49 C 0.2388(2) 0.52579(13) 0.6594(2) 0.0530(9) Uani 1 1 d . . . . .
H49A H 0.277345 0.498417 0.686138 0.080 Uiso 1 1 calc R U . . .
H49B H 0.208590 0.511738 0.616152 0.080 Uiso 1 1 calc R U . . .
H49C H 0.183304 0.538637 0.681362 0.080 Uiso 1 1 calc R U . . .
C48 C 0.2530(2) 0.58690(15) 0.52860(17) 0.0519(8) Uani 1 1 d . . . . .
H48A H 0.195929 0.611976 0.521788 0.078 Uiso 1 1 calc R U . . .
H48B H 0.224834 0.551594 0.525544 0.078 Uiso 1 1 calc R U . . .
H48C H 0.296141 0.591861 0.494844 0.078 Uiso 1 1 calc R U . . .
W0 W 0.4299(4) 0.75175(15) 0.7774(6) 0.0454(10) Uani 0.071(3) 1 d D U P A 2
O1A O 0.242(3) 0.6917(17) 0.690(2) 0.041(6) Uani 0.071(3) 1 d D U P A 2
C52A C 0.561(2) 0.7838(14) 0.8277(19) 0.039(4) Uani 0.071(3) 1 d D U P A 2
O2A O 0.359(4) 0.7046(19) 0.8965(19) 0.049(6) Uani 0.071(3) 1 d D U P A 2
C50A C 0.3003(18) 0.7183(14) 0.7226(18) 0.036(3) Uani 0.071(3) 1 d D U P A 2
O3A O 0.284(3) 0.8362(17) 0.817(2) 0.051(6) Uani 0.071(3) 1 d D U P A 2
C54A C 0.411(3) 0.7091(13) 0.8558(14) 0.045(4) Uani 0.071(3) 1 d D U P A 2
C53A C 0.339(2) 0.8060(11) 0.803(2) 0.046(4) Uani 0.071(3) 1 d D U P A 2
O5A O 0.611(4) 0.812(2) 0.862(3) 0.036(6) Uani 0.071(3) 1 d D U P A 2
O4A O 0.430(3) 0.8221(12) 0.6457(13) 0.044(5) Uani 0.071(3) 1 d D U P A 2
C51A C 0.444(3) 0.7939(12) 0.6924(14) 0.042(3) Uani 0.071(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 P3 2.5088(5) . ?
W2 C58 2.048(3) . ?
W2 C55 2.047(3) . ?
W2 C59 2.042(3) . ?
W2 C57 1.984(3) . ?
W2 C56 2.031(3) . ?
W1 P1 2.5310(6) . ?
W1 C52 2.060(3) . ?
W1 C50 2.034(3) . ?
W1 C54 2.036(3) . ?
W1 C51 2.051(4) . ?
W1 C53 2.001(3) . ?
Co1 P4 2.3834(6) . ?
Co1 P2 2.3288(6) . ?
Co1 P3 2.3460(6) . ?
Co1 P5 2.3035(6) . ?
Co1 N2 1.9138(17) . ?
Co1 N1 1.9076(17) . ?
P4 P3 2.1387(8) . ?
P4 P5 2.1399(8) . ?
P2 P3 2.1186(8) . ?
P2 P1 2.2248(8) . ?
P1 P5 2.2196(8) . ?
P1 C39 1.853(2) . ?
P1 W0 2.688(5) . ?
N2 C27 1.438(2) . ?
N2 C2 1.345(2) . ?
N1 C1 1.362(3) . ?
N1 C15 1.439(2) . ?
O5 C52 1.127(4) . ?
O6 C55 1.136(3) . ?
O1 C50 1.144(4) . ?
O7 C56 1.144(4) . ?
N4 C39 1.357(3) . ?
N4 C45 1.486(3) . ?
N4 C41 1.390(3) . ?
O9 C58 1.140(3) . ?
N3 C39 1.356(3) . ?
N3 C40 1.392(3) . ?
N3 C42 1.498(3) . ?
C1 C2 1.431(3) . ?
C1 C14 1.472(3) . ?
C27 C28 1.416(3) . ?
C27 C32 1.407(3) . ?
C2 C3 1.468(3) . ?
C14 C9 1.419(3) . ?
C14 C13 1.419(3) . ?
C15 C20 1.412(3) . ?
C15 C16 1.407(3) . ?
C28 C33 1.516(4) . ?
C28 C29 1.396(3) . ?
C3 C8 1.417(3) . ?
C3 C4 1.417(3) . ?
C9 C8 1.458(3) . ?
C9 C10 1.410(3) . ?
O8 C57 1.145(3) . ?
C8 C7 1.413(3) . ?
C20 C24 1.519(3) . ?
C20 C19 1.398(3) . ?
C16 C21 1.517(3) . ?
C16 C17 1.401(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
O2 C54 1.142(4) . ?
O10 C59 1.141(4) . ?
C32 C36 1.513(3) . ?
C32 C31 1.404(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.538(3) . ?
C33 C35 1.522(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.529(4) . ?
C21 C23 1.521(4) . ?
O3 C53 1.141(4) . ?
C36 H36 1.0000 . ?
C36 C38 1.540(3) . ?
C36 C37 1.544(3) . ?
O4 C51 1.141(4) . ?
C40 C41 1.346(4) . ?
C40 C49 1.492(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.531(4) . ?
C24 C26 1.530(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C42 H42 1.0000 . ?
C42 C44 1.518(3) . ?
C42 C43 1.517(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C12 H12 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.519(4) . ?
C45 C47 1.527(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C18 H18 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.372(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C48 1.495(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.369(4) . ?
C6 H6 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C30 H30 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
W0 C52A 2.024(16) . ?
W0 C50A 2.058(16) . ?
W0 C54A 2.010(16) . ?
W0 C53A 1.964(14) . ?
W0 C51A 2.099(15) . ?
O1A C50A 1.153(18) . ?
C52A O5A 1.141(18) . ?
O2A C54A 1.172(18) . ?
O3A C53A 1.138(17) . ?
O4A C51A 1.196(17) . ?

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
C58 W2 P3 87.84(7) . . ?
C55 W2 P3 93.73(7) . . ?
C55 W2 C58 178.29(10) . . ?
C59 W2 P3 92.20(9) . . ?
C59 W2 C58 93.76(11) . . ?
C59 W2 C55 85.51(11) . . ?
C57 W2 P3 175.79(9) . . ?
C57 W2 C58 88.83(11) . . ?
C57 W2 C55 89.62(11) . . ?
C57 W2 C59 90.60(13) . . ?
C57 W2 C56 89.31(12) . . ?
C56 W2 P3 88.44(8) . . ?
C56 W2 C58 95.52(11) . . ?
C56 W2 C55 85.21(11) . . ?
C56 W2 C59 170.71(11) . . ?
C52 W1 P1 95.04(8) . . ?
C50 W1 P1 88.69(8) . . ?
C50 W1 C52 175.15(12) . . ?
C50 W1 C54 89.96(12) . . ?
C50 W1 C51 91.32(13) . . ?
C54 W1 P1 93.25(10) . . ?
C54 W1 C52 86.74(12) . . ?
C54 W1 C51 177.94(14) . . ?
C51 W1 P1 85.18(11) . . ?
C51 W1 C52 92.08(13) . . ?
C53 W1 P1 175.73(11) . . ?
C53 W1 C52 88.83(13) . . ?
C53 W1 C50 87.55(13) . . ?
C53 W1 C54 88.76(16) . . ?
C53 W1 C51 92.90(17) . . ?
P2 Co1 P4 90.12(2) . . ?
P2 Co1 P3 53.89(2) . . ?
P3 Co1 P4 53.77(2) . . ?
P5 Co1 P4 54.30(2) . . ?
P5 Co1 P2 81.12(2) . . ?
P5 Co1 P3 90.06(2) . . ?
N2 Co1 P4 93.60(5) . . ?
N2 Co1 P2 175.44(5) . . ?
N2 Co1 P3 126.92(5) . . ?
N2 Co1 P5 103.20(5) . . ?
N1 Co1 P4 173.66(5) . . ?
N1 Co1 P2 95.29(5) . . ?
N1 Co1 P3 127.72(5) . . ?
N1 Co1 P5 129.82(5) . . ?
N1 Co1 N2 80.84(7) . . ?
P3 P4 Co1 62.22(2) . . ?
P3 P4 P5 100.50(3) . . ?
P5 P4 Co1 60.95(2) . . ?
P3 P2 Co1 63.47(2) . . ?
P3 P2 P1 93.74(3) . . ?
P1 P2 Co1 96.06(2) . . ?
Co1 P3 W2 147.00(3) . . ?
P4 P3 W2 125.38(3) . . ?
P4 P3 Co1 64.01(2) . . ?
P2 P3 W2 129.86(3) . . ?
P2 P3 Co1 62.64(2) . . ?
P2 P3 P4 103.17(3) . . ?
P2 P1 W1 128.35(3) . . ?
P2 P1 W0 130.69(11) . . ?
P5 P1 W1 124.12(3) . . ?
P5 P1 P2 85.34(3) . . ?
P5 P1 W0 114.5(2) . . ?
C39 P1 W1 105.59(7) . . ?
C39 P1 P2 102.98(8) . . ?
C39 P1 P5 107.55(8) . . ?
C39 P1 W0 111.77(16) . . ?
P4 P5 Co1 64.75(2) . . ?
P4 P5 P1 93.96(3) . . ?
P1 P5 Co1 96.94(3) . . ?
C27 N2 Co1 123.46(13) . . ?
C2 N2 Co1 116.84(13) . . ?
C2 N2 C27 118.97(16) . . ?
C1 N1 Co1 116.77(13) . . ?
C1 N1 C15 118.43(16) . . ?
C15 N1 Co1 124.02(13) . . ?
C39 N4 C45 124.7(2) . . ?
C39 N4 C41 108.7(2) . . ?
C41 N4 C45 126.6(2) . . ?
C39 N3 C40 109.1(2) . . ?
C39 N3 C42 123.70(19) . . ?
C40 N3 C42 126.8(2) . . ?
N1 C1 C2 112.38(17) . . ?
N1 C1 C14 127.60(18) . . ?
C2 C1 C14 119.83(18) . . ?
C28 C27 N2 119.11(19) . . ?
C32 C27 N2 119.03(19) . . ?
C32 C27 C28 121.79(19) . . ?
N2 C2 C1 113.11(17) . . ?
N2 C2 C3 126.89(18) . . ?
C1 C2 C3 119.98(17) . . ?
C9 C14 C1 117.74(18) . . ?
C9 C14 C13 116.89(18) . . ?
C13 C14 C1 125.35(19) . . ?
C20 C15 N1 119.18(18) . . ?
C16 C15 N1 119.25(18) . . ?
C16 C15 C20 121.55(19) . . ?
C27 C28 C33 121.90(19) . . ?
C29 C28 C27 117.4(2) . . ?
C29 C28 C33 120.6(2) . . ?
C8 C3 C2 118.12(18) . . ?
C4 C3 C2 124.26(18) . . ?
C4 C3 C8 117.62(19) . . ?
C14 C9 C8 120.61(18) . . ?
C10 C9 C14 119.2(2) . . ?
C10 C9 C8 120.0(2) . . ?
O9 C58 W2 178.7(3) . . ?
C3 C8 C9 120.33(19) . . ?
C7 C8 C3 118.7(2) . . ?
C7 C8 C9 120.7(2) . . ?
N4 C39 P1 125.98(17) . . ?
N3 C39 P1 126.21(18) . . ?
N3 C39 N4 107.2(2) . . ?
C15 C20 C24 121.31(19) . . ?
C19 C20 C15 117.8(2) . . ?
C19 C20 C24 120.8(2) . . ?
O5 C52 W1 174.8(4) . . ?
C15 C16 C21 122.75(19) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C21 119.4(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C27 C32 C36 124.56(19) . . ?
C31 C32 C27 117.5(2) . . ?
C31 C32 C36 117.9(2) . . ?
C28 C33 H33 107.4 . . ?
C28 C33 C34 112.24(19) . . ?
C28 C33 C35 113.2(2) . . ?
C34 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C35 C33 C34 108.8(2) . . ?
O1 C50 W1 178.4(3) . . ?
O6 C55 W2 177.4(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13 119.2 . . ?
O10 C59 W2 174.7(3) . . ?
O8 C57 W2 178.1(3) . . ?
C16 C21 H21 107.8 . . ?
C16 C21 C22 111.3(2) . . ?
C16 C21 C23 113.8(2) . . ?
C22 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C23 C21 C22 108.1(2) . . ?
O7 C56 W2 173.2(3) . . ?
C32 C36 H36 108.4 . . ?
C32 C36 C38 112.2(2) . . ?
C32 C36 C37 111.2(2) . . ?
C38 C36 H36 108.4 . . ?
C38 C36 C37 108.2(2) . . ?
C37 C36 H36 108.4 . . ?
N3 C40 C49 125.5(3) . . ?
C41 C40 N3 107.1(2) . . ?
C41 C40 C49 127.4(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C20 C24 H24 107.6 . . ?
C20 C24 C25 111.7(2) . . ?
C20 C24 C26 112.5(2) . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C26 C24 C25 109.6(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 H19 119.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
N3 C42 H42 106.7 . . ?
N3 C42 C44 110.9(2) . . ?
N3 C42 C43 111.6(2) . . ?
C44 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
C43 C42 C44 113.6(2) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C54 W1 178.9(3) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N4 C45 H45 106.3 . . ?
N4 C45 C46 110.7(2) . . ?
N4 C45 C47 112.6(2) . . ?
C46 C45 H45 106.3 . . ?
C46 C45 C47 114.0(2) . . ?
C47 C45 H45 106.3 . . ?
O4 C51 W1 176.7(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 122.0(2) . . ?
C6 C7 H7 119.0 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C41 C48 124.6(3) . . ?
C40 C41 N4 107.9(2) . . ?
C40 C41 C48 127.4(3) . . ?
O3 C53 W1 178.4(4) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6 120.2 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52A W0 P1 95.3(10) . . ?
C52A W0 C50A 177.3(14) . . ?
C52A W0 C51A 91.5(13) . . ?
C50A W0 P1 82.5(9) . . ?
C50A W0 C51A 86.7(12) . . ?
C54A W0 P1 94.6(10) . . ?
C54A W0 C52A 91.4(13) . . ?
C54A W0 C50A 90.3(13) . . ?
C54A W0 C51A 177.0(14) . . ?
C53A W0 P1 169.1(12) . . ?
C53A W0 C52A 94.2(12) . . ?
C53A W0 C50A 87.9(12) . . ?
C53A W0 C54A 90.5(12) . . ?
C53A W0 C51A 90.0(12) . . ?
C51A W0 P1 84.4(10) . . ?
O5A C52A W0 157(4) . . ?
O1A C50A W0 166(4) . . ?
O2A C54A W0 143(3) . . ?
O3A C53A W0 178(4) . . ?
O4A C51A W0 165(3) . . ?

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
W1 P1 C39 N4 84.2(2) . . . . ?
W1 P1 C39 N3 -85.4(2) . . . . ?
Co1 N2 C27 C28 -85.5(2) . . . . ?
Co1 N2 C27 C32 97.5(2) . . . . ?
Co1 N2 C2 C1 0.5(2) . . . . ?
Co1 N2 C2 C3 -177.60(16) . . . . ?
Co1 N1 C1 C2 -2.7(2) . . . . ?
Co1 N1 C1 C14 172.13(15) . . . . ?
Co1 N1 C15 C20 89.1(2) . . . . ?
Co1 N1 C15 C16 -92.6(2) . . . . ?
P2 P1 C39 N4 -52.3(2) . . . . ?
P2 P1 C39 N3 138.07(19) . . . . ?
P5 P1 C39 N4 -141.46(19) . . . . ?
P5 P1 C39 N3 48.9(2) . . . . ?
N2 C27 C28 C33 1.9(3) . . . . ?
N2 C27 C28 C29 -174.7(2) . . . . ?
N2 C27 C32 C36 -4.5(3) . . . . ?
N2 C27 C32 C31 173.6(2) . . . . ?
N2 C2 C3 C8 162.0(2) . . . . ?
N2 C2 C3 C4 -17.5(3) . . . . ?
N1 C1 C2 N2 1.4(2) . . . . ?
N1 C1 C2 C3 179.65(17) . . . . ?
N1 C1 C14 C9 -162.25(19) . . . . ?
N1 C1 C14 C13 15.7(3) . . . . ?
N1 C15 C20 C24 -3.0(3) . . . . ?
N1 C15 C20 C19 173.7(2) . . . . ?
N1 C15 C16 C21 7.2(3) . . . . ?
N1 C15 C16 C17 -172.7(2) . . . . ?
N3 C40 C41 N4 0.0(3) . . . . ?
N3 C40 C41 C48 -177.3(3) . . . . ?
C1 N1 C15 C20 -101.3(2) . . . . ?
C1 N1 C15 C16 77.0(2) . . . . ?
C1 C2 C3 C8 -16.0(3) . . . . ?
C1 C2 C3 C4 164.5(2) . . . . ?
C1 C14 C9 C8 -17.4(3) . . . . ?
C1 C14 C9 C10 167.32(19) . . . . ?
C1 C14 C13 C12 -170.8(2) . . . . ?
C27 N2 C2 C1 171.07(17) . . . . ?
C27 N2 C2 C3 -7.0(3) . . . . ?
C27 C28 C33 C34 -75.4(3) . . . . ?
C27 C28 C33 C35 161.0(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C32 C36 C38 112.2(2) . . . . ?
C27 C32 C36 C37 -126.5(2) . . . . ?
C27 C32 C31 C30 1.4(4) . . . . ?
C2 N2 C27 C28 104.6(2) . . . . ?
C2 N2 C27 C32 -72.4(3) . . . . ?
C2 C1 C14 C9 12.3(3) . . . . ?
C2 C1 C14 C13 -169.80(19) . . . . ?
C2 C3 C8 C9 11.1(3) . . . . ?
C2 C3 C8 C7 -174.9(2) . . . . ?
C2 C3 C4 C5 176.6(2) . . . . ?
C14 C1 C2 N2 -173.90(17) . . . . ?
C14 C1 C2 C3 4.4(3) . . . . ?
C14 C9 C8 C3 5.8(3) . . . . ?
C14 C9 C8 C7 -168.2(2) . . . . ?
C14 C9 C10 C11 6.8(3) . . . . ?
C14 C13 C12 C11 0.9(3) . . . . ?
C15 N1 C1 C2 -173.00(17) . . . . ?
C15 N1 C1 C14 1.9(3) . . . . ?
C15 C20 C24 C25 83.4(3) . . . . ?
C15 C20 C24 C26 -152.8(2) . . . . ?
C15 C20 C19 C18 0.2(4) . . . . ?
C15 C16 C21 C22 133.1(2) . . . . ?
C15 C16 C21 C23 -104.4(3) . . . . ?
C15 C16 C17 C18 -2.2(4) . . . . ?
C28 C27 C32 C36 178.6(2) . . . . ?
C28 C27 C32 C31 -3.3(3) . . . . ?
C28 C29 C30 C31 -2.6(4) . . . . ?
C3 C8 C7 C6 -2.5(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C9 C14 C13 C12 7.2(3) . . . . ?
C9 C8 C7 C6 171.5(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C8 C3 C4 C5 -2.8(3) . . . . ?
C8 C9 C10 C11 -168.6(2) . . . . ?
C8 C7 C6 C5 -1.6(4) . . . . ?
C39 N4 C45 C46 107.0(3) . . . . ?
C39 N4 C45 C47 -124.1(3) . . . . ?
C39 N4 C41 C40 1.1(3) . . . . ?
C39 N4 C41 C48 178.4(3) . . . . ?
C39 N3 C40 C41 -1.0(3) . . . . ?
C39 N3 C40 C49 180.0(3) . . . . ?
C39 N3 C42 C44 119.0(2) . . . . ?
C39 N3 C42 C43 -113.3(3) . . . . ?
C20 C15 C16 C21 -174.6(2) . . . . ?
C20 C15 C16 C17 5.6(3) . . . . ?
C20 C19 C18 C17 3.1(4) . . . . ?
C16 C15 C20 C24 178.7(2) . . . . ?
C16 C15 C20 C19 -4.5(3) . . . . ?
C16 C17 C18 C19 -2.0(4) . . . . ?
C10 C9 C8 C3 -179.0(2) . . . . ?
C10 C9 C8 C7 7.1(3) . . . . ?
C10 C11 C12 C13 -5.4(4) . . . . ?
C32 C27 C28 C33 178.8(2) . . . . ?
C32 C27 C28 C29 2.2(3) . . . . ?
C32 C31 C30 C29 1.4(4) . . . . ?
C33 C28 C29 C30 -175.9(2) . . . . ?
C13 C14 C9 C8 164.49(19) . . . . ?
C13 C14 C9 C10 -10.8(3) . . . . ?
C21 C16 C17 C18 177.9(2) . . . . ?
C36 C32 C31 C30 179.7(3) . . . . ?
C40 N3 C39 P1 172.93(17) . . . . ?
C40 N3 C39 N4 1.7(3) . . . . ?
C40 N3 C42 C44 -52.7(3) . . . . ?
C40 N3 C42 C43 75.0(3) . . . . ?
C4 C3 C8 C9 -169.4(2) . . . . ?
C4 C3 C8 C7 4.6(3) . . . . ?
C4 C5 C6 C7 3.5(4) . . . . ?
C24 C20 C19 C18 176.9(2) . . . . ?
C19 C20 C24 C25 -93.2(3) . . . . ?
C19 C20 C24 C26 30.6(3) . . . . ?
C17 C16 C21 C22 -47.0(3) . . . . ?
C17 C16 C21 C23 75.5(3) . . . . ?
C42 N3 C39 P1 0.0(3) . . . . ?
C42 N3 C39 N4 -171.3(2) . . . . ?
C42 N3 C40 C41 171.7(2) . . . . ?
C42 N3 C40 C49 -7.3(4) . . . . ?
C45 N4 C39 P1 6.0(3) . . . . ?
C45 N4 C39 N3 177.3(2) . . . . ?
C45 N4 C41 C40 -177.9(2) . . . . ?
C45 N4 C41 C48 -0.6(4) . . . . ?
C29 C28 C33 C34 101.1(3) . . . . ?
C29 C28 C33 C35 -22.5(3) . . . . ?
C41 N4 C39 P1 -172.98(18) . . . . ?
C41 N4 C39 N3 -1.7(3) . . . . ?
C41 N4 C45 C46 -74.1(3) . . . . ?
C41 N4 C45 C47 54.8(3) . . . . ?
C31 C32 C36 C38 -65.9(3) . . . . ?
C31 C32 C36 C37 55.4(3) . . . . ?
C49 C40 C41 N4 178.9(3) . . . . ?
C49 C40 C41 C48 1.7(5) . . . . ?
W0 P1 C39 N4 92.0(3) . . . . ?
W0 P1 C39 N3 -77.6(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 188 electrons were 
found in a volume of 656Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C6H14] per formula unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 302.2 94.2 '2 hexane'
2 -0.081 0.106 0.170 13.0 0.0 ?
3 0.081 0.894 0.830 13.0 0.0 ?
4 0.500 0.500 0.000 302.2 94.2 '2 hexane'
5 0.419 0.394 0.670 13.0 0.0 ?
6 0.581 0.606 0.330 13.0 0.0 ?

_smtbx_masks_void_probe_radius   1.4
_smtbx_masks_void_truncation_radius 1.0
_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 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.911
_exptl_crystal_recrystallization_method 
'slow-diffusion of n hexane into a saturated toluene solution'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sh122_op
_database_code_depnum_ccdc_archive 'CCDC 2392194'
loop_
_audit_author_name
_audit_author_address
'Sebastian Hauer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.15 svn.r17d2718d for OlexSys, GUI svn.r6815)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[(Ar*BIAN)Co(η4-P5N(iPr)2)]'
_chemical_formula_moiety         'C94 H96 Co N4 P5'
_chemical_formula_sum            'C94 H96 Co N4 P5'
_chemical_formula_weight         1495.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C94 H96 Co N4 P5'
_chemical_oxdiff_usercomment     'from n-hexane'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0169 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.4407 3.6202 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0292 0.0181 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2837 0.4342 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   30.9069(4)
_cell_length_b                   19.5965(3)
_cell_length_c                   13.02160(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7886.76(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15549
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      72.4810
_cell_measurement_theta_min      2.2210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 7 1 0.0267
-11 -10 -1 0.0515
-3 2 -8 0.1206
16 -8 0 0.0181
-18 -5 0 0.0440
18 6 0 0.0178
-14 8 -3 0.0540
-5 12 -1 0.0197
4 12 0 0.0079
-4 1 8 0.0688

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.051
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
-16.1480 7.4399 0.8615 -0.9499 -0.1278 0.2854
-11.4319 -10.2523 -1.3592 0.1318 -0.9856 -0.1055
-2.8589 2.2962 -8.2233 -0.3963 -0.0489 -0.9168
16.1692 -7.5283 -0.1897 0.9694 0.1301 -0.2081
-18.1038 -5.4730 0.2786 -0.3268 -0.9297 0.1699
18.0202 5.5792 0.3006 0.3302 0.9385 -0.1013
-14.2363 7.7860 -2.9517 -0.9817 -0.0795 -0.1730
-4.7098 12.2768 -0.9872 -0.8534 0.5212 -0.0091
4.4318 12.4065 -0.1157 -0.5238 0.8518 0.0092
-3.8788 0.8444 8.2717 -0.0084 -0.0054 1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30252
_diffrn_reflns_point_group_measured_fraction_full 0.792
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.065
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -49.00   0.50    7.00    --  -64.19 127.00  -7.00   88
  2  ω   -107.00 -46.00   0.50    7.00    --  -64.19 -15.00 120.00  122
  3  ω    -80.00 -27.00   0.50    7.00    --  -70.22 113.00  90.00  106
  4  ω   -107.00 -61.00   0.50    7.00    --  -70.22-145.00 107.00   92
  5  ω     31.00 104.00   0.50    7.00    --   62.52  15.00  90.00  146
  6  ω   -108.00 -34.00   0.50    7.00    --  -70.22   0.00 -90.00  148
  7  ω     34.00 103.00   0.50    7.00    --   75.28-125.00  30.00  138
  8  ω     47.00  84.00   0.50    7.00    --   75.28 -95.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348396000
_diffrn_orient_matrix_UB_12      -0.0544696000
_diffrn_orient_matrix_UB_13      0.0208761000
_diffrn_orient_matrix_UB_21      0.0344396000
_diffrn_orient_matrix_UB_22      0.0564459000
_diffrn_orient_matrix_UB_23      0.0097391000
_diffrn_orient_matrix_UB_31      -0.0091356000
_diffrn_orient_matrix_UB_32      0.0050889000
_diffrn_orient_matrix_UB_33      0.1160846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.508
_reflns_Friedel_fraction_full    0.578
_reflns_Friedel_fraction_max     0.524
_reflns_number_gt                10649
_reflns_number_total             11704
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 3213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         11704
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+3.3027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1154
_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.a Ternary CH refined with riding coordinates:
 C20(H20), C83(H83), C90(H90), C87(H87)
2.b Aromatic/amide H refined with riding coordinates:
 C73(H73)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C86(H86A,H86B,H86C), C19(H19A,H19B,H19C), C89(H89A,H89B,
 H89C), C91(H91A,H91B,H91C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C), C85(H85A,
 H85B,H85C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60001(2) 0.25031(3) 0.42656(6) 0.02085(15) Uani 1 1 d . . . . .
P5 P 0.54719(3) 0.17051(5) 0.39024(9) 0.0272(2) Uani 1 1 d . . . . .
P2 P 0.55043(3) 0.33036(5) 0.36462(9) 0.0294(3) Uani 1 1 d . . . . .
P1 P 0.50302(3) 0.25091(5) 0.34648(10) 0.0277(2) Uani 1 1 d . . . . .
P4 P 0.59594(4) 0.18659(6) 0.27518(9) 0.0287(2) Uani 1 1 d . . . . .
P3 P 0.59913(3) 0.29518(6) 0.25932(9) 0.0300(2) Uani 1 1 d . . . . .
N2 N 0.62851(10) 0.18750(16) 0.5206(3) 0.0195(7) Uani 1 1 d . . . . .
N1 N 0.63359(10) 0.31924(16) 0.4980(3) 0.0199(7) Uani 1 1 d . . . . .
C23 C 0.70993(13) 0.08703(19) 0.3046(3) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.65381(11) 0.2207(2) 0.5870(3) 0.0192(8) Uani 1 1 d . . . . .
C1 C 0.65660(11) 0.29239(19) 0.5746(3) 0.0192(8) Uani 1 1 d . . . . .
C29 C 0.73756(13) 0.1217(2) 0.4806(3) 0.0253(9) Uani 1 1 d . . . . .
C58 C 0.70279(12) 0.3349(2) 0.2599(3) 0.0239(8) Uani 1 1 d . . . . .
C48 C 0.63929(13) 0.39020(19) 0.4717(3) 0.0213(8) Uani 1 1 d . . . . .
C9 C 0.73340(14) 0.3869(2) 0.7589(4) 0.0303(9) Uani 1 1 d . . . . .
H9 H 0.7448(16) 0.430(3) 0.769(4) 0.036 Uiso 1 1 d . U . . .
N4 N 0.46389(12) 0.2591(2) 0.4349(4) 0.0388(9) Uani 1 1 d . . . . .
C11 C 0.68695(12) 0.3197(2) 0.6512(3) 0.0226(8) Uani 1 1 d . . . . .
C3 C 0.68174(12) 0.2001(2) 0.6734(3) 0.0212(8) Uani 1 1 d . . . . .
C12 C 0.70091(12) 0.2619(2) 0.7084(3) 0.0231(8) Uani 1 1 d . . . . .
C51 C 0.64812(13) 0.5278(2) 0.4109(3) 0.0254(9) Uani 1 1 d . . . . .
C52 C 0.61469(14) 0.5074(2) 0.4746(4) 0.0264(9) Uani 1 1 d . . . . .
H52 H 0.5939(15) 0.542(3) 0.493(4) 0.032 Uiso 1 1 d . U . . .
C28 C 0.75244(15) 0.0892(2) 0.2694(4) 0.0301(9) Uani 1 1 d . . . . .
H28 H 0.7731(17) 0.106(3) 0.307(4) 0.036 Uiso 1 1 d . U . . .
C13 C 0.62903(12) 0.11392(19) 0.5210(3) 0.0214(8) Uani 1 1 d . . . . .
C49 C 0.67402(12) 0.40987(19) 0.4083(3) 0.0216(8) Uani 1 1 d . . . . .
C57 C 0.70793(12) 0.3584(2) 0.3706(3) 0.0217(8) Uani 1 1 d . . . . .
H57 H 0.7034(14) 0.317(2) 0.408(4) 0.026 Uiso 1 1 d . U . . .
C16 C 0.62990(15) -0.0302(2) 0.5157(4) 0.0337(10) Uani 1 1 d . . . . .
C4 C 0.69310(13) 0.1399(2) 0.7203(3) 0.0262(9) Uani 1 1 d . . . . .
H4 H 0.6791(16) 0.102(3) 0.697(4) 0.031 Uiso 1 1 d . U . . .
C64 C 0.75450(12) 0.3832(2) 0.3890(3) 0.0245(8) Uani 1 1 d . . . . .
C22 C 0.69796(12) 0.1167(2) 0.4101(3) 0.0218(8) Uani 1 1 d . . . . .
H22 H 0.6874(15) 0.161(2) 0.400(4) 0.026 Uiso 1 1 d . U . . .
C27 C 0.76284(16) 0.0652(2) 0.1711(4) 0.0344(10) Uani 1 1 d . . . . .
H27 H 0.7885(18) 0.067(3) 0.144(5) 0.041 Uiso 1 1 d . U . . .
C53 C 0.60989(12) 0.4397(2) 0.5078(3) 0.0226(8) Uani 1 1 d . . . . .
N3 N 0.47984(14) 0.24645(18) 0.2321(3) 0.0359(9) Uani 1 1 d . . . . .
C77 C 0.59788(12) 0.4367(2) 0.6965(3) 0.0262(9) Uani 1 1 d . . . . .
C26 C 0.73134(17) 0.0394(3) 0.1083(4) 0.0377(11) Uani 1 1 d . . . . .
H26 H 0.7376(19) 0.024(3) 0.056(5) 0.045 Uiso 1 1 d . U . . .
C18 C 0.66107(13) 0.0789(2) 0.4643(3) 0.0233(8) Uani 1 1 d . . . . .
C36 C 0.52079(14) 0.0719(2) 0.6481(4) 0.0312(10) Uani 1 1 d . . . . .
C32 C 0.81142(17) 0.1324(3) 0.6028(4) 0.0404(12) Uani 1 1 d . . . . .
H32 H 0.835(2) 0.134(3) 0.639(5) 0.049 Uiso 1 1 d . U . . .
C63 C 0.69057(16) 0.3785(2) 0.1805(4) 0.0340(10) Uani 1 1 d . . . . .
H63 H 0.6781(17) 0.427(3) 0.191(4) 0.041 Uiso 1 1 d . U . . .
C76 C 0.51717(15) 0.4865(2) 0.4918(4) 0.0328(10) Uani 1 1 d . . . . .
H76 H 0.5315(17) 0.481(3) 0.434(5) 0.039 Uiso 1 1 d . U . . .
C74 C 0.45525(16) 0.5346(3) 0.5772(4) 0.0370(11) Uani 1 1 d . . . . .
H74 H 0.4297(18) 0.558(3) 0.573(4) 0.044 Uiso 1 1 d . U . . .
C10 C 0.70339(13) 0.3827(2) 0.6771(3) 0.0256(9) Uani 1 1 d . . . . .
H10 H 0.6948(15) 0.423(3) 0.644(4) 0.031 Uiso 1 1 d . U . . .
C24 C 0.67868(14) 0.0601(2) 0.2394(4) 0.0310(9) Uani 1 1 d . . . . .
H24 H 0.6499(16) 0.056(3) 0.264(4) 0.037 Uiso 1 1 d . U . . .
C71 C 0.53412(13) 0.4634(2) 0.5843(3) 0.0247(9) Uani 1 1 d . . . . .
C37 C 0.49851(15) 0.0621(3) 0.7390(4) 0.0387(11) Uani 1 1 d . . . . .
H37 H 0.5079(17) 0.082(3) 0.800(5) 0.046 Uiso 1 1 d . U . . .
C42 C 0.58167(13) 0.1281(2) 0.7492(4) 0.0290(9) Uani 1 1 d . . . . .
C17 C 0.66041(14) 0.0081(2) 0.4617(4) 0.0297(9) Uani 1 1 d . . . . .
H17 H 0.6803(16) -0.014(3) 0.420(4) 0.036 Uiso 1 1 d . U . . .
C72 C 0.50987(15) 0.4773(3) 0.6721(4) 0.0352(10) Uani 1 1 d . . . . .
H72 H 0.5192(18) 0.467(3) 0.727(5) 0.042 Uiso 1 1 d . U . . .
C7 C 0.73028(13) 0.2650(2) 0.7881(3) 0.0271(9) Uani 1 1 d . . . . .
C25 C 0.68930(17) 0.0366(2) 0.1424(4) 0.0379(11) Uani 1 1 d . . . . .
H25 H 0.6690(19) 0.019(3) 0.101(5) 0.046 Uiso 1 1 d . U . . .
C50 C 0.67802(13) 0.4784(2) 0.3801(3) 0.0240(8) Uani 1 1 d . . . . .
H50 H 0.7029(15) 0.489(2) 0.335(4) 0.029 Uiso 1 1 d . U . . .
C69 C 0.77532(13) 0.3664(2) 0.4796(4) 0.0290(9) Uani 1 1 d . . . . .
H69 H 0.7610(16) 0.334(3) 0.532(4) 0.035 Uiso 1 1 d . U . . .
C14 C 0.59784(13) 0.0764(2) 0.5760(3) 0.0245(9) Uani 1 1 d . . . . .
C65 C 0.77694(15) 0.4212(2) 0.3153(4) 0.0331(10) Uani 1 1 d . . . . .
H65 H 0.7654(17) 0.432(3) 0.256(5) 0.040 Uiso 1 1 d . U . . .
C31 C 0.79338(17) 0.0699(3) 0.5831(4) 0.0408(12) Uani 1 1 d . . . . .
H31 H 0.8036(19) 0.033(3) 0.609(5) 0.049 Uiso 1 1 d . U . . .
C55 C 0.65153(14) 0.6015(2) 0.3767(4) 0.0295(10) Uani 1 1 d . . . . .
H55 H 0.6762(16) 0.602(2) 0.330(4) 0.035 Uiso 1 1 d . U . . .
C82 C 0.61663(15) 0.4994(2) 0.7201(4) 0.0362(10) Uani 1 1 d . . . . .
H82 H 0.6152(17) 0.541(3) 0.662(5) 0.043 Uiso 1 1 d . U . . .
C30 C 0.75666(16) 0.0643(3) 0.5225(4) 0.0335(10) Uani 1 1 d . . . . .
H30 H 0.7450(18) 0.030(3) 0.514(5) 0.040 Uiso 1 1 d . U . . .
C34 C 0.75618(14) 0.1846(2) 0.5007(4) 0.0299(9) Uani 1 1 d . . . . .
H34 H 0.7448(17) 0.222(3) 0.475(4) 0.036 Uiso 1 1 d . U . . .
C60 C 0.70944(18) 0.2444(2) 0.1343(4) 0.0368(11) Uani 1 1 d . . . . .
H60 H 0.7174(17) 0.199(3) 0.124(4) 0.044 Uiso 1 1 d . U . . .
C47 C 0.59861(15) 0.0778(3) 0.8126(4) 0.0341(10) Uani 1 1 d . . . . .
H47 H 0.6009(16) 0.036(3) 0.795(5) 0.041 Uiso 1 1 d . U . . .
C8 C 0.74676(14) 0.3308(2) 0.8136(4) 0.0332(10) Uani 1 1 d . . . . .
H8 H 0.7679(17) 0.341(3) 0.874(4) 0.040 Uiso 1 1 d . U . . .
C46 C 0.61443(17) 0.0935(3) 0.9094(4) 0.0401(11) Uani 1 1 d . . . . .
H46 H 0.6259(18) 0.064(3) 0.954(5) 0.048 Uiso 1 1 d . U . . .
C5 C 0.72253(15) 0.1423(2) 0.8034(4) 0.0337(10) Uani 1 1 d . . . . .
H5 H 0.7302(16) 0.102(3) 0.836(4) 0.040 Uiso 1 1 d . U . . .
C15 C 0.59926(14) 0.0054(2) 0.5718(4) 0.0311(10) Uani 1 1 d . . . . .
H15 H 0.5792(17) -0.019(3) 0.602(4) 0.037 Uiso 1 1 d . U . . .
C66 C 0.81946(14) 0.4406(3) 0.3329(4) 0.0381(11) Uani 1 1 d . . . . .
H66 H 0.8330(18) 0.463(3) 0.282(5) 0.046 Uiso 1 1 d . U . . .
C59 C 0.71328(15) 0.2687(2) 0.2340(4) 0.0296(9) Uani 1 1 d . . . . .
H59 H 0.7232(17) 0.240(2) 0.293(4) 0.036 Uiso 1 1 d . U . . .
C70 C 0.57673(13) 0.4240(2) 0.5919(3) 0.0238(8) Uani 1 1 d . . . . .
H70 H 0.5691(15) 0.372(2) 0.581(4) 0.029 Uiso 1 1 d . U . . .
C78 C 0.59875(15) 0.3869(2) 0.7714(4) 0.0373(11) Uani 1 1 d . . . . .
H78 H 0.5836(18) 0.344(3) 0.751(5) 0.045 Uiso 1 1 d . U . . .
C68 C 0.81838(14) 0.3855(3) 0.4961(4) 0.0368(11) Uani 1 1 d . . . . .
H68 H 0.8328(17) 0.369(3) 0.570(5) 0.044 Uiso 1 1 d . U . . .
C35 C 0.56375(13) 0.1113(2) 0.6426(4) 0.0254(9) Uani 1 1 d . . . . .
H35 H 0.5592(16) 0.147(3) 0.617(4) 0.030 Uiso 1 1 d . U . . .
C73 C 0.47113(15) 0.5114(3) 0.6692(4) 0.0390(11) Uani 1 1 d . . . . .
H73 H 0.455329 0.518914 0.730708 0.047 Uiso 1 1 calc R U . . .
C80 C 0.63485(17) 0.4635(3) 0.8881(4) 0.0426(12) Uani 1 1 d . . . . .
H80 H 0.6451(19) 0.473(3) 0.952(5) 0.051 Uiso 1 1 d . U . . .
C67 C 0.84023(15) 0.4221(2) 0.4221(5) 0.0407(12) Uani 1 1 d . . . . .
H67 H 0.8731(18) 0.425(3) 0.434(5) 0.049 Uiso 1 1 d . U . . .
C81 C 0.63458(16) 0.5122(3) 0.8145(4) 0.0391(11) Uani 1 1 d . . . . .
H81 H 0.6446(17) 0.557(3) 0.835(5) 0.047 Uiso 1 1 d . U . . .
C56 C 0.66103(17) 0.6482(2) 0.4682(4) 0.0371(11) Uani 1 1 d . . . . .
H56A H 0.637(2) 0.645(3) 0.526(5) 0.056 Uiso 1 1 d . U . . .
H56B H 0.6599(19) 0.693(3) 0.439(5) 0.056 Uiso 1 1 d . U . . .
H56C H 0.691(2) 0.635(3) 0.498(5) 0.056 Uiso 1 1 d . U . . .
C38 C 0.45879(18) 0.0275(3) 0.7410(6) 0.0539(16) Uani 1 1 d . . . . .
H38 H 0.446(2) 0.020(3) 0.805(6) 0.065 Uiso 1 1 d . U . . .
C75 C 0.47799(16) 0.5221(3) 0.4887(4) 0.0381(11) Uani 1 1 d . . . . .
H75 H 0.4659(17) 0.535(3) 0.415(5) 0.046 Uiso 1 1 d . U . . .
C33 C 0.79276(15) 0.1909(3) 0.5618(4) 0.0380(11) Uani 1 1 d . . . . .
H33 H 0.8030(18) 0.245(3) 0.578(5) 0.046 Uiso 1 1 d . U . . .
C6 C 0.74070(15) 0.2021(3) 0.8371(4) 0.0345(10) Uani 1 1 d . . . . .
H6 H 0.7548(18) 0.205(3) 0.893(5) 0.041 Uiso 1 1 d . U . . .
C61 C 0.69643(18) 0.2872(3) 0.0577(4) 0.0421(12) Uani 1 1 d . . . . .
H61 H 0.6931(19) 0.269(3) -0.012(5) 0.050 Uiso 1 1 d . U . . .
C54 C 0.61047(17) 0.6248(3) 0.3219(5) 0.0410(12) Uani 1 1 d . . . . .
H54A H 0.6015(19) 0.599(3) 0.253(6) 0.062 Uiso 1 1 d . U . . .
H54B H 0.617(2) 0.669(3) 0.302(6) 0.062 Uiso 1 1 d . U . . .
H54C H 0.584(2) 0.626(3) 0.366(5) 0.062 Uiso 1 1 d . U . . .
C62 C 0.68834(18) 0.3555(3) 0.0805(4) 0.0418(12) Uani 1 1 d . . . . .
H62 H 0.6774(18) 0.385(3) 0.034(5) 0.050 Uiso 1 1 d . U . . .
C41 C 0.50219(16) 0.0462(3) 0.5583(5) 0.0408(11) Uani 1 1 d . . . . .
H41 H 0.5159(19) 0.057(3) 0.494(5) 0.049 Uiso 1 1 d . U . . .
C45 C 0.6140(2) 0.1598(3) 0.9447(4) 0.0511(14) Uani 1 1 d . . . . .
H45 H 0.624(2) 0.169(3) 1.013(6) 0.061 Uiso 1 1 d . U . . .
C94 C 0.46591(16) 0.2206(3) 0.5329(4) 0.0422(12) Uani 1 1 d . . . . .
H94 H 0.4870(19) 0.187(3) 0.515(5) 0.051 Uiso 1 1 d . U . . .
C43 C 0.5816(2) 0.1942(2) 0.7851(4) 0.0442(12) Uani 1 1 d . . . . .
H43 H 0.5678(19) 0.229(3) 0.748(5) 0.053 Uiso 1 1 d . U . . .
C79 C 0.61684(19) 0.4003(3) 0.8673(4) 0.0475(13) Uani 1 1 d . . . . .
H79 H 0.6210(19) 0.361(3) 0.911(5) 0.057 Uiso 1 1 d . U . . .
C95 C 0.48883(19) 0.2575(3) 0.6203(5) 0.0467(13) Uani 1 1 d . . . . .
H95A H 0.522(2) 0.271(3) 0.594(6) 0.070 Uiso 1 1 d . U . . .
H95B H 0.497(2) 0.223(4) 0.682(6) 0.070 Uiso 1 1 d . U . . .
H95C H 0.472(2) 0.295(4) 0.643(6) 0.070 Uiso 1 1 d . U . . .
C20 C 0.62985(18) -0.1080(2) 0.5105(5) 0.0486(14) Uani 1 1 d . . . . .
H20 H 0.604431 -0.124912 0.550557 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5969(3) 0.2105(3) 0.8819(5) 0.0617(18) Uani 1 1 d . . . . .
H44 H 0.594(2) 0.253(4) 0.905(6) 0.074 Uiso 1 1 d . U . . .
C21 C 0.6710(3) -0.1379(3) 0.5589(5) 0.0654(19) Uani 1 1 d . . . . .
H21A H 0.696155 -0.124963 0.517576 0.098 Uiso 1 1 calc R U . . .
H21B H 0.668638 -0.187776 0.561196 0.098 Uiso 1 1 calc R U . . .
H21C H 0.674314 -0.120154 0.628771 0.098 Uiso 1 1 calc R U . . .
C86 C 0.4397(2) 0.1388(3) 0.2742(5) 0.0532(14) Uani 1 1 d . . . . .
H86A H 0.461787 0.120918 0.320984 0.080 Uiso 1 1 calc R U . . .
H86B H 0.424220 0.100694 0.242072 0.080 Uiso 1 1 calc R U . . .
H86C H 0.419186 0.167015 0.312781 0.080 Uiso 1 1 calc R U . . .
C39 C 0.44099(18) 0.0034(3) 0.6521(6) 0.0618(18) Uani 1 1 d . . . . .
H39 H 0.414(2) -0.020(4) 0.650(6) 0.074 Uiso 1 1 d . U . . .
C83 C 0.4853(2) 0.3024(3) 0.1570(5) 0.0570(16) Uani 1 1 d . . . . .
H83 H 0.500781 0.339826 0.194035 0.068 Uiso 1 1 calc R U . . .
C92 C 0.42267(19) 0.1929(4) 0.5693(6) 0.0552(15) Uani 1 1 d . . . . .
H92A H 0.401(2) 0.232(4) 0.599(7) 0.083 Uiso 1 1 d . U . . .
H92B H 0.429(2) 0.157(4) 0.633(6) 0.083 Uiso 1 1 d . U . . .
H92C H 0.412(2) 0.170(4) 0.503(7) 0.083 Uiso 1 1 d . U . . .
C90 C 0.4333(2) 0.3159(3) 0.4192(6) 0.0634(17) Uani 1 1 d . . . . .
H90 H 0.445388 0.344900 0.362954 0.076 Uiso 1 1 calc R U . . .
C40 C 0.46222(19) 0.0136(3) 0.5598(6) 0.0555(16) Uani 1 1 d . . . . .
H40 H 0.452(2) -0.008(4) 0.505(6) 0.067 Uiso 1 1 d . U . . .
C87 C 0.4612(2) 0.1818(3) 0.1915(6) 0.0647(19) Uani 1 1 d . . . . .
H87 H 0.438883 0.193654 0.138885 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6255(2) -0.1339(3) 0.4015(6) 0.0641(19) Uani 1 1 d . . . . .
H19A H 0.598681 -0.116490 0.371293 0.096 Uiso 1 1 calc R U . . .
H19B H 0.624908 -0.183923 0.401798 0.096 Uiso 1 1 calc R U . . .
H19C H 0.650257 -0.118156 0.360707 0.096 Uiso 1 1 calc R U . . .
C89 C 0.4271(3) 0.3611(3) 0.5100(6) 0.0708(19) Uani 1 1 d . . . . .
H89A H 0.412060 0.335910 0.564315 0.106 Uiso 1 1 calc R U . . .
H89B H 0.409802 0.400896 0.490082 0.106 Uiso 1 1 calc R U . . .
H89C H 0.455357 0.376346 0.535335 0.106 Uiso 1 1 calc R U . . .
C91 C 0.3881(2) 0.2907(4) 0.3826(7) 0.079(2) Uani 1 1 d . . . . .
H91A H 0.391688 0.260004 0.323732 0.118 Uiso 1 1 calc R U . . .
H91B H 0.370437 0.329920 0.362320 0.118 Uiso 1 1 calc R U . . .
H91C H 0.373767 0.266139 0.438664 0.118 Uiso 1 1 calc R U . . .
C84 C 0.4434(3) 0.3321(4) 0.1218(8) 0.094(3) Uani 1 1 d . . . . .
H84A H 0.427032 0.297490 0.083671 0.140 Uiso 1 1 calc R U . . .
H84B H 0.449026 0.371290 0.077050 0.140 Uiso 1 1 calc R U . . .
H84C H 0.426505 0.346938 0.181470 0.140 Uiso 1 1 calc R U . . .
C88 C 0.4953(2) 0.1354(3) 0.1402(6) 0.0673(18) Uani 1 1 d . . . . .
H88A H 0.511777 0.161925 0.089637 0.101 Uiso 1 1 calc R U . . .
H88B H 0.480815 0.097345 0.105700 0.101 Uiso 1 1 calc R U . . .
H88C H 0.515093 0.117643 0.192599 0.101 Uiso 1 1 calc R U . . .
C85 C 0.5112(3) 0.2880(4) 0.0619(6) 0.075(2) Uani 1 1 d . . . . .
H85A H 0.539991 0.271398 0.081442 0.113 Uiso 1 1 calc R U . . .
H85B H 0.514150 0.329912 0.021544 0.113 Uiso 1 1 calc R U . . .
H85C H 0.496473 0.253156 0.020769 0.113 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 P5 2.3095(11) . ?
Co1 P2 2.3366(12) . ?
Co1 P4 2.3369(13) . ?
Co1 P3 2.3488(13) . ?
Co1 N2 1.947(3) . ?
Co1 N1 1.941(3) . ?
P5 P1 2.1613(15) . ?
P5 P4 2.1481(16) . ?
P2 P1 2.1511(15) . ?
P2 P3 2.1497(17) . ?
P1 N4 1.678(5) . ?
P1 N3 1.655(4) . ?
P4 P3 2.1404(16) . ?
N2 C2 1.335(5) . ?
N2 C13 1.442(5) . ?
N1 C1 1.334(5) . ?
N1 C48 1.443(5) . ?
C23 C28 1.392(6) . ?
C23 C22 1.537(6) . ?
C23 C24 1.390(6) . ?
C2 C1 1.416(6) . ?
C2 C3 1.475(6) . ?
C1 C11 1.470(5) . ?
C29 C22 1.534(6) . ?
C29 C30 1.381(6) . ?
C29 C34 1.385(6) . ?
C58 C57 1.522(6) . ?
C58 C63 1.394(6) . ?
C58 C59 1.380(6) . ?
C48 C49 1.408(6) . ?
C48 C53 1.410(6) . ?
C9 H9 0.93(5) . ?
C9 C10 1.414(6) . ?
C9 C8 1.375(7) . ?
N4 C94 1.484(7) . ?
N4 C90 1.474(7) . ?
C11 C12 1.423(6) . ?
C11 C10 1.377(6) . ?
C3 C12 1.422(6) . ?
C3 C4 1.373(6) . ?
C12 C7 1.381(6) . ?
C51 C52 1.383(6) . ?
C51 C50 1.397(6) . ?
C51 C55 1.516(6) . ?
C52 H52 0.96(5) . ?
C52 C53 1.404(6) . ?
C28 H28 0.86(5) . ?
C28 C27 1.401(7) . ?
C13 C18 1.413(6) . ?
C13 C14 1.408(5) . ?
C49 C57 1.535(5) . ?
C49 C50 1.398(6) . ?
C57 H57 0.97(5) . ?
C57 C64 1.538(5) . ?
C16 C17 1.395(6) . ?
C16 C15 1.386(6) . ?
C16 C20 1.525(6) . ?
C4 H4 0.91(5) . ?
C4 C5 1.415(6) . ?
C64 C69 1.383(6) . ?
C64 C65 1.399(6) . ?
C22 H22 0.93(5) . ?
C22 C18 1.531(5) . ?
C27 H27 0.87(6) . ?
C27 C26 1.368(8) . ?
C53 C70 1.531(6) . ?
N3 C83 1.479(7) . ?
N3 C87 1.489(7) . ?
C77 C82 1.393(6) . ?
C77 C70 1.531(6) . ?
C77 C78 1.380(7) . ?
C26 H26 0.77(6) . ?
C26 C25 1.374(7) . ?
C18 C17 1.389(6) . ?
C36 C37 1.383(7) . ?
C36 C35 1.538(6) . ?
C36 C41 1.396(7) . ?
C32 H32 0.87(6) . ?
C32 C31 1.371(8) . ?
C32 C33 1.390(7) . ?
C63 H63 1.03(6) . ?
C63 C62 1.380(7) . ?
C76 H76 0.88(6) . ?
C76 C71 1.389(6) . ?
C76 C75 1.399(6) . ?
C74 H74 0.92(6) . ?
C74 C73 1.372(8) . ?
C74 C75 1.372(7) . ?
C10 H10 0.94(5) . ?
C24 H24 0.95(5) . ?
C24 C25 1.384(7) . ?
C71 C72 1.393(6) . ?
C71 C70 1.530(6) . ?
C37 H37 0.94(6) . ?
C37 C38 1.402(7) . ?
C42 C47 1.389(7) . ?
C42 C35 1.529(6) . ?
C42 C43 1.376(6) . ?
C17 H17 0.93(5) . ?
C72 H72 0.80(6) . ?
C72 C73 1.372(7) . ?
C7 C8 1.425(6) . ?
C7 C6 1.425(6) . ?
C25 H25 0.89(6) . ?
C50 H50 0.99(5) . ?
C69 H69 1.03(5) . ?
C69 C68 1.399(6) . ?
C14 C15 1.392(6) . ?
C14 C35 1.527(6) . ?
C65 H65 0.87(6) . ?
C65 C66 1.387(6) . ?
C31 H31 0.85(6) . ?
C31 C30 1.386(7) . ?
C55 H55 0.97(5) . ?
C55 C56 1.530(7) . ?
C55 C54 1.526(7) . ?
C82 H82 1.11(6) . ?
C82 C81 1.371(7) . ?
C30 H30 0.78(6) . ?
C34 H34 0.88(6) . ?
C34 C33 1.388(7) . ?
C60 H60 0.93(6) . ?
C60 C59 1.389(7) . ?
C60 C61 1.363(8) . ?
C47 H47 0.86(5) . ?
C47 C46 1.386(7) . ?
C8 H8 1.04(6) . ?
C46 H46 0.89(6) . ?
C46 C45 1.378(8) . ?
C5 H5 0.93(5) . ?
C5 C6 1.370(7) . ?
C15 H15 0.88(5) . ?
C66 H66 0.90(6) . ?
C66 C67 1.377(8) . ?
C59 H59 0.99(5) . ?
C70 H70 1.06(5) . ?
C78 H78 1.00(6) . ?
C78 C79 1.394(8) . ?
C68 H68 1.11(6) . ?
C68 C67 1.378(8) . ?
C35 H35 0.80(5) . ?
C73 H73 0.9500 . ?
C80 H80 0.91(7) . ?
C80 C81 1.354(8) . ?
C80 C79 1.384(8) . ?
C67 H67 1.03(6) . ?
C81 H81 0.96(6) . ?
C56 H56A 1.06(6) . ?
C56 H56B 0.97(6) . ?
C56 H56C 1.03(6) . ?
C38 H38 0.93(7) . ?
C38 C39 1.366(10) . ?
C75 H75 1.06(6) . ?
C33 H33 1.12(5) . ?
C6 H6 0.85(6) . ?
C61 H61 0.98(7) . ?
C61 C62 1.392(8) . ?
C54 H54A 1.07(7) . ?
C54 H54B 0.94(7) . ?
C54 H54C 1.01(7) . ?
C62 H62 0.90(6) . ?
C41 H41 0.96(6) . ?
C41 C40 1.390(7) . ?
C45 H45 0.96(7) . ?
C45 C44 1.392(9) . ?
C94 H94 0.95(6) . ?
C94 C95 1.523(8) . ?
C94 C92 1.518(8) . ?
C43 H43 0.94(7) . ?
C43 C44 1.385(8) . ?
C79 H79 0.96(7) . ?
C95 H95A 1.12(7) . ?
C95 H95B 1.08(7) . ?
C95 H95C 0.94(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.535(9) . ?
C20 C19 1.514(9) . ?
C44 H44 0.88(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.521(9) . ?
C39 H39 0.96(7) . ?
C39 C40 1.384(10) . ?
C83 H83 1.0000 . ?
C83 C84 1.492(9) . ?
C83 C85 1.503(10) . ?
C92 H92A 1.08(8) . ?
C92 H92B 1.10(8) . ?
C92 H92C 1.03(8) . ?
C90 H90 1.0000 . ?
C90 C89 1.490(10) . ?
C90 C91 1.557(10) . ?
C40 H40 0.88(7) . ?
C87 H87 1.0000 . ?
C87 C88 1.544(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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
P5 Co1 P2 85.43(4) . . ?
P5 Co1 P4 55.07(4) . . ?
P5 Co1 P3 93.18(5) . . ?
P2 Co1 P4 91.85(5) . . ?
P2 Co1 P3 54.62(4) . . ?
P4 Co1 P3 54.36(5) . . ?
N2 Co1 P5 91.18(10) . . ?
N2 Co1 P2 159.76(11) . . ?
N2 Co1 P4 102.55(10) . . ?
N2 Co1 P3 145.60(11) . . ?
N1 Co1 P5 161.33(11) . . ?
N1 Co1 P2 92.79(10) . . ?
N1 Co1 P4 143.60(11) . . ?
N1 Co1 P3 100.94(10) . . ?
N1 Co1 N2 84.07(14) . . ?
P1 P5 Co1 90.40(5) . . ?
P4 P5 Co1 63.11(4) . . ?
P4 P5 P1 98.76(6) . . ?
P1 P2 Co1 89.93(5) . . ?
P3 P2 Co1 62.98(4) . . ?
P3 P2 P1 100.07(6) . . ?
P2 P1 P5 93.91(5) . . ?
N4 P1 P5 110.14(16) . . ?
N4 P1 P2 110.24(16) . . ?
N3 P1 P5 118.18(15) . . ?
N3 P1 P2 115.60(15) . . ?
N3 P1 N4 108.1(2) . . ?
P5 P4 Co1 61.82(4) . . ?
P3 P4 Co1 63.10(5) . . ?
P3 P4 P5 104.21(6) . . ?
P2 P3 Co1 62.40(5) . . ?
P4 P3 Co1 62.54(4) . . ?
P4 P3 P2 103.00(6) . . ?
C2 N2 Co1 111.4(3) . . ?
C2 N2 C13 118.6(3) . . ?
C13 N2 Co1 129.7(3) . . ?
C1 N1 Co1 111.7(3) . . ?
C1 N1 C48 119.5(3) . . ?
C48 N1 Co1 128.5(3) . . ?
C28 C23 C22 120.6(4) . . ?
C24 C23 C28 117.8(4) . . ?
C24 C23 C22 121.5(4) . . ?
N2 C2 C1 116.4(3) . . ?
N2 C2 C3 134.7(4) . . ?
C1 C2 C3 108.8(3) . . ?
N1 C1 C2 116.4(3) . . ?
N1 C1 C11 134.8(4) . . ?
C2 C1 C11 108.8(3) . . ?
C30 C29 C22 121.7(4) . . ?
C30 C29 C34 118.2(4) . . ?
C34 C29 C22 120.1(4) . . ?
C63 C58 C57 123.1(4) . . ?
C59 C58 C57 119.4(4) . . ?
C59 C58 C63 117.3(4) . . ?
C49 C48 N1 119.7(3) . . ?
C49 C48 C53 119.9(4) . . ?
C53 C48 N1 120.4(3) . . ?
C10 C9 H9 114(3) . . ?
C8 C9 H9 123(3) . . ?
C8 C9 C10 122.7(4) . . ?
C94 N4 P1 120.7(3) . . ?
C90 N4 P1 116.1(4) . . ?
C90 N4 C94 122.0(5) . . ?
C12 C11 C1 105.0(3) . . ?
C10 C11 C1 136.8(4) . . ?
C10 C11 C12 118.2(4) . . ?
C12 C3 C2 104.8(3) . . ?
C4 C3 C2 136.4(4) . . ?
C4 C3 C12 118.8(4) . . ?
C3 C12 C11 112.6(4) . . ?
C7 C12 C11 123.9(4) . . ?
C7 C12 C3 123.5(4) . . ?
C52 C51 C50 117.8(4) . . ?
C52 C51 C55 120.2(4) . . ?
C50 C51 C55 122.0(4) . . ?
C51 C52 H52 116(3) . . ?
C51 C52 C53 122.4(4) . . ?
C53 C52 H52 121(3) . . ?
C23 C28 H28 122(4) . . ?
C23 C28 C27 120.4(4) . . ?
C27 C28 H28 118(4) . . ?
C18 C13 N2 119.4(3) . . ?
C14 C13 N2 121.1(3) . . ?
C14 C13 C18 119.5(3) . . ?
C48 C49 C57 121.9(3) . . ?
C50 C49 C48 119.0(4) . . ?
C50 C49 C57 119.1(3) . . ?
C58 C57 C49 115.5(3) . . ?
C58 C57 H57 102(3) . . ?
C58 C57 C64 109.9(3) . . ?
C49 C57 H57 107(3) . . ?
C49 C57 C64 112.5(3) . . ?
C64 C57 H57 109(3) . . ?
C17 C16 C20 121.1(4) . . ?
C15 C16 C17 117.1(4) . . ?
C15 C16 C20 121.8(4) . . ?
C3 C4 H4 115(3) . . ?
C3 C4 C5 118.4(4) . . ?
C5 C4 H4 126(3) . . ?
C69 C64 C57 119.5(4) . . ?
C69 C64 C65 118.8(4) . . ?
C65 C64 C57 121.7(4) . . ?
C23 C22 H22 108(3) . . ?
C29 C22 C23 111.6(3) . . ?
C29 C22 H22 108(3) . . ?
C18 C22 C23 114.1(3) . . ?
C18 C22 C29 110.4(3) . . ?
C18 C22 H22 105(3) . . ?
C28 C27 H27 125(4) . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 115(4) . . ?
C48 C53 C70 122.1(3) . . ?
C52 C53 C48 118.7(4) . . ?
C52 C53 C70 118.8(3) . . ?
C83 N3 P1 120.5(3) . . ?
C83 N3 C87 116.1(5) . . ?
C87 N3 P1 122.2(4) . . ?
C82 C77 C70 121.2(4) . . ?
C78 C77 C82 117.4(4) . . ?
C78 C77 C70 121.5(4) . . ?
C27 C26 H26 120(4) . . ?
C27 C26 C25 119.7(5) . . ?
C25 C26 H26 120(4) . . ?
C13 C18 C22 121.9(3) . . ?
C17 C18 C13 119.1(4) . . ?
C17 C18 C22 118.9(4) . . ?
C37 C36 C35 122.6(4) . . ?
C37 C36 C41 117.5(4) . . ?
C41 C36 C35 119.9(4) . . ?
C31 C32 H32 118(4) . . ?
C31 C32 C33 119.8(5) . . ?
C33 C32 H32 122(4) . . ?
C58 C63 H63 124(3) . . ?
C62 C63 C58 120.9(4) . . ?
C62 C63 H63 114(3) . . ?
C71 C76 H76 121(4) . . ?
C71 C76 C75 121.0(4) . . ?
C75 C76 H76 118(4) . . ?
C73 C74 H74 122(4) . . ?
C75 C74 H74 118(4) . . ?
C75 C74 C73 119.4(4) . . ?
C9 C10 H10 118(3) . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 123(3) . . ?
C23 C24 H24 118(3) . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 120(3) . . ?
C76 C71 C72 116.4(4) . . ?
C76 C71 C70 123.0(4) . . ?
C72 C71 C70 120.6(4) . . ?
C36 C37 H37 121(3) . . ?
C36 C37 C38 121.2(5) . . ?
C38 C37 H37 117(3) . . ?
C47 C42 C35 121.6(4) . . ?
C43 C42 C47 117.8(5) . . ?
C43 C42 C35 120.6(4) . . ?
C16 C17 H17 120(3) . . ?
C18 C17 C16 122.4(4) . . ?
C18 C17 H17 118(3) . . ?
C71 C72 H72 119(4) . . ?
C73 C72 C71 122.8(5) . . ?
C73 C72 H72 118(4) . . ?
C12 C7 C8 116.8(4) . . ?
C12 C7 C6 116.5(4) . . ?
C8 C7 C6 126.7(4) . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119(4) . . ?
C24 C25 H25 121(4) . . ?
C51 C50 C49 122.1(4) . . ?
C51 C50 H50 122(3) . . ?
C49 C50 H50 115(3) . . ?
C64 C69 H69 121(3) . . ?
C64 C69 C68 120.7(4) . . ?
C68 C69 H69 118(3) . . ?
C13 C14 C35 121.8(4) . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 C35 119.4(4) . . ?
C64 C65 H65 122(4) . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 118(4) . . ?
C32 C31 H31 122(4) . . ?
C32 C31 C30 120.6(5) . . ?
C30 C31 H31 118(4) . . ?
C51 C55 H55 104(3) . . ?
C51 C55 C56 110.8(4) . . ?
C51 C55 C54 111.4(4) . . ?
C56 C55 H55 109(3) . . ?
C54 C55 H55 111(3) . . ?
C54 C55 C56 110.2(4) . . ?
C77 C82 H82 118(3) . . ?
C81 C82 C77 121.8(5) . . ?
C81 C82 H82 120(3) . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30 117(4) . . ?
C31 C30 H30 122(4) . . ?
C29 C34 H34 121(4) . . ?
C29 C34 C33 121.8(4) . . ?
C33 C34 H34 118(4) . . ?
C59 C60 H60 116(4) . . ?
C61 C60 H60 124(4) . . ?
C61 C60 C59 119.9(5) . . ?
C42 C47 H47 123(4) . . ?
C46 C47 C42 121.1(5) . . ?
C46 C47 H47 115(4) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 115(3) . . ?
C7 C8 H8 126(3) . . ?
C47 C46 H46 127(4) . . ?
C45 C46 C47 120.6(5) . . ?
C45 C46 H46 113(4) . . ?
C4 C5 H5 119(3) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 119(3) . . ?
C16 C15 C14 123.1(4) . . ?
C16 C15 H15 116(3) . . ?
C14 C15 H15 120(3) . . ?
C65 C66 H66 117(4) . . ?
C67 C66 C65 120.6(5) . . ?
C67 C66 H66 122(4) . . ?
C58 C59 C60 122.0(4) . . ?
C58 C59 H59 114(3) . . ?
C60 C59 H59 124(3) . . ?
C53 C70 C77 108.5(3) . . ?
C53 C70 H70 105(3) . . ?
C77 C70 H70 112(3) . . ?
C71 C70 C53 115.4(3) . . ?
C71 C70 C77 110.0(3) . . ?
C71 C70 H70 107(2) . . ?
C77 C78 H78 114(3) . . ?
C77 C78 C79 120.6(5) . . ?
C79 C78 H78 126(3) . . ?
C69 C68 H68 116(3) . . ?
C67 C68 C69 119.9(5) . . ?
C67 C68 H68 124(3) . . ?
C36 C35 H35 108(4) . . ?
C42 C35 C36 112.3(4) . . ?
C42 C35 H35 105(4) . . ?
C14 C35 C36 113.4(3) . . ?
C14 C35 C42 111.2(3) . . ?
C14 C35 H35 106(4) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 C74 119.9(5) . . ?
C72 C73 H73 120.1 . . ?
C81 C80 H80 120(4) . . ?
C81 C80 C79 119.3(5) . . ?
C79 C80 H80 121(4) . . ?
C66 C67 C68 119.9(4) . . ?
C66 C67 H67 125(3) . . ?
C68 C67 H67 114(3) . . ?
C82 C81 H81 123(4) . . ?
C80 C81 C82 120.6(5) . . ?
C80 C81 H81 116(4) . . ?
C55 C56 H56A 112(3) . . ?
C55 C56 H56B 103(4) . . ?
C55 C56 H56C 109(4) . . ?
H56A C56 H56B 108(5) . . ?
H56A C56 H56C 110(5) . . ?
H56B C56 H56C 114(5) . . ?
C37 C38 H38 117(4) . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 122(4) . . ?
C76 C75 H75 117(3) . . ?
C74 C75 C76 120.5(5) . . ?
C74 C75 H75 123(3) . . ?
C32 C33 H33 126(3) . . ?
C34 C33 C32 118.9(5) . . ?
C34 C33 H33 115(3) . . ?
C7 C6 H6 117(4) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 122(4) . . ?
C60 C61 H61 119(4) . . ?
C60 C61 C62 119.2(5) . . ?
C62 C61 H61 122(4) . . ?
C55 C54 H54A 118(3) . . ?
C55 C54 H54B 103(4) . . ?
C55 C54 H54C 115(4) . . ?
H54A C54 H54B 106(6) . . ?
H54A C54 H54C 106(5) . . ?
H54B C54 H54C 110(5) . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 117(4) . . ?
C61 C62 H62 122(4) . . ?
C36 C41 H41 118(3) . . ?
C40 C41 C36 121.3(5) . . ?
C40 C41 H41 120(4) . . ?
C46 C45 H45 119(4) . . ?
C46 C45 C44 118.8(5) . . ?
C44 C45 H45 122(4) . . ?
N4 C94 H94 99(4) . . ?
N4 C94 C95 114.9(5) . . ?
N4 C94 C92 114.4(5) . . ?
C95 C94 H94 101(4) . . ?
C92 C94 H94 116(4) . . ?
C92 C94 C95 110.3(5) . . ?
C42 C43 H43 121(4) . . ?
C42 C43 C44 121.7(5) . . ?
C44 C43 H43 117(4) . . ?
C78 C79 H79 116(4) . . ?
C80 C79 C78 120.3(5) . . ?
C80 C79 H79 122(4) . . ?
C94 C95 H95A 109(4) . . ?
C94 C95 H95B 112(4) . . ?
C94 C95 H95C 111(4) . . ?
H95A C95 H95B 99(5) . . ?
H95A C95 H95C 114(5) . . ?
H95B C95 H95C 112(6) . . ?
C16 C20 H20 108.0 . . ?
C16 C20 C21 111.3(5) . . ?
C21 C20 H20 108.0 . . ?
C19 C20 C16 112.2(5) . . ?
C19 C20 H20 108.0 . . ?
C19 C20 C21 109.2(5) . . ?
C45 C44 H44 120(5) . . ?
C43 C44 C45 120.0(5) . . ?
C43 C44 H44 120(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
C38 C39 H39 123(5) . . ?
C38 C39 C40 119.7(5) . . ?
C40 C39 H39 117(5) . . ?
N3 C83 H83 106.2 . . ?
N3 C83 C84 113.2(6) . . ?
N3 C83 C85 117.8(6) . . ?
C84 C83 H83 106.2 . . ?
C84 C83 C85 106.5(6) . . ?
C85 C83 H83 106.2 . . ?
C94 C92 H92A 113(4) . . ?
C94 C92 H92B 108(4) . . ?
C94 C92 H92C 100(4) . . ?
H92A C92 H92B 107(6) . . ?
H92A C92 H92C 115(6) . . ?
H92B C92 H92C 114(6) . . ?
N4 C90 H90 106.9 . . ?
N4 C90 C89 114.9(6) . . ?
N4 C90 C91 112.2(6) . . ?
C89 C90 H90 106.9 . . ?
C89 C90 C91 108.5(6) . . ?
C91 C90 H90 106.9 . . ?
C41 C40 H40 121(5) . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40 118(5) . . ?
N3 C87 C86 112.9(6) . . ?
N3 C87 H87 108.2 . . ?
N3 C87 C88 113.0(5) . . ?
C86 C87 H87 108.2 . . ?
C86 C87 C88 106.2(5) . . ?
C88 C87 H87 108.2 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C2 C1 -2.5(4) . . . . ?
Co1 N2 C2 C3 179.1(4) . . . . ?
Co1 N2 C13 C18 88.4(4) . . . . ?
Co1 N2 C13 C14 -90.9(5) . . . . ?
Co1 N1 C1 C2 2.3(4) . . . . ?
Co1 N1 C1 C11 179.5(4) . . . . ?
Co1 N1 C48 C49 -90.7(4) . . . . ?
Co1 N1 C48 C53 88.2(4) . . . . ?
P5 P1 N4 C94 7.4(4) . . . . ?
P5 P1 N4 C90 175.3(4) . . . . ?
P5 P1 N3 C83 -122.1(4) . . . . ?
P5 P1 N3 C87 44.3(5) . . . . ?
P2 P1 N4 C94 -94.9(4) . . . . ?
P2 P1 N4 C90 73.0(4) . . . . ?
P2 P1 N3 C83 -12.1(5) . . . . ?
P2 P1 N3 C87 154.4(4) . . . . ?
P1 N4 C94 C95 90.6(5) . . . . ?
P1 N4 C94 C92 -140.4(4) . . . . ?
P1 N4 C90 C89 -128.7(6) . . . . ?
P1 N4 C90 C91 106.7(6) . . . . ?
P1 N3 C83 C84 -123.1(6) . . . . ?
P1 N3 C83 C85 111.9(6) . . . . ?
P1 N3 C87 C86 36.7(8) . . . . ?
P1 N3 C87 C88 -83.9(7) . . . . ?
N2 C2 C1 N1 0.1(5) . . . . ?
N2 C2 C1 C11 -177.8(3) . . . . ?
N2 C2 C3 C12 177.6(4) . . . . ?
N2 C2 C3 C4 0.1(8) . . . . ?
N2 C13 C18 C22 5.7(6) . . . . ?
N2 C13 C18 C17 -177.5(4) . . . . ?
N2 C13 C14 C15 178.6(4) . . . . ?
N2 C13 C14 C35 -3.7(6) . . . . ?
N1 C1 C11 C12 -178.1(4) . . . . ?
N1 C1 C11 C10 1.7(8) . . . . ?
N1 C48 C49 C57 -3.6(6) . . . . ?
N1 C48 C49 C50 177.3(4) . . . . ?
N1 C48 C53 C52 -175.4(4) . . . . ?
N1 C48 C53 C70 12.5(6) . . . . ?
C23 C28 C27 C26 0.1(7) . . . . ?
C23 C22 C18 C13 -141.2(4) . . . . ?
C23 C22 C18 C17 42.1(5) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C2 N2 C13 C18 -84.7(5) . . . . ?
C2 N2 C13 C14 96.1(5) . . . . ?
C2 C1 C11 C12 -0.8(4) . . . . ?
C2 C1 C11 C10 179.0(5) . . . . ?
C2 C3 C12 C11 0.5(4) . . . . ?
C2 C3 C12 C7 -178.7(4) . . . . ?
C2 C3 C4 C5 179.1(4) . . . . ?
C1 N1 C48 C49 82.1(5) . . . . ?
C1 N1 C48 C53 -99.0(4) . . . . ?
C1 C2 C3 C12 -0.9(4) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C1 C11 C12 C3 0.2(5) . . . . ?
C1 C11 C12 C7 179.3(4) . . . . ?
C1 C11 C10 C9 -179.5(4) . . . . ?
C29 C22 C18 C13 92.2(5) . . . . ?
C29 C22 C18 C17 -84.5(5) . . . . ?
C29 C34 C33 C32 0.8(7) . . . . ?
C58 C57 C64 C69 -138.9(4) . . . . ?
C58 C57 C64 C65 39.7(5) . . . . ?
C58 C63 C62 C61 2.8(8) . . . . ?
C48 N1 C1 C2 -171.6(3) . . . . ?
C48 N1 C1 C11 5.6(6) . . . . ?
C48 C49 C57 C58 102.5(4) . . . . ?
C48 C49 C57 C64 -130.3(4) . . . . ?
C48 C49 C50 C51 -1.4(6) . . . . ?
C48 C53 C70 C77 87.5(4) . . . . ?
C48 C53 C70 C71 -148.6(4) . . . . ?
N4 P1 N3 C83 112.0(4) . . . . ?
N4 P1 N3 C87 -81.6(5) . . . . ?
C11 C12 C7 C8 0.6(6) . . . . ?
C11 C12 C7 C6 -179.9(4) . . . . ?
C3 C2 C1 N1 179.0(3) . . . . ?
C3 C2 C1 C11 1.1(4) . . . . ?
C3 C12 C7 C8 179.7(4) . . . . ?
C3 C12 C7 C6 -0.9(6) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C12 C11 C10 C9 0.2(6) . . . . ?
C12 C3 C4 C5 1.8(6) . . . . ?
C12 C7 C8 C9 -0.5(6) . . . . ?
C12 C7 C6 C5 1.2(6) . . . . ?
C51 C52 C53 C48 -2.5(7) . . . . ?
C51 C52 C53 C70 169.9(4) . . . . ?
C52 C51 C50 C49 2.5(6) . . . . ?
C52 C51 C55 C56 66.0(5) . . . . ?
C52 C51 C55 C54 -57.0(6) . . . . ?
C52 C53 C70 C77 -84.7(5) . . . . ?
C52 C53 C70 C71 39.3(5) . . . . ?
C28 C23 C22 C29 -21.3(5) . . . . ?
C28 C23 C22 C18 -147.3(4) . . . . ?
C28 C23 C24 C25 -0.5(6) . . . . ?
C28 C27 C26 C25 -0.5(7) . . . . ?
C13 N2 C2 C1 171.8(3) . . . . ?
C13 N2 C2 C3 -6.7(6) . . . . ?
C13 C18 C17 C16 -1.9(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C13 C14 C35 C36 148.9(4) . . . . ?
C13 C14 C35 C42 -83.4(5) . . . . ?
C49 C48 C53 C52 3.5(6) . . . . ?
C49 C48 C53 C70 -168.6(4) . . . . ?
C49 C57 C64 C69 90.9(4) . . . . ?
C49 C57 C64 C65 -90.5(5) . . . . ?
C57 C58 C63 C62 176.9(4) . . . . ?
C57 C58 C59 C60 -179.7(4) . . . . ?
C57 C49 C50 C51 179.4(4) . . . . ?
C57 C64 C69 C68 177.0(4) . . . . ?
C57 C64 C65 C66 -177.7(4) . . . . ?
C4 C3 C12 C11 178.5(4) . . . . ?
C4 C3 C12 C7 -0.7(6) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C64 C69 C68 C67 0.6(7) . . . . ?
C64 C65 C66 C67 0.8(7) . . . . ?
C22 C23 C28 C27 -176.8(4) . . . . ?
C22 C23 C24 C25 176.6(4) . . . . ?
C22 C29 C30 C31 177.6(4) . . . . ?
C22 C29 C34 C33 -178.2(4) . . . . ?
C22 C18 C17 C16 174.9(4) . . . . ?
C27 C26 C25 C24 0.3(7) . . . . ?
C53 C48 C49 C57 177.5(4) . . . . ?
C53 C48 C49 C50 -1.6(6) . . . . ?
N3 P1 N4 C94 137.9(4) . . . . ?
N3 P1 N4 C90 -54.2(5) . . . . ?
C77 C82 C81 C80 0.4(8) . . . . ?
C77 C78 C79 C80 -1.1(8) . . . . ?
C18 C13 C14 C15 -0.6(6) . . . . ?
C18 C13 C14 C35 177.1(4) . . . . ?
C36 C37 C38 C39 -0.8(9) . . . . ?
C36 C41 C40 C39 -3.0(10) . . . . ?
C32 C31 C30 C29 0.1(8) . . . . ?
C63 C58 C57 C49 39.3(5) . . . . ?
C63 C58 C57 C64 -89.3(5) . . . . ?
C63 C58 C59 C60 -3.9(7) . . . . ?
C76 C71 C72 C73 0.4(7) . . . . ?
C76 C71 C70 C53 28.4(6) . . . . ?
C76 C71 C70 C77 151.6(4) . . . . ?
C10 C9 C8 C7 0.2(7) . . . . ?
C10 C11 C12 C3 -179.7(4) . . . . ?
C10 C11 C12 C7 -0.5(6) . . . . ?
C24 C23 C28 C27 0.4(6) . . . . ?
C24 C23 C22 C29 161.6(4) . . . . ?
C24 C23 C22 C18 35.6(5) . . . . ?
C71 C76 C75 C74 -0.5(8) . . . . ?
C71 C72 C73 C74 -1.3(8) . . . . ?
C37 C36 C35 C42 8.7(6) . . . . ?
C37 C36 C35 C14 135.8(4) . . . . ?
C37 C36 C41 C40 1.8(8) . . . . ?
C37 C38 C39 C40 -0.3(10) . . . . ?
C42 C47 C46 C45 -0.5(8) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C17 C16 C15 C14 0.2(8) . . . . ?
C17 C16 C20 C21 65.2(7) . . . . ?
C17 C16 C20 C19 -57.5(7) . . . . ?
C72 C71 C70 C53 -152.4(4) . . . . ?
C72 C71 C70 C77 -29.2(5) . . . . ?
C50 C51 C52 C53 -0.4(7) . . . . ?
C50 C51 C55 C56 -114.0(5) . . . . ?
C50 C51 C55 C54 122.9(5) . . . . ?
C50 C49 C57 C58 -78.4(5) . . . . ?
C50 C49 C57 C64 48.9(5) . . . . ?
C69 C64 C65 C66 0.9(6) . . . . ?
C69 C68 C67 C66 1.0(7) . . . . ?
C14 C13 C18 C22 -175.0(4) . . . . ?
C14 C13 C18 C17 1.7(6) . . . . ?
C65 C64 C69 C68 -1.6(6) . . . . ?
C65 C66 C67 C68 -1.7(7) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C55 C51 C52 C53 179.5(4) . . . . ?
C55 C51 C50 C49 -177.5(4) . . . . ?
C82 C77 C70 C53 55.3(5) . . . . ?
C82 C77 C70 C71 -71.9(5) . . . . ?
C82 C77 C78 C79 1.6(7) . . . . ?
C30 C29 C22 C23 -71.5(5) . . . . ?
C30 C29 C22 C18 56.5(5) . . . . ?
C30 C29 C34 C33 -0.6(7) . . . . ?
C34 C29 C22 C23 105.9(4) . . . . ?
C34 C29 C22 C18 -126.1(4) . . . . ?
C34 C29 C30 C31 0.1(7) . . . . ?
C60 C61 C62 C63 -4.4(8) . . . . ?
C47 C42 C35 C36 71.0(5) . . . . ?
C47 C42 C35 C14 -57.3(5) . . . . ?
C47 C42 C43 C44 -1.2(8) . . . . ?
C47 C46 C45 C44 0.8(9) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C8 C7 C6 C5 -179.4(5) . . . . ?
C46 C45 C44 C43 -1.3(10) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C15 C16 C20 C21 -116.3(6) . . . . ?
C15 C16 C20 C19 121.0(6) . . . . ?
C15 C14 C35 C36 -33.4(6) . . . . ?
C15 C14 C35 C42 94.3(5) . . . . ?
C59 C58 C57 C49 -145.1(4) . . . . ?
C59 C58 C57 C64 86.3(5) . . . . ?
C59 C58 C63 C62 1.3(7) . . . . ?
C59 C60 C61 C62 1.8(8) . . . . ?
C70 C77 C82 C81 178.1(4) . . . . ?
C70 C77 C78 C79 -177.8(5) . . . . ?
C70 C71 C72 C73 -178.9(4) . . . . ?
C78 C77 C82 C81 -1.3(7) . . . . ?
C78 C77 C70 C53 -125.4(4) . . . . ?
C78 C77 C70 C71 107.5(5) . . . . ?
C35 C36 C37 C38 178.2(5) . . . . ?
C35 C36 C41 C40 -176.4(5) . . . . ?
C35 C42 C47 C46 -179.4(4) . . . . ?
C35 C42 C43 C44 178.9(5) . . . . ?
C35 C14 C15 C16 -178.1(4) . . . . ?
C73 C74 C75 C76 -0.4(8) . . . . ?
C81 C80 C79 C78 0.2(9) . . . . ?
C38 C39 C40 C41 2.2(10) . . . . ?
C75 C76 C71 C72 0.6(7) . . . . ?
C75 C76 C71 C70 179.8(4) . . . . ?
C75 C74 C73 C72 1.3(8) . . . . ?
C33 C32 C31 C30 0.1(8) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
C61 C60 C59 C58 2.4(8) . . . . ?
C41 C36 C37 C38 0.1(7) . . . . ?
C41 C36 C35 C42 -173.3(4) . . . . ?
C41 C36 C35 C14 -46.2(6) . . . . ?
C94 N4 C90 C89 39.0(8) . . . . ?
C94 N4 C90 C91 -85.5(8) . . . . ?
C43 C42 C47 C46 0.7(7) . . . . ?
C43 C42 C35 C36 -109.2(5) . . . . ?
C43 C42 C35 C14 122.6(5) . . . . ?
C79 C80 C81 C82 0.1(8) . . . . ?
C20 C16 C17 C18 179.5(5) . . . . ?
C20 C16 C15 C14 -178.4(5) . . . . ?
C83 N3 C87 C86 -156.3(5) . . . . ?
C83 N3 C87 C88 83.1(7) . . . . ?
C90 N4 C94 C95 -76.6(6) . . . . ?
C90 N4 C94 C92 52.4(7) . . . . ?
C87 N3 C83 C84 69.7(8) . . . . ?
C87 N3 C83 C85 -55.4(7) . . . . ?

