#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:20 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305371 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720671.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720671
loop_
_publ_author_name
'Herniman, Julie M.'
'P Keeling, George'
'King, Rhys P.'
'Light, Mark E.'
'Kandathil Sintho, Navya'
'Snowsill, Kate'
'Reid, Gillian'
_publ_section_title
;
 Transition metal complexes with phosphine oxide appended aza-macrocycles
 - effects of ring size and denticity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5266
_journal_page_last               5275
_journal_paper_doi               10.1039/d6dt00255b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C45 H48 Co N3 O3 P3, 2(C24 H20 B), C4 H10 O'
_chemical_formula_sum            'C97 H98 B2 Co N3 O4 P3'
_chemical_formula_weight         1543.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                117.7140(10)
_cell_angle_beta                 106.0810(10)
_cell_angle_gamma                97.3950(10)
_cell_formula_units_Z            2
_cell_length_a                   16.13080(10)
_cell_length_b                   18.2809(2)
_cell_length_c                   18.4056(2)
_cell_measurement_reflns_used    66882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.9100
_cell_measurement_theta_min      2.2710
_cell_volume                     4400.22(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  20.00   0.50    1.54    --   13.07  75.00-137.25   52
  2  ω     -5.00  22.00   0.50    1.54    --   13.07  74.00 -73.97   54
  3  ω      2.00  56.00   0.50    1.54    --   13.07  57.00   0.00  108
  4  ω     -5.00  25.00   0.50    1.54    --   13.07  73.00  75.20   60
  5  ω      2.00  56.00   0.50    1.54    --   13.07  57.00 150.00  108
  6  ω     16.00  91.00   0.50    1.54    --   13.07  19.00  90.00  150
  7  ω      7.00  88.00   0.50    1.54    --   13.07  38.00   0.00  162
  8  ω      7.00  88.00   0.50    1.54    --   13.07  38.00   0.00  162
  9  ω      7.00  88.00   0.50    1.54    --   13.07  38.00 -90.00  162
 10  ω    -67.00 -25.00   0.50    1.54    --  -14.48 138.00 -34.60   84
 11  ω     16.00  64.00   0.50    1.54    --  -14.48  19.00-120.00   96
 12  ω     16.00  64.00   0.50    1.54    --  -14.48  19.00 120.00   96
 13  ω    -65.00 -22.00   0.50    1.54    --   13.07 -19.00 120.00   86
 14  ω    -65.00 -22.00   0.50    1.54    --   13.07 -19.00 150.00   86
 15  ω    -60.00  25.00   0.50    1.54    --   13.07 -57.00 -30.00  170
 16  ω    -24.00  33.00   0.50    1.54    --   13.07 -77.00-120.00  114
 17  ω    -24.00  33.00   0.50    1.54    --   13.07 -77.00-180.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013099000
_diffrn_orient_matrix_UB_12      0.0020072000
_diffrn_orient_matrix_UB_13      -0.0378564000
_diffrn_orient_matrix_UB_21      0.0214982000
_diffrn_orient_matrix_UB_22      0.0453906000
_diffrn_orient_matrix_UB_23      0.0275924000
_diffrn_orient_matrix_UB_31      0.0429142000
_diffrn_orient_matrix_UB_32      -0.0071000000
_diffrn_orient_matrix_UB_33      0.0052597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.934
_diffrn_reflns_theta_min         2.273
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         29045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0492
_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)+(0.0866P)²+2.0727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22502
_reflns_number_total             29045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00255b2.cif
_cod_data_source_block           2024rk_ksexp1pink_auto
_cod_depositor_comments
'Adding full bibliography for 7720665--7720675.cif.'
_cod_original_cell_volume        4400.22(8)
_cod_database_code               7720671
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co N P O H C B'
_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.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.905
_diffrn_oxdiff_ac3_digest_hkl    0165a5534b1fc54c66bde2b9adfd8f2e559d9b
_diffrn_oxdiff_digest_hkl
;
43d28a18433246cdf02cd5b83b074447e1f416
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: O4(0.5) O5(0.5) C100(0.5) H10A(0.5) H10B(0.5) C99(0.5) H99A(0.5)
 H99B(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) C101(0.5) H10C(0.5) H10D(0.5)
 H10E(0.5) C95(0.5) H95A(0.5) H95B(0.5) C96(0.5) H96A(0.5) H96B(0.5) C98(0.5)
 H98A(0.5) H98B(0.5) H98C(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C29(H29A,H29B), C42(H42A,H42B), C43(H43A,
 H43B), C31(H31A,H31B), C13(H13A,H13B), C15(H15A,H15B), C30(H30A,H30B),
 C100(H10A,H10B), C99(H99A,H99B), C95(H95A,H95B), C96(H96A,H96B)
2.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C71(H71), C83(H83), C81(H81), C73(H73), C75(H75), C79(H79),
 C87(H87), C78(H78), C74(H74), C80(H80), C21(H21), C6(H6), C65(H65), C27(H27),
 C86(H86), C84(H84), C66(H66), C7(H7), C26(H26), C93(H93), C8(H8), C51(H51),
 C11(H11), C85(H85), C45(H45), C89(H89), C63(H63), C59(H59), C92(H92), C2(H2),
 C20(H20), C62(H62), C9(H9), C23(H23), C25(H25), C17(H17), C4(H4), C10(H10),
 C50(H50), C60(H60), C5(H5), C3(H3), C41(H41), C49(H49), C35(H35), C61(H61),
 C67(H67), C24(H24), C53(H53), C32(H32), C90(H90), C91(H91), C19(H19), C69(H69),
  C37(H37), C47(H47), C57(H57), C18(H18), C68(H68), C54(H54), C33(H33),
 C56(H56), C55(H55), C48(H48), C34(H34), C40(H40), C39(H39), C38(H38)
2.c Idealised Me refined as rotating group:
 C94(H94A,H94B,H94C), C101(H10C,H10D,H10E), C98(H98A,H98B,H98C), C97(H97A,H97B,
 H97C)
;
_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 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.541
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.30532(2) 0.30525(2) 0.24436(2) 0.01504(5) Uani 1 1 d . . . . .
P2 P 0.20448(2) 0.43491(2) 0.31715(2) 0.01572(7) Uani 1 1 d . . . . .
P1 P 0.45151(3) 0.37324(3) 0.19690(3) 0.01756(8) Uani 1 1 d . . . . .
P3 P 0.35006(3) 0.20964(2) 0.34287(2) 0.01833(8) Uani 1 1 d . . . . .
O2 O 0.29378(7) 0.42877(7) 0.30757(7) 0.01706(19) Uani 1 1 d . . . . .
O1 O 0.43809(7) 0.34001(7) 0.25543(7) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.33670(8) 0.29481(7) 0.35729(7) 0.0203(2) Uani 1 1 d . . . . .
N3 N 0.28471(9) 0.16734(8) 0.17131(8) 0.0188(2) Uani 1 1 d . . . . .
N2 N 0.15928(8) 0.26244(8) 0.20170(8) 0.0171(2) Uani 1 1 d . . . . .
N1 N 0.27053(8) 0.28905(8) 0.11466(8) 0.0169(2) Uani 1 1 d . . . . .
C72 C 0.05376(11) 0.63298(10) 0.66364(11) 0.0239(3) Uani 1 1 d . . . . .
H72 H 0.061331 0.580645 0.659435 0.029 Uiso 1 1 calc R U . . .
C76 C 0.12160(10) 0.96141(9) 0.85143(10) 0.0184(3) Uani 1 1 d . . . . .
C71 C 0.10837(11) 0.71250(10) 0.73973(11) 0.0215(3) Uani 1 1 d . . . . .
H71 H 0.152525 0.712844 0.786501 0.026 Uiso 1 1 calc R U . . .
C16 C 0.14854(10) 0.48387(10) 0.26249(10) 0.0191(3) Uani 1 1 d . . . . .
C44 C 0.45911(11) 0.22112(10) 0.41301(10) 0.0209(3) Uani 1 1 d . . . . .
C82 C 0.19983(10) 0.88020(10) 0.92669(10) 0.0191(3) Uani 1 1 d . . . . .
C12 C 0.51486(11) 0.32052(10) 0.13364(11) 0.0222(3) Uani 1 1 d . . . . .
C83 C 0.28585(11) 0.92015(10) 0.99528(10) 0.0228(3) Uani 1 1 d . . . . .
H83 H 0.333593 0.949564 0.988702 0.027 Uiso 1 1 calc R U . . .
C81 C 0.07137(10) 0.98285(9) 0.90549(9) 0.0183(3) Uani 1 1 d . . . . .
H81 H 0.071920 0.957188 0.940120 0.022 Uiso 1 1 calc R U . . .
C73 C -0.01176(11) 0.62989(11) 0.59387(11) 0.0255(3) Uani 1 1 d . . . . .
H73 H -0.048815 0.575897 0.541676 0.031 Uiso 1 1 calc R U . . .
C70 C 0.10070(10) 0.79238(10) 0.75004(10) 0.0195(3) Uani 1 1 d . . . . .
C75 C 0.03307(11) 0.78640(10) 0.67880(10) 0.0228(3) Uani 1 1 d . . . . .
H75 H 0.024247 0.838352 0.682874 0.027 Uiso 1 1 calc R U . . .
C79 C 0.02008(11) 1.08059(10) 0.86288(11) 0.0241(3) Uani 1 1 d . . . . .
H79 H -0.013901 1.120045 0.866520 0.029 Uiso 1 1 calc R U . . .
C87 C 0.13337(11) 0.83746(11) 0.94134(11) 0.0240(3) Uani 1 1 d . . . . .
H87 H 0.074284 0.808375 0.896106 0.029 Uiso 1 1 calc R U . . .
C22 C 0.21889(10) 0.49829(10) 0.43101(10) 0.0189(3) Uani 1 1 d . . . . .
C78 C 0.07015(12) 1.06226(11) 0.80962(11) 0.0256(3) Uani 1 1 d . . . . .
H78 H 0.070990 1.089756 0.776812 0.031 Uiso 1 1 calc R U . . .
C74 C -0.02191(11) 0.70714(11) 0.60202(11) 0.0251(3) Uani 1 1 d . . . . .
H74 H -0.066511 0.706230 0.555125 0.030 Uiso 1 1 calc R U . . .
C77 C 0.11937(11) 1.00346(10) 0.80404(11) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.50928(10) 0.48726(10) 0.25876(10) 0.0195(3) Uani 1 1 d . . . . .
C88 C 0.26225(10) 0.90824(10) 0.81604(10) 0.0206(3) Uani 1 1 d . . . . .
C80 C 0.02072(10) 1.04002(10) 0.91075(10) 0.0207(3) Uani 1 1 d . . . . .
H80 H -0.013507 1.051322 0.947179 0.025 Uiso 1 1 calc R U . . .
C21 C 0.05527(11) 0.47109(12) 0.23869(12) 0.0264(3) Uani 1 1 d . . . . .
H21 H 0.019399 0.430692 0.245072 0.032 Uiso 1 1 calc R U . . .
C6 C 0.58994(11) 0.52105(11) 0.25541(12) 0.0256(3) Uani 1 1 d . . . . .
H6 H 0.615560 0.483209 0.218516 0.031 Uiso 1 1 calc R U . . .
C65 C 0.78010(11) 0.50387(11) 0.17876(11) 0.0243(3) Uani 1 1 d . . . . .
H65 H 0.741969 0.456369 0.121094 0.029 Uiso 1 1 calc R U . . .
C14 C 0.18066(10) 0.30392(10) 0.09357(10) 0.0186(3) Uani 1 1 d . . . . .
H14A H 0.154245 0.284100 0.029743 0.022 Uiso 1 1 calc R U . . .
H14B H 0.188474 0.366776 0.128452 0.022 Uiso 1 1 calc R U . . .
C27 C 0.17178(11) 0.55811(10) 0.45933(11) 0.0217(3) Uani 1 1 d . . . . .
H27 H 0.128288 0.564076 0.417197 0.026 Uiso 1 1 calc R U . . .
C28 C 0.13493(10) 0.32522(9) 0.27280(10) 0.0185(3) Uani 1 1 d . . . . .
H28A H 0.145144 0.312621 0.320829 0.022 Uiso 1 1 calc R U . . .
H28B H 0.070080 0.320176 0.248602 0.022 Uiso 1 1 calc R U . . .
C86 C 0.14950(13) 0.83544(12) 1.01866(12) 0.0290(3) Uani 1 1 d . . . . .
H86 H 0.102044 0.806236 1.025729 0.035 Uiso 1 1 calc R U . . .
C84 C 0.30385(13) 0.91822(11) 1.07307(11) 0.0284(3) Uani 1 1 d . . . . .
H84 H 0.363206 0.945651 1.117857 0.034 Uiso 1 1 calc R U . . .
C66 C 0.80070(12) 0.49050(12) 0.24943(12) 0.0279(3) Uani 1 1 d . . . . .
H66 H 0.776915 0.434620 0.238926 0.034 Uiso 1 1 calc R U . . .
C36 C 0.26723(11) 0.15160(11) 0.36036(11) 0.0237(3) Uani 1 1 d . . . . .
C29 C 0.13902(11) 0.17675(10) 0.19350(10) 0.0205(3) Uani 1 1 d . . . . .
H29A H 0.072925 0.147533 0.163050 0.025 Uiso 1 1 calc R U . . .
H29B H 0.158540 0.185027 0.253467 0.025 Uiso 1 1 calc R U . . .
C42 C 0.31089(11) 0.15353(10) 0.09538(10) 0.0213(3) Uani 1 1 d . . . . .
H42A H 0.292797 0.090589 0.051475 0.026 Uiso 1 1 calc R U . . .
H42B H 0.377480 0.176638 0.117182 0.026 Uiso 1 1 calc R U . . .
C7 C 0.51872(12) 0.33238(12) 0.06476(12) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.481332 0.361554 0.046221 0.033 Uiso 1 1 calc R U . . .
C43 C 0.26588(11) 0.19838(9) 0.05010(9) 0.0198(3) Uani 1 1 d . . . . .
H43A H 0.295723 0.200042 0.010345 0.024 Uiso 1 1 calc R U . . .
H43B H 0.201591 0.163667 0.012864 0.024 Uiso 1 1 calc R U . . .
C26 C 0.18856(12) 0.60896(11) 0.54926(11) 0.0264(3) Uani 1 1 d . . . . .
H26 H 0.156744 0.649880 0.568707 0.032 Uiso 1 1 calc R U . . .
C93 C 0.32615(11) 0.99091(10) 0.86829(11) 0.0249(3) Uani 1 1 d . . . . .
H93 H 0.315465 1.035206 0.915375 0.030 Uiso 1 1 calc R U . . .
C64 C 0.81310(11) 0.58432(11) 0.18881(11) 0.0225(3) Uani 1 1 d . . . . .
C46 C 0.73443(11) 0.67275(11) 0.12582(11) 0.0225(3) Uani 1 1 d . . . . .
C31 C 0.34675(11) 0.14675(10) 0.22981(10) 0.0210(3) Uani 1 1 d . . . . .
H31A H 0.408268 0.160769 0.230134 0.025 Uiso 1 1 calc R U . . .
H31B H 0.325796 0.084042 0.207171 0.025 Uiso 1 1 calc R U . . .
C8 C 0.57753(13) 0.30131(12) 0.02340(12) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.581347 0.310102 -0.022692 0.037 Uiso 1 1 calc R U . . .
C13 C 0.33940(10) 0.35620(10) 0.12104(10) 0.0184(3) Uani 1 1 d . . . . .
H13A H 0.323903 0.411218 0.143233 0.022 Uiso 1 1 calc R U . . .
H13B H 0.340130 0.337547 0.061434 0.022 Uiso 1 1 calc R U . . .
C51 C 0.75490(11) 0.74786(10) 0.12311(10) 0.0224(3) Uani 1 1 d . . . . .
H51 H 0.803547 0.758397 0.106177 0.027 Uiso 1 1 calc R U . . .
C11 C 0.56690(11) 0.27498(11) 0.15870(12) 0.0251(3) Uani 1 1 d . . . . .
H11 H 0.563246 0.265881 0.204651 0.030 Uiso 1 1 calc R U . . .
C85 C 0.23554(14) 0.87649(12) 1.08527(12) 0.0310(4) Uani 1 1 d . . . . .
H85 H 0.247543 0.876034 1.138558 0.037 Uiso 1 1 calc R U . . .
C45 C 0.53233(12) 0.28714(12) 0.43493(12) 0.0288(3) Uani 1 1 d . . . . .
H45 H 0.523805 0.324972 0.413441 0.035 Uiso 1 1 calc R U . . .
C89 C 0.28204(13) 0.84690(12) 0.74708(12) 0.0312(4) Uani 1 1 d . . . . .
H89 H 0.240751 0.789958 0.709073 0.037 Uiso 1 1 calc R U . . .
C63 C 0.76180(12) 0.43744(12) -0.01803(12) 0.0282(3) Uani 1 1 d . . . . .
H63 H 0.818937 0.441531 0.018730 0.034 Uiso 1 1 calc R U . . .
C15 C 0.11584(10) 0.25550(10) 0.11476(10) 0.0196(3) Uani 1 1 d . . . . .
H15A H 0.063913 0.278985 0.115784 0.024 Uiso 1 1 calc R U . . .
H15B H 0.092040 0.193539 0.066791 0.024 Uiso 1 1 calc R U . . .
C59 C 0.64504(12) 0.49820(12) -0.04670(13) 0.0287(3) Uani 1 1 d . . . . .
H59 H 0.619502 0.544628 -0.029513 0.034 Uiso 1 1 calc R U . . .
C92 C 0.40443(12) 1.01131(12) 0.85461(13) 0.0322(4) Uani 1 1 d . . . . .
H92 H 0.446059 1.068103 0.892209 0.039 Uiso 1 1 calc R U . . .
C2 C 0.47213(12) 0.54373(11) 0.31343(11) 0.0261(3) Uani 1 1 d . . . . .
H2 H 0.418081 0.521181 0.317209 0.031 Uiso 1 1 calc R U . . .
C20 C 0.01562(13) 0.51825(15) 0.20554(15) 0.0357(4) Uani 1 1 d . . . . .
H20 H -0.047420 0.510934 0.190264 0.043 Uiso 1 1 calc R U . . .
C62 C 0.71309(13) 0.35971(13) -0.09859(13) 0.0322(4) Uani 1 1 d . . . . .
H62 H 0.736754 0.311988 -0.115274 0.039 Uiso 1 1 calc R U . . .
C9 C 0.63051(13) 0.25744(12) 0.05002(13) 0.0332(4) Uani 1 1 d . . . . .
H9 H 0.671502 0.237174 0.022645 0.040 Uiso 1 1 calc R U . . .
C23 C 0.28236(13) 0.48917(12) 0.49276(11) 0.0284(3) Uani 1 1 d . . . . .
H23 H 0.314415 0.448405 0.473682 0.034 Uiso 1 1 calc R U . . .
C25 C 0.25169(14) 0.59983(12) 0.61035(12) 0.0318(4) Uani 1 1 d . . . . .
H25 H 0.263163 0.634614 0.671792 0.038 Uiso 1 1 calc R U . . .
C30 C 0.18778(11) 0.11997(10) 0.14099(10) 0.0218(3) Uani 1 1 d . . . . .
H30A H 0.184309 0.068918 0.147374 0.026 Uiso 1 1 calc R U . . .
H30B H 0.156628 0.098711 0.077212 0.026 Uiso 1 1 calc R U . . .
C17 C 0.20073(11) 0.54161(11) 0.25110(11) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.263953 0.549904 0.266900 0.029 Uiso 1 1 calc R U . . .
C58 C 0.73009(11) 0.51003(11) 0.01118(11) 0.0238(3) Uani 1 1 d . . . . .
C4 C 0.59430(13) 0.66539(12) 0.35806(12) 0.0317(4) Uani 1 1 d . . . . .
H4 H 0.622870 0.726217 0.391229 0.038 Uiso 1 1 calc R U . . .
C10 C 0.62442(13) 0.24279(12) 0.11598(13) 0.0313(4) Uani 1 1 d . . . . .
H10 H 0.659443 0.210803 0.132084 0.038 Uiso 1 1 calc R U . . .
C50 C 0.70693(12) 0.80810(11) 0.14422(11) 0.0253(3) Uani 1 1 d . . . . .
H50 H 0.723499 0.858392 0.141679 0.030 Uiso 1 1 calc R U . . .
C60 C 0.59628(13) 0.42180(13) -0.12804(13) 0.0344(4) Uani 1 1 d . . . . .
H60 H 0.539579 0.417624 -0.165564 0.041 Uiso 1 1 calc R U . . .
C5 C 0.63271(12) 0.60974(12) 0.30585(12) 0.0299(4) Uani 1 1 d . . . . .
H5 H 0.688381 0.632421 0.304654 0.036 Uiso 1 1 calc R U . . .
C3 C 0.51415(13) 0.63241(12) 0.36199(12) 0.0317(4) Uani 1 1 d . . . . .
H3 H 0.488154 0.670684 0.397977 0.038 Uiso 1 1 calc R U . . .
C52 C 0.88659(11) 0.64033(11) 0.10056(12) 0.0253(3) Uani 1 1 d . . . . .
C41 C 0.23389(13) 0.20030(14) 0.42405(13) 0.0319(4) Uani 1 1 d . . . . .
H41 H 0.252493 0.261766 0.453732 0.038 Uiso 1 1 calc R U . . .
C49 C 0.63556(13) 0.79493(12) 0.16876(13) 0.0307(4) Uani 1 1 d . . . . .
H49 H 0.603148 0.836037 0.183788 0.037 Uiso 1 1 calc R U . . .
C35 C 0.47164(13) 0.16596(12) 0.44530(13) 0.0321(4) Uani 1 1 d . . . . .
H35 H 0.421418 0.120952 0.430274 0.039 Uiso 1 1 calc R U . . .
C61 C 0.62977(13) 0.35199(13) -0.15460(13) 0.0342(4) Uani 1 1 d . . . . .
H61 H 0.596563 0.299604 -0.210103 0.041 Uiso 1 1 calc R U . . .
C67 C 0.85532(13) 0.55760(13) 0.33463(13) 0.0317(4) Uani 1 1 d . . . . .
H67 H 0.870129 0.548592 0.382908 0.038 Uiso 1 1 calc R U . . .
C24 C 0.29836(15) 0.54018(14) 0.58243(12) 0.0363(4) Uani 1 1 d . . . . .
H24 H 0.341451 0.534171 0.624803 0.044 Uiso 1 1 calc R U . . .
C53 C 0.91217(12) 0.59745(14) 0.02827(14) 0.0330(4) Uani 1 1 d . . . . .
H53 H 0.870918 0.544510 -0.022618 0.040 Uiso 1 1 calc R U . . .
C32 C 0.61800(13) 0.29732(15) 0.48847(14) 0.0378(4) Uani 1 1 d . . . . .
H32 H 0.668386 0.342070 0.503307 0.045 Uiso 1 1 calc R U . . .
C90 C 0.35965(15) 0.86590(14) 0.73195(15) 0.0442(5) Uani 1 1 d . . . . .
H90 H 0.370419 0.822183 0.684483 0.053 Uiso 1 1 calc R U . . .
C91 C 0.42118(14) 0.94813(15) 0.78572(15) 0.0408(5) Uani 1 1 d . . . . .
H91 H 0.474265 0.961183 0.775574 0.049 Uiso 1 1 calc R U . . .
C19 C 0.06785(14) 0.57559(15) 0.19487(15) 0.0382(4) Uani 1 1 d . . . . .
H19 H 0.040414 0.607689 0.172404 0.046 Uiso 1 1 calc R U . . .
C69 C 0.86610(15) 0.65108(12) 0.27660(13) 0.0357(4) Uani 1 1 d . . . . .
H69 H 0.888176 0.707705 0.288113 0.043 Uiso 1 1 calc R U . . .
C37 C 0.23991(15) 0.06154(12) 0.31787(13) 0.0370(4) Uani 1 1 d . . . . .
H37 H 0.262460 0.027964 0.274785 0.044 Uiso 1 1 calc R U . . .
C47 C 0.66009(13) 0.66129(13) 0.14954(14) 0.0326(4) Uani 1 1 d . . . . .
H47 H 0.641987 0.610502 0.150841 0.039 Uiso 1 1 calc R U . . .
C57 C 0.94937(12) 0.72041(13) 0.17024(15) 0.0342(4) Uani 1 1 d . . . . .
H57 H 0.934237 0.754440 0.219371 0.041 Uiso 1 1 calc R U . . .
C18 C 0.15976(14) 0.58695(13) 0.21650(14) 0.0333(4) Uani 1 1 d . . . . .
H18 H 0.194768 0.625725 0.207685 0.040 Uiso 1 1 calc R U . . .
B2 B 0.17223(11) 0.88564(11) 0.83660(11) 0.0182(3) Uani 1 1 d . . . . .
C68 C 0.88795(15) 0.63856(14) 0.34763(13) 0.0381(4) Uani 1 1 d . . . . .
H68 H 0.925552 0.685843 0.405618 0.046 Uiso 1 1 calc R U . . .
C54 C 0.99560(14) 0.62909(17) 0.02772(17) 0.0416(5) Uani 1 1 d . . . . .
H54 H 1.010299 0.597234 -0.022368 0.050 Uiso 1 1 calc R U . . .
C33 C 0.63062(14) 0.24248(15) 0.52055(14) 0.0400(5) Uani 1 1 d . . . . .
H33 H 0.689582 0.249971 0.557127 0.048 Uiso 1 1 calc R U . . .
C56 C 1.03342(13) 0.75262(15) 0.17084(18) 0.0417(5) Uani 1 1 d . . . . .
H56 H 1.074312 0.806493 0.220559 0.050 Uiso 1 1 calc R U . . .
C55 C 1.05696(13) 0.70709(16) 0.10040(18) 0.0424(5) Uani 1 1 d . . . . .
H55 H 1.114279 0.728391 0.101122 0.051 Uiso 1 1 calc R U . . .
C48 C 0.61207(14) 0.72072(14) 0.17108(16) 0.0376(4) Uani 1 1 d . . . . .
H48 H 0.562900 0.710467 0.187483 0.045 Uiso 1 1 calc R U . . .
C34 C 0.55792(15) 0.17705(14) 0.49959(15) 0.0423(5) Uani 1 1 d . . . . .
H34 H 0.566693 0.139960 0.522012 0.051 Uiso 1 1 calc R U . . .
O4 O 0.53248(18) 0.09762(19) 0.63314(18) 0.0319(5) Uani 0.5 1 d . . P . .
C40 C 0.17338(16) 0.15827(17) 0.44368(16) 0.0454(5) Uani 1 1 d . . . . .
H40 H 0.149709 0.191128 0.486023 0.055 Uiso 1 1 calc R U . . .
O5 O 0.13011(18) -0.04251(18) 0.52361(16) 0.0304(5) Uani 0.5 1 d . . P . .
B1 B 0.79071(12) 0.60128(12) 0.10520(12) 0.0223(3) Uani 1 1 d . . . . .
C39 C 0.14744(17) 0.06880(19) 0.40185(17) 0.0546(7) Uani 1 1 d . . . . .
H39 H 0.107495 0.040563 0.416818 0.065 Uiso 1 1 calc R U . . .
C38 C 0.17940(18) 0.02092(15) 0.33878(16) 0.0516(6) Uani 1 1 d . . . . .
H38 H 0.160077 -0.040542 0.309092 0.062 Uiso 1 1 calc R U . . .
C100 C 0.6091(3) 0.1098(2) 0.7022(2) 0.0304(7) Uani 0.5 1 d . . P . .
H10A H 0.611031 0.053435 0.696137 0.036 Uiso 0.5 1 calc R U P . .
H10B H 0.606206 0.148007 0.760496 0.036 Uiso 0.5 1 calc R U P . .
C99 C 0.4496(3) 0.0634(3) 0.6347(3) 0.0340(8) Uani 0.5 1 d . . P . .
H99A H 0.445049 0.103006 0.691713 0.041 Uiso 0.5 1 calc R U P . .
H99B H 0.446507 0.006448 0.629131 0.041 Uiso 0.5 1 calc R U P . .
C94 C 0.1406(4) 0.1050(3) 0.6185(2) 0.0488(12) Uani 0.5 1 d . . P . .
H94A H 0.187147 0.121167 0.599412 0.073 Uiso 0.5 1 calc R U P . .
H94B H 0.154595 0.149256 0.680568 0.073 Uiso 0.5 1 calc R U P . .
H94C H 0.081405 0.100640 0.580937 0.073 Uiso 0.5 1 calc R U P . .
C101 C 0.6911(3) 0.1501(4) 0.6963(3) 0.0455(11) Uani 0.5 1 d . . P . .
H10C H 0.698049 0.108572 0.642242 0.068 Uiso 0.5 1 calc R U P . .
H10D H 0.744533 0.166515 0.748405 0.068 Uiso 0.5 1 calc R U P . .
H10E H 0.684875 0.201910 0.694408 0.068 Uiso 0.5 1 calc R U P . .
C95 C 0.1386(3) 0.0193(3) 0.6104(2) 0.0404(9) Uani 0.5 1 d . . P . .
H95A H 0.195081 0.025500 0.654557 0.049 Uiso 0.5 1 calc R U P . .
H95B H 0.086950 -0.000678 0.622571 0.049 Uiso 0.5 1 calc R U P . .
C96 C 0.1300(4) -0.1250(3) 0.5125(3) 0.0507(11) Uani 0.5 1 d . . P . .
H96A H 0.078078 -0.148081 0.522419 0.061 Uiso 0.5 1 calc R U P . .
H96B H 0.186434 -0.119143 0.556412 0.061 Uiso 0.5 1 calc R U P . .
C98 C 0.3733(3) 0.0532(3) 0.5586(4) 0.0475(11) Uani 0.5 1 d . . P . .
H98A H 0.380277 0.016577 0.502789 0.071 Uiso 0.5 1 calc R U P . .
H98B H 0.374425 0.110353 0.566837 0.071 Uiso 0.5 1 calc R U P . .
H98C H 0.315539 0.026172 0.556607 0.071 Uiso 0.5 1 calc R U P . .
C97 C 0.1233(4) -0.1860(4) 0.4201(4) 0.0609(15) Uani 0.5 1 d . . P . .
H97A H 0.066729 -0.192542 0.376905 0.091 Uiso 0.5 1 calc R U P . .
H97B H 0.124100 -0.242622 0.412407 0.091 Uiso 0.5 1 calc R U P . .
H97C H 0.174757 -0.162663 0.410520 0.091 Uiso 0.5 1 calc R U P . .
H77 H 0.1532(14) 0.9899(14) 0.7675(15) 0.028(5) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
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
O2 Co1 O1 97.65(4) . . ?
O2 Co1 O3 95.20(4) . . ?
O2 Co1 N3 166.93(5) . . ?
O2 Co1 N2 85.00(4) . . ?
O2 Co1 N1 95.92(4) . . ?
O1 Co1 O3 96.05(4) . . ?
O1 Co1 N3 95.29(5) . . ?
O1 Co1 N2 166.74(4) . . ?
O1 Co1 N1 84.47(4) . . ?
O3 Co1 N3 85.30(4) . . ?
O3 Co1 N2 96.65(5) . . ?
O3 Co1 N1 168.69(4) . . ?
N3 Co1 N2 81.96(5) . . ?
N3 Co1 N1 83.41(5) . . ?
N1 Co1 N2 82.33(5) . . ?
O2 P2 C16 112.36(7) . . ?
O2 P2 C22 111.68(7) . . ?
O2 P2 C28 107.45(6) . . ?
C16 P2 C22 106.72(7) . . ?
C16 P2 C28 111.27(7) . . ?
C22 P2 C28 107.29(7) . . ?
O1 P1 C12 113.06(7) . . ?
O1 P1 C1 112.66(7) . . ?
O1 P1 C13 108.00(6) . . ?
C12 P1 C1 106.74(7) . . ?
C12 P1 C13 109.35(7) . . ?
C1 P1 C13 106.82(7) . . ?
O3 P3 C44 113.35(7) . . ?
O3 P3 C36 112.31(7) . . ?
O3 P3 C31 107.36(7) . . ?
C44 P3 C36 107.34(8) . . ?
C44 P3 C31 104.74(7) . . ?
C36 P3 C31 111.55(8) . . ?
P2 O2 Co1 116.13(6) . . ?
P1 O1 Co1 115.12(6) . . ?
P3 O3 Co1 115.30(6) . . ?
C42 N3 Co1 103.18(9) . . ?
C42 N3 C30 112.02(12) . . ?
C31 N3 Co1 107.84(9) . . ?
C31 N3 C42 111.06(12) . . ?
C31 N3 C30 112.62(12) . . ?
C30 N3 Co1 109.60(9) . . ?
C28 N2 Co1 107.63(9) . . ?
C28 N2 C29 110.30(11) . . ?
C28 N2 C15 112.78(12) . . ?
C29 N2 Co1 104.56(9) . . ?
C29 N2 C15 111.86(11) . . ?
C15 N2 Co1 109.30(9) . . ?
C14 N1 Co1 105.41(8) . . ?
C14 N1 C43 111.59(12) . . ?
C43 N1 Co1 108.15(9) . . ?
C13 N1 Co1 108.13(9) . . ?
C13 N1 C14 110.12(11) . . ?
C13 N1 C43 113.07(11) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C73 C72 C71 120.32(15) . . ?
C81 C76 C77 115.23(14) . . ?
C81 C76 B2 122.92(13) . . ?
C77 C76 B2 121.62(13) . . ?
C72 C71 H71 118.7 . . ?
C72 C71 C70 122.64(15) . . ?
C70 C71 H71 118.7 . . ?
C21 C16 P2 120.91(12) . . ?
C17 C16 P2 118.53(12) . . ?
C17 C16 C21 120.31(14) . . ?
C45 C44 P3 117.93(13) . . ?
C45 C44 C35 120.22(16) . . ?
C35 C44 P3 121.85(13) . . ?
C83 C82 C87 115.23(14) . . ?
C83 C82 B2 124.78(14) . . ?
C87 C82 B2 119.89(14) . . ?
C7 C12 P1 119.69(13) . . ?
C11 C12 P1 119.73(12) . . ?
C11 C12 C7 120.29(15) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 C82 122.28(16) . . ?
C84 C83 H83 118.9 . . ?
C76 C81 H81 118.5 . . ?
C80 C81 C76 123.02(14) . . ?
C80 C81 H81 118.5 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.67(15) . . ?
C74 C73 H73 120.7 . . ?
C71 C70 B2 121.67(14) . . ?
C75 C70 C71 115.24(14) . . ?
C75 C70 B2 122.91(14) . . ?
C70 C75 H75 118.6 . . ?
C74 C75 C70 122.70(15) . . ?
C74 C75 H75 118.6 . . ?
C78 C79 H79 120.7 . . ?
C78 C79 C80 118.63(15) . . ?
C80 C79 H79 120.7 . . ?
C82 C87 H87 118.3 . . ?
C86 C87 C82 123.49(16) . . ?
C86 C87 H87 118.3 . . ?
C27 C22 P2 122.09(12) . . ?
C23 C22 P2 117.80(12) . . ?
C23 C22 C27 120.05(14) . . ?
C79 C78 H78 119.9 . . ?
C79 C78 C77 120.29(15) . . ?
C77 C78 H78 119.9 . . ?
C73 C74 C75 120.41(16) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C76 C77 H77 116.3(13) . . ?
C78 C77 C76 122.61(15) . . ?
C78 C77 H77 121.1(13) . . ?
C6 C1 P1 122.48(12) . . ?
C6 C1 C2 119.42(15) . . ?
C2 C1 P1 118.08(12) . . ?
C93 C88 B2 121.90(13) . . ?
C89 C88 C93 114.93(14) . . ?
C89 C88 B2 123.17(14) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 C81 120.19(14) . . ?
C79 C80 H80 119.9 . . ?
C16 C21 H21 120.4 . . ?
C20 C21 C16 119.28(16) . . ?
C20 C21 H21 120.4 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.12(16) . . ?
C5 C6 H6 119.9 . . ?
C66 C65 H65 118.5 . . ?
C66 C65 C64 123.02(16) . . ?
C64 C65 H65 118.5 . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N1 C14 C15 111.40(12) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 119.95(16) . . ?
C26 C27 H27 120.0 . . ?
P2 C28 H28A 109.8 . . ?
P2 C28 H28B 109.8 . . ?
N2 C28 P2 109.25(9) . . ?
N2 C28 H28A 109.8 . . ?
N2 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C87 C86 H86 120.3 . . ?
C85 C86 C87 119.38(17) . . ?
C85 C86 H86 120.3 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.42(16) . . ?
C85 C84 H84 119.8 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.72(16) . . ?
C67 C66 H66 119.6 . . ?
C41 C36 P3 117.53(13) . . ?
C37 C36 P3 122.80(14) . . ?
C37 C36 C41 119.53(17) . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 C30 110.63(12) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N3 C42 H42A 109.3 . . ?
N3 C42 H42B 109.3 . . ?
N3 C42 C43 111.43(12) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C12 C7 H7 120.1 . . ?
C8 C7 C12 119.79(17) . . ?
C8 C7 H7 120.1 . . ?
N1 C43 C42 113.23(12) . . ?
N1 C43 H43A 108.9 . . ?
N1 C43 H43B 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.83(16) . . ?
C25 C26 H26 120.1 . . ?
C88 C93 H93 118.3 . . ?
C92 C93 C88 123.33(15) . . ?
C92 C93 H93 118.3 . . ?
C65 C64 B1 123.80(15) . . ?
C69 C64 C65 114.36(15) . . ?
C69 C64 B1 121.83(15) . . ?
C51 C46 C47 114.78(15) . . ?
C51 C46 B1 125.04(14) . . ?
C47 C46 B1 120.18(14) . . ?
P3 C31 H31A 109.7 . . ?
P3 C31 H31B 109.7 . . ?
N3 C31 P3 109.70(10) . . ?
N3 C31 H31A 109.7 . . ?
N3 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.49(17) . . ?
C9 C8 H8 120.3 . . ?
P1 C13 H13A 109.7 . . ?
P1 C13 H13B 109.7 . . ?
N1 C13 P1 109.81(10) . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C46 C51 H51 118.6 . . ?
C50 C51 C46 122.84(15) . . ?
C50 C51 H51 118.6 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.56(16) . . ?
C10 C11 H11 120.2 . . ?
C86 C85 C84 119.19(16) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C44 C45 H45 120.3 . . ?
C32 C45 C44 119.42(18) . . ?
C32 C45 H45 120.3 . . ?
C88 C89 H89 118.6 . . ?
C90 C89 C88 122.74(17) . . ?
C90 C89 H89 118.6 . . ?
C62 C63 H63 118.6 . . ?
C62 C63 C58 122.87(17) . . ?
C58 C63 H63 118.6 . . ?
N2 C15 C14 113.17(12) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C60 C59 C58 123.12(18) . . ?
C93 C92 H92 120.2 . . ?
C91 C92 C93 119.52(17) . . ?
C91 C92 H92 120.2 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.07(15) . . ?
C3 C2 H2 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.01(17) . . ?
C19 C20 H20 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.00(18) . . ?
C61 C62 H62 120.0 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.86(16) . . ?
C10 C9 H9 119.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.48(16) . . ?
C24 C23 H23 120.3 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.40(16) . . ?
C24 C25 H25 119.8 . . ?
N3 C30 C29 112.42(12) . . ?
N3 C30 H30A 109.1 . . ?
N3 C30 H30B 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.59(16) . . ?
C18 C17 H17 120.2 . . ?
C63 C58 B1 121.40(15) . . ?
C59 C58 C63 114.83(16) . . ?
C59 C58 B1 123.76(15) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.21(17) . . ?
C3 C4 H4 119.9 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 119.95(17) . . ?
C9 C10 H10 120.0 . . ?
C51 C50 H50 119.8 . . ?
C49 C50 C51 120.32(16) . . ?
C49 C50 H50 119.8 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.36(18) . . ?
C61 C60 H60 119.8 . . ?
C6 C5 C4 120.10(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C2 C3 C4 120.04(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C53 C52 B1 123.92(16) . . ?
C57 C52 C53 114.34(16) . . ?
C57 C52 B1 121.74(16) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 C36 119.7(2) . . ?
C40 C41 H41 120.2 . . ?
C50 C49 H49 120.6 . . ?
C50 C49 C48 118.79(17) . . ?
C48 C49 H49 120.6 . . ?
C44 C35 H35 120.0 . . ?
C34 C35 C44 119.97(18) . . ?
C34 C35 H35 120.0 . . ?
C62 C61 H61 120.6 . . ?
C60 C61 C62 118.79(18) . . ?
C60 C61 H61 120.6 . . ?
C66 C67 H67 121.0 . . ?
C66 C67 C68 118.04(17) . . ?
C68 C67 H67 121.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.29(18) . . ?
C25 C24 H24 119.9 . . ?
C52 C53 H53 118.5 . . ?
C54 C53 C52 123.0(2) . . ?
C54 C53 H53 118.5 . . ?
C45 C32 H32 119.8 . . ?
C45 C32 C33 120.44(19) . . ?
C33 C32 H32 119.8 . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.29(18) . . ?
C91 C90 H90 119.9 . . ?
C92 C91 H91 120.4 . . ?
C90 C91 C92 119.19(17) . . ?
C90 C91 H91 120.4 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.83(17) . . ?
C18 C19 H19 119.6 . . ?
C64 C69 H69 118.4 . . ?
C68 C69 C64 123.24(18) . . ?
C68 C69 H69 118.4 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.02(17) . . ?
C48 C47 H47 118.5 . . ?
C52 C57 H57 118.4 . . ?
C56 C57 C52 123.1(2) . . ?
C56 C57 H57 118.4 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.94(17) . . ?
C19 C18 H18 120.0 . . ?
C76 B2 C70 108.36(12) . . ?
C82 B2 C76 108.28(12) . . ?
C82 B2 C70 110.12(12) . . ?
C82 B2 C88 111.24(13) . . ?
C88 B2 C76 110.13(12) . . ?
C88 B2 C70 108.66(12) . . ?
C67 C68 C69 120.58(18) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.46(18) . . ?
C34 C33 H33 119.8 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.5(2) . . ?
C55 C56 H56 119.8 . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.86(18) . . ?
C56 C55 H55 120.6 . . ?
C49 C48 C47 120.23(17) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C100 O4 C99 113.3(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C95 O5 C96 112.4(3) . . ?
C46 B1 C64 106.51(13) . . ?
C46 B1 C52 110.09(13) . . ?
C58 B1 C64 109.86(13) . . ?
C58 B1 C46 110.94(13) . . ?
C58 B1 C52 109.47(14) . . ?
C52 B1 C64 109.93(13) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
O4 C100 H10A 110.1 . . ?
O4 C100 H10B 110.1 . . ?
O4 C100 C101 108.2(3) . . ?
H10A C100 H10B 108.4 . . ?
C101 C100 H10A 110.1 . . ?
C101 C100 H10B 110.1 . . ?
O4 C99 H99A 110.0 . . ?
O4 C99 H99B 110.0 . . ?
O4 C99 C98 108.5(3) . . ?
H99A C99 H99B 108.4 . . ?
C98 C99 H99A 110.0 . . ?
C98 C99 H99B 110.0 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O5 C95 C94 109.8(3) . . ?
O5 C95 H95A 109.7 . . ?
O5 C95 H95B 109.7 . . ?
C94 C95 H95A 109.7 . . ?
C94 C95 H95B 109.7 . . ?
H95A C95 H95B 108.2 . . ?
O5 C96 H96A 109.8 . . ?
O5 C96 H96B 109.8 . . ?
O5 C96 C97 109.2(4) . . ?
H96A C96 H96B 108.3 . . ?
C97 C96 H96A 109.8 . . ?
C97 C96 H96B 109.8 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
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 O2 2.0669(10) . ?
Co1 O1 2.0783(11) . ?
Co1 O3 2.1034(11) . ?
Co1 N3 2.1582(13) . ?
Co1 N2 2.1697(13) . ?
Co1 N1 2.1584(12) . ?
P2 O2 1.5108(11) . ?
P2 C16 1.7805(15) . ?
P2 C22 1.7861(15) . ?
P2 C28 1.8267(15) . ?
P1 O1 1.5100(11) . ?
P1 C12 1.7884(15) . ?
P1 C1 1.7929(16) . ?
P1 C13 1.8354(15) . ?
P3 O3 1.5081(11) . ?
P3 C44 1.7888(16) . ?
P3 C36 1.7904(17) . ?
P3 C31 1.8310(15) . ?
N3 C42 1.4904(19) . ?
N3 C31 1.476(2) . ?
N3 C30 1.492(2) . ?
N2 C28 1.4792(19) . ?
N2 C29 1.4847(19) . ?
N2 C15 1.4949(19) . ?
N1 C14 1.4879(19) . ?
N1 C43 1.5007(19) . ?
N1 C13 1.4825(19) . ?
C72 H72 0.9500 . ?
C72 C71 1.394(2) . ?
C72 C73 1.391(3) . ?
C76 C81 1.402(2) . ?
C76 C77 1.402(2) . ?
C76 B2 1.650(2) . ?
C71 H71 0.9500 . ?
C71 C70 1.409(2) . ?
C16 C21 1.400(2) . ?
C16 C17 1.394(2) . ?
C44 C45 1.389(2) . ?
C44 C35 1.398(2) . ?
C82 C83 1.401(2) . ?
C82 C87 1.405(2) . ?
C82 B2 1.647(2) . ?
C12 C7 1.398(2) . ?
C12 C11 1.390(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(2) . ?
C81 H81 0.9500 . ?
C81 C80 1.392(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(3) . ?
C70 C75 1.402(2) . ?
C70 B2 1.651(2) . ?
C75 H75 0.9500 . ?
C75 C74 1.398(2) . ?
C79 H79 0.9500 . ?
C79 C78 1.389(2) . ?
C79 C80 1.390(2) . ?
C87 H87 0.9500 . ?
C87 C86 1.393(2) . ?
C22 C27 1.396(2) . ?
C22 C23 1.394(2) . ?
C78 H78 0.9500 . ?
C78 C77 1.399(2) . ?
C74 H74 0.9500 . ?
C77 H77 0.95(2) . ?
C1 C6 1.397(2) . ?
C1 C2 1.402(2) . ?
C88 C93 1.403(2) . ?
C88 C89 1.401(2) . ?
C88 B2 1.649(2) . ?
C80 H80 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.393(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(2) . ?
C65 C64 1.404(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.529(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.390(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C86 H86 0.9500 . ?
C86 C85 1.388(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.388(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(3) . ?
C36 C41 1.399(3) . ?
C36 C37 1.393(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.532(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C25 1.383(3) . ?
C93 H93 0.9500 . ?
C93 C92 1.392(2) . ?
C64 C69 1.401(3) . ?
C64 B1 1.661(2) . ?
C46 C51 1.397(2) . ?
C46 C47 1.408(2) . ?
C46 B1 1.646(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C50 1.397(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(2) . ?
C85 H85 0.9500 . ?
C45 H45 0.9500 . ?
C45 C32 1.387(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.392(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.394(3) . ?
C63 C58 1.406(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C59 H59 0.9500 . ?
C59 C58 1.401(2) . ?
C59 C60 1.389(3) . ?
C92 H92 0.9500 . ?
C92 C91 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C58 B1 1.640(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C3 1.390(3) . ?
C10 H10 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.380(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(3) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C52 C53 1.404(3) . ?
C52 C57 1.402(3) . ?
C52 B1 1.660(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.391(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(3) . ?
C61 H61 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.387(3) . ?
C24 H24 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.400(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.383(3) . ?
C91 H91 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.389(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.402(3) . ?
C18 H18 0.9500 . ?
C68 H68 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.390(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.367(4) . ?
C55 H55 0.9500 . ?
C48 H48 0.9500 . ?
C34 H34 0.9500 . ?
O4 C100 1.409(4) . ?
O4 C99 1.415(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.385(4) . ?
O5 C95 1.416(4) . ?
O5 C96 1.424(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.372(4) . ?
C38 H38 0.9500 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.486(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.502(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C95 1.498(6) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.501(7) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
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 N3 C42 C43 -48.32(13) . . . . ?
Co1 N3 C31 P3 40.69(12) . . . . ?
Co1 N3 C30 C29 -19.18(15) . . . . ?
Co1 N2 C28 P2 40.25(11) . . . . ?
Co1 N2 C29 C30 -48.16(13) . . . . ?
Co1 N2 C15 C14 -16.94(14) . . . . ?
Co1 N1 C14 C15 -45.78(13) . . . . ?
Co1 N1 C43 C42 -15.85(15) . . . . ?
Co1 N1 C13 P1 37.34(11) . . . . ?
P2 C16 C21 C20 172.56(15) . . . . ?
P2 C16 C17 C18 -173.80(14) . . . . ?
P2 C22 C27 C26 -176.87(12) . . . . ?
P2 C22 C23 C24 177.17(15) . . . . ?
P1 C12 C7 C8 171.30(14) . . . . ?
P1 C12 C11 C10 -172.40(14) . . . . ?
P1 C1 C6 C5 -178.85(13) . . . . ?
P1 C1 C2 C3 -179.56(14) . . . . ?
P3 C44 C45 C32 -179.36(14) . . . . ?
P3 C44 C35 C34 179.79(16) . . . . ?
P3 C36 C41 C40 -176.32(16) . . . . ?
P3 C36 C37 C38 175.95(18) . . . . ?
O2 P2 C16 C21 159.29(13) . . . . ?
O2 P2 C16 C17 -26.51(15) . . . . ?
O2 P2 C22 C27 138.18(12) . . . . ?
O2 P2 C22 C23 -39.10(15) . . . . ?
O2 P2 C28 N2 -29.96(12) . . . . ?
O1 P1 C12 C7 168.24(13) . . . . ?
O1 P1 C12 C11 -17.97(16) . . . . ?
O1 P1 C1 C6 122.68(13) . . . . ?
O1 P1 C1 C2 -56.19(15) . . . . ?
O1 P1 C13 N1 -20.23(12) . . . . ?
O3 P3 C44 C45 -33.76(15) . . . . ?
O3 P3 C44 C35 146.33(14) . . . . ?
O3 P3 C36 C41 -32.09(16) . . . . ?
O3 P3 C36 C37 152.24(15) . . . . ?
O3 P3 C31 N3 -32.19(12) . . . . ?
N3 C42 C43 N1 45.08(17) . . . . ?
N2 C29 C30 N3 46.67(17) . . . . ?
N1 C14 C15 N2 43.35(17) . . . . ?
C72 C71 C70 C75 1.0(2) . . . . ?
C72 C71 C70 B2 -174.29(14) . . . . ?
C72 C73 C74 C75 0.3(2) . . . . ?
C76 C81 C80 C79 -1.7(2) . . . . ?
C71 C72 C73 C74 -0.5(2) . . . . ?
C71 C70 C75 C74 -1.2(2) . . . . ?
C71 C70 B2 C76 -155.65(13) . . . . ?
C71 C70 B2 C82 -37.38(18) . . . . ?
C71 C70 B2 C88 84.69(17) . . . . ?
C16 P2 O2 Co1 -119.34(7) . . . . ?
C16 P2 C22 C27 15.03(15) . . . . ?
C16 P2 C22 C23 -162.25(13) . . . . ?
C16 P2 C28 N2 93.43(11) . . . . ?
C16 C21 C20 C19 1.2(3) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C44 P3 O3 Co1 121.76(7) . . . . ?
C44 P3 C36 C41 93.14(15) . . . . ?
C44 P3 C36 C37 -82.53(17) . . . . ?
C44 P3 C31 N3 -152.95(11) . . . . ?
C44 C45 C32 C33 -0.5(3) . . . . ?
C44 C35 C34 C33 -0.4(3) . . . . ?
C82 C83 C84 C85 -0.6(2) . . . . ?
C82 C87 C86 C85 -0.8(3) . . . . ?
C12 P1 O1 Co1 -129.55(7) . . . . ?
C12 P1 C1 C6 -1.99(16) . . . . ?
C12 P1 C1 C2 179.14(13) . . . . ?
C12 P1 C13 N1 103.18(11) . . . . ?
C12 C7 C8 C9 1.2(3) . . . . ?
C12 C11 C10 C9 1.0(3) . . . . ?
C83 C82 C87 C86 1.3(2) . . . . ?
C83 C82 B2 C76 -98.27(16) . . . . ?
C83 C82 B2 C70 143.42(14) . . . . ?
C83 C82 B2 C88 22.9(2) . . . . ?
C83 C84 C85 C86 1.1(3) . . . . ?
C81 C76 C77 C78 -0.4(2) . . . . ?
C81 C76 B2 C82 -29.36(19) . . . . ?
C81 C76 B2 C70 90.07(16) . . . . ?
C81 C76 B2 C88 -151.19(14) . . . . ?
C73 C72 C71 C70 -0.1(2) . . . . ?
C70 C75 C74 C73 0.6(2) . . . . ?
C75 C70 B2 C76 29.44(19) . . . . ?
C75 C70 B2 C82 147.71(14) . . . . ?
C75 C70 B2 C88 -90.22(17) . . . . ?
C79 C78 C77 C76 -0.6(3) . . . . ?
C87 C82 C83 C84 -0.6(2) . . . . ?
C87 C82 B2 C76 77.73(17) . . . . ?
C87 C82 B2 C70 -40.58(18) . . . . ?
C87 C82 B2 C88 -161.11(13) . . . . ?
C87 C86 C85 C84 -0.4(3) . . . . ?
C22 P2 O2 Co1 120.78(7) . . . . ?
C22 P2 C16 C21 -77.99(15) . . . . ?
C22 P2 C16 C17 96.22(13) . . . . ?
C22 P2 C28 N2 -150.18(10) . . . . ?
C22 C27 C26 C25 -0.2(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C78 C79 C80 C81 0.5(2) . . . . ?
C77 C76 C81 C80 1.5(2) . . . . ?
C77 C76 B2 C82 156.47(14) . . . . ?
C77 C76 B2 C70 -84.10(17) . . . . ?
C77 C76 B2 C88 34.64(19) . . . . ?
C1 P1 O1 Co1 109.32(8) . . . . ?
C1 P1 C12 C7 -67.33(15) . . . . ?
C1 P1 C12 C11 106.46(14) . . . . ?
C1 P1 C13 N1 -141.66(10) . . . . ?
C1 C6 C5 C4 -1.7(3) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C88 C93 C92 C91 0.7(3) . . . . ?
C88 C89 C90 C91 -0.2(4) . . . . ?
C80 C79 C78 C77 0.6(3) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C21 C20 C19 C18 0.2(3) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C65 C66 C67 C68 0.8(3) . . . . ?
C65 C64 C69 C68 2.8(3) . . . . ?
C65 C64 B1 C46 117.28(17) . . . . ?
C65 C64 B1 C58 -3.0(2) . . . . ?
C65 C64 B1 C52 -123.48(17) . . . . ?
C14 N1 C43 C42 -131.35(13) . . . . ?
C14 N1 C13 P1 152.03(10) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C27 C26 C25 C24 0.0(3) . . . . ?
C28 P2 O2 Co1 3.38(9) . . . . ?
C28 P2 C16 C21 38.75(15) . . . . ?
C28 P2 C16 C17 -147.04(12) . . . . ?
C28 P2 C22 C27 -104.32(14) . . . . ?
C28 P2 C22 C23 78.40(14) . . . . ?
C28 N2 C29 C30 -163.60(12) . . . . ?
C28 N2 C15 C14 102.73(14) . . . . ?
C66 C65 C64 C69 -2.1(3) . . . . ?
C66 C65 C64 B1 178.99(16) . . . . ?
C66 C67 C68 C69 -0.1(3) . . . . ?
C36 P3 O3 Co1 -116.37(8) . . . . ?
C36 P3 C44 C45 -158.36(13) . . . . ?
C36 P3 C44 C35 21.73(16) . . . . ?
C36 P3 C31 N3 91.25(12) . . . . ?
C36 C41 C40 C39 1.3(3) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C29 N2 C28 P2 153.75(10) . . . . ?
C29 N2 C15 C14 -132.26(13) . . . . ?
C42 N3 C31 P3 153.06(10) . . . . ?
C42 N3 C30 C29 -133.08(13) . . . . ?
C7 C12 C11 C10 1.4(3) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C43 N1 C14 C15 71.39(15) . . . . ?
C43 N1 C13 P1 -82.38(13) . . . . ?
C26 C25 C24 C23 0.2(3) . . . . ?
C93 C88 C89 C90 0.8(3) . . . . ?
C93 C88 B2 C76 47.9(2) . . . . ?
C93 C88 B2 C82 -72.20(19) . . . . ?
C93 C88 B2 C70 166.41(15) . . . . ?
C93 C92 C91 C90 -0.1(3) . . . . ?
C64 C65 C66 C67 0.4(3) . . . . ?
C64 C69 C68 C67 -1.7(3) . . . . ?
C46 C51 C50 C49 -0.3(3) . . . . ?
C46 C47 C48 C49 0.9(3) . . . . ?
C31 P3 O3 Co1 6.59(9) . . . . ?
C31 P3 C44 C45 82.96(14) . . . . ?
C31 P3 C44 C35 -96.95(15) . . . . ?
C31 P3 C36 C41 -152.67(13) . . . . ?
C31 P3 C36 C37 31.66(18) . . . . ?
C31 N3 C42 C43 -163.63(12) . . . . ?
C31 N3 C30 C29 100.87(15) . . . . ?
C8 C9 C10 C11 -2.3(3) . . . . ?
C13 P1 O1 Co1 -8.42(9) . . . . ?
C13 P1 C12 C7 47.88(16) . . . . ?
C13 P1 C12 C11 -138.33(13) . . . . ?
C13 P1 C1 C6 -118.89(14) . . . . ?
C13 P1 C1 C2 62.23(14) . . . . ?
C13 N1 C14 C15 -162.19(12) . . . . ?
C13 N1 C43 C42 103.85(14) . . . . ?
C51 C46 C47 C48 -1.7(3) . . . . ?
C51 C46 B1 C64 130.39(16) . . . . ?
C51 C46 B1 C58 -110.08(17) . . . . ?
C51 C46 B1 C52 11.2(2) . . . . ?
C51 C50 C49 C48 -0.7(3) . . . . ?
C11 C12 C7 C8 -2.5(3) . . . . ?
C45 C44 C35 C34 -0.1(3) . . . . ?
C45 C32 C33 C34 -0.1(3) . . . . ?
C89 C88 C93 C92 -1.0(3) . . . . ?
C89 C88 B2 C76 -133.51(17) . . . . ?
C89 C88 B2 C82 106.43(18) . . . . ?
C89 C88 B2 C70 -15.0(2) . . . . ?
C89 C90 C91 C92 -0.1(4) . . . . ?
C63 C62 C61 C60 -1.1(3) . . . . ?
C63 C58 B1 C64 -58.76(19) . . . . ?
C63 C58 B1 C46 -176.26(14) . . . . ?
C63 C58 B1 C52 62.04(19) . . . . ?
C15 N2 C28 P2 -80.38(13) . . . . ?
C15 N2 C29 C30 70.02(15) . . . . ?
C59 C58 B1 C64 122.60(16) . . . . ?
C59 C58 B1 C46 5.1(2) . . . . ?
C59 C58 B1 C52 -116.60(17) . . . . ?
C59 C60 C61 C62 -0.1(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C20 C19 C18 C17 -1.3(3) . . . . ?
C62 C63 C58 C59 0.5(3) . . . . ?
C62 C63 C58 B1 -178.29(16) . . . . ?
C23 C22 C27 C26 0.4(2) . . . . ?
C30 N3 C42 C43 69.48(16) . . . . ?
C30 N3 C31 P3 -80.37(13) . . . . ?
C17 C16 C21 C20 -1.5(3) . . . . ?
C58 C63 C62 C61 0.9(3) . . . . ?
C58 C59 C60 C61 1.7(3) . . . . ?
C50 C49 C48 C47 0.4(3) . . . . ?
C60 C59 C58 C63 -1.8(3) . . . . ?
C60 C59 C58 B1 176.96(16) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C52 C53 C54 C55 -1.1(3) . . . . ?
C52 C57 C56 C55 1.9(3) . . . . ?
C41 C36 C37 C38 0.4(3) . . . . ?
C41 C40 C39 C38 -1.9(4) . . . . ?
C35 C44 C45 C32 0.5(3) . . . . ?
C53 C52 C57 C56 -4.1(3) . . . . ?
C53 C52 B1 C64 117.22(18) . . . . ?
C53 C52 B1 C46 -125.75(17) . . . . ?
C53 C52 B1 C58 -3.5(2) . . . . ?
C53 C54 C55 C56 -1.4(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C69 C64 B1 C46 -61.5(2) . . . . ?
C69 C64 B1 C58 178.24(16) . . . . ?
C69 C64 B1 C52 57.7(2) . . . . ?
C37 C36 C41 C40 -0.5(3) . . . . ?
C47 C46 C51 C50 1.4(2) . . . . ?
C47 C46 B1 C64 -48.7(2) . . . . ?
C47 C46 B1 C58 70.9(2) . . . . ?
C47 C46 B1 C52 -167.82(16) . . . . ?
C57 C52 C53 C54 3.7(3) . . . . ?
C57 C52 B1 C64 -62.7(2) . . . . ?
C57 C52 B1 C46 54.3(2) . . . . ?
C57 C52 B1 C58 176.49(15) . . . . ?
C57 C56 C55 C54 1.0(3) . . . . ?
B2 C76 C81 C80 -172.96(14) . . . . ?
B2 C76 C77 C78 174.19(15) . . . . ?
B2 C82 C83 C84 175.57(14) . . . . ?
B2 C82 C87 C86 -175.08(15) . . . . ?
B2 C70 C75 C74 173.98(14) . . . . ?
B2 C88 C93 C92 177.71(17) . . . . ?
B2 C88 C89 C90 -178.0(2) . . . . ?
C40 C39 C38 C37 1.7(4) . . . . ?
B1 C64 C69 C68 -178.31(19) . . . . ?
B1 C46 C51 C50 -177.68(15) . . . . ?
B1 C46 C47 C48 177.42(19) . . . . ?
B1 C52 C53 C54 -176.25(17) . . . . ?
B1 C52 C57 C56 175.83(17) . . . . ?
C100 O4 C99 C98 180.0(3) . . . . ?
C99 O4 C100 C101 -177.0(3) . . . . ?
C95 O5 C96 C97 -178.5(4) . . . . ?
C96 O5 C95 C94 178.6(4) . . . . ?
