# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_2024rk_ks_cunotpph_auto
_database_code_depnum_ccdc_archive 'CCDC 2516147'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_2024rk_ks_cunotpph_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Cu2             2.53 eA-3
RESPONSE: Possible unmodelled disorder in the dianion 
;
# Added during the CSD deposition process: Monday 15 December 2025 11:01 PM
# end Validation Reply Form

_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H48 Cu N3 O3 P3, Cu N4 O12'
_chemical_formula_sum            'C45 H48 Cu2 N7 O15 P3'
_chemical_formula_weight         1146.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O P H Cu'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.1326(2)
_cell_length_b                   20.3581(3)
_cell_length_c                   19.3113(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.213(2)
_cell_angle_gamma                90
_cell_volume                     4741.81(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14641
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.5100
_cell_measurement_theta_min      2.3210
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62291
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.570
_diffrn_reflns_theta_min         1.894
_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 0.999
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  95.00   0.50   18.30    --   15.30  32.00 -73.00  186
  2  ω    -63.00   6.00   0.50   18.30    --   15.30 -32.00 127.00  138
  3  ω    -63.00 -24.00   0.50   18.30    --   15.30 -19.00   0.00   78
  4  ω     19.00  53.00   0.50   18.30    --   15.30  57.00 -30.00   68
  5  ω      7.00  48.00   0.50   18.30    --   15.30 -99.00  30.00   82
  6  ω     13.00  39.00   0.50   18.30    --   15.30  57.00  60.00   52
;
_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      0.0181447000
_diffrn_orient_matrix_UB_12      -0.0128874000
_diffrn_orient_matrix_UB_13      -0.0309628000
_diffrn_orient_matrix_UB_21      0.0534258000
_diffrn_orient_matrix_UB_22      -0.0054950000
_diffrn_orient_matrix_UB_23      0.0178360000
_diffrn_orient_matrix_UB_31      -0.0165493000
_diffrn_orient_matrix_UB_32      -0.0318998000
_diffrn_orient_matrix_UB_33      0.0094160000
_diffrn_oxdiff_ac3_digest_hkl    01d30b196cd85a2231a0e03f0efa34ee7c642b
_diffrn_oxdiff_digest_hkl        
;
438d62c931d26d3ef72ba87f34d1bb7451e5bd
;
_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                11358
_reflns_number_total             14892
_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 1.171.43.141a (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)'
_refine_diff_density_max         2.357
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         14892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.019
_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)+(0.0604P)²+10.7515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C29(H29A,H29B), C14(H14A,H14B), C15(H15A,
 H15B), C45(H45A,H45B), C44(H44A,H44B), C16(H16A,H16B), C13(H13A,H13B)
1.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C22(H22), C6(H6), C5(H5), C39(H39), C2(H2), C4(H4), C24(H24),
 C34(H34), C43(H43), C28(H28), C18(H18), C26(H26), C42(H42), C37(H37), C21(H21),
  C3(H3), C35(H35), C27(H27), C33(H33), C10(H10), C41(H41), C12(H12), C36(H36),
 C19(H19), C9(H9), C11(H11), C8(H8), C20(H20), C40(H40)
;
_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
Cu1 Cu 0.50061(3) 0.59135(2) 0.28378(2) 0.01163(7) Uani 1 1 d . . . . .
Cu2 Cu 0.10912(3) 0.82861(2) 0.41634(2) 0.02495(9) Uani 1 1 d . . . . .
P3 P 0.24852(5) 0.59786(3) 0.27763(3) 0.01235(12) Uani 1 1 d . . . . .
P2 P 0.62778(5) 0.66967(3) 0.40211(4) 0.01387(13) Uani 1 1 d . . . . .
P1 P 0.59571(5) 0.45662(3) 0.28070(4) 0.01317(13) Uani 1 1 d . . . . .
O3 O 0.34132(16) 0.54813(9) 0.28808(10) 0.0157(4) Uani 1 1 d . . . . .
O2 O 0.51211(16) 0.64583(10) 0.37827(11) 0.0192(4) Uani 1 1 d . . . . .
O1 O 0.58118(15) 0.51569(9) 0.32695(10) 0.0144(3) Uani 1 1 d . . . . .
O13 O 0.19178(17) 0.87494(10) 0.34794(12) 0.0217(4) Uani 1 1 d . . . . .
O15 O 0.29125(19) 0.78895(11) 0.37842(14) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.41876(18) 0.66470(10) 0.22847(12) 0.0139(4) Uani 1 1 d . . . . .
O14 O 0.3317(2) 0.84947(13) 0.29203(16) 0.0398(7) Uani 1 1 d . . . . .
O7 O 0.07346(19) 0.75672(11) 0.34359(15) 0.0347(6) Uani 1 1 d . . . . .
O11 O 0.1919(3) 0.99389(12) 0.51310(14) 0.0425(7) Uani 1 1 d . . . . .
O9 O -0.0648(2) 0.82380(12) 0.33937(14) 0.0347(6) Uani 1 1 d . . . . .
O8 O -0.0774(2) 0.73505(14) 0.27696(15) 0.0409(6) Uani 1 1 d . . . . .
N2 N 0.6509(2) 0.64732(12) 0.26510(13) 0.0181(4) Uani 1 1 d . . . . .
O10 O 0.0964(2) 0.91073(14) 0.46689(15) 0.0404(6) Uani 1 1 d . . . . .
N1 N 0.52532(18) 0.54853(11) 0.18398(12) 0.0149(4) Uani 1 1 d . . . . .
N4 N 0.2749(2) 0.83694(12) 0.33882(15) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.0197(2) 0.77964(14) 0.47802(16) 0.0408(6) Uani 1 1 d . . . . .
N5 N -0.0254(2) 0.77117(13) 0.31864(15) 0.0246(5) Uani 1 1 d . . . . .
O5 O 0.0246(3) 0.73078(13) 0.57737(15) 0.0446(7) Uani 1 1 d . . . . .
N7 N 0.1886(3) 0.93793(15) 0.49054(14) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.1715(2) 0.77647(15) 0.54544(16) 0.0454(7) Uani 1 1 d . . . . .
O12 O 0.2742(3) 0.90324(15) 0.49152(17) 0.0483(7) Uani 1 1 d . . . . .
C25 C 0.8313(2) 0.61156(14) 0.57268(16) 0.0204(5) Uani 1 1 d . . . . .
H25 H 0.899047 0.625162 0.597845 0.024 Uiso 1 1 calc R U . . .
N6 N 0.0730(3) 0.76249(14) 0.53482(15) 0.0313(6) Uani 1 1 d . . . . .
C22 C 0.7319(2) 0.79031(13) 0.43311(15) 0.0190(5) Uani 1 1 d . . . . .
H22 H 0.797467 0.771548 0.418755 0.023 Uiso 1 1 calc R U . . .
C32 C 0.1448(2) 0.57503(13) 0.20897(14) 0.0151(5) Uani 1 1 d . . . . .
C6 C 0.7799(2) 0.40794(14) 0.22127(15) 0.0184(5) Uani 1 1 d . . . . .
H6 H 0.729565 0.393039 0.183436 0.022 Uiso 1 1 calc R U . . .
C38 C 0.1822(2) 0.61001(12) 0.35487(14) 0.0142(5) Uani 1 1 d . . . . .
C1 C 0.7404(2) 0.44114(12) 0.27694(14) 0.0146(5) Uani 1 1 d . . . . .
C5 C 0.8929(2) 0.39677(14) 0.22134(16) 0.0210(6) Uani 1 1 d . . . . .
H5 H 0.919987 0.374820 0.183219 0.025 Uiso 1 1 calc R U . . .
C39 C 0.2490(2) 0.62803(14) 0.41530(15) 0.0191(5) Uani 1 1 d . . . . .
H39 H 0.324779 0.638631 0.413115 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6891(2) 0.62554(13) 0.47693(15) 0.0155(5) Uani 1 1 d . . . . .
C2 C 0.8139(2) 0.46157(13) 0.33332(15) 0.0171(5) Uani 1 1 d . . . . .
H2 H 0.787159 0.483430 0.371610 0.020 Uiso 1 1 calc R U . . .
C4 C 0.9662(2) 0.41779(14) 0.27734(16) 0.0198(5) Uani 1 1 d . . . . .
H4 H 1.043440 0.410224 0.277354 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7880(2) 0.64610(14) 0.51409(15) 0.0181(5) Uani 1 1 d . . . . .
H24 H 0.825681 0.683650 0.499306 0.022 Uiso 1 1 calc R U . . .
C34 C -0.0240(2) 0.59785(15) 0.13495(15) 0.0213(6) Uani 1 1 d . . . . .
H34 H -0.083316 0.626627 0.119712 0.026 Uiso 1 1 calc R U . . .
C43 C 0.0703(2) 0.59526(13) 0.35823(15) 0.0176(5) Uani 1 1 d . . . . .
H43 H 0.024126 0.583458 0.317206 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6336(2) 0.57011(14) 0.49874(16) 0.0213(6) Uani 1 1 d . . . . .
H28 H 0.566580 0.555778 0.473184 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5360(2) 0.78282(14) 0.44638(14) 0.0189(5) Uani 1 1 d . . . . .
H18 H 0.468477 0.758763 0.441545 0.023 Uiso 1 1 calc R U . . .
C26 C 0.7755(2) 0.55705(14) 0.59463(17) 0.0230(6) Uani 1 1 d . . . . .
H26 H 0.805027 0.533813 0.635103 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6322(2) 0.75469(12) 0.42644(14) 0.0145(5) Uani 1 1 d . . . . .
C42 C 0.0269(2) 0.59796(14) 0.42197(16) 0.0221(6) Uani 1 1 d . . . . .
H42 H -0.049094 0.588122 0.424424 0.026 Uiso 1 1 calc R U . . .
C37 C 0.1494(2) 0.51287(13) 0.17902(15) 0.0192(5) Uani 1 1 d . . . . .
H37 H 0.208217 0.483718 0.194178 0.023 Uiso 1 1 calc R U . . .
C21 C 0.7337(3) 0.85342(14) 0.46097(16) 0.0241(6) Uani 1 1 d . . . . .
H21 H 0.800783 0.877879 0.465937 0.029 Uiso 1 1 calc R U . . .
C3 C 0.9269(2) 0.44971(14) 0.33306(16) 0.0193(5) Uani 1 1 d . . . . .
H3 H 0.977335 0.463579 0.371326 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4906(2) 0.72471(13) 0.24028(15) 0.0164(5) Uani 1 1 d . . . . .
H30A H 0.486201 0.741327 0.288076 0.020 Uiso 1 1 calc R U . . .
H30B H 0.462506 0.759517 0.207167 0.020 Uiso 1 1 calc R U . . .
C35 C -0.0191(3) 0.53567(16) 0.10509(17) 0.0253(6) Uani 1 1 d . . . . .
H35 H -0.075235 0.522137 0.069828 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5377(2) 0.38354(13) 0.31389(14) 0.0162(5) Uani 1 1 d . . . . .
C27 C 0.6771(3) 0.53630(14) 0.55789(17) 0.0244(6) Uani 1 1 d . . . . .
H27 H 0.639447 0.498979 0.573212 0.029 Uiso 1 1 calc R U . . .
C33 C 0.0572(2) 0.61801(14) 0.18670(15) 0.0186(5) Uani 1 1 d . . . . .
H33 H 0.053701 0.660396 0.206918 0.022 Uiso 1 1 calc R U . . .
C31 C 0.3111(2) 0.67639(12) 0.25707(15) 0.0154(5) Uani 1 1 d . . . . .
H31A H 0.260228 0.700535 0.222473 0.018 Uiso 1 1 calc R U . . .
H31B H 0.323564 0.703550 0.299722 0.018 Uiso 1 1 calc R U . . .
C29 C 0.6116(2) 0.70998(13) 0.23065(16) 0.0194(5) Uani 1 1 d . . . . .
H29A H 0.619565 0.707180 0.180255 0.023 Uiso 1 1 calc R U . . .
H29B H 0.658741 0.746581 0.250343 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4466(3) 0.27823(15) 0.37978(16) 0.0266(7) Uani 1 1 d . . . . .
H10 H 0.415229 0.242743 0.402898 0.032 Uiso 1 1 calc R U . . .
C41 C 0.0939(3) 0.61489(15) 0.48166(16) 0.0233(6) Uani 1 1 d . . . . .
H41 H 0.063989 0.615883 0.525127 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4228(2) 0.37604(14) 0.30933(16) 0.0208(6) Uani 1 1 d . . . . .
H12 H 0.375356 0.407207 0.284577 0.025 Uiso 1 1 calc R U . . .
C36 C 0.0675(3) 0.49369(15) 0.12690(17) 0.0247(6) Uani 1 1 d . . . . .
H36 H 0.071084 0.451542 0.106150 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5387(3) 0.84608(15) 0.47335(16) 0.0248(6) Uani 1 1 d . . . . .
H19 H 0.472895 0.865713 0.486236 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5607(3) 0.28563(15) 0.38455(17) 0.0280(7) Uani 1 1 d . . . . .
H9 H 0.607617 0.255151 0.410755 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6284(2) 0.57554(14) 0.15964(14) 0.0178(5) Uani 1 1 d . . . . .
H14A H 0.608034 0.610041 0.124446 0.021 Uiso 1 1 calc R U . . .
H14B H 0.666689 0.540041 0.136643 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3782(3) 0.32238(14) 0.34146(16) 0.0237(6) Uani 1 1 d . . . . .
H11 H 0.300184 0.316091 0.336966 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6063(3) 0.33764(14) 0.35097(16) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.684574 0.342043 0.353223 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7087(2) 0.60477(13) 0.21827(15) 0.0176(5) Uani 1 1 d . . . . .
H15A H 0.746609 0.568686 0.245763 0.021 Uiso 1 1 calc R U . . .
H15B H 0.765890 0.630844 0.197731 0.021 Uiso 1 1 calc R U . . .
C20 C 0.6379(3) 0.88049(15) 0.48141(16) 0.0276(7) Uani 1 1 d . . . . .
H20 H 0.639969 0.923237 0.501244 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4242(2) 0.57151(14) 0.14076(15) 0.0182(5) Uani 1 1 d . . . . .
H45A H 0.359377 0.546021 0.152703 0.022 Uiso 1 1 calc R U . . .
H45B H 0.432389 0.563877 0.090951 0.022 Uiso 1 1 calc R U . . .
C44 C 0.4043(2) 0.64488(14) 0.15273(14) 0.0182(5) Uani 1 1 d . . . . .
H44A H 0.456381 0.670663 0.127459 0.022 Uiso 1 1 calc R U . . .
H44B H 0.328057 0.656156 0.132702 0.022 Uiso 1 1 calc R U . . .
C40 C 0.2046(3) 0.63048(15) 0.47862(16) 0.0238(6) Uani 1 1 d . . . . .
H40 H 0.250015 0.642793 0.519764 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7175(2) 0.65595(15) 0.33292(15) 0.0195(5) Uani 1 1 d . . . . .
H16A H 0.767948 0.693915 0.330510 0.023 Uiso 1 1 calc R U . . .
H16B H 0.763413 0.616308 0.343817 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5271(2) 0.47637(13) 0.19353(14) 0.0158(5) Uani 1 1 d . . . . .
H13A H 0.567644 0.455532 0.157508 0.019 Uiso 1 1 calc R U . . .
H13B H 0.450346 0.459115 0.188544 0.019 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
Cu1 O3 2.1333(19) . ?
Cu1 O2 2.127(2) . ?
Cu1 O1 1.9613(19) . ?
Cu1 N3 2.032(2) . ?
Cu1 N2 2.212(2) . ?
Cu1 N1 2.166(2) . ?
Cu2 O13 1.982(2) . ?
Cu2 O7 2.042(3) . ?
Cu2 O10 1.950(3) . ?
Cu2 O6 1.967(3) . ?
P3 O3 1.5114(19) . ?
P3 C32 1.788(3) . ?
P3 C38 1.787(3) . ?
P3 C31 1.832(3) . ?
P2 O2 1.509(2) . ?
P2 C23 1.793(3) . ?
P2 C17 1.793(3) . ?
P2 C16 1.834(3) . ?
P1 O1 1.5196(19) . ?
P1 C1 1.793(3) . ?
P1 C7 1.793(3) . ?
P1 C13 1.840(3) . ?
O13 N4 1.298(3) . ?
O15 N4 1.243(4) . ?
N3 C30 1.504(3) . ?
N3 C31 1.491(3) . ?
N3 C44 1.509(3) . ?
O14 N4 1.221(4) . ?
O7 N5 1.277(3) . ?
O11 N7 1.219(4) . ?
O9 N5 1.256(4) . ?
O8 N5 1.215(4) . ?
N2 C29 1.493(4) . ?
N2 C15 1.482(3) . ?
N2 C16 1.473(4) . ?
O10 N7 1.286(4) . ?
N1 C14 1.488(3) . ?
N1 C45 1.483(3) . ?
N1 C13 1.480(3) . ?
O6 N6 1.261(4) . ?
O5 N6 1.241(4) . ?
N7 O12 1.254(4) . ?
O4 N6 1.225(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(4) . ?
C25 C26 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C17 1.405(4) . ?
C22 C21 1.392(4) . ?
C32 C37 1.395(4) . ?
C32 C33 1.407(4) . ?
C6 H6 0.9500 . ?
C6 C1 1.397(4) . ?
C6 C5 1.389(4) . ?
C38 C39 1.396(4) . ?
C38 C43 1.399(4) . ?
C1 C2 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(4) . ?
C23 C24 1.395(4) . ?
C23 C28 1.402(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(4) . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.395(4) . ?
C34 C33 1.387(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.392(4) . ?
C18 C19 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.380(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.391(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C3 H3 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.529(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(5) . ?
C7 C12 1.397(4) . ?
C7 C8 1.396(4) . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.386(5) . ?
C10 C11 1.382(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(4) . ?
C36 H36 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.532(4) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.534(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C40 H40 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 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
O3 Cu1 N2 170.00(8) . . ?
O3 Cu1 N1 94.70(8) . . ?
O2 Cu1 O3 99.05(7) . . ?
O2 Cu1 N2 83.83(8) . . ?
O2 Cu1 N1 166.14(8) . . ?
O1 Cu1 O3 94.10(7) . . ?
O1 Cu1 O2 93.52(8) . . ?
O1 Cu1 N3 173.47(8) . . ?
O1 Cu1 N2 95.29(8) . . ?
O1 Cu1 N1 87.22(8) . . ?
N3 Cu1 O3 86.00(8) . . ?
N3 Cu1 O2 92.91(8) . . ?
N3 Cu1 N2 84.28(9) . . ?
N3 Cu1 N1 86.26(9) . . ?
N1 Cu1 N2 82.32(9) . . ?
O13 Cu2 O7 88.13(10) . . ?
O10 Cu2 O13 89.92(10) . . ?
O10 Cu2 O7 159.43(11) . . ?
O10 Cu2 O6 93.03(12) . . ?
O6 Cu2 O13 175.51(11) . . ?
O6 Cu2 O7 87.92(12) . . ?
O3 P3 C32 112.29(12) . . ?
O3 P3 C38 112.18(12) . . ?
O3 P3 C31 107.05(11) . . ?
C32 P3 C31 109.95(12) . . ?
C38 P3 C32 108.09(13) . . ?
C38 P3 C31 107.15(12) . . ?
O2 P2 C23 112.07(12) . . ?
O2 P2 C17 113.01(12) . . ?
O2 P2 C16 109.55(13) . . ?
C23 P2 C16 106.46(13) . . ?
C17 P2 C23 105.93(13) . . ?
C17 P2 C16 109.56(13) . . ?
O1 P1 C1 109.83(11) . . ?
O1 P1 C7 111.81(12) . . ?
O1 P1 C13 107.16(11) . . ?
C1 P1 C7 107.00(13) . . ?
C1 P1 C13 110.45(13) . . ?
C7 P1 C13 110.62(12) . . ?
P3 O3 Cu1 112.55(10) . . ?
P2 O2 Cu1 113.70(12) . . ?
P1 O1 Cu1 117.12(11) . . ?
N4 O13 Cu2 105.27(17) . . ?
C30 N3 Cu1 105.96(16) . . ?
C30 N3 C44 111.7(2) . . ?
C31 N3 Cu1 108.69(15) . . ?
C31 N3 C30 109.3(2) . . ?
C31 N3 C44 112.8(2) . . ?
C44 N3 Cu1 108.18(16) . . ?
N5 O7 Cu2 102.41(19) . . ?
C29 N2 Cu1 106.47(16) . . ?
C15 N2 Cu1 104.55(16) . . ?
C15 N2 C29 112.1(2) . . ?
C16 N2 Cu1 107.40(17) . . ?
C16 N2 C29 114.4(2) . . ?
C16 N2 C15 111.2(2) . . ?
N7 O10 Cu2 115.7(2) . . ?
C14 N1 Cu1 109.53(16) . . ?
C45 N1 Cu1 100.84(16) . . ?
C45 N1 C14 112.2(2) . . ?
C13 N1 Cu1 106.86(16) . . ?
C13 N1 C14 113.9(2) . . ?
C13 N1 C45 112.5(2) . . ?
O15 N4 O13 117.4(3) . . ?
O14 N4 O13 119.0(3) . . ?
O14 N4 O15 123.6(3) . . ?
N6 O6 Cu2 113.8(2) . . ?
O9 N5 O7 116.8(3) . . ?
O8 N5 O7 120.7(3) . . ?
O8 N5 O9 122.6(3) . . ?
O11 N7 O10 121.6(3) . . ?
O11 N7 O12 121.7(3) . . ?
O12 N7 O10 116.7(3) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
O5 N6 O6 119.1(3) . . ?
O4 N6 O6 118.7(3) . . ?
O4 N6 O5 122.2(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C17 119.3(3) . . ?
C37 C32 P3 119.1(2) . . ?
C37 C32 C33 120.0(3) . . ?
C33 C32 P3 120.8(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C39 C38 P3 117.4(2) . . ?
C39 C38 C43 119.8(2) . . ?
C43 C38 P3 122.4(2) . . ?
C6 C1 P1 122.3(2) . . ?
C2 C1 P1 117.5(2) . . ?
C2 C1 C6 120.1(2) . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C24 C23 P2 121.5(2) . . ?
C24 C23 C28 120.1(3) . . ?
C28 C23 P2 118.3(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.5(3) . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C22 C17 P2 121.6(2) . . ?
C18 C17 P2 117.9(2) . . ?
C18 C17 C22 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.3(3) . . ?
C41 C42 H42 119.9 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
N3 C30 H30A 109.3 . . ?
N3 C30 H30B 109.3 . . ?
N3 C30 C29 111.8(2) . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C12 C7 P1 119.7(2) . . ?
C8 C7 P1 120.2(2) . . ?
C8 C7 C12 119.7(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
P3 C31 H31A 109.7 . . ?
P3 C31 H31B 109.7 . . ?
N3 C31 P3 109.96(17) . . ?
N3 C31 H31A 109.7 . . ?
N3 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N2 C29 C30 112.2(2) . . ?
N2 C29 H29A 109.2 . . ?
N2 C29 H29B 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.5(3) . . ?
C40 C41 H41 119.8 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
N1 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
N1 C14 C15 113.5(2) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
N2 C15 C14 111.9(2) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 C44 110.9(2) . . ?
H45A C45 H45B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
N3 C44 C45 113.7(2) . . ?
N3 C44 H44A 108.8 . . ?
N3 C44 H44B 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
N2 C16 P2 110.72(18) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
P1 C13 H13A 109.8 . . ?
P1 C13 H13B 109.8 . . ?
N1 C13 P1 109.26(18) . . ?
N1 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?

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
Cu1 N3 C30 C29 47.5(2) . . . . ?
Cu1 N3 C31 P3 -40.8(2) . . . . ?
Cu1 N3 C44 C45 15.6(3) . . . . ?
Cu1 N2 C29 C30 17.9(3) . . . . ?
Cu1 N2 C15 C14 44.3(2) . . . . ?
Cu1 N2 C16 P2 -37.2(2) . . . . ?
Cu1 N1 C14 C15 20.5(3) . . . . ?
Cu1 N1 C45 C44 46.5(2) . . . . ?
Cu1 N1 C13 P1 -36.15(19) . . . . ?
Cu2 O13 N4 O15 -8.9(3) . . . . ?
Cu2 O13 N4 O14 170.4(2) . . . . ?
Cu2 O7 N5 O9 5.8(3) . . . . ?
Cu2 O7 N5 O8 -174.1(2) . . . . ?
Cu2 O10 N7 O11 168.3(2) . . . . ?
Cu2 O10 N7 O12 -14.2(4) . . . . ?
Cu2 O6 N6 O5 -179.4(2) . . . . ?
Cu2 O6 N6 O4 -1.0(4) . . . . ?
P3 C32 C37 C36 178.2(2) . . . . ?
P3 C32 C33 C34 -177.8(2) . . . . ?
P3 C38 C39 C40 -172.3(2) . . . . ?
P3 C38 C43 C42 172.0(2) . . . . ?
P2 C23 C24 C25 178.4(2) . . . . ?
P2 C23 C28 C27 -177.8(2) . . . . ?
P1 C1 C2 C3 179.1(2) . . . . ?
P1 C7 C12 C11 -173.5(2) . . . . ?
P1 C7 C8 C9 171.4(2) . . . . ?
O3 P3 C32 C37 8.4(3) . . . . ?
O3 P3 C32 C33 -173.8(2) . . . . ?
O3 P3 C38 C39 55.4(2) . . . . ?
O3 P3 C38 C43 -117.5(2) . . . . ?
O3 P3 C31 N3 23.0(2) . . . . ?
O2 P2 C23 C24 -169.8(2) . . . . ?
O2 P2 C23 C28 8.6(3) . . . . ?
O2 P2 C17 C22 -163.7(2) . . . . ?
O2 P2 C17 C18 23.4(3) . . . . ?
O2 P2 C16 N2 19.5(2) . . . . ?
O1 P1 C1 C6 -155.7(2) . . . . ?
O1 P1 C1 C2 26.4(2) . . . . ?
O1 P1 C7 C12 72.7(2) . . . . ?
O1 P1 C7 C8 -100.2(2) . . . . ?
O1 P1 C13 N1 26.0(2) . . . . ?
N3 C30 C29 N2 -44.4(3) . . . . ?
N1 C14 C15 N2 -45.6(3) . . . . ?
N1 C45 C44 N3 -44.8(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C22 C21 C20 C19 -1.2(5) . . . . ?
C32 P3 O3 Cu1 125.88(12) . . . . ?
C32 P3 C38 C39 179.8(2) . . . . ?
C32 P3 C38 C43 6.9(3) . . . . ?
C32 P3 C31 N3 -99.2(2) . . . . ?
C32 C37 C36 C35 -0.7(5) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C6 C5 C4 C3 0.1(4) . . . . ?
C38 P3 O3 Cu1 -112.15(12) . . . . ?
C38 P3 C32 C37 -115.9(2) . . . . ?
C38 P3 C32 C33 62.0(2) . . . . ?
C38 P3 C31 N3 143.53(18) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C38 C43 C42 C41 -0.2(4) . . . . ?
C1 P1 O1 Cu1 119.42(13) . . . . ?
C1 P1 C7 C12 -167.0(2) . . . . ?
C1 P1 C7 C8 20.1(3) . . . . ?
C1 P1 C13 N1 -93.57(19) . . . . ?
C1 C6 C5 C4 1.0(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C5 C6 C1 P1 -179.4(2) . . . . ?
C5 C6 C1 C2 -1.6(4) . . . . ?
C5 C4 C3 C2 -0.6(4) . . . . ?
C39 C38 C43 C42 -0.7(4) . . . . ?
C23 P2 O2 Cu1 -107.98(13) . . . . ?
C23 P2 C17 C22 73.2(2) . . . . ?
C23 P2 C17 C18 -99.6(2) . . . . ?
C23 P2 C16 N2 140.91(19) . . . . ?
C23 C28 C27 C26 -0.6(5) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C43 C38 C39 C40 0.8(4) . . . . ?
C43 C42 C41 C40 1.1(5) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
C18 C19 C20 C21 2.0(5) . . . . ?
C26 C25 C24 C23 -0.7(4) . . . . ?
C17 P2 O2 Cu1 132.42(12) . . . . ?
C17 P2 C23 C24 -46.1(3) . . . . ?
C17 P2 C23 C28 132.3(2) . . . . ?
C17 P2 C16 N2 -105.0(2) . . . . ?
C17 C22 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C42 C41 C40 C39 -1.0(5) . . . . ?
C37 C32 C33 C34 0.0(4) . . . . ?
C21 C22 C17 P2 -171.5(2) . . . . ?
C21 C22 C17 C18 1.1(4) . . . . ?
C30 N3 C31 P3 -156.01(18) . . . . ?
C30 N3 C44 C45 131.8(2) . . . . ?
C35 C34 C33 C32 0.0(4) . . . . ?
C7 P1 O1 Cu1 -121.95(13) . . . . ?
C7 P1 C1 C6 82.7(3) . . . . ?
C7 P1 C1 C2 -95.1(2) . . . . ?
C7 P1 C13 N1 148.16(18) . . . . ?
C7 C12 C11 C10 2.5(4) . . . . ?
C33 C32 C37 C36 0.3(4) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C31 P3 O3 Cu1 5.12(15) . . . . ?
C31 P3 C32 C37 127.5(2) . . . . ?
C31 P3 C32 C33 -54.7(3) . . . . ?
C31 P3 C38 C39 -61.8(2) . . . . ?
C31 P3 C38 C43 125.3(2) . . . . ?
C31 N3 C30 C29 164.5(2) . . . . ?
C31 N3 C44 C45 -104.7(3) . . . . ?
C29 N2 C15 C14 -70.6(3) . . . . ?
C29 N2 C16 P2 80.7(3) . . . . ?
C10 C9 C8 C7 1.7(5) . . . . ?
C12 C7 C8 C9 -1.5(4) . . . . ?
C19 C18 C17 P2 172.5(2) . . . . ?
C19 C18 C17 C22 -0.4(4) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C14 N1 C45 C44 -70.0(3) . . . . ?
C14 N1 C13 P1 84.9(2) . . . . ?
C11 C10 C9 C8 0.3(5) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C15 N2 C29 C30 131.7(2) . . . . ?
C15 N2 C16 P2 -151.03(19) . . . . ?
C45 N1 C14 C15 131.6(2) . . . . ?
C45 N1 C13 P1 -145.93(19) . . . . ?
C44 N3 C30 C29 -70.1(3) . . . . ?
C44 N3 C31 P3 79.2(2) . . . . ?
C16 P2 O2 Cu1 9.96(16) . . . . ?
C16 P2 C23 C24 70.5(3) . . . . ?
C16 P2 C23 C28 -111.1(2) . . . . ?
C16 P2 C17 C22 -41.3(3) . . . . ?
C16 P2 C17 C18 145.9(2) . . . . ?
C16 N2 C29 C30 -100.5(3) . . . . ?
C16 N2 C15 C14 159.9(2) . . . . ?
C13 P1 O1 Cu1 -0.58(15) . . . . ?
C13 P1 C1 C6 -37.7(3) . . . . ?
C13 P1 C1 C2 144.4(2) . . . . ?
C13 P1 C7 C12 -46.6(3) . . . . ?
C13 P1 C7 C8 140.5(2) . . . . ?
C13 N1 C14 C15 -99.1(3) . . . . ?
C13 N1 C45 C44 160.0(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 2.066
_oxdiff_exptl_absorpt_empirical_full_min 0.658
####################################################################### 
# 
# 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_2025rk_nibnnodpph_auto
_database_code_depnum_ccdc_archive 'CCDC 2516157'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 N4 Ni O2 P2, 2(C24 H20 B), C2 H3 N'
_chemical_formula_sum            'C91 H89 B2 N5 Ni O2 P2'
_chemical_formula_weight         1426.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni B P O C H N'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5349(2)
_cell_length_b                   35.3829(7)
_cell_length_c                   16.3968(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.020(2)
_cell_angle_gamma                90
_cell_volume                     7547.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37470
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.5520
_cell_measurement_theta_min      1.8130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.96a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.375
_diffrn_reflns_theta_min         2.081
_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 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  57.00   0.50    6.28    --   17.09-113.00  78.00  108
  2  ω    -58.00  -9.00   0.50    6.28    --  -18.50 113.00 170.00   98
  3  ω    -62.00 -22.00   0.50    6.28    --   17.09 -19.00-150.00   80
  4  ω      3.00  56.00   0.50    6.28    --   17.09  57.00-150.00  106
  5  ω    -62.00 -22.00   0.50    6.28    --   17.09 -19.00   0.00   80
  6  ω      3.00  56.00   0.50    6.28    --   17.09  57.00 150.00  106
  7  ω      3.00  56.00   0.50    6.28    --   17.09  57.00 -60.00  106
  8  ω     16.00  62.00   0.50    6.28    --  -18.50  19.00-120.00   92
  9  ω    -62.00  -4.00   0.50    6.28    --  -18.50 -57.00  60.00  116
 10  ω     16.00  62.00   0.50    6.28    --  -18.50  19.00 120.00   92
 11  ω      3.00  38.00   0.50    6.28    --   17.09  57.00  30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058721000
_diffrn_orient_matrix_UB_12      -0.0111891000
_diffrn_orient_matrix_UB_13      -0.0369331000
_diffrn_orient_matrix_UB_21      0.0081294000
_diffrn_orient_matrix_UB_22      0.0162234000
_diffrn_orient_matrix_UB_23      -0.0227269000
_diffrn_orient_matrix_UB_31      0.0535899000
_diffrn_orient_matrix_UB_32      -0.0036750000
_diffrn_orient_matrix_UB_33      0.0120313000
_diffrn_oxdiff_ac3_digest_hkl    014f8bfd6077e0b1c6c670aaa14cb2fa8154dd
_diffrn_oxdiff_digest_hkl        
;
4350b568bc6cf6f5f8fb6ed1bad4b49720a770
;
_diffrn_oxdiff_digest_od_ed      
;

;
_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                19171
_reflns_number_total             26475
_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 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_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         0.695
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.070
_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     930
_refine_ls_number_reflns         26475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+4.0862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C13(H13A,H13B), C29(H29A,H29B), C14(H14A,H14B), C38(H38A,
 H38B), C16(H16A,H16B), C30(H30A,H30B), C15(H15A,H15B), C37(H37A,H37B)
1.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C53(H53), C61(H61), C43(H43), C55(H55), C45(H45), C64(H64),
 C51(H51), C63(H63), C62(H62), C24(H24), C12(H12), C49(H49), C50(H50), C59(H59),
  C32(H32), C91(H91), C46(H46), C52(H52), C33(H33), C11(H11), C72(H72),
 C44(H44), C74(H74), C87(H87), C78(H78), C8(H8), C76(H76), C75(H75), C88(H88),
 C58(H58), C36(H36), C28(H28), C34(H34), C25(H25), C84(H84), C86(H86), C2(H2),
 C56(H56), C35(H35), C57(H57), C10(H10), C73(H73), C66(H66), C22(H22), C26(H26),
  C82(H82), C70(H70), C85(H85), C80(H80), C27(H27), C6(H6), C79(H79), C18(H18),
 C3(H3), C81(H81), C69(H69), C9(H9), C21(H21), C4(H4), C68(H68), C67(H67),
 C20(H20), C19(H19), C5(H5)
1.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C90(H90A,H90B,H90C)
;
_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
Ni1 Ni 0.31052(2) 0.59060(2) 0.20796(2) 0.01355(5) Uani 1 1 d . . . . .
P1 P 0.23071(3) 0.61987(2) 0.35031(3) 0.01497(8) Uani 1 1 d . . . . .
P2 P 0.28061(3) 0.64671(2) 0.06300(3) 0.01518(8) Uani 1 1 d . . . . .
O2 O 0.27740(9) 0.64457(3) 0.15438(7) 0.0172(2) Uani 1 1 d . . . . .
O1 O 0.32960(9) 0.60985(3) 0.32969(7) 0.0163(2) Uani 1 1 d . . . . .
N1 N 0.15414(10) 0.58401(4) 0.20078(9) 0.0155(3) Uani 1 1 d . . . . .
N3 N 0.26706(11) 0.57164(4) 0.08172(9) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.46298(12) 0.59976(4) 0.21081(10) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.32170(10) 0.53281(4) 0.23933(9) 0.0156(3) Uani 1 1 d . . . . .
C60 C -0.18468(12) 0.52501(5) 0.11071(10) 0.0156(3) Uani 1 1 d . . . . .
C54 C -0.21594(12) 0.53190(5) 0.26268(10) 0.0165(3) Uani 1 1 d . . . . .
C42 C -0.08023(12) 0.47986(5) 0.24080(11) 0.0163(3) Uani 1 1 d . . . . .
C7 C 0.20762(13) 0.59050(5) 0.43195(10) 0.0170(3) Uani 1 1 d . . . . .
C31 C 0.43202(13) 0.48358(5) 0.33484(11) 0.0184(3) Uani 1 1 d . . . . .
C47 C -0.04588(14) 0.44962(5) 0.19963(12) 0.0204(3) Uani 1 1 d . . . . .
H47 H -0.086782 0.442280 0.145004 0.024 Uiso 1 1 calc R U . . .
C53 C -0.37851(13) 0.47681(5) 0.11101(11) 0.0189(3) Uani 1 1 d . . . . .
H53 H -0.389536 0.501057 0.085202 0.023 Uiso 1 1 calc R U . . .
C61 C -0.11173(13) 0.51914(5) 0.06547(11) 0.0180(3) Uani 1 1 d . . . . .
H61 H -0.060082 0.500545 0.085476 0.022 Uiso 1 1 calc R U . . .
C43 C -0.01601(13) 0.48845(5) 0.32143(11) 0.0183(3) Uani 1 1 d . . . . .
H43 H -0.035399 0.508489 0.352377 0.022 Uiso 1 1 calc R U . . .
C55 C -0.29429(13) 0.52753(6) 0.30208(12) 0.0223(4) Uani 1 1 d . . . . .
H55 H -0.338290 0.506194 0.287798 0.027 Uiso 1 1 calc R U . . .
C48 C -0.28283(12) 0.46918(5) 0.16922(10) 0.0164(3) Uani 1 1 d . . . . .
C45 C 0.10632(14) 0.43972(5) 0.31506(13) 0.0237(4) Uani 1 1 d . . . . .
H45 H 0.168603 0.426552 0.339622 0.028 Uiso 1 1 calc R U . . .
C64 C -0.25719(13) 0.55341(5) 0.07681(11) 0.0200(3) Uani 1 1 d . . . . .
H64 H -0.308006 0.558897 0.105130 0.024 Uiso 1 1 calc R U . . .
C51 C -0.44486(14) 0.41474(5) 0.12592(12) 0.0223(4) Uani 1 1 d . . . . .
H51 H -0.498404 0.396526 0.111022 0.027 Uiso 1 1 calc R U . . .
C63 C -0.25848(14) 0.57383(5) 0.00425(12) 0.0230(4) Uani 1 1 d . . . . .
H63 H -0.309801 0.592502 -0.016159 0.028 Uiso 1 1 calc R U . . .
C62 C -0.18472(15) 0.56701(5) -0.03866(12) 0.0235(4) Uani 1 1 d . . . . .
H62 H -0.184559 0.580985 -0.088098 0.028 Uiso 1 1 calc R U . . .
C17 C 0.38340(13) 0.67661(5) 0.05367(12) 0.0214(3) Uani 1 1 d . . . . .
C24 C 0.10394(13) 0.68808(5) 0.03065(12) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.127014 0.694439 0.089133 0.026 Uiso 1 1 calc R U . . .
C12 C 0.10886(14) 0.58066(5) 0.43511(12) 0.0220(3) Uani 1 1 d . . . . .
H12 H 0.050596 0.589896 0.393152 0.026 Uiso 1 1 calc R U . . .
C49 C -0.27379(13) 0.43296(5) 0.20553(11) 0.0197(3) Uani 1 1 d . . . . .
H49 H -0.211333 0.426442 0.246282 0.024 Uiso 1 1 calc R U . . .
C50 C -0.35226(14) 0.40604(5) 0.18458(12) 0.0219(3) Uani 1 1 d . . . . .
H50 H -0.342230 0.381799 0.210477 0.026 Uiso 1 1 calc R U . . .
C59 C -0.15586(13) 0.56479(5) 0.28600(12) 0.0207(3) Uani 1 1 d . . . . .
H59 H -0.102825 0.569659 0.259667 0.025 Uiso 1 1 calc R U . . .
C1 C 0.22546(14) 0.66804(5) 0.38050(11) 0.0197(3) Uani 1 1 d . . . . .
C39 C 0.53564(13) 0.61163(5) 0.20087(12) 0.0214(3) Uani 1 1 d . . . . .
C23 C 0.16212(13) 0.66397(5) -0.00503(11) 0.0177(3) Uani 1 1 d . . . . .
C41 C 0.42416(13) 0.52335(5) 0.29976(11) 0.0178(3) Uani 1 1 d . . . . .
H41A H 0.438186 0.541394 0.347732 0.021 Uiso 1 1 calc R U . . .
H41B H 0.478116 0.526881 0.270164 0.021 Uiso 1 1 calc R U . . .
C13 C 0.12629(12) 0.61399(5) 0.25286(11) 0.0171(3) Uani 1 1 d . . . . .
H13A H 0.062093 0.607080 0.267027 0.021 Uiso 1 1 calc R U . . .
H13B H 0.114462 0.638030 0.220729 0.021 Uiso 1 1 calc R U . . .
C29 C 0.32065(14) 0.53441(5) 0.08663(11) 0.0194(3) Uani 1 1 d . . . . .
H29A H 0.395354 0.538575 0.096448 0.023 Uiso 1 1 calc R U . . .
H29B H 0.294710 0.520727 0.032249 0.023 Uiso 1 1 calc R U . . .
C77 C -0.24936(15) 0.79787(5) 0.02648(12) 0.0226(4) Uani 1 1 d . . . . .
C32 C 0.46594(13) 0.45382(5) 0.29296(12) 0.0203(3) Uani 1 1 d . . . . .
H32 H 0.489790 0.459036 0.244798 0.024 Uiso 1 1 calc R U . . .
C91 C -0.11171(14) 0.53942(5) -0.00761(11) 0.0218(4) Uani 1 1 d . . . . .
H91 H -0.061047 0.534199 -0.036254 0.026 Uiso 1 1 calc R U . . .
C14 C 0.09891(13) 0.58942(5) 0.10984(10) 0.0171(3) Uani 1 1 d . . . . .
H14A H 0.097290 0.616639 0.095526 0.021 Uiso 1 1 calc R U . . .
H14B H 0.027120 0.580506 0.099064 0.021 Uiso 1 1 calc R U . . .
C46 C 0.04512(14) 0.42998(5) 0.23513(13) 0.0238(4) Uani 1 1 d . . . . .
H46 H 0.065193 0.409937 0.204594 0.029 Uiso 1 1 calc R U . . .
C38 C 0.13787(13) 0.54515(5) 0.23028(11) 0.0180(3) Uani 1 1 d . . . . .
H38A H 0.105672 0.529202 0.180420 0.022 Uiso 1 1 calc R U . . .
H38B H 0.089946 0.546485 0.266175 0.022 Uiso 1 1 calc R U . . .
C16 C 0.30456(13) 0.59895(5) 0.02863(11) 0.0180(3) Uani 1 1 d . . . . .
H16A H 0.267679 0.595295 -0.031991 0.022 Uiso 1 1 calc R U . . .
H16B H 0.378975 0.595231 0.035854 0.022 Uiso 1 1 calc R U . . .
C52 C -0.45816(13) 0.45030(5) 0.08942(12) 0.0215(3) Uani 1 1 d . . . . .
H52 H -0.521451 0.456715 0.049636 0.026 Uiso 1 1 calc R U . . .
C83 C -0.16187(13) 0.73856(5) 0.12509(12) 0.0218(3) Uani 1 1 d . . . . .
C30 C 0.30193(14) 0.51077(5) 0.15871(11) 0.0187(3) Uani 1 1 d . . . . .
H30A H 0.229899 0.501744 0.142424 0.022 Uiso 1 1 calc R U . . .
H30B H 0.347453 0.488353 0.168036 0.022 Uiso 1 1 calc R U . . .
C33 C 0.46513(15) 0.41679(5) 0.32103(13) 0.0243(4) Uani 1 1 d . . . . .
H33 H 0.487354 0.396821 0.291616 0.029 Uiso 1 1 calc R U . . .
C11 C 0.09568(15) 0.55737(6) 0.49957(12) 0.0240(4) Uani 1 1 d . . . . .
H11 H 0.028433 0.550577 0.501451 0.029 Uiso 1 1 calc R U . . .
C72 C -0.27230(14) 0.77929(5) 0.23714(12) 0.0228(4) Uani 1 1 d . . . . .
H72 H -0.277828 0.752933 0.225683 0.027 Uiso 1 1 calc R U . . .
C15 C 0.15240(13) 0.56749(5) 0.05406(11) 0.0185(3) Uani 1 1 d . . . . .
H15A H 0.134684 0.540384 0.055100 0.022 Uiso 1 1 calc R U . . .
H15B H 0.126275 0.576469 -0.005194 0.022 Uiso 1 1 calc R U . . .
C44 C 0.07523(13) 0.46900(5) 0.35864(12) 0.0220(4) Uani 1 1 d . . . . .
H44 H 0.115918 0.475813 0.413713 0.026 Uiso 1 1 calc R U . . .
C74 C -0.31298(15) 0.83238(7) 0.31438(13) 0.0306(4) Uani 1 1 d . . . . .
H74 H -0.344858 0.842653 0.354292 0.037 Uiso 1 1 calc R U . . .
C87 C -0.18964(16) 0.67455(6) 0.06545(15) 0.0300(4) Uani 1 1 d . . . . .
H87 H -0.216863 0.658882 0.017440 0.036 Uiso 1 1 calc R U . . .
C37 C 0.23807(12) 0.52678(5) 0.28076(11) 0.0174(3) Uani 1 1 d . . . . .
H37A H 0.258933 0.537606 0.338670 0.021 Uiso 1 1 calc R U . . .
H37B H 0.226993 0.499326 0.285836 0.021 Uiso 1 1 calc R U . . .
C71 C -0.21759(13) 0.80164(5) 0.19380(11) 0.0204(3) Uani 1 1 d . . . . .
C78 C -0.34855(15) 0.81180(6) 0.01819(13) 0.0278(4) Uani 1 1 d . . . . .
H78 H -0.370265 0.815081 0.068111 0.033 Uiso 1 1 calc R U . . .
C8 C 0.29265(14) 0.57699(6) 0.49405(12) 0.0249(4) Uani 1 1 d . . . . .
H8 H 0.360097 0.583659 0.492512 0.030 Uiso 1 1 calc R U . . .
C76 C -0.21284(14) 0.84030(5) 0.21459(12) 0.0244(4) Uani 1 1 d . . . . .
H76 H -0.176187 0.856775 0.187632 0.029 Uiso 1 1 calc R U . . .
C75 C -0.25947(15) 0.85540(6) 0.27289(13) 0.0283(4) Uani 1 1 d . . . . .
H75 H -0.254649 0.881751 0.284430 0.034 Uiso 1 1 calc R U . . .
C88 C -0.20026(14) 0.71373(5) 0.05757(13) 0.0246(4) Uani 1 1 d . . . . .
H88 H -0.235205 0.723976 0.003788 0.029 Uiso 1 1 calc R U . . .
C58 C -0.17078(14) 0.59036(6) 0.34572(13) 0.0254(4) Uani 1 1 d . . . . .
H58 H -0.127384 0.611844 0.360239 0.030 Uiso 1 1 calc R U . . .
C36 C 0.40252(14) 0.47525(6) 0.40786(12) 0.0233(4) Uani 1 1 d . . . . .
H36 H 0.382531 0.495126 0.438894 0.028 Uiso 1 1 calc R U . . .
C28 C 0.12886(14) 0.65501(5) -0.09146(12) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.169027 0.638914 -0.115980 0.027 Uiso 1 1 calc R U . . .
C65 C -0.05648(15) 0.80362(6) 0.12623(12) 0.0247(4) Uani 1 1 d . . . . .
C34 C 0.43183(15) 0.40903(6) 0.39205(13) 0.0268(4) Uani 1 1 d . . . . .
H34 H 0.429542 0.383678 0.410519 0.032 Uiso 1 1 calc R U . . .
C25 C 0.01210(15) 0.70276(6) -0.01967(14) 0.0289(4) Uani 1 1 d . . . . .
H25 H -0.027593 0.719292 0.004325 0.035 Uiso 1 1 calc R U . . .
C84 C -0.11199(15) 0.72111(6) 0.20288(13) 0.0273(4) Uani 1 1 d . . . . .
H84 H -0.084683 0.736554 0.251248 0.033 Uiso 1 1 calc R U . . .
C86 C -0.13988(16) 0.65839(6) 0.14246(16) 0.0321(5) Uani 1 1 d . . . . .
H86 H -0.132309 0.631748 0.148052 0.038 Uiso 1 1 calc R U . . .
C2 C 0.27832(17) 0.69477(6) 0.34622(14) 0.0288(4) Uani 1 1 d . . . . .
H2 H 0.318484 0.687022 0.309966 0.035 Uiso 1 1 calc R U . . .
C56 C -0.31075(15) 0.55319(6) 0.36163(13) 0.0297(4) Uani 1 1 d . . . . .
H56 H -0.365101 0.549005 0.386869 0.036 Uiso 1 1 calc R U . . .
C35 C 0.40208(15) 0.43817(6) 0.43571(12) 0.0269(4) Uani 1 1 d . . . . .
H35 H 0.381094 0.432886 0.485240 0.032 Uiso 1 1 calc R U . . .
C57 C -0.24866(15) 0.58466(6) 0.38421(13) 0.0290(4) Uani 1 1 d . . . . .
H57 H -0.259193 0.601996 0.425253 0.035 Uiso 1 1 calc R U . . .
C10 C 0.18032(16) 0.54408(6) 0.56089(13) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.171196 0.528269 0.605073 0.035 Uiso 1 1 calc R U . . .
C40 C 0.62848(14) 0.62761(6) 0.18495(14) 0.0294(4) Uani 1 1 d . . . . .
H40A H 0.650944 0.649631 0.221633 0.044 Uiso 1 1 calc R U . . .
H40B H 0.613483 0.635352 0.125389 0.044 Uiso 1 1 calc R U . . .
H40C H 0.683102 0.608536 0.197164 0.044 Uiso 1 1 calc R U . . .
C73 C -0.31893(15) 0.79398(6) 0.29628(13) 0.0285(4) Uani 1 1 d . . . . .
H73 H -0.354842 0.777664 0.324229 0.034 Uiso 1 1 calc R U . . .
C66 C 0.03707(15) 0.78499(6) 0.16166(14) 0.0294(4) Uani 1 1 d . . . . .
H66 H 0.035696 0.759273 0.177943 0.035 Uiso 1 1 calc R U . . .
C22 C 0.41402(17) 0.67912(6) -0.01990(15) 0.0331(5) Uani 1 1 d . . . . .
H22 H 0.380303 0.664803 -0.068648 0.040 Uiso 1 1 calc R U . . .
C26 C -0.02167(15) 0.69327(6) -0.10502(14) 0.0319(5) Uani 1 1 d . . . . .
H26 H -0.085270 0.702909 -0.138952 0.038 Uiso 1 1 calc R U . . .
C82 C -0.22155(18) 0.79507(6) -0.04988(13) 0.0307(4) Uani 1 1 d . . . . .
H82 H -0.154315 0.786583 -0.047829 0.037 Uiso 1 1 calc R U . . .
C70 C -0.04728(17) 0.84127(6) 0.10168(14) 0.0313(4) Uani 1 1 d . . . . .
H70 H -0.108038 0.854837 0.074591 0.038 Uiso 1 1 calc R U . . .
C85 C -0.10128(16) 0.68191(6) 0.21135(15) 0.0325(5) Uani 1 1 d . . . . .
H85 H -0.067164 0.671293 0.264940 0.039 Uiso 1 1 calc R U . . .
C80 C -0.38748(19) 0.81691(7) -0.13326(14) 0.0373(5) Uani 1 1 d . . . . .
H80 H -0.434058 0.822620 -0.186764 0.045 Uiso 1 1 calc R U . . .
C27 C 0.03692(15) 0.66977(6) -0.14113(13) 0.0290(4) Uani 1 1 d . . . . .
H27 H 0.014044 0.663811 -0.199841 0.035 Uiso 1 1 calc R U . . .
C6 C 0.16667(18) 0.67933(6) 0.43382(14) 0.0323(5) Uani 1 1 d . . . . .
H6 H 0.131686 0.661055 0.457969 0.039 Uiso 1 1 calc R U . . .
C79 C -0.41712(17) 0.82112(7) -0.05987(15) 0.0352(5) Uani 1 1 d . . . . .
H79 H -0.483832 0.830303 -0.062319 0.042 Uiso 1 1 calc R U . . .
C18 C 0.43107(16) 0.69837(6) 0.12487(15) 0.0323(5) Uani 1 1 d . . . . .
H18 H 0.408523 0.696822 0.174737 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2720(2) 0.73262(6) 0.36528(16) 0.0386(5) Uani 1 1 d . . . . .
H3 H 0.308791 0.750954 0.343024 0.046 Uiso 1 1 calc R U . . .
C81 C -0.2885(2) 0.80421(6) -0.12829(14) 0.0362(5) Uani 1 1 d . . . . .
H81 H -0.266820 0.801793 -0.178419 0.043 Uiso 1 1 calc R U . . .
C69 C 0.04742(19) 0.85956(7) 0.11543(16) 0.0387(5) Uani 1 1 d . . . . .
H69 H 0.049817 0.885290 0.099550 0.046 Uiso 1 1 calc R U . . .
B1 B -0.18994(14) 0.50132(5) 0.19602(12) 0.0152(3) Uani 1 1 d . . . . .
C9 C 0.27860(16) 0.55380(7) 0.55804(14) 0.0341(5) Uani 1 1 d . . . . .
H9 H 0.336591 0.544505 0.600194 0.041 Uiso 1 1 calc R U . . .
B2 B -0.17062(16) 0.78493(6) 0.11797(13) 0.0219(4) Uani 1 1 d . . . . .
C21 C 0.49623(18) 0.70332(7) -0.02114(19) 0.0439(6) Uani 1 1 d . . . . .
H21 H 0.518955 0.705368 -0.070845 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2117(2) 0.74366(6) 0.41697(17) 0.0445(6) Uani 1 1 d . . . . .
H4 H 0.206184 0.769731 0.428859 0.053 Uiso 1 1 calc R U . . .
C68 C 0.13738(18) 0.84035(8) 0.15200(16) 0.0404(6) Uani 1 1 d . . . . .
H68 H 0.201918 0.852715 0.161971 0.048 Uiso 1 1 calc R U . . .
C67 C 0.13224(17) 0.80284(7) 0.17392(16) 0.0376(5) Uani 1 1 d . . . . .
H67 H 0.193788 0.789080 0.197481 0.045 Uiso 1 1 calc R U . . .
C20 C 0.54358(17) 0.72406(7) 0.0503(2) 0.0443(6) Uani 1 1 d . . . . .
H20 H 0.599804 0.739973 0.049397 0.053 Uiso 1 1 calc R U . . .
C89 C 0.40850(18) 0.68970(8) 0.6962(2) 0.0473(6) Uani 1 1 d . . . . .
C19 C 0.51141(17) 0.72221(7) 0.12222(19) 0.0430(6) Uani 1 1 d . . . . .
H19 H 0.543965 0.737188 0.170191 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1596(2) 0.71742(7) 0.45144(18) 0.0463(6) Uani 1 1 d . . . . .
H5 H 0.118891 0.725383 0.487123 0.056 Uiso 1 1 calc R U . . .
N5 N 0.4056(2) 0.69379(10) 0.7642(2) 0.0783(9) Uani 1 1 d . . . . .
C90 C 0.4111(3) 0.68338(9) 0.6101(2) 0.0626(8) Uani 1 1 d . . . . .
H90A H 0.482367 0.684392 0.607176 0.094 Uiso 1 1 calc R U . . .
H90B H 0.370704 0.702965 0.573347 0.094 Uiso 1 1 calc R U . . .
H90C H 0.381907 0.658486 0.591203 0.094 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
Ni1 O2 2.0981(12) . ?
Ni1 O1 2.0567(12) . ?
Ni1 N1 2.1002(14) . ?
Ni1 N3 2.0997(14) . ?
Ni1 N4 2.0765(16) . ?
Ni1 N2 2.1038(14) . ?
P1 O1 1.5105(12) . ?
P1 C7 1.7888(17) . ?
P1 C1 1.7818(18) . ?
P1 C13 1.8297(17) . ?
P2 O2 1.5128(13) . ?
P2 C17 1.7877(18) . ?
P2 C23 1.7893(17) . ?
P2 C16 1.8381(18) . ?
N1 C13 1.474(2) . ?
N1 C14 1.484(2) . ?
N1 C38 1.494(2) . ?
N3 C29 1.495(2) . ?
N3 C16 1.481(2) . ?
N3 C15 1.499(2) . ?
N4 C39 1.122(2) . ?
N2 C41 1.503(2) . ?
N2 C30 1.494(2) . ?
N2 C37 1.487(2) . ?
C60 C61 1.405(2) . ?
C60 C64 1.407(2) . ?
C60 B1 1.649(2) . ?
C54 C55 1.394(2) . ?
C54 C59 1.411(2) . ?
C54 B1 1.644(2) . ?
C42 C47 1.411(2) . ?
C42 C43 1.401(2) . ?
C42 B1 1.649(2) . ?
C7 C12 1.396(2) . ?
C7 C8 1.394(2) . ?
C31 C41 1.513(2) . ?
C31 C32 1.402(2) . ?
C31 C36 1.394(2) . ?
C47 H47 0.9500 . ?
C47 C46 1.394(3) . ?
C53 H53 0.9500 . ?
C53 C48 1.407(2) . ?
C53 C52 1.399(2) . ?
C61 H61 0.9500 . ?
C61 C91 1.397(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(3) . ?
C48 C49 1.404(2) . ?
C48 B1 1.662(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(3) . ?
C45 C44 1.388(3) . ?
C64 H64 0.9500 . ?
C64 C63 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.388(3) . ?
C51 C52 1.383(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.392(3) . ?
C62 H62 0.9500 . ?
C62 C91 1.383(3) . ?
C17 C22 1.382(3) . ?
C17 C18 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.394(3) . ?
C24 C25 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.397(2) . ?
C50 H50 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.388(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.393(3) . ?
C39 C40 1.466(3) . ?
C23 C28 1.400(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(2) . ?
C77 C78 1.401(3) . ?
C77 C82 1.407(3) . ?
C77 B2 1.647(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C91 H91 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(2) . ?
C46 H46 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.526(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C52 H52 0.9500 . ?
C83 C88 1.396(3) . ?
C83 C84 1.410(3) . ?
C83 B2 1.647(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.403(3) . ?
C72 C73 1.395(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C44 H44 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.387(3) . ?
C74 C73 1.388(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.396(3) . ?
C87 C86 1.380(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C71 C76 1.407(3) . ?
C71 B2 1.654(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.397(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.389(3) . ?
C75 H75 0.9500 . ?
C88 H88 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(3) . ?
C65 C66 1.403(3) . ?
C65 C70 1.407(3) . ?
C65 B2 1.651(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.398(3) . ?
C86 H86 0.9500 . ?
C86 C85 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(3) . ?
C35 H35 0.9500 . ?
C57 H57 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.387(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C73 H73 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.398(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.409(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C82 H82 0.9500 . ?
C82 C81 1.391(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.397(3) . ?
C85 H85 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.378(3) . ?
C80 C81 1.394(4) . ?
C27 H27 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(3) . ?
C79 H79 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C81 H81 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.379(4) . ?
C9 H9 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.382(4) . ?
C67 H67 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.367(4) . ?
C89 N5 1.135(4) . ?
C89 C90 1.439(4) . ?
C19 H19 0.9500 . ?
C5 H5 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 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
O2 Ni1 N1 88.97(5) . . ?
O2 Ni1 N3 84.76(5) . . ?
O2 Ni1 N2 168.43(5) . . ?
O1 Ni1 O2 93.44(5) . . ?
O1 Ni1 N1 86.89(5) . . ?
O1 Ni1 N3 171.31(5) . . ?
O1 Ni1 N4 93.93(5) . . ?
O1 Ni1 N2 95.93(5) . . ?
N1 Ni1 N2 84.79(5) . . ?
N3 Ni1 N1 84.58(5) . . ?
N3 Ni1 N2 84.96(5) . . ?
N4 Ni1 O2 87.91(5) . . ?
N4 Ni1 N1 176.81(6) . . ?
N4 Ni1 N3 94.50(6) . . ?
N4 Ni1 N2 98.17(6) . . ?
O1 P1 C7 112.32(7) . . ?
O1 P1 C1 113.11(8) . . ?
O1 P1 C13 107.24(7) . . ?
C7 P1 C13 109.58(8) . . ?
C1 P1 C7 108.62(8) . . ?
C1 P1 C13 105.72(8) . . ?
O2 P2 C17 110.49(8) . . ?
O2 P2 C23 111.64(8) . . ?
O2 P2 C16 108.26(7) . . ?
C17 P2 C23 109.24(8) . . ?
C17 P2 C16 108.10(8) . . ?
C23 P2 C16 109.04(8) . . ?
P2 O2 Ni1 113.52(7) . . ?
P1 O1 Ni1 114.41(6) . . ?
C13 N1 Ni1 107.61(10) . . ?
C13 N1 C14 110.53(13) . . ?
C13 N1 C38 112.98(13) . . ?
C14 N1 Ni1 105.21(10) . . ?
C14 N1 C38 111.44(13) . . ?
C38 N1 Ni1 108.68(10) . . ?
C29 N3 Ni1 103.21(10) . . ?
C29 N3 C15 112.11(13) . . ?
C16 N3 Ni1 108.83(10) . . ?
C16 N3 C29 111.52(13) . . ?
C16 N3 C15 112.34(13) . . ?
C15 N3 Ni1 108.33(10) . . ?
C39 N4 Ni1 163.87(15) . . ?
C41 N2 Ni1 111.64(10) . . ?
C30 N2 Ni1 107.93(10) . . ?
C30 N2 C41 112.00(13) . . ?
C37 N2 Ni1 103.80(10) . . ?
C37 N2 C41 110.30(13) . . ?
C37 N2 C30 110.87(13) . . ?
C61 C60 C64 114.35(15) . . ?
C61 C60 B1 125.04(15) . . ?
C64 C60 B1 120.61(15) . . ?
C55 C54 C59 114.91(16) . . ?
C55 C54 B1 124.39(15) . . ?
C59 C54 B1 120.68(15) . . ?
C47 C42 B1 120.76(15) . . ?
C43 C42 C47 114.57(15) . . ?
C43 C42 B1 124.63(15) . . ?
C12 C7 P1 122.64(13) . . ?
C8 C7 P1 117.80(13) . . ?
C8 C7 C12 119.55(16) . . ?
C32 C31 C41 120.70(16) . . ?
C36 C31 C41 121.09(16) . . ?
C36 C31 C32 118.18(17) . . ?
C42 C47 H47 118.4 . . ?
C46 C47 C42 123.25(17) . . ?
C46 C47 H47 118.4 . . ?
C48 C53 H53 118.5 . . ?
C52 C53 H53 118.5 . . ?
C52 C53 C48 122.95(17) . . ?
C60 C61 H61 118.5 . . ?
C91 C61 C60 122.94(17) . . ?
C91 C61 H61 118.5 . . ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.25(17) . . ?
C44 C43 H43 118.4 . . ?
C54 C55 H55 118.6 . . ?
C54 C55 C56 122.73(18) . . ?
C56 C55 H55 118.6 . . ?
C53 C48 B1 122.39(15) . . ?
C49 C48 C53 114.77(15) . . ?
C49 C48 B1 122.78(15) . . ?
C46 C45 H45 120.5 . . ?
C46 C45 C44 119.02(17) . . ?
C44 C45 H45 120.5 . . ?
C60 C64 H64 118.2 . . ?
C63 C64 C60 123.55(17) . . ?
C63 C64 H64 118.2 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C52 C51 C50 119.11(16) . . ?
C64 C63 H63 119.9 . . ?
C64 C63 C62 120.13(17) . . ?
C62 C63 H63 119.9 . . ?
C63 C62 H62 120.8 . . ?
C91 C62 C63 118.41(17) . . ?
C91 C62 H62 120.8 . . ?
C22 C17 P2 122.71(16) . . ?
C22 C17 C18 120.85(18) . . ?
C18 C17 P2 116.42(15) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.73(18) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.08(17) . . ?
C11 C12 H12 120.0 . . ?
C48 C49 H49 118.4 . . ?
C50 C49 C48 123.14(16) . . ?
C50 C49 H49 118.4 . . ?
C51 C50 C49 119.94(17) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C54 C59 H59 118.5 . . ?
C58 C59 C54 122.93(17) . . ?
C58 C59 H59 118.5 . . ?
C2 C1 P1 118.21(14) . . ?
C6 C1 P1 121.46(15) . . ?
C6 C1 C2 120.27(18) . . ?
N4 C39 C40 178.0(2) . . ?
C24 C23 P2 117.39(13) . . ?
C24 C23 C28 120.14(16) . . ?
C28 C23 P2 122.44(14) . . ?
N2 C41 C31 114.40(13) . . ?
N2 C41 H41A 108.7 . . ?
N2 C41 H41B 108.7 . . ?
C31 C41 H41A 108.7 . . ?
C31 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
P1 C13 H13A 109.8 . . ?
P1 C13 H13B 109.8 . . ?
N1 C13 P1 109.16(11) . . ?
N1 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
N3 C29 H29A 109.6 . . ?
N3 C29 H29B 109.6 . . ?
N3 C29 C30 110.07(14) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C78 C77 C82 115.03(18) . . ?
C78 C77 B2 123.23(17) . . ?
C82 C77 B2 121.74(17) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.81(17) . . ?
C33 C32 H32 119.6 . . ?
C61 C91 H91 119.7 . . ?
C62 C91 C61 120.62(17) . . ?
C62 C91 H91 119.7 . . ?
N1 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
N1 C14 C15 110.23(14) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 119.95(17) . . ?
C45 C46 H46 120.0 . . ?
N1 C38 H38A 109.1 . . ?
N1 C38 H38B 109.1 . . ?
N1 C38 C37 112.29(13) . . ?
H38A C38 H38B 107.9 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
P2 C16 H16A 110.2 . . ?
P2 C16 H16B 110.2 . . ?
N3 C16 P2 107.56(11) . . ?
N3 C16 H16A 110.2 . . ?
N3 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.08(17) . . ?
C51 C52 H52 120.0 . . ?
C88 C83 C84 114.97(18) . . ?
C88 C83 B2 124.53(17) . . ?
C84 C83 B2 120.50(17) . . ?
N2 C30 C29 111.83(14) . . ?
N2 C30 H30A 109.3 . . ?
N2 C30 H30B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.92(18) . . ?
C34 C33 H33 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.03(18) . . ?
C10 C11 H11 120.0 . . ?
C71 C72 H72 118.5 . . ?
C73 C72 H72 118.5 . . ?
C73 C72 C71 123.02(18) . . ?
N3 C15 C14 113.06(13) . . ?
N3 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.97(17) . . ?
C45 C44 H44 120.0 . . ?
C75 C74 H74 120.7 . . ?
C75 C74 C73 118.51(19) . . ?
C73 C74 H74 120.7 . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C86 C87 C88 120.5(2) . . ?
N2 C37 C38 111.46(14) . . ?
N2 C37 H37A 109.3 . . ?
N2 C37 H37B 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C72 C71 C76 114.87(17) . . ?
C72 C71 B2 123.02(16) . . ?
C76 C71 B2 121.90(17) . . ?
C77 C78 H78 118.4 . . ?
C79 C78 C77 123.2(2) . . ?
C79 C78 H78 118.4 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.87(17) . . ?
C9 C8 H8 120.1 . . ?
C71 C76 H76 118.6 . . ?
C75 C76 C71 122.79(19) . . ?
C75 C76 H76 118.6 . . ?
C74 C75 C76 120.63(19) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C83 C88 H88 118.5 . . ?
C87 C88 C83 123.0(2) . . ?
C87 C88 H88 118.5 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 C59 120.25(18) . . ?
C57 C58 H58 119.9 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.65(17) . . ?
C35 C36 H36 119.7 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.67(19) . . ?
C27 C28 H28 120.2 . . ?
C66 C65 C70 114.97(18) . . ?
C66 C65 B2 124.23(18) . . ?
C70 C65 B2 120.70(18) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.83(18) . . ?
C35 C34 H34 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.01(19) . . ?
C26 C25 H25 120.0 . . ?
C83 C84 H84 118.8 . . ?
C85 C84 C83 122.4(2) . . ?
C85 C84 H84 118.8 . . ?
C87 C86 H86 120.8 . . ?
C87 C86 C85 118.47(19) . . ?
C85 C86 H86 120.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.67(19) . . ?
C3 C2 H2 120.2 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.58(18) . . ?
C57 C56 H56 119.7 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.50(18) . . ?
C34 C35 H35 119.7 . . ?
C58 C57 H57 120.7 . . ?
C56 C57 C58 118.57(18) . . ?
C56 C57 H57 120.7 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.10(18) . . ?
C9 C10 H10 119.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.17(19) . . ?
C74 C73 H73 119.9 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.5(2) . . ?
C67 C66 H66 118.7 . . ?
C17 C22 H22 120.7 . . ?
C17 C22 C21 118.7(2) . . ?
C21 C22 H22 120.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.43(18) . . ?
C27 C26 H26 119.8 . . ?
C77 C82 H82 118.7 . . ?
C81 C82 C77 122.7(2) . . ?
C81 C82 H82 118.7 . . ?
C65 C70 H70 118.6 . . ?
C69 C70 C65 122.8(2) . . ?
C69 C70 H70 118.6 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.7(2) . . ?
C86 C85 H85 119.7 . . ?
C79 C80 H80 120.3 . . ?
C79 C80 C81 119.4(2) . . ?
C81 C80 H80 120.3 . . ?
C28 C27 C26 120.00(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C78 C79 H79 120.2 . . ?
C80 C79 C78 119.7(2) . . ?
C80 C79 H79 120.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C82 C81 C80 120.0(2) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C70 C69 H69 119.9 . . ?
C68 C69 C70 120.2(2) . . ?
C68 C69 H69 119.9 . . ?
C60 B1 C42 111.55(13) . . ?
C60 B1 C48 109.28(13) . . ?
C54 B1 C60 107.26(13) . . ?
C54 B1 C42 109.81(13) . . ?
C54 B1 C48 109.95(13) . . ?
C42 B1 C48 108.98(13) . . ?
C8 C9 C10 120.36(19) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C77 B2 C71 107.38(15) . . ?
C77 B2 C65 108.59(15) . . ?
C83 B2 C77 110.94(15) . . ?
C83 B2 C71 109.75(15) . . ?
C83 B2 C65 110.25(15) . . ?
C65 B2 C71 109.88(15) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C69 C68 H68 120.5 . . ?
C69 C68 C67 119.0(2) . . ?
C67 C68 H68 120.5 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.4(2) . . ?
C68 C67 H67 119.8 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
N5 C89 C90 178.3(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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
Ni1 N1 C13 P1 -40.51(12) . . . . ?
Ni1 N1 C14 C15 45.17(14) . . . . ?
Ni1 N1 C38 C37 17.49(16) . . . . ?
Ni1 N3 C29 C30 48.50(14) . . . . ?
Ni1 N3 C16 P2 -42.23(12) . . . . ?
Ni1 N3 C15 C14 18.87(16) . . . . ?
Ni1 N2 C41 C31 171.64(11) . . . . ?
Ni1 N2 C30 C29 21.65(16) . . . . ?
Ni1 N2 C37 C38 46.06(15) . . . . ?
P1 C7 C12 C11 179.24(14) . . . . ?
P1 C7 C8 C9 -179.29(17) . . . . ?
P1 C1 C2 C3 177.05(18) . . . . ?
P1 C1 C6 C5 -175.9(2) . . . . ?
P2 C17 C22 C21 -179.67(17) . . . . ?
P2 C17 C18 C19 179.98(17) . . . . ?
P2 C23 C28 C27 -179.01(15) . . . . ?
O2 P2 C17 C22 169.86(16) . . . . ?
O2 P2 C17 C18 -11.42(17) . . . . ?
O2 P2 C23 C24 28.04(16) . . . . ?
O2 P2 C23 C28 -153.91(14) . . . . ?
O2 P2 C16 N3 25.45(13) . . . . ?
O1 P1 C7 C12 -148.14(14) . . . . ?
O1 P1 C7 C8 31.45(17) . . . . ?
O1 P1 C1 C2 30.05(18) . . . . ?
O1 P1 C1 C6 -152.80(16) . . . . ?
O1 P1 C13 N1 30.18(13) . . . . ?
N1 C14 C15 N3 -44.18(18) . . . . ?
N1 C38 C37 N2 -44.21(19) . . . . ?
N3 C29 C30 N2 -48.83(19) . . . . ?
C60 C61 C91 C62 0.6(3) . . . . ?
C60 C64 C63 C62 -0.7(3) . . . . ?
C54 C55 C56 C57 0.1(3) . . . . ?
C54 C59 C58 C57 -1.3(3) . . . . ?
C42 C47 C46 C45 0.5(3) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C7 P1 O1 Ni1 116.49(8) . . . . ?
C7 P1 C1 C2 155.47(15) . . . . ?
C7 P1 C1 C6 -27.39(19) . . . . ?
C7 P1 C13 N1 -91.99(12) . . . . ?
C7 C12 C11 C10 0.4(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
C31 C36 C35 C34 0.7(3) . . . . ?
C47 C42 C43 C44 0.3(2) . . . . ?
C47 C42 B1 C60 -67.5(2) . . . . ?
C47 C42 B1 C54 173.70(15) . . . . ?
C47 C42 B1 C48 53.2(2) . . . . ?
C53 C48 C49 C50 1.4(2) . . . . ?
C53 C48 B1 C60 -40.9(2) . . . . ?
C53 C48 B1 C54 76.61(19) . . . . ?
C53 C48 B1 C42 -162.99(15) . . . . ?
C61 C60 C64 C63 0.8(2) . . . . ?
C61 C60 B1 C54 138.86(16) . . . . ?
C61 C60 B1 C42 18.6(2) . . . . ?
C61 C60 B1 C48 -101.99(18) . . . . ?
C43 C42 C47 C46 -0.8(3) . . . . ?
C43 C42 B1 C60 114.78(17) . . . . ?
C43 C42 B1 C54 -4.0(2) . . . . ?
C43 C42 B1 C48 -124.48(17) . . . . ?
C55 C54 C59 C58 2.1(3) . . . . ?
C55 C54 B1 C60 129.22(17) . . . . ?
C55 C54 B1 C42 -109.39(18) . . . . ?
C55 C54 B1 C48 10.5(2) . . . . ?
C55 C56 C57 C58 0.8(3) . . . . ?
C48 C53 C52 C51 0.1(3) . . . . ?
C48 C49 C50 C51 -0.6(3) . . . . ?
C64 C60 C61 C91 -0.7(2) . . . . ?
C64 C60 B1 C54 -41.82(19) . . . . ?
C64 C60 B1 C42 -162.10(15) . . . . ?
C64 C60 B1 C48 77.33(19) . . . . ?
C64 C63 C62 C91 0.6(3) . . . . ?
C63 C62 C91 C61 -0.5(3) . . . . ?
C17 P2 O2 Ni1 -114.30(8) . . . . ?
C17 P2 C23 C24 -94.46(15) . . . . ?
C17 P2 C23 C28 83.59(16) . . . . ?
C17 P2 C16 N3 145.16(11) . . . . ?
C17 C22 C21 C20 -0.5(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C24 C23 C28 C27 -1.0(3) . . . . ?
C24 C25 C26 C27 -1.4(3) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C12 C11 C10 C9 -0.3(3) . . . . ?
C49 C48 B1 C60 142.03(16) . . . . ?
C49 C48 B1 C54 -100.49(18) . . . . ?
C49 C48 B1 C42 19.9(2) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C59 C54 C55 C56 -1.5(3) . . . . ?
C59 C54 B1 C60 -52.74(19) . . . . ?
C59 C54 B1 C42 68.65(19) . . . . ?
C59 C54 B1 C48 -171.46(15) . . . . ?
C59 C58 C57 C56 -0.2(3) . . . . ?
C1 P1 O1 Ni1 -120.11(8) . . . . ?
C1 P1 C7 C12 85.99(16) . . . . ?
C1 P1 C7 C8 -94.42(16) . . . . ?
C1 P1 C13 N1 151.13(11) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C1 C6 C5 C4 -0.8(4) . . . . ?
C23 P2 O2 Ni1 123.92(8) . . . . ?
C23 P2 C17 C22 -66.95(19) . . . . ?
C23 P2 C17 C18 111.76(16) . . . . ?
C23 P2 C16 N3 -96.19(12) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C23 C28 C27 C26 -0.1(3) . . . . ?
C41 N2 C30 C29 -101.63(16) . . . . ?
C41 N2 C37 C38 165.77(13) . . . . ?
C41 C31 C32 C33 -174.60(16) . . . . ?
C41 C31 C36 C35 174.72(17) . . . . ?
C13 P1 O1 Ni1 -3.96(10) . . . . ?
C13 P1 C7 C12 -29.05(17) . . . . ?
C13 P1 C7 C8 150.54(15) . . . . ?
C13 P1 C1 C2 -87.00(17) . . . . ?
C13 P1 C1 C6 90.14(18) . . . . ?
C13 N1 C14 C15 161.06(13) . . . . ?
C13 N1 C38 C37 -101.87(16) . . . . ?
C29 N3 C16 P2 -155.44(11) . . . . ?
C29 N3 C15 C14 132.11(15) . . . . ?
C77 C78 C79 C80 -0.5(3) . . . . ?
C77 C82 C81 C80 0.3(3) . . . . ?
C32 C31 C41 N2 90.06(19) . . . . ?
C32 C31 C36 C35 -3.1(3) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C14 N1 C13 P1 -154.89(11) . . . . ?
C14 N1 C38 C37 132.98(15) . . . . ?
C46 C45 C44 C43 -0.7(3) . . . . ?
C38 N1 C13 P1 79.47(14) . . . . ?
C38 N1 C14 C15 -72.43(17) . . . . ?
C16 P2 O2 Ni1 3.90(9) . . . . ?
C16 P2 C17 C22 51.57(19) . . . . ?
C16 P2 C17 C18 -129.72(15) . . . . ?
C16 P2 C23 C24 147.61(13) . . . . ?
C16 P2 C23 C28 -34.34(17) . . . . ?
C16 N3 C29 C30 165.18(14) . . . . ?
C16 N3 C15 C14 -101.37(16) . . . . ?
C52 C53 C48 C49 -1.2(2) . . . . ?
C52 C53 C48 B1 -178.47(16) . . . . ?
C52 C51 C50 C49 -0.5(3) . . . . ?
C83 C84 C85 C86 0.0(3) . . . . ?
C30 N2 C41 C31 -67.20(18) . . . . ?
C30 N2 C37 C38 -69.59(17) . . . . ?
C33 C34 C35 C36 1.7(3) . . . . ?
C11 C10 C9 C8 0.3(4) . . . . ?
C72 C71 C76 C75 -0.6(3) . . . . ?
C72 C71 B2 C77 101.24(19) . . . . ?
C72 C71 B2 C83 -19.4(2) . . . . ?
C72 C71 B2 C65 -140.84(18) . . . . ?
C15 N3 C29 C30 -67.86(17) . . . . ?
C15 N3 C16 P2 77.73(14) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C87 C86 C85 C84 -0.4(3) . . . . ?
C37 N2 C41 C31 56.79(18) . . . . ?
C37 N2 C30 C29 134.70(15) . . . . ?
C71 C72 C73 C74 0.3(3) . . . . ?
C71 C76 C75 C74 0.6(3) . . . . ?
C78 C77 C82 C81 -2.1(3) . . . . ?
C78 C77 B2 C83 105.6(2) . . . . ?
C78 C77 B2 C71 -14.4(2) . . . . ?
C78 C77 B2 C65 -133.12(19) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C76 C71 B2 C77 -73.3(2) . . . . ?
C76 C71 B2 C83 166.01(16) . . . . ?
C76 C71 B2 C65 44.6(2) . . . . ?
C75 C74 C73 C72 -0.4(3) . . . . ?
C88 C83 C84 C85 0.4(3) . . . . ?
C88 C83 B2 C77 11.0(2) . . . . ?
C88 C83 B2 C71 129.51(18) . . . . ?
C88 C83 B2 C65 -109.3(2) . . . . ?
C88 C87 C86 C85 0.2(3) . . . . ?
C36 C31 C41 N2 -87.7(2) . . . . ?
C36 C31 C32 C33 3.3(3) . . . . ?
C65 C66 C67 C68 0.8(3) . . . . ?
C65 C70 C69 C68 2.2(3) . . . . ?
C25 C24 C23 P2 179.00(14) . . . . ?
C25 C24 C23 C28 0.9(3) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C84 C83 C88 C87 -0.6(3) . . . . ?
C84 C83 B2 C77 -169.78(17) . . . . ?
C84 C83 B2 C71 -51.3(2) . . . . ?
C84 C83 B2 C65 69.9(2) . . . . ?
C86 C87 C88 C83 0.3(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C73 C72 C71 C76 0.2(3) . . . . ?
C73 C72 C71 B2 -174.73(17) . . . . ?
C73 C74 C75 C76 -0.1(3) . . . . ?
C66 C65 C70 C69 -3.2(3) . . . . ?
C66 C65 B2 C77 -141.28(19) . . . . ?
C66 C65 B2 C83 -19.5(3) . . . . ?
C66 C65 B2 C71 101.5(2) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C22 C21 C20 C19 -1.2(4) . . . . ?
C82 C77 C78 C79 2.1(3) . . . . ?
C82 C77 B2 C83 -73.4(2) . . . . ?
C82 C77 B2 C71 166.66(17) . . . . ?
C82 C77 B2 C65 47.9(2) . . . . ?
C70 C65 C66 C67 1.8(3) . . . . ?
C70 C65 B2 C77 42.5(2) . . . . ?
C70 C65 B2 C83 164.28(18) . . . . ?
C70 C65 B2 C71 -74.6(2) . . . . ?
C70 C69 C68 C67 0.6(4) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C79 C80 C81 C82 1.5(3) . . . . ?
C18 C17 C22 C21 1.7(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C81 C80 C79 C78 -1.4(3) . . . . ?
C69 C68 C67 C66 -2.0(4) . . . . ?
B1 C60 C61 C91 178.61(15) . . . . ?
B1 C60 C64 C63 -178.58(16) . . . . ?
B1 C54 C55 C56 176.67(17) . . . . ?
B1 C54 C59 C58 -176.12(17) . . . . ?
B1 C42 C47 C46 -178.72(16) . . . . ?
B1 C42 C43 C44 178.15(16) . . . . ?
B1 C48 C49 C50 178.70(16) . . . . ?
B2 C77 C78 C79 -176.89(19) . . . . ?
B2 C77 C82 C81 176.99(19) . . . . ?
B2 C83 C88 C87 178.64(17) . . . . ?
B2 C83 C84 C85 -178.86(18) . . . . ?
B2 C71 C76 C75 174.33(17) . . . . ?
B2 C65 C66 C67 -174.60(19) . . . . ?
B2 C65 C70 C69 173.3(2) . . . . ?
C21 C20 C19 C18 1.6(4) . . . . ?

_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 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.513
####################################################################### 
# 
# 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_2025_nks_9740_03mecn_auto_1
_database_code_depnum_ccdc_archive 'CCDC 2516153'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H59 N4 O3 P3, C2 H3 N'
_chemical_formula_sum            'C56 H62 N5 O3 P3'
_chemical_formula_weight         946.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O P '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.82860(10)
_cell_length_b                   12.83880(10)
_cell_length_c                   17.7410(2)
_cell_angle_alpha                76.1760(10)
_cell_angle_beta                 79.8520(10)
_cell_angle_gamma                62.7780(10)
_cell_volume                     2515.53(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92989
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      33.5510
_cell_measurement_theta_min      1.9540
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            162859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.604
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9196
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  -5.00   0.50    5.00    --  -16.31 116.00 134.00  104
  2  ω     11.00  60.00   0.50    5.00    --   19.28-116.00  46.00   98
  3  ω    -56.00  -2.00   0.50    5.00    --  -16.31 -57.00 -90.00  108
  4  ω    -56.00  -2.00   0.50    5.00    --  -16.31 -57.00-180.00  108
  5  ω     21.00  63.00   0.50    5.00    --  -16.31  19.00  90.00   84
  6  ω     21.00  63.00   0.50    5.00    --  -16.31  19.00-150.00   84
  7  ω      5.00  62.00   0.50    5.00    --   19.28  57.00 -90.00  114
  8  ω     -4.00  23.00   0.50    5.00    --   19.28  78.00  48.10   54
  9  ω    -60.00 -17.00   0.50    5.00    --   19.28 -19.00 -30.00   86
 10  ω    -60.00 -17.00   0.50    5.00    --   19.28 -19.00 -60.00   86
 11  ω     -4.00  23.00   0.50    5.00    --   19.28  78.00-132.09   54
 12  ω      5.00  62.00   0.50    5.00    --   19.28  57.00   0.00  114
 13  ω     -4.00  24.00   0.50    5.00    --   19.28  77.00-158.00   56
 14  ω      5.00  62.00   0.50    5.00    --   19.28  57.00 120.00  114
 15  ω    -60.00 -17.00   0.50    5.00    --   19.28 -19.00 -90.00   86
 16  ω    -60.00 -17.00   0.50    5.00    --   19.28 -19.00   0.00   86
 17  ω      0.00  52.00   0.50    5.00    --   19.28 -99.00   0.00  104
 18  ω     -5.00  21.00   0.50    5.00    --   19.28  80.00-173.54   52
 19  ω      0.00  52.00   0.50    5.00    --   19.28 -99.00  30.00  104
 20  ω    -60.00 -17.00   0.50    5.00    --   19.28 -19.00  90.00   86
 21  ω    -53.00   2.00   0.50    5.00    --  -16.31 105.00   1.58  110
 22  ω    -72.00 -20.00   0.50    5.00    --  -16.31 139.00  67.28  104
 23  ω     21.00  63.00   0.50    5.00    --  -16.31  19.00-120.00   84
 24  ω    -71.00 -18.00   0.50    5.00    --  -16.31 136.00 -70.83  106
 25  ω    -46.00  12.00   0.50    5.00    --  -16.31  91.00-150.35  116
 26  ω    -45.00  13.00   0.50    5.00    --  -16.31  90.00-121.75  116
 27  ω    -71.00 -18.00   0.50    5.00    --  -16.31 136.00 147.56  106
 28  ω      0.00  52.00   0.50    5.00    --   19.28 -99.00 -30.00  104
 29  ω     -5.00  22.00   0.50    5.00    --   19.28  79.00 126.48   54
 30  ω    -18.00  42.00   0.50    5.00    --   19.28 -77.00 -90.00  120
 31  ω      5.00  97.00   0.50    5.00    --   19.28  38.00-150.00  184
 32  ω     -4.00  24.00   0.50    5.00    --   19.28  77.00 -82.19   56
 33  ω     -3.00  24.00   0.50    5.00    --   19.28  76.00  90.28   54
 34  ω    -18.00  42.00   0.50    5.00    --   19.28 -77.00  60.00  120
 35  ω     -5.00  50.00   0.50    5.00    --   19.28 -92.00 116.49  110
 36  ω      5.00  97.00   0.50    5.00    --   19.28  38.00  30.00  184
 37  ω    -53.00   2.00   0.50    5.00    --  -16.31 105.00  98.31  110
 38  ω    -71.00 -20.00   0.50    5.00    --  -16.31 136.00  15.11  102
 39  ω    -49.00   7.00   0.50    5.00    --  -16.31  98.00 -90.99  112
 40  ω     21.00  99.00   0.50    5.00    --   19.28  19.00 -60.00  156
 41  ω    -60.00 -17.00   0.50    5.00    --   19.28 -19.00 150.00   86
;
_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      -0.0262915000
_diffrn_orient_matrix_UB_12      0.0621258000
_diffrn_orient_matrix_UB_13      -0.0001589000
_diffrn_orient_matrix_UB_21      0.0038246000
_diffrn_orient_matrix_UB_22      -0.0114201000
_diffrn_orient_matrix_UB_23      0.0408022000
_diffrn_orient_matrix_UB_31      0.0564218000
_diffrn_orient_matrix_UB_32      -0.0006160000
_diffrn_orient_matrix_UB_33      -0.0063762000
_diffrn_oxdiff_ac3_digest_hkl    019823867a0f18dd29176002fedef28bce97d4
_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                15989
_reflns_number_total             18282
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         18282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.094
_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)+(0.0401P)²+2.0366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C31(H31A,H31B), C13(H13A,H13B), C30(H30A,H30B), C16(H16A,
 H16B), C44(H44A,H44B), C15(H15A,H15B), C54(H54A,H54B), C45(H45A,H45B),
 C29(H29A,H29B), C46(H46A,H46B), C53(H53A,H53B)
1.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C12(H12), C39(H39), C48(H48), C22(H22), C6(H6), C37(H37), C42(H42),
 C8(H8), C33(H33), C2(H2), C18(H18), C11(H11), C52(H52), C40(H40), C3(H3),
 C28(H28), C34(H34), C49(H49), C10(H10), C41(H41), C24(H24), C21(H21), C36(H36),
  C9(H9), C4(H4), C20(H20), C5(H5), C35(H35), C51(H51), C19(H19), C50(H50),
 C25(H25), C27(H27), C26(H26)
1.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C)
;
_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
P3 P 0.65797(3) 0.52404(3) 0.66847(2) 0.01180(6) Uani 1 1 d . . . . .
P1 P 0.93753(3) 0.68932(3) 0.15138(2) 0.01317(6) Uani 1 1 d . . . . .
P2 P 0.40346(3) 0.95345(3) 0.28002(2) 0.01210(6) Uani 1 1 d . . . . .
O3 O 0.75774(8) 0.49642(8) 0.71394(5) 0.01687(16) Uani 1 1 d . . . . .
O2 O 0.31358(8) 1.01406(8) 0.34036(5) 0.01723(16) Uani 1 1 d . . . . .
O1 O 0.81315(8) 0.76377(9) 0.13118(5) 0.01983(18) Uani 1 1 d . . . . .
N3 N 0.66056(8) 0.72062(8) 0.55902(5) 0.01146(16) Uani 1 1 d . . . . .
N2 N 0.58573(8) 0.82083(9) 0.37362(6) 0.01253(16) Uani 1 1 d . . . . .
N1 N 0.90564(8) 0.67759(9) 0.30703(6) 0.01273(16) Uani 1 1 d . . . . .
N4 N 0.86653(8) 0.78421(8) 0.47008(5) 0.01189(16) Uani 1 1 d . . . . .
C17 C 0.46897(10) 1.04657(10) 0.22045(7) 0.01445(19) Uani 1 1 d . . . . .
C14 C 0.78532(10) 0.77121(10) 0.31298(7) 0.01336(19) Uani 1 1 d . . . . .
H14A H 0.753076 0.797384 0.262653 0.016 Uiso 1 1 calc R U . . .
H14B H 0.786422 0.838946 0.327413 0.016 Uiso 1 1 calc R U . . .
C31 C 0.58703(10) 0.67868(10) 0.61897(6) 0.01271(18) Uani 1 1 d . . . . .
H31A H 0.519724 0.688972 0.595053 0.015 Uiso 1 1 calc R U . . .
H31B H 0.557504 0.729363 0.657895 0.015 Uiso 1 1 calc R U . . .
C1 C 1.03689(11) 0.72212(11) 0.07420(7) 0.0149(2) Uani 1 1 d . . . . .
C13 C 0.97382(10) 0.71166(10) 0.23921(6) 0.01335(19) Uani 1 1 d . . . . .
H13A H 1.057103 0.663989 0.245716 0.016 Uiso 1 1 calc R U . . .
H13B H 0.956672 0.794691 0.234468 0.016 Uiso 1 1 calc R U . . .
C30 C 0.58488(10) 0.83434(10) 0.51164(7) 0.01364(19) Uani 1 1 d . . . . .
H30A H 0.632607 0.874721 0.484718 0.016 Uiso 1 1 calc R U . . .
H30B H 0.525998 0.884686 0.546077 0.016 Uiso 1 1 calc R U . . .
C16 C 0.52234(10) 0.81188(10) 0.31642(7) 0.01376(19) Uani 1 1 d . . . . .
H16A H 0.490371 0.755176 0.340080 0.017 Uiso 1 1 calc R U . . .
H16B H 0.577168 0.781612 0.273012 0.017 Uiso 1 1 calc R U . . .
C47 C 0.85695(11) 0.98669(10) 0.41906(7) 0.0162(2) Uani 1 1 d . . . . .
C38 C 0.69530(10) 0.43025(10) 0.59724(7) 0.01394(19) Uani 1 1 d . . . . .
C44 C 0.75084(10) 0.73309(10) 0.59319(6) 0.01270(18) Uani 1 1 d . . . . .
H44A H 0.764944 0.682572 0.644155 0.015 Uiso 1 1 calc R U . . .
H44B H 0.720966 0.814836 0.600154 0.015 Uiso 1 1 calc R U . . .
C15 C 0.70744(10) 0.72749(10) 0.37290(7) 0.01305(18) Uani 1 1 d . . . . .
H15A H 0.709921 0.656745 0.360506 0.016 Uiso 1 1 calc R U . . .
H15B H 0.736082 0.706660 0.424029 0.016 Uiso 1 1 calc R U . . .
C7 C 0.98148(10) 0.53194(11) 0.16144(7) 0.01454(19) Uani 1 1 d . . . . .
C54 C 0.96614(10) 0.63381(10) 0.37923(6) 0.01330(19) Uani 1 1 d . . . . .
H54A H 1.046235 0.576695 0.368108 0.016 Uiso 1 1 calc R U . . .
H54B H 0.928091 0.591038 0.416878 0.016 Uiso 1 1 calc R U . . .
C43 C 0.71336(11) 0.46932(11) 0.51783(7) 0.0174(2) Uani 1 1 d . . . . .
H43 H 0.704953 0.546761 0.499709 0.021 Uiso 1 1 calc R U . . .
C45 C 0.86715(10) 0.69984(10) 0.54291(6) 0.01313(18) Uani 1 1 d . . . . .
H45A H 0.926700 0.691659 0.573778 0.016 Uiso 1 1 calc R U . . .
H45B H 0.890383 0.622557 0.529930 0.016 Uiso 1 1 calc R U . . .
C29 C 0.52265(10) 0.81929(11) 0.45145(7) 0.01436(19) Uani 1 1 d . . . . .
H29A H 0.516650 0.744443 0.468274 0.017 Uiso 1 1 calc R U . . .
H29B H 0.443546 0.883059 0.448513 0.017 Uiso 1 1 calc R U . . .
C46 C 0.86970(11) 0.88856(11) 0.48889(7) 0.0160(2) Uani 1 1 d . . . . .
H46A H 0.943613 0.863350 0.510629 0.019 Uiso 1 1 calc R U . . .
H46B H 0.806780 0.919833 0.528324 0.019 Uiso 1 1 calc R U . . .
C53 C 0.97110(10) 0.72636(10) 0.41792(7) 0.01370(19) Uani 1 1 d . . . . .
H53A H 1.039834 0.687675 0.447670 0.016 Uiso 1 1 calc R U . . .
H53B H 0.981167 0.787559 0.377402 0.016 Uiso 1 1 calc R U . . .
C32 C 0.53876(10) 0.50400(10) 0.73093(7) 0.0148(2) Uani 1 1 d . . . . .
C12 C 1.04738(12) 0.44522(12) 0.22077(8) 0.0199(2) Uani 1 1 d . . . . .
H12 H 1.071445 0.467439 0.258338 0.024 Uiso 1 1 calc R U . . .
C39 C 0.70981(11) 0.31293(11) 0.62365(8) 0.0187(2) Uani 1 1 d . . . . .
H39 H 0.699515 0.285676 0.676641 0.022 Uiso 1 1 calc R U . . .
C48 C 0.94617(12) 1.02385(12) 0.39474(8) 0.0207(2) Uani 1 1 d . . . . .
H48 H 1.014573 0.986378 0.420757 0.025 Uiso 1 1 calc R U . . .
C22 C 0.40694(12) 1.16861(11) 0.22118(7) 0.0186(2) Uani 1 1 d . . . . .
H22 H 0.338596 1.196618 0.253788 0.022 Uiso 1 1 calc R U . . .
C6 C 0.99190(12) 0.83034(12) 0.02221(8) 0.0199(2) Uani 1 1 d . . . . .
H6 H 0.914307 0.885478 0.030024 0.024 Uiso 1 1 calc R U . . .
C23 C 0.33732(11) 0.91717(10) 0.21422(7) 0.0156(2) Uani 1 1 d . . . . .
C37 C 0.54830(12) 0.47454(11) 0.81106(7) 0.0189(2) Uani 1 1 d . . . . .
H37 H 0.615351 0.464361 0.831035 0.023 Uiso 1 1 calc R U . . .
C42 C 0.74400(12) 0.39242(12) 0.46555(8) 0.0206(2) Uani 1 1 d . . . . .
H42 H 0.756617 0.418560 0.412663 0.025 Uiso 1 1 calc R U . . .
C8 C 0.94715(12) 0.49695(12) 0.10469(7) 0.0198(2) Uani 1 1 d . . . . .
H8 H 0.903495 0.554027 0.064933 0.024 Uiso 1 1 calc R U . . .
C33 C 0.43841(11) 0.51735(13) 0.70130(8) 0.0210(2) Uani 1 1 d . . . . .
H33 H 0.432091 0.536155 0.647817 0.025 Uiso 1 1 calc R U . . .
C2 C 1.15384(11) 0.64059(12) 0.06238(8) 0.0194(2) Uani 1 1 d . . . . .
H2 H 1.184935 0.569056 0.097210 0.023 Uiso 1 1 calc R U . . .
C18 C 0.57247(11) 1.00471(12) 0.17191(8) 0.0199(2) Uani 1 1 d . . . . .
H18 H 0.614707 0.923652 0.171172 0.024 Uiso 1 1 calc R U . . .
C11 C 1.07708(12) 0.32545(12) 0.22370(8) 0.0224(2) Uani 1 1 d . . . . .
H11 H 1.120188 0.267989 0.263542 0.027 Uiso 1 1 calc R U . . .
N5 N 0.69624(17) 0.63330(15) -0.01596(9) 0.0425(4) Uani 1 1 d . . . . .
C52 C 0.75565(12) 1.04386(12) 0.37861(8) 0.0208(2) Uani 1 1 d . . . . .
H52 H 0.695079 1.020758 0.394477 0.025 Uiso 1 1 calc R U . . .
C40 C 0.73952(12) 0.23687(12) 0.57117(9) 0.0218(2) Uani 1 1 d . . . . .
H40 H 0.748502 0.159202 0.589076 0.026 Uiso 1 1 calc R U . . .
C3 C 1.22393(13) 0.66637(14) -0.00153(9) 0.0256(3) Uani 1 1 d . . . . .
H3 H 1.301743 0.611818 -0.009488 0.031 Uiso 1 1 calc R U . . .
C28 C 0.21737(12) 0.94726(13) 0.22947(8) 0.0226(2) Uani 1 1 d . . . . .
H28 H 0.175847 0.984536 0.271452 0.027 Uiso 1 1 calc R U . . .
C34 C 0.34801(12) 0.50254(14) 0.75175(9) 0.0262(3) Uani 1 1 d . . . . .
H34 H 0.281419 0.511221 0.731982 0.031 Uiso 1 1 calc R U . . .
C49 C 0.93355(14) 1.11682(13) 0.33168(9) 0.0275(3) Uani 1 1 d . . . . .
H49 H 0.992822 1.141921 0.316636 0.033 Uiso 1 1 calc R U . . .
C10 C 1.04230(13) 0.29186(12) 0.16710(8) 0.0228(2) Uani 1 1 d . . . . .
H10 H 1.062123 0.211963 0.169162 0.027 Uiso 1 1 calc R U . . .
C41 C 0.75577(12) 0.27687(12) 0.49211(8) 0.0216(2) Uani 1 1 d . . . . .
H41 H 0.774519 0.226414 0.456925 0.026 Uiso 1 1 calc R U . . .
C24 C 0.39913(13) 0.86121(12) 0.15109(8) 0.0241(3) Uani 1 1 d . . . . .
H24 H 0.479263 0.839859 0.140896 0.029 Uiso 1 1 calc R U . . .
C21 C 0.44635(14) 1.24831(13) 0.17372(8) 0.0248(3) Uani 1 1 d . . . . .
H21 H 0.404435 1.329433 0.174323 0.030 Uiso 1 1 calc R U . . .
C36 C 0.45716(13) 0.46036(13) 0.86124(8) 0.0251(3) Uani 1 1 d . . . . .
H36 H 0.463314 0.441147 0.914743 0.030 Uiso 1 1 calc R U . . .
C9 C 0.97803(14) 0.37741(14) 0.10756(8) 0.0251(3) Uani 1 1 d . . . . .
H9 H 0.955594 0.354627 0.069474 0.030 Uiso 1 1 calc R U . . .
C4 C 1.17782(14) 0.77360(15) -0.05355(8) 0.0262(3) Uani 1 1 d . . . . .
H4 H 1.224431 0.789985 -0.096713 0.031 Uiso 1 1 calc R U . . .
C20 C 0.54857(14) 1.20649(14) 0.12534(9) 0.0285(3) Uani 1 1 d . . . . .
H20 H 0.574921 1.259791 0.093196 0.034 Uiso 1 1 calc R U . . .
C5 C 1.06286(14) 0.85573(13) -0.04114(8) 0.0251(3) Uani 1 1 d . . . . .
H5 H 1.032853 0.928179 -0.075242 0.030 Uiso 1 1 calc R U . . .
C35 C 0.35731(13) 0.47479(13) 0.83164(9) 0.0273(3) Uani 1 1 d . . . . .
H35 H 0.296457 0.465863 0.865355 0.033 Uiso 1 1 calc R U . . .
C51 C 0.74398(14) 1.13486(13) 0.31494(9) 0.0278(3) Uani 1 1 d . . . . .
H51 H 0.676552 1.171155 0.287967 0.033 Uiso 1 1 calc R U . . .
C19 C 0.61176(13) 1.08524(14) 0.12472(9) 0.0270(3) Uani 1 1 d . . . . .
H19 H 0.680719 1.057713 0.092593 0.032 Uiso 1 1 calc R U . . .
C50 C 0.83315(15) 1.17174(13) 0.29149(9) 0.0299(3) Uani 1 1 d . . . . .
H50 H 0.825300 1.232904 0.249085 0.036 Uiso 1 1 calc R U . . .
C25 C 0.33987(17) 0.83753(14) 0.10338(10) 0.0344(4) Uani 1 1 d . . . . .
H25 H 0.380467 0.801348 0.060814 0.041 Uiso 1 1 calc R U . . .
C27 C 0.15971(15) 0.92159(16) 0.18197(11) 0.0337(4) Uani 1 1 d . . . . .
H27 H 0.080035 0.940834 0.192659 0.040 Uiso 1 1 calc R U . . .
C56 C 0.69222(14) 0.72570(15) -0.02215(9) 0.0304(3) Uani 1 1 d . . . . .
C26 C 0.22075(18) 0.86769(15) 0.11913(11) 0.0376(4) Uani 1 1 d . . . . .
H26 H 0.181871 0.851474 0.087155 0.045 Uiso 1 1 calc R U . . .
C55 C 0.68597(17) 0.84359(16) -0.02946(10) 0.0356(4) Uani 1 1 d . . . . .
H55A H 0.731048 0.859991 -0.076041 0.053 Uiso 1 1 calc R U . . .
H55B H 0.717228 0.846679 0.014878 0.053 Uiso 1 1 calc R U . . .
H55C H 0.605513 0.901953 -0.032028 0.053 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
P3 O3 1.4921(9) . ?
P3 C31 1.8266(11) . ?
P3 C38 1.8061(12) . ?
P3 C32 1.8055(12) . ?
P1 O1 1.4935(9) . ?
P1 C1 1.8104(12) . ?
P1 C13 1.8218(12) . ?
P1 C7 1.8037(12) . ?
P2 O2 1.4910(9) . ?
P2 C17 1.8041(12) . ?
P2 C16 1.8156(12) . ?
P2 C23 1.8084(12) . ?
N3 C31 1.4658(14) . ?
N3 C30 1.4782(14) . ?
N3 C44 1.4825(14) . ?
N2 C16 1.4616(15) . ?
N2 C15 1.4706(14) . ?
N2 C29 1.4729(15) . ?
N1 C14 1.4643(14) . ?
N1 C13 1.4600(14) . ?
N1 C54 1.4719(15) . ?
N4 C45 1.4730(14) . ?
N4 C46 1.4753(15) . ?
N4 C53 1.4788(14) . ?
C17 C22 1.3977(17) . ?
C17 C18 1.3997(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5156(16) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C1 C6 1.3984(17) . ?
C1 C2 1.3956(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.5347(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C47 C46 1.5119(17) . ?
C47 C48 1.3969(17) . ?
C47 C52 1.3951(19) . ?
C38 C43 1.3942(17) . ?
C38 C39 1.4000(16) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.5280(16) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C7 C12 1.3980(17) . ?
C7 C8 1.4009(17) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.5366(16) . ?
C43 H43 0.9300 . ?
C43 C42 1.3941(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C32 C37 1.3932(17) . ?
C32 C33 1.3987(17) . ?
C12 H12 0.9300 . ?
C12 C11 1.3948(18) . ?
C39 H39 0.9300 . ?
C39 C40 1.3910(18) . ?
C48 H48 0.9300 . ?
C48 C49 1.397(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.3869(18) . ?
C6 H6 0.9300 . ?
C6 C5 1.3906(19) . ?
C23 C28 1.3963(18) . ?
C23 C24 1.3963(18) . ?
C37 H37 0.9300 . ?
C37 C36 1.3941(18) . ?
C42 H42 0.9300 . ?
C42 C41 1.3899(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.3888(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.3917(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.3918(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.3922(19) . ?
C11 H11 0.9300 . ?
C11 C10 1.3908(19) . ?
N5 C56 1.143(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.3901(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.388(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.393(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.385(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.388(2) . ?
C41 H41 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.396(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.387(2) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(2) . ?
C5 H5 0.9300 . ?
C35 H35 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.393(2) . ?
C19 H19 0.9300 . ?
C50 H50 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.387(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(3) . ?
C56 C55 1.454(2) . ?
C26 H26 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

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 P3 C31 114.67(5) . . ?
O3 P3 C38 114.18(5) . . ?
O3 P3 C32 111.46(5) . . ?
C38 P3 C31 107.62(5) . . ?
C32 P3 C31 102.88(5) . . ?
C32 P3 C38 105.00(5) . . ?
O1 P1 C1 110.23(6) . . ?
O1 P1 C13 115.44(5) . . ?
O1 P1 C7 112.84(6) . . ?
C1 P1 C13 105.15(5) . . ?
C7 P1 C1 105.33(5) . . ?
C7 P1 C13 107.09(5) . . ?
O2 P2 C17 112.26(5) . . ?
O2 P2 C16 115.57(5) . . ?
O2 P2 C23 110.61(6) . . ?
C17 P2 C16 107.47(5) . . ?
C17 P2 C23 106.19(5) . . ?
C23 P2 C16 104.03(5) . . ?
C31 N3 C30 109.35(9) . . ?
C31 N3 C44 111.86(9) . . ?
C30 N3 C44 111.24(9) . . ?
C16 N2 C15 110.19(9) . . ?
C16 N2 C29 111.16(9) . . ?
C15 N2 C29 112.86(9) . . ?
C14 N1 C54 114.53(9) . . ?
C13 N1 C14 111.12(9) . . ?
C13 N1 C54 113.28(9) . . ?
C45 N4 C46 108.73(9) . . ?
C45 N4 C53 109.68(9) . . ?
C46 N4 C53 109.39(9) . . ?
C22 C17 P2 116.27(9) . . ?
C22 C17 C18 119.48(11) . . ?
C18 C17 P2 124.17(9) . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N1 C14 C15 111.41(9) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
P3 C31 H31A 108.2 . . ?
P3 C31 H31B 108.2 . . ?
N3 C31 P3 116.25(8) . . ?
N3 C31 H31A 108.2 . . ?
N3 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C6 C1 P1 118.19(9) . . ?
C2 C1 P1 122.29(9) . . ?
C2 C1 C6 119.41(11) . . ?
P1 C13 H13A 109.6 . . ?
P1 C13 H13B 109.6 . . ?
N1 C13 P1 110.06(8) . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N3 C30 H30A 108.8 . . ?
N3 C30 H30B 108.8 . . ?
N3 C30 C29 113.66(9) . . ?
H30A C30 H30B 107.7 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
P2 C16 H16A 109.0 . . ?
P2 C16 H16B 109.0 . . ?
N2 C16 P2 112.91(8) . . ?
N2 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C48 C47 C46 120.24(12) . . ?
C52 C47 C46 121.23(11) . . ?
C52 C47 C48 118.52(12) . . ?
C43 C38 P3 122.50(9) . . ?
C43 C38 C39 119.23(11) . . ?
C39 C38 P3 118.24(9) . . ?
N3 C44 H44A 109.0 . . ?
N3 C44 H44B 109.0 . . ?
N3 C44 C45 112.95(9) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
N2 C15 C14 110.00(9) . . ?
N2 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C12 C7 P1 124.30(9) . . ?
C12 C7 C8 119.29(11) . . ?
C8 C7 P1 116.40(9) . . ?
N1 C54 H54A 107.9 . . ?
N1 C54 H54B 107.9 . . ?
N1 C54 C53 117.55(9) . . ?
H54A C54 H54B 107.2 . . ?
C53 C54 H54A 107.9 . . ?
C53 C54 H54B 107.9 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.07(11) . . ?
C42 C43 H43 120.0 . . ?
N4 C45 C44 115.86(9) . . ?
N4 C45 H45A 108.3 . . ?
N4 C45 H45B 108.3 . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
N2 C29 C30 111.99(9) . . ?
N2 C29 H29A 109.2 . . ?
N2 C29 H29B 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N4 C46 C47 113.13(10) . . ?
N4 C46 H46A 109.0 . . ?
N4 C46 H46B 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
N4 C53 C54 114.92(9) . . ?
N4 C53 H53A 108.5 . . ?
N4 C53 H53B 108.5 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C37 C32 P3 118.20(9) . . ?
C37 C32 C33 119.70(11) . . ?
C33 C32 P3 122.10(9) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.11(12) . . ?
C11 C12 H12 119.9 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.44(12) . . ?
C40 C39 H39 119.8 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.57(14) . . ?
C49 C48 H48 119.7 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.62(12) . . ?
C21 C22 H22 119.7 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.20(13) . . ?
C5 C6 H6 119.9 . . ?
C28 C23 P2 116.48(10) . . ?
C28 C23 C24 119.61(12) . . ?
C24 C23 P2 123.91(10) . . ?
C32 C37 H37 120.1 . . ?
C32 C37 C36 119.87(13) . . ?
C36 C37 H37 120.1 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.30(12) . . ?
C41 C42 H42 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.28(12) . . ?
C9 C8 H8 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.09(13) . . ?
C34 C33 H33 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.99(13) . . ?
C3 C2 H2 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.55(13) . . ?
C19 C18 H18 120.2 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.06(13) . . ?
C10 C11 H11 120.0 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 120.94(13) . . ?
C51 C52 H52 119.5 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.00(12) . . ?
C41 C40 H40 120.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.15(13) . . ?
C4 C3 H3 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.19(15) . . ?
C27 C28 H28 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.95(13) . . ?
C35 C34 H34 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.26(13) . . ?
C50 C49 H49 119.9 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.09(13) . . ?
C9 C10 H10 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 119.93(12) . . ?
C40 C41 H41 120.0 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.56(15) . . ?
C25 C24 H24 120.2 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.70(13) . . ?
C20 C21 H21 120.2 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.23(13) . . ?
C35 C36 H36 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.17(12) . . ?
C10 C9 H9 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.07(13) . . ?
C5 C4 H4 120.0 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.24(13) . . ?
C19 C20 H20 119.9 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.17(13) . . ?
C4 C5 H5 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.15(13) . . ?
C36 C35 H35 119.9 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.07(15) . . ?
C50 C51 H51 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.41(13) . . ?
C20 C19 H19 119.8 . . ?
C49 C50 C51 119.62(13) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.33(16) . . ?
C26 C25 H25 119.8 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.01(16) . . ?
C26 C27 H27 120.0 . . ?
N5 C56 C55 179.4(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.29(14) . . ?
C27 C26 H26 119.9 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
P3 C38 C43 C42 178.90(10) . . . . ?
P3 C38 C39 C40 -179.47(10) . . . . ?
P3 C32 C37 C36 178.90(10) . . . . ?
P3 C32 C33 C34 -179.17(11) . . . . ?
P1 C1 C6 C5 -175.49(10) . . . . ?
P1 C1 C2 C3 174.82(10) . . . . ?
P1 C7 C12 C11 179.96(10) . . . . ?
P1 C7 C8 C9 179.47(11) . . . . ?
P2 C17 C22 C21 -176.06(10) . . . . ?
P2 C17 C18 C19 176.12(11) . . . . ?
P2 C23 C28 C27 -179.50(11) . . . . ?
P2 C23 C24 C25 -179.67(11) . . . . ?
O3 P3 C31 N3 62.88(10) . . . . ?
O3 P3 C38 C43 -103.47(11) . . . . ?
O3 P3 C38 C39 74.62(11) . . . . ?
O3 P3 C32 C37 4.15(11) . . . . ?
O3 P3 C32 C33 -175.97(10) . . . . ?
O2 P2 C17 C22 -18.45(11) . . . . ?
O2 P2 C17 C18 164.96(10) . . . . ?
O2 P2 C16 N2 -56.55(10) . . . . ?
O2 P2 C23 C28 -1.31(11) . . . . ?
O2 P2 C23 C24 179.22(11) . . . . ?
O1 P1 C1 C6 20.26(11) . . . . ?
O1 P1 C1 C2 -155.82(10) . . . . ?
O1 P1 C13 N1 63.20(10) . . . . ?
O1 P1 C7 C12 -137.12(11) . . . . ?
O1 P1 C7 C8 43.64(11) . . . . ?
N3 C30 C29 N2 -97.42(11) . . . . ?
N3 C44 C45 N4 71.49(12) . . . . ?
N1 C14 C15 N2 -176.17(9) . . . . ?
N1 C54 C53 N4 84.70(12) . . . . ?
C17 P2 C16 N2 69.67(9) . . . . ?
C17 P2 C23 C28 -123.36(10) . . . . ?
C17 P2 C23 C24 57.17(12) . . . . ?
C17 C22 C21 C20 -0.3(2) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C14 N1 C13 P1 -79.01(10) . . . . ?
C14 N1 C54 C53 -53.79(13) . . . . ?
C31 P3 C38 C43 25.05(12) . . . . ?
C31 P3 C38 C39 -156.87(9) . . . . ?
C31 P3 C32 C37 -119.21(10) . . . . ?
C31 P3 C32 C33 60.66(12) . . . . ?
C31 N3 C30 C29 -77.62(11) . . . . ?
C31 N3 C44 C45 144.10(9) . . . . ?
C1 P1 C13 N1 -175.09(8) . . . . ?
C1 P1 C7 C12 102.58(11) . . . . ?
C1 P1 C7 C8 -76.67(10) . . . . ?
C1 C6 C5 C4 0.7(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C13 P1 C1 C6 -104.78(10) . . . . ?
C13 P1 C1 C2 79.14(11) . . . . ?
C13 P1 C7 C12 -9.00(12) . . . . ?
C13 P1 C7 C8 171.75(9) . . . . ?
C13 N1 C14 C15 168.60(9) . . . . ?
C13 N1 C54 C53 75.08(12) . . . . ?
C30 N3 C31 P3 165.80(8) . . . . ?
C30 N3 C44 C45 -93.28(11) . . . . ?
C16 P2 C17 C22 -146.60(9) . . . . ?
C16 P2 C17 C18 36.81(12) . . . . ?
C16 P2 C23 C28 123.39(10) . . . . ?
C16 P2 C23 C24 -56.08(12) . . . . ?
C16 N2 C15 C14 87.99(11) . . . . ?
C16 N2 C29 C30 -177.39(9) . . . . ?
C47 C48 C49 C50 -1.3(2) . . . . ?
C47 C52 C51 C50 -1.2(2) . . . . ?
C38 P3 C31 N3 -65.35(9) . . . . ?
C38 P3 C32 C37 128.28(10) . . . . ?
C38 P3 C32 C33 -51.85(12) . . . . ?
C38 C43 C42 C41 0.5(2) . . . . ?
C38 C39 C40 C41 0.4(2) . . . . ?
C44 N3 C31 P3 -70.51(10) . . . . ?
C44 N3 C30 C29 158.32(9) . . . . ?
C15 N2 C16 P2 -152.80(8) . . . . ?
C15 N2 C29 C30 58.22(12) . . . . ?
C7 P1 C1 C6 142.27(10) . . . . ?
C7 P1 C1 C2 -33.81(12) . . . . ?
C7 P1 C13 N1 -63.38(9) . . . . ?
C7 C12 C11 C10 0.7(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C54 N1 C14 C15 -61.46(12) . . . . ?
C54 N1 C13 P1 150.40(8) . . . . ?
C43 C38 C39 C40 -1.32(19) . . . . ?
C43 C42 C41 C40 -1.4(2) . . . . ?
C45 N4 C46 C47 -174.17(10) . . . . ?
C45 N4 C53 C54 73.67(12) . . . . ?
C29 N2 C16 P2 81.31(10) . . . . ?
C29 N2 C15 C14 -147.09(10) . . . . ?
C46 N4 C45 C44 76.25(12) . . . . ?
C46 N4 C53 C54 -167.16(10) . . . . ?
C46 C47 C48 C49 -178.11(12) . . . . ?
C46 C47 C52 C51 179.33(12) . . . . ?
C53 N4 C45 C44 -164.17(9) . . . . ?
C53 N4 C46 C47 66.07(12) . . . . ?
C32 P3 C31 N3 -175.91(8) . . . . ?
C32 P3 C38 C43 134.15(10) . . . . ?
C32 P3 C38 C39 -47.76(11) . . . . ?
C32 C37 C36 C35 0.4(2) . . . . ?
C32 C33 C34 C35 0.2(2) . . . . ?
C12 C7 C8 C9 0.18(19) . . . . ?
C12 C11 C10 C9 0.0(2) . . . . ?
C39 C38 C43 C42 0.83(19) . . . . ?
C39 C40 C41 C42 0.9(2) . . . . ?
C48 C47 C46 N4 -119.60(12) . . . . ?
C48 C47 C52 C51 0.75(19) . . . . ?
C48 C49 C50 C51 0.9(2) . . . . ?
C22 C17 C18 C19 -0.38(19) . . . . ?
C22 C21 C20 C19 -0.4(2) . . . . ?
C6 C1 C2 C3 -1.22(19) . . . . ?
C23 P2 C17 C22 102.55(10) . . . . ?
C23 P2 C17 C18 -74.05(12) . . . . ?
C23 P2 C16 N2 -178.00(8) . . . . ?
C23 C28 C27 C26 -0.8(2) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C37 C32 C33 C34 0.7(2) . . . . ?
C37 C36 C35 C34 0.5(2) . . . . ?
C8 C7 C12 C11 -0.81(19) . . . . ?
C33 C32 C37 C36 -0.98(19) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C2 C1 C6 C5 0.71(19) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C18 C17 C22 C21 0.70(19) . . . . ?
C11 C10 C9 C8 -0.7(2) . . . . ?
C52 C47 C46 N4 61.85(15) . . . . ?
C52 C47 C48 C49 0.48(19) . . . . ?
C52 C51 C50 C49 0.4(2) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C28 C23 C24 C25 0.9(2) . . . . ?
C28 C27 C26 C25 0.7(3) . . . . ?
C24 C23 C28 C27 0.0(2) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C21 C20 C19 C18 0.8(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 2.739
_oxdiff_exptl_absorpt_empirical_full_min 0.605
####################################################################### 
# 
# 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_2025rk_cobnnodpph_auto
_database_code_depnum_ccdc_archive 'CCDC 2516155'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C41 H46 Co N4 O2 P2), 4(C24 H20 B), 2(C H1.5 N0.5)'
_chemical_formula_sum            'C180 H175 B4 Co2 N9 O4 P4'
_chemical_formula_weight         2813.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co N H P O B C'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4741(2)
_cell_length_b                   35.5051(4)
_cell_length_c                   16.4405(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9370(10)
_cell_angle_gamma                90
_cell_volume                     7562.82(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    103728
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      33.0590
_cell_measurement_theta_min      1.8390
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.96a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            247513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.393
_diffrn_reflns_theta_min         1.829
_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 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  61.06   0.38   15.00    --   17.09-122.00  89.00  137
  2  ω    -63.00 -15.88   0.38   15.00    --  -18.50 122.00 171.00  124
  3  ω    -62.00 -22.86   0.38   15.00    --   17.09 -19.00  90.00  103
  4  ω    -62.00 -22.86   0.38   15.00    --   17.09 -19.00   0.00  103
  5  ω     -3.00  28.92   0.38   15.00    --   17.09  71.00-103.19   84
  6  ω      3.00  55.06   0.38   15.00    --   17.09  57.00-180.00  137
  7  ω     -3.00  28.92   0.38   15.00    --   17.09  70.00 -84.23   84
  8  ω     -4.00  21.08   0.38   15.00    --   17.09  74.00 104.67   66
  9  ω     16.00  61.22   0.38   15.00    --  -18.50  19.00-120.00  119
 10  ω    -73.00 -24.74   0.38   15.00    --  -18.50 136.00  65.06  127
 11  ω     16.00  61.22   0.38   15.00    --  -18.50  19.00-150.00  119
 12  ω     16.00  61.22   0.38   15.00    --  -18.50  19.00 120.00  119
 13  ω      3.00  55.06   0.38   15.00    --   17.09  57.00 120.00  137
 14  ω    -62.00 -22.86   0.38   15.00    --   17.09 -19.00 -30.00  103
 15  ω      3.00  55.06   0.38   15.00    --   17.09  57.00  30.00  137
 16  ω     -4.00  21.08   0.38   15.00    --   17.09  74.00 132.82   66
 17  ω      3.00  55.06   0.38   15.00    --   17.09  57.00 -60.00  137
 18  ω     16.00  61.22   0.38   15.00    --  -18.50  19.00 150.00  119
 19  ω    -48.00   6.34   0.38   15.00    --  -18.50  90.00 -84.10  143
 20  ω    -41.00  17.14   0.38   15.00    --  -18.50  77.00-150.00  153
 21  ω    -45.00  10.10   0.38   15.00    --  -18.50  84.00  54.22  145
 22  ω     16.00  61.22   0.38   15.00    --  -18.50  19.00 -60.00  119
 23  ω    -98.00 -22.00   0.38   15.00    --  -18.50 -19.00 120.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0299338000
_diffrn_orient_matrix_UB_12      0.0129093000
_diffrn_orient_matrix_UB_13      0.0162365000
_diffrn_orient_matrix_UB_21      -0.0196508000
_diffrn_orient_matrix_UB_22      -0.0150861000
_diffrn_orient_matrix_UB_23      0.0192391000
_diffrn_orient_matrix_UB_31      0.0414266000
_diffrn_orient_matrix_UB_32      0.0021808000
_diffrn_orient_matrix_UB_33      0.0371277000
_diffrn_oxdiff_ac3_digest_hkl    017a7b0272d72cbab613a256dafc7902e65200
_diffrn_oxdiff_digest_hkl        
;
43590c1b858c98602174d1688598bc45fd5757
;
_diffrn_oxdiff_digest_od_ed      
;

;
_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                23130
_reflns_number_total             27432
_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 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_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         1.366
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         27432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.153
_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)+(0.0596P)²+8.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C89(0.5) H89C(0.25) H89B(0.25) H89A(0.25) H89F(0.25) H89E(0.25)
 H89D(0.25) C90(0.25) N6(0.25) C91(0.25) N5(0.25) C22A(0.5) C23(0.5) H23(0.5)
 C27A(0.5) H27A(0.5) C26A(0.5) H26A(0.5) C24(0.5) H24(0.5) C25A(0.5) H25A(0.5)
 C25(0.5) H25(0.5) C24A(0.5) H24A(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5)
 C23A(0.5) H23A(0.5) C22(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C30(H30A,H30B), C12(H12A,H12B), C37(H37A,H37B), C14(H14A,
 H14B), C28(H28A,H28B), C29(H29A,H29B), C15(H15A,H15B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C76(H76), C67(H67), C72(H72), C82(H82), C80(H80), C66(H66),
 C88(H88), C33(H33), C68(H68), C74(H74), C92(H92), C73(H73), C69(H69), C70(H70),
  C78(H78), C79(H79), C17(H17), C84(H84), C11(H11), C21(H21), C81(H81),
 C75(H75), C63(H63), C8(H8), C54(H54), C53(H53), C18(H18), C34(H34), C64(H64),
 C55(H55), C36(H36), C35(H35), C86(H86), C51(H51), C57(H57), C87(H87), C56(H56),
  C85(H85), C60(H60), C19(H19), C62(H62), C10(H10), C47(H47), C6(H6), C20(H20),
 C2(H2), C42(H42), C9(H9), C61(H61), C46(H46), C49(H49), C48(H48), C50(H50),
 C4(H4), C45(H45), C5(H5), C44(H44), C3(H3), C43(H43), C23(H23), C27A(H27A),
 C26A(H26A), C24(H24), C25A(H25A), C25(H25), C24A(H24A), C27(H27), C26(H26),
 C23A(H23A)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C89(H89C,H89B,H89A), C89(H89F,H89E,H89D)
;
_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 0.68556(2) 0.59267(2) 0.79004(2) 0.01664(6) Uani 1 1 d . . . . .
P1 P 0.77195(4) 0.62117(2) 0.64986(3) 0.01799(9) Uani 1 1 d . . . . .
P2 P 0.72059(4) 0.64663(2) 0.94215(3) 0.01892(9) Uani 1 1 d . . . . .
O2 O 0.71850(11) 0.64565(4) 0.84984(8) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.67129(10) 0.61244(3) 0.67040(8) 0.0197(2) Uani 1 1 d . . . . .
N1 N 0.84803(12) 0.58478(4) 0.79871(9) 0.0177(3) Uani 1 1 d . . . . .
N3 N 0.73425(12) 0.57206(4) 0.91934(9) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.67887(12) 0.53333(4) 0.76137(9) 0.0178(3) Uani 1 1 d . . . . .
N4 N 0.53044(14) 0.60138(4) 0.78978(11) 0.0234(3) Uani 1 1 d . . . . .
C31 C 0.56819(14) 0.48414(5) 0.66640(12) 0.0206(3) Uani 1 1 d . . . . .
C71 C 1.07940(14) 0.47993(5) 0.75897(11) 0.0196(3) Uani 1 1 d . . . . .
C65 C 1.18452(14) 0.52520(5) 0.88840(11) 0.0194(3) Uani 1 1 d . . . . .
C32 C 0.53495(15) 0.45447(5) 0.70817(12) 0.0230(3) Uani 1 1 d . . . . .
H32 H 0.511829 0.459507 0.756711 0.028 Uiso 1 1 calc R U . . .
C76 C 1.01526(14) 0.48838(5) 0.67838(12) 0.0210(3) Uani 1 1 d . . . . .
H76 H 1.034994 0.508194 0.647221 0.025 Uiso 1 1 calc R U . . .
C7 C 0.79294(15) 0.59133(5) 0.56848(11) 0.0201(3) Uani 1 1 d . . . . .
C67 C 1.11273(15) 0.53934(5) 1.00739(12) 0.0237(3) Uani 1 1 d . . . . .
H67 H 1.062757 0.534017 1.036840 0.028 Uiso 1 1 calc R U . . .
C72 C 1.04435(15) 0.45006(5) 0.80035(12) 0.0232(3) Uani 1 1 d . . . . .
H72 H 1.085271 0.442814 0.854877 0.028 Uiso 1 1 calc R U . . .
C82 C 1.37824(15) 0.47681(5) 0.88902(12) 0.0219(3) Uani 1 1 d . . . . .
H82 H 1.388828 0.500815 0.915530 0.026 Uiso 1 1 calc R U . . .
C13 C 0.90249(14) 0.59022(5) 0.88945(11) 0.0199(3) Uani 1 1 d . . . . .
H13A H 0.903169 0.617332 0.903645 0.024 Uiso 1 1 calc R U . . .
H13B H 0.974911 0.581680 0.900387 0.024 Uiso 1 1 calc R U . . .
C80 C 1.44558(16) 0.41511(6) 0.87276(13) 0.0262(4) Uani 1 1 d . . . . .
H80 H 1.499143 0.396876 0.887446 0.031 Uiso 1 1 calc R U . . .
C66 C 1.11199(14) 0.51902(5) 0.93432(11) 0.0205(3) Uani 1 1 d . . . . .
H66 H 1.060499 0.500313 0.914966 0.025 Uiso 1 1 calc R U . . .
C30 C 0.57609(14) 0.52366(5) 0.70199(12) 0.0209(3) Uani 1 1 d . . . . .
H30A H 0.561042 0.541757 0.654350 0.025 Uiso 1 1 calc R U . . .
H30B H 0.522391 0.526915 0.732163 0.025 Uiso 1 1 calc R U . . .
C83 C 1.21564(14) 0.53163(5) 0.73650(11) 0.0194(3) Uani 1 1 d . . . . .
C77 C 1.28266(14) 0.46949(5) 0.83015(11) 0.0194(3) Uani 1 1 d . . . . .
C88 C 1.29391(16) 0.52680(6) 0.69668(13) 0.0265(4) Uani 1 1 d . . . . .
H88 H 1.337331 0.505325 0.710598 0.032 Uiso 1 1 calc R U . . .
C33 C 0.53530(17) 0.41753(5) 0.67942(13) 0.0268(4) Uani 1 1 d . . . . .
H33 H 0.513235 0.397543 0.708710 0.032 Uiso 1 1 calc R U . . .
C68 C 1.18563(17) 0.56713(6) 1.03711(12) 0.0275(4) Uani 1 1 d . . . . .
H68 H 1.186020 0.581042 1.086551 0.033 Uiso 1 1 calc R U . . .
C16 C 0.84161(14) 0.66317(5) 1.00657(12) 0.0210(3) Uani 1 1 d . . . . .
C74 C 0.89182(16) 0.43998(5) 0.68559(15) 0.0283(4) Uani 1 1 d . . . . .
H74 H 0.829366 0.426802 0.661240 0.034 Uiso 1 1 calc R U . . .
C92 C 0.89169(16) 0.58134(6) 0.56461(12) 0.0246(3) Uani 1 1 d . . . . .
H92 H 0.950550 0.590680 0.605804 0.030 Uiso 1 1 calc R U . . .
C1 C 0.78022(16) 0.66905(5) 0.62004(12) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.87640(14) 0.61472(5) 0.74670(11) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.940631 0.607674 0.732312 0.023 Uiso 1 1 calc R U . . .
H12B H 0.888980 0.638593 0.779044 0.023 Uiso 1 1 calc R U . . .
C73 C 0.95284(16) 0.43065(5) 0.76537(14) 0.0271(4) Uani 1 1 d . . . . .
H73 H 0.932248 0.410951 0.796320 0.033 Uiso 1 1 calc R U . . .
C37 C 0.76253(14) 0.52763(5) 0.71984(11) 0.0197(3) Uani 1 1 d . . . . .
H37A H 0.741004 0.538401 0.662103 0.024 Uiso 1 1 calc R U . . .
H37B H 0.773944 0.500299 0.714650 0.024 Uiso 1 1 calc R U . . .
C14 C 0.84936(14) 0.56804(5) 0.94557(11) 0.0202(3) Uani 1 1 d . . . . .
H14A H 0.867185 0.541052 0.943922 0.024 Uiso 1 1 calc R U . . .
H14B H 0.876298 0.576799 1.004711 0.024 Uiso 1 1 calc R U . . .
C39 C 0.45800(16) 0.61375(5) 0.79974(13) 0.0252(4) Uani 1 1 d . . . . .
C28 C 0.68094(15) 0.53491(5) 0.91395(12) 0.0214(3) Uani 1 1 d . . . . .
H28A H 0.605882 0.538954 0.904204 0.026 Uiso 1 1 calc R U . . .
H28B H 0.706976 0.521207 0.968071 0.026 Uiso 1 1 calc R U . . .
C69 C 1.25804(17) 0.57428(5) 0.99340(13) 0.0269(4) Uani 1 1 d . . . . .
H69 H 1.308639 0.593265 1.012977 0.032 Uiso 1 1 calc R U . . .
C70 C 1.25717(16) 0.55381(5) 0.92096(12) 0.0235(3) Uani 1 1 d . . . . .
H70 H 1.307706 0.559367 0.892214 0.028 Uiso 1 1 calc R U . . .
C78 C 1.27394(15) 0.43354(5) 0.79278(12) 0.0233(3) Uani 1 1 d . . . . .
H78 H 1.211484 0.427135 0.751800 0.028 Uiso 1 1 calc R U . . .
C79 C 1.35309(17) 0.40688(5) 0.81331(13) 0.0261(4) Uani 1 1 d . . . . .
H79 H 1.343552 0.382958 0.786406 0.031 Uiso 1 1 calc R U . . .
C29 C 0.69984(15) 0.51149(5) 0.84220(11) 0.0211(3) Uani 1 1 d . . . . .
H29A H 0.772415 0.502768 0.858147 0.025 Uiso 1 1 calc R U . . .
H29B H 0.654794 0.488973 0.833342 0.025 Uiso 1 1 calc R U . . .
C17 C 0.89806(16) 0.68767(5) 0.96925(13) 0.0246(4) Uani 1 1 d . . . . .
H17 H 0.872529 0.694225 0.911221 0.030 Uiso 1 1 calc R U . . .
C84 C 1.15591(16) 0.56466(5) 0.71366(13) 0.0246(4) Uani 1 1 d . . . . .
H84 H 1.102751 0.569663 0.740006 0.029 Uiso 1 1 calc R U . . .
C15 C 0.69780(15) 0.59858(5) 0.97445(11) 0.0206(3) Uani 1 1 d . . . . .
H15A H 0.735977 0.594397 1.034410 0.025 Uiso 1 1 calc R U . . .
H15B H 0.623327 0.594691 0.968212 0.025 Uiso 1 1 calc R U . . .
C11 C 0.90419(17) 0.55777(6) 0.50066(13) 0.0271(4) Uani 1 1 d . . . . .
H11 H 0.971498 0.550945 0.498259 0.032 Uiso 1 1 calc R U . . .
C38 C 0.86381(14) 0.54611(5) 0.76948(12) 0.0201(3) Uani 1 1 d . . . . .
H38A H 0.896625 0.530300 0.819187 0.024 Uiso 1 1 calc R U . . .
H38B H 0.911409 0.547346 0.733159 0.024 Uiso 1 1 calc R U . . .
C21 C 0.87908(18) 0.65388(6) 1.09237(13) 0.0286(4) Uani 1 1 d . . . . .
H21 H 0.840798 0.637499 1.118077 0.034 Uiso 1 1 calc R U . . .
C81 C 1.45856(15) 0.45047(6) 0.91048(12) 0.0245(3) Uani 1 1 d . . . . .
H81 H 1.521742 0.456753 0.950699 0.029 Uiso 1 1 calc R U . . .
C58 C 0.22544(17) 0.69812(5) 0.30386(13) 0.0276(4) Uani 1 1 d . . . . .
C75 C 0.92344(16) 0.46897(5) 0.64167(13) 0.0256(4) Uani 1 1 d . . . . .
H75 H 0.882688 0.475625 0.586663 0.031 Uiso 1 1 calc R U . . .
C63 C 0.18929(18) 0.82447(6) 0.43026(17) 0.0335(5) Uani 1 1 d . . . . .
H63 H 0.215624 0.840355 0.477801 0.040 Uiso 1 1 calc R U . . .
C8 C 0.70675(17) 0.57774(6) 0.50777(13) 0.0292(4) Uani 1 1 d . . . . .
H8 H 0.639250 0.584475 0.509832 0.035 Uiso 1 1 calc R U . . .
C52 C 0.25647(19) 0.70201(5) 0.47108(14) 0.0319(5) Uani 1 1 d . . . . .
C54 C 0.2677(2) 0.64524(6) 0.22312(16) 0.0374(5) Uani 1 1 d . . . . .
H54 H 0.262984 0.619052 0.210813 0.045 Uiso 1 1 calc R U . . .
C53 C 0.22101(19) 0.65969(6) 0.28194(14) 0.0323(4) Uani 1 1 d . . . . .
H53 H 0.184561 0.642963 0.308501 0.039 Uiso 1 1 calc R U . . .
C18 C 0.99140(17) 0.70235(6) 1.01730(16) 0.0331(5) Uani 1 1 d . . . . .
H18 H 1.029659 0.719003 0.992202 0.040 Uiso 1 1 calc R U . . .
C34 C 0.56784(18) 0.40998(6) 0.60815(14) 0.0293(4) Uani 1 1 d . . . . .
H34 H 0.570029 0.384760 0.589408 0.035 Uiso 1 1 calc R U . . .
C59 C 0.16587(17) 0.76045(6) 0.37141(14) 0.0278(4) Uani 1 1 d . . . . .
C64 C 0.20297(17) 0.78548(6) 0.43857(15) 0.0293(4) Uani 1 1 d . . . . .
H64 H 0.239056 0.775555 0.492192 0.035 Uiso 1 1 calc R U . . .
C55 C 0.3212(2) 0.66854(7) 0.18210(16) 0.0391(5) Uani 1 1 d . . . . .
H55 H 0.352486 0.658682 0.141433 0.047 Uiso 1 1 calc R U . . .
C36 C 0.59725(16) 0.47620(6) 0.59288(12) 0.0261(4) Uani 1 1 d . . . . .
H36 H 0.617194 0.496153 0.562214 0.031 Uiso 1 1 calc R U . . .
C41 C 0.0636(2) 0.69481(6) 0.37128(14) 0.0334(4) Uani 1 1 d . . . . .
C35 C 0.59720(18) 0.43937(6) 0.56426(13) 0.0300(4) Uani 1 1 d . . . . .
H35 H 0.617397 0.434299 0.514350 0.036 Uiso 1 1 calc R U . . .
C86 C 1.24958(18) 0.58409(7) 0.61506(15) 0.0338(5) Uani 1 1 d . . . . .
H86 H 1.260540 0.601303 0.574142 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3557(2) 0.68812(6) 0.47973(15) 0.0364(5) Uani 1 1 d . . . . .
H51 H 0.378360 0.684970 0.430284 0.044 Uiso 1 1 calc R U . . .
C57 C 0.28080(18) 0.72073(6) 0.26152(14) 0.0306(4) Uani 1 1 d . . . . .
H57 H 0.286596 0.746891 0.274030 0.037 Uiso 1 1 calc R U . . .
C87 C 1.31094(18) 0.55232(8) 0.63710(15) 0.0356(5) Uani 1 1 d . . . . .
H87 H 1.365049 0.547851 0.611503 0.043 Uiso 1 1 calc R U . . .
C56 C 0.3277(2) 0.70668(7) 0.20199(15) 0.0360(5) Uani 1 1 d . . . . .
H56 H 0.364224 0.723198 0.175014 0.043 Uiso 1 1 calc R U . . .
C85 C 1.17180(17) 0.59018(6) 0.65409(15) 0.0307(4) Uani 1 1 d . . . . .
H85 H 1.129181 0.611863 0.640115 0.037 Uiso 1 1 calc R U . . .
C60 C 0.11467(19) 0.77746(6) 0.29395(15) 0.0340(5) Uani 1 1 d . . . . .
H60 H 0.088814 0.761809 0.245918 0.041 Uiso 1 1 calc R U . . .
C19 C 1.02863(19) 0.69263(7) 1.10203(17) 0.0394(5) Uani 1 1 d . . . . .
H19 H 1.092957 0.702390 1.134530 0.047 Uiso 1 1 calc R U . . .
C62 C 0.13771(19) 0.83997(6) 0.35332(18) 0.0366(5) Uani 1 1 d . . . . .
H62 H 0.128000 0.866435 0.347450 0.044 Uiso 1 1 calc R U . . .
C10 C 0.81869(19) 0.54428(7) 0.44061(14) 0.0337(5) Uani 1 1 d . . . . .
H10 H 0.827142 0.528172 0.396859 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2273(2) 0.70525(7) 0.54636(16) 0.0409(6) Uani 1 1 d . . . . .
H47 H 0.159696 0.713918 0.543571 0.049 Uiso 1 1 calc R U . . .
C6 C 0.8359(2) 0.67934(6) 0.56340(16) 0.0359(5) Uani 1 1 d . . . . .
H6 H 0.866478 0.660665 0.536666 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9725(2) 0.66873(7) 1.13968(15) 0.0379(5) Uani 1 1 d . . . . .
H20 H 0.998147 0.662537 1.197914 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7343(2) 0.69612(6) 0.65873(16) 0.0359(5) Uani 1 1 d . . . . .
H2 H 0.696471 0.688878 0.697181 0.043 Uiso 1 1 calc R U . . .
C40 C 0.36526(18) 0.63046(7) 0.81521(18) 0.0369(5) Uani 1 1 d . . . . .
H40A H 0.341881 0.651604 0.776339 0.055 Uiso 1 1 calc R U . . .
H40B H 0.381347 0.639520 0.873690 0.055 Uiso 1 1 calc R U . . .
H40C H 0.310620 0.611429 0.805923 0.055 Uiso 1 1 calc R U . . .
C42 C -0.0314(2) 0.71277(8) 0.33699(16) 0.0379(5) Uani 1 1 d . . . . .
H42 H -0.031683 0.738393 0.320282 0.046 Uiso 1 1 calc R U . . .
C9 C 0.72051(19) 0.55426(7) 0.44421(15) 0.0379(5) Uani 1 1 d . . . . .
H9 H 0.661955 0.544913 0.402699 0.045 Uiso 1 1 calc R U . . .
B2 B 1.18956(15) 0.50143(5) 0.80324(12) 0.0183(3) Uani 1 1 d . . . . .
C61 C 0.1002(2) 0.81624(7) 0.28459(17) 0.0377(5) Uani 1 1 d . . . . .
H61 H 0.064696 0.826460 0.231128 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0563(2) 0.65734(7) 0.39679(17) 0.0417(6) Uani 1 1 d . . . . .
H46 H 0.118099 0.644202 0.423462 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3927(3) 0.68324(7) 0.63109(17) 0.0486(7) Uani 1 1 d . . . . .
H49 H 0.438654 0.677620 0.684783 0.058 Uiso 1 1 calc R U . . .
C48 C 0.2934(3) 0.69626(7) 0.62488(17) 0.0486(7) Uani 1 1 d . . . . .
H48 H 0.270883 0.699003 0.674462 0.058 Uiso 1 1 calc R U . . .
C50 C 0.4235(2) 0.67861(7) 0.55821(17) 0.0447(6) Uani 1 1 d . . . . .
H50 H 0.490221 0.669027 0.561250 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8008(3) 0.74432(7) 0.5859(2) 0.0517(8) Uani 1 1 d . . . . .
H4 H 0.808892 0.770255 0.575054 0.062 Uiso 1 1 calc R U . . .
C45 C -0.0375(3) 0.63865(9) 0.3847(2) 0.0526(8) Uani 1 1 d . . . . .
H45 H -0.038224 0.612995 0.400923 0.063 Uiso 1 1 calc R U . . .
C5 C 0.8458(3) 0.71737(7) 0.5466(2) 0.0504(7) Uani 1 1 d . . . . .
H5 H 0.883570 0.724826 0.508263 0.061 Uiso 1 1 calc R U . . .
B1 B 0.1775(2) 0.71428(6) 0.37931(15) 0.0289(4) Uani 1 1 d . . . . .
C44 C -0.1293(3) 0.65698(10) 0.3493(2) 0.0531(8) Uani 1 1 d . . . . .
H44 H -0.193400 0.644280 0.340897 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7443(3) 0.73392(6) 0.6406(2) 0.0502(7) Uani 1 1 d . . . . .
H3 H 0.712055 0.752636 0.665923 0.060 Uiso 1 1 calc R U . . .
C43 C -0.1259(2) 0.69428(10) 0.3265(2) 0.0500(7) Uani 1 1 d . . . . .
H43 H -0.188524 0.707576 0.303384 0.060 Uiso 1 1 calc R U . . .
C89 C 0.5908(4) 0.68394(15) 0.3898(4) 0.0415(11) Uani 0.5 1 d . . P . .
H89C H 0.615984 0.658735 0.409490 0.062 Uiso 0.25 1 calc R U P A 1
H89B H 0.519132 0.686638 0.391997 0.062 Uiso 0.25 1 calc R U P A 1
H89A H 0.633775 0.702938 0.426369 0.062 Uiso 0.25 1 calc R U P A 1
H89F H 0.644796 0.664634 0.401018 0.062 Uiso 0.25 1 calc R U P B 2
H89E H 0.522977 0.671882 0.369869 0.062 Uiso 0.25 1 calc R U P B 2
H89D H 0.594460 0.697910 0.442010 0.062 Uiso 0.25 1 calc R U P B 2
C90 C 0.5957(5) 0.6891(2) 0.3044(6) 0.0207(15) Uani 0.25 1 d . . P C 1
N6 N 0.5991(6) 0.6930(3) 0.2391(6) 0.0388(19) Uani 0.25 1 d . . P C 1
C91 C 0.6051(7) 0.7089(5) 0.3277(7) 0.052(4) Uani 0.25 1 d . . P C 2
N5 N 0.6214(9) 0.7344(5) 0.2851(7) 0.070(4) Uani 0.25 1 d . . P C 2
C22A C 0.6196(9) 0.6767(3) 0.9489(4) 0.0179(13) Uani 0.5 1 d . . P D 1
C23 C 0.6164(5) 0.67593(17) 1.0549(4) 0.0318(12) Uani 0.5 1 d . . P D -1
H23 H 0.661422 0.660962 1.097244 0.038 Uiso 0.5 1 calc R U P D -1
C27A C 0.5708(4) 0.69877(15) 0.8795(4) 0.0298(10) Uani 0.5 1 d . . P D 1
H27A H 0.591839 0.697407 0.829005 0.036 Uiso 0.5 1 calc R U P D 1
C26A C 0.4913(4) 0.72279(15) 0.8842(5) 0.0450(13) Uani 0.5 1 d . . P D 1
H26A H 0.458323 0.737890 0.836816 0.054 Uiso 0.5 1 calc R U P D 1
C24 C 0.5419(5) 0.69919(15) 1.0756(5) 0.0399(12) Uani 0.5 1 d . . P D -1
H24 H 0.535537 0.699436 1.131770 0.048 Uiso 0.5 1 calc R U P D -1
C25A C 0.4601(5) 0.72492(18) 0.9564(7) 0.0446(18) Uani 0.5 1 d . . P D 1
H25A H 0.405350 0.741389 0.958672 0.054 Uiso 0.5 1 calc R U P D 1
C25 C 0.4780(5) 0.72169(17) 1.0141(5) 0.0411(12) Uani 0.5 1 d . . P D -1
H25 H 0.428775 0.737700 1.028322 0.049 Uiso 0.5 1 calc R U P D -1
C24A C 0.5076(5) 0.7033(2) 1.0266(5) 0.0447(13) Uani 0.5 1 d . . P D 1
H24A H 0.485789 0.704825 1.076734 0.054 Uiso 0.5 1 calc R U P D 1
C27 C 0.5602(6) 0.6976(2) 0.9118(4) 0.0411(16) Uani 0.5 1 d . . P D -1
H27 H 0.566725 0.697487 0.855778 0.049 Uiso 0.5 1 calc R U P D -1
C26 C 0.4859(7) 0.7208(2) 0.9330(5) 0.0479(18) Uani 0.5 1 d . . P D -1
H26 H 0.441158 0.735834 0.890649 0.058 Uiso 0.5 1 calc R U P D -1
C23A C 0.5887(5) 0.67888(18) 1.0225(4) 0.0312(11) Uani 0.5 1 d . . P D 1
H23A H 0.622160 0.663976 1.070112 0.037 Uiso 0.5 1 calc R U P D 1
C22 C 0.6234(10) 0.6751(3) 0.9734(4) 0.0210(15) Uani 0.5 1 d . . P D -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
Co1 O2 2.1126(13) . ?
Co1 O1 2.0472(13) . ?
Co1 N1 2.1724(16) . ?
Co1 N3 2.1722(15) . ?
Co1 N2 2.1552(14) . ?
Co1 N4 2.1118(18) . ?
P1 O1 1.5169(14) . ?
P1 C7 1.7888(18) . ?
P1 C1 1.7814(18) . ?
P1 C12 1.8268(18) . ?
P2 O2 1.5105(14) . ?
P2 C16 1.7825(19) . ?
P2 C15 1.8372(18) . ?
P2 C22A 1.757(12) . ?
P2 C22 1.836(12) . ?
N1 C13 1.483(2) . ?
N1 C12 1.479(2) . ?
N1 C38 1.489(2) . ?
N3 C14 1.498(2) . ?
N3 C28 1.493(2) . ?
N3 C15 1.481(2) . ?
N2 C30 1.499(2) . ?
N2 C37 1.483(2) . ?
N2 C29 1.497(2) . ?
N4 C39 1.123(3) . ?
C31 C32 1.397(2) . ?
C31 C30 1.513(2) . ?
C31 C36 1.398(3) . ?
C71 C76 1.401(3) . ?
C71 C72 1.410(3) . ?
C71 B2 1.650(3) . ?
C65 C66 1.406(3) . ?
C65 C70 1.410(3) . ?
C65 B2 1.652(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(3) . ?
C76 H76 0.9500 . ?
C76 C75 1.400(3) . ?
C7 C92 1.395(3) . ?
C7 C8 1.393(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.399(3) . ?
C67 C68 1.383(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.392(3) . ?
C82 H82 0.9500 . ?
C82 C77 1.407(3) . ?
C82 C81 1.400(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.532(3) . ?
C80 H80 0.9500 . ?
C80 C79 1.387(3) . ?
C80 C81 1.390(3) . ?
C66 H66 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C83 C88 1.396(3) . ?
C83 C84 1.414(3) . ?
C83 B2 1.640(3) . ?
C77 C78 1.407(2) . ?
C77 B2 1.659(3) . ?
C88 H88 0.9500 . ?
C88 C87 1.399(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(3) . ?
C16 C17 1.403(3) . ?
C16 C21 1.401(3) . ?
C74 H74 0.9500 . ?
C74 C73 1.384(3) . ?
C74 C75 1.390(3) . ?
C92 H92 0.9500 . ?
C92 C11 1.390(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.388(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C73 H73 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C39 C40 1.467(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(3) . ?
C70 H70 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.396(3) . ?
C79 H79 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.393(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.381(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.390(3) . ?
C81 H81 0.9500 . ?
C58 C53 1.408(3) . ?
C58 C57 1.404(3) . ?
C58 B1 1.651(3) . ?
C75 H75 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.398(3) . ?
C63 C62 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C52 C51 1.395(4) . ?
C52 C47 1.403(4) . ?
C52 B1 1.648(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.389(4) . ?
C54 C55 1.387(4) . ?
C53 H53 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C59 C64 1.398(3) . ?
C59 C60 1.407(3) . ?
C59 B1 1.649(3) . ?
C64 H64 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(3) . ?
C41 C42 1.402(4) . ?
C41 C46 1.407(3) . ?
C41 B1 1.656(4) . ?
C35 H35 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.386(3) . ?
C86 C85 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.402(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.395(3) . ?
C87 H87 0.9500 . ?
C56 H56 0.9500 . ?
C85 H85 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.393(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C20 H20 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.401(4) . ?
C9 H9 0.9500 . ?
C61 H61 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.393(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.392(5) . ?
C49 C50 1.381(5) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C4 C3 1.379(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(5) . ?
C5 H5 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.381(5) . ?
C3 H3 0.9500 . ?
C43 H43 0.9500 . ?
C89 H89C 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89F 0.9800 . ?
C89 H89E 0.9800 . ?
C89 H89D 0.9800 . ?
C89 C90 1.436(11) . ?
C89 C91 1.406(15) . ?
C90 N6 1.097(13) . ?
C91 N5 1.20(2) . ?
C22A C23 1.755(9) . ?
C22A C27A 1.392(10) . ?
C22A C27 1.139(14) . ?
C22A C23A 1.385(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(8) . ?
C23 C24A 1.712(10) . ?
C23 C23A 0.571(6) . ?
C23 C22 1.370(9) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.387(8) . ?
C27A C27 0.588(6) . ?
C27A C26 1.801(11) . ?
C27A C22 1.728(10) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.366(11) . ?
C26A C27 1.278(9) . ?
C26A C26 0.828(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(9) . ?
C24 C24A 0.825(8) . ?
C24 C23A 1.409(8) . ?
C25A H25A 0.9500 . ?
C25A C25 0.919(10) . ?
C25A C24A 1.388(12) . ?
C25A C27 1.959(10) . ?
C25A C26 0.604(8) . ?
C25 H25 0.9500 . ?
C25 C24A 0.765(8) . ?
C25 C26 1.367(10) . ?
C24A H24A 0.9500 . ?
C24A C26 1.611(11) . ?
C24A C23A 1.410(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.410(10) . ?
C27 C23A 1.875(9) . ?
C27 C22 1.383(11) . ?
C26 H26 0.9500 . ?
C23A H23A 0.9500 . ?
C23A C22 1.046(12) . ?

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 N1 90.29(6) . . ?
O2 Co1 N3 82.88(5) . . ?
O2 Co1 N2 164.37(5) . . ?
O1 Co1 O2 95.40(5) . . ?
O1 Co1 N1 86.24(5) . . ?
O1 Co1 N3 168.29(6) . . ?
O1 Co1 N2 97.92(5) . . ?
O1 Co1 N4 96.66(6) . . ?
N3 Co1 N1 82.20(6) . . ?
N2 Co1 N1 82.49(6) . . ?
N2 Co1 N3 82.42(5) . . ?
N4 Co1 O2 87.24(6) . . ?
N4 Co1 N1 176.35(6) . . ?
N4 Co1 N3 94.82(6) . . ?
N4 Co1 N2 99.25(6) . . ?
O1 P1 C7 112.34(8) . . ?
O1 P1 C1 112.55(9) . . ?
O1 P1 C12 107.60(8) . . ?
C7 P1 C12 109.61(9) . . ?
C1 P1 C7 108.94(9) . . ?
C1 P1 C12 105.54(9) . . ?
O2 P2 C16 111.47(9) . . ?
O2 P2 C15 108.10(8) . . ?
O2 P2 C22A 106.0(2) . . ?
O2 P2 C22 118.4(2) . . ?
C16 P2 C15 109.43(9) . . ?
C16 P2 C22 105.0(3) . . ?
C22A P2 C16 111.1(3) . . ?
C22A P2 C15 110.6(3) . . ?
C22A P2 C22 12.4(3) . . ?
C22 P2 C15 104.0(3) . . ?
P2 O2 Co1 115.57(7) . . ?
P1 O1 Co1 115.47(7) . . ?
C13 N1 Co1 105.10(11) . . ?
C13 N1 C38 111.68(13) . . ?
C12 N1 Co1 106.57(10) . . ?
C12 N1 C13 110.67(14) . . ?
C12 N1 C38 113.19(14) . . ?
C38 N1 Co1 109.16(11) . . ?
C14 N3 Co1 108.93(11) . . ?
C28 N3 Co1 103.21(10) . . ?
C28 N3 C14 112.09(13) . . ?
C15 N3 Co1 108.83(10) . . ?
C15 N3 C14 112.05(14) . . ?
C15 N3 C28 111.30(14) . . ?
C30 N2 Co1 110.01(10) . . ?
C37 N2 Co1 104.03(10) . . ?
C37 N2 C30 110.60(14) . . ?
C37 N2 C29 110.84(14) . . ?
C29 N2 Co1 109.02(10) . . ?
C29 N2 C30 112.02(14) . . ?
C39 N4 Co1 163.09(16) . . ?
C32 C31 C30 120.50(17) . . ?
C32 C31 C36 118.47(17) . . ?
C36 C31 C30 120.99(16) . . ?
C76 C71 C72 114.59(17) . . ?
C76 C71 B2 124.37(16) . . ?
C72 C71 B2 121.02(16) . . ?
C66 C65 C70 114.89(17) . . ?
C66 C65 B2 124.85(16) . . ?
C70 C65 B2 120.25(16) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.76(18) . . ?
C33 C32 H32 119.6 . . ?
C71 C76 H76 118.5 . . ?
C75 C76 C71 123.00(18) . . ?
C75 C76 H76 118.5 . . ?
C92 C7 P1 122.22(14) . . ?
C8 C7 P1 117.98(15) . . ?
C8 C7 C92 119.80(18) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C68 C67 C66 120.53(19) . . ?
C71 C72 H72 118.3 . . ?
C73 C72 C71 123.33(18) . . ?
C73 C72 H72 118.3 . . ?
C77 C82 H82 118.4 . . ?
C81 C82 H82 118.4 . . ?
C81 C82 C77 123.25(17) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 C14 110.79(15) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C79 C80 H80 120.6 . . ?
C79 C80 C81 118.89(18) . . ?
C81 C80 H80 120.6 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.56(18) . . ?
C67 C66 H66 118.7 . . ?
N2 C30 C31 114.76(14) . . ?
N2 C30 H30A 108.6 . . ?
N2 C30 H30B 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C88 C83 C84 115.19(17) . . ?
C88 C83 B2 124.17(16) . . ?
C84 C83 B2 120.61(16) . . ?
C82 C77 C78 114.77(16) . . ?
C82 C77 B2 122.66(15) . . ?
C78 C77 B2 122.50(16) . . ?
C83 C88 H88 118.7 . . ?
C83 C88 C87 122.61(19) . . ?
C87 C88 H88 118.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.00(19) . . ?
C34 C33 H33 120.0 . . ?
C67 C68 H68 120.6 . . ?
C67 C68 C69 118.73(18) . . ?
C69 C68 H68 120.6 . . ?
C17 C16 P2 117.52(15) . . ?
C21 C16 P2 122.58(16) . . ?
C21 C16 C17 119.85(18) . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.87(18) . . ?
C75 C74 H74 120.6 . . ?
C7 C92 H92 119.9 . . ?
C11 C92 C7 120.18(18) . . ?
C11 C92 H92 119.9 . . ?
C6 C1 P1 121.28(16) . . ?
C2 C1 P1 117.72(15) . . ?
C2 C1 C6 120.89(18) . . ?
P1 C12 H12A 109.8 . . ?
P1 C12 H12B 109.8 . . ?
N1 C12 P1 109.53(12) . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.10(19) . . ?
C74 C73 H73 119.9 . . ?
N2 C37 H37A 109.2 . . ?
N2 C37 H37B 109.2 . . ?
N2 C37 C38 112.01(14) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
N3 C14 C13 113.31(14) . . ?
N3 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N4 C39 C40 178.2(2) . . ?
N3 C28 H28A 109.6 . . ?
N3 C28 H28B 109.6 . . ?
N3 C28 C29 110.42(15) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.44(19) . . ?
C70 C69 H69 119.8 . . ?
C65 C70 H70 118.6 . . ?
C69 C70 C65 122.84(19) . . ?
C69 C70 H70 118.6 . . ?
C77 C78 H78 118.6 . . ?
C79 C78 C77 122.86(18) . . ?
C79 C78 H78 118.6 . . ?
C80 C79 C78 120.42(18) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
N2 C29 C28 111.98(14) . . ?
N2 C29 H29A 109.2 . . ?
N2 C29 H29B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C83 C84 H84 118.7 . . ?
C85 C84 C83 122.69(19) . . ?
C85 C84 H84 118.7 . . ?
P2 C15 H15A 110.2 . . ?
P2 C15 H15B 110.2 . . ?
N3 C15 P2 107.69(12) . . ?
N3 C15 H15A 110.2 . . ?
N3 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C92 C11 H11 120.0 . . ?
C10 C11 C92 119.9(2) . . ?
C10 C11 H11 120.0 . . ?
N1 C38 C37 112.43(14) . . ?
N1 C38 H38A 109.1 . . ?
N1 C38 H38B 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 H21 120.2 . . ?
C82 C81 H81 120.1 . . ?
C80 C81 C82 119.80(18) . . ?
C80 C81 H81 120.1 . . ?
C53 C58 B1 122.1(2) . . ?
C57 C58 C53 114.7(2) . . ?
C57 C58 B1 122.99(17) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.09(19) . . ?
C74 C75 H75 120.0 . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.3(2) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.3 . . ?
C51 C52 C47 115.6(2) . . ?
C51 C52 B1 123.1(2) . . ?
C47 C52 B1 121.3(2) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.9(2) . . ?
C58 C53 H53 118.6 . . ?
C54 C53 C58 122.7(2) . . ?
C54 C53 H53 118.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.75(19) . . ?
C35 C34 H34 120.1 . . ?
C64 C59 C60 114.97(19) . . ?
C64 C59 B1 124.33(19) . . ?
C60 C59 B1 120.70(19) . . ?
C63 C64 H64 118.6 . . ?
C59 C64 C63 122.9(2) . . ?
C59 C64 H64 118.6 . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.3(2) . . ?
C56 C55 H55 120.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.55(18) . . ?
C35 C36 H36 119.7 . . ?
C42 C41 C46 114.8(2) . . ?
C42 C41 B1 124.5(2) . . ?
C46 C41 B1 120.7(2) . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C87 C86 H86 120.7 . . ?
C87 C86 C85 118.5(2) . . ?
C85 C86 H86 120.7 . . ?
C52 C51 H51 118.6 . . ?
C52 C51 C50 122.9(3) . . ?
C50 C51 H51 118.6 . . ?
C58 C57 H57 118.4 . . ?
C56 C57 C58 123.2(2) . . ?
C56 C57 H57 118.4 . . ?
C88 C87 H87 119.7 . . ?
C86 C87 C88 120.6(2) . . ?
C86 C87 H87 119.7 . . ?
C55 C56 C57 120.1(2) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.3(2) . . ?
C86 C85 H85 119.8 . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.9(2) . . ?
C61 C60 H60 118.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C63 C62 H62 120.6 . . ?
C63 C62 C61 118.9(2) . . ?
C61 C62 H62 120.6 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C52 C47 H47 118.8 . . ?
C48 C47 C52 122.5(3) . . ?
C48 C47 H47 118.8 . . ?
C1 C6 H6 120.5 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C71 B2 C65 111.64(15) . . ?
C71 B2 C77 108.92(14) . . ?
C65 B2 C77 109.11(14) . . ?
C83 B2 C71 109.85(14) . . ?
C83 B2 C65 107.41(13) . . ?
C83 B2 C77 109.90(14) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.1(2) . . ?
C62 C61 H61 120.0 . . ?
C41 C46 H46 118.6 . . ?
C45 C46 C41 122.9(3) . . ?
C45 C46 H46 118.6 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C50 C49 C48 119.2(2) . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(2) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.7 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C58 B1 C41 109.90(17) . . ?
C52 B1 C58 107.99(18) . . ?
C52 B1 C59 111.02(17) . . ?
C52 B1 C41 108.29(18) . . ?
C59 B1 C58 109.57(18) . . ?
C59 B1 C41 110.03(18) . . ?
C45 C44 H44 120.8 . . ?
C45 C44 C43 118.4(3) . . ?
C43 C44 H44 120.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
H89C C89 H89B 109.5 . . ?
H89C C89 H89A 109.5 . . ?
H89B C89 H89A 109.5 . . ?
H89F C89 H89E 109.5 . . ?
H89F C89 H89D 109.5 . . ?
H89E C89 H89D 109.5 . . ?
C90 C89 H89C 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C91 C89 H89F 109.5 . . ?
C91 C89 H89E 109.5 . . ?
C91 C89 H89D 109.5 . . ?
N6 C90 C89 179.8(10) . . ?
N5 C91 C89 169.3(16) . . ?
C23 C22A P2 106.5(5) . . ?
C27A C22A P2 119.4(6) . . ?
C27A C22A C23 133.5(9) . . ?
C27 C22A P2 143.7(7) . . ?
C27 C22A C23 109.7(9) . . ?
C27 C22A C27A 24.4(4) . . ?
C27 C22A C23A 95.5(9) . . ?
C23A C22A P2 120.9(6) . . ?
C23A C22A C23 16.0(3) . . ?
C23A C22A C27A 119.8(9) . . ?
C22A C23 H23 123.4 . . ?
C24 C23 C22A 116.3(6) . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C24A 28.6(3) . . ?
C24A C23 C22A 88.5(6) . . ?
C24A C23 H23 147.4 . . ?
C23A C23 C22A 42.0(10) . . ?
C23A C23 H23 155.4 . . ?
C23A C23 C24 78.0(11) . . ?
C23A C23 C24A 49.5(10) . . ?
C23A C23 C22 44.9(11) . . ?
C22 C23 C22A 3.2(9) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(7) . . ?
C22 C23 C24A 91.7(6) . . ?
C22A C27A H27A 120.0 . . ?
C22A C27A C26 93.7(6) . . ?
C22A C27A C22 7.6(8) . . ?
C26A C27A C22A 119.9(7) . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C26 26.2(4) . . ?
C26A C27A C22 112.5(7) . . ?
C27 C27A C22A 53.0(11) . . ?
C27 C27A H27A 172.4 . . ?
C27 C27A C26A 67.0(11) . . ?
C27 C27A C26 41.0(10) . . ?
C27 C27A C22 45.7(10) . . ?
C26 C27A H27A 146.2 . . ?
C22 C27A H27A 127.4 . . ?
C22 C27A C26 86.3(6) . . ?
C27A C26A H26A 119.7 . . ?
C25A C26A C27A 120.6(6) . . ?
C25A C26A H26A 119.7 . . ?
C27 C26A C27A 25.1(3) . . ?
C27 C26A H26A 144.7 . . ?
C27 C26A C25A 95.5(6) . . ?
C26 C26A C27A 106.0(8) . . ?
C26 C26A H26A 134.2 . . ?
C26 C26A C25A 14.8(7) . . ?
C26 C26A C27 81.1(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23A 97.8(6) . . ?
C24A C24 C23 96.4(7) . . ?
C24A C24 H24 140.6 . . ?
C24A C24 C25 28.0(6) . . ?
C24A C24 C23A 73.1(7) . . ?
C23A C24 C23 23.3(2) . . ?
C23A C24 H24 141.5 . . ?
C26A C25A H25A 119.7 . . ?
C26A C25A C24A 120.6(6) . . ?
C26A C25A C27 40.5(4) . . ?
C25 C25A C26A 146.5(8) . . ?
C25 C25A H25A 91.3 . . ?
C25 C25A C24A 31.0(5) . . ?
C25 C25A C27 108.2(7) . . ?
C24A C25A H25A 119.7 . . ?
C24A C25A C27 80.2(4) . . ?
C27 C25A H25A 160.1 . . ?
C26 C25A C26A 20.4(10) . . ?
C26 C25A H25A 139.7 . . ?
C26 C25A C25 126.5(15) . . ?
C26 C25A C24A 100.4(12) . . ?
C26 C25A C27 20.8(10) . . ?
C24 C25 H25 120.0 . . ?
C25A C25 C24 139.3(8) . . ?
C25A C25 H25 100.1 . . ?
C25A C25 C26 20.8(5) . . ?
C24A C25 C24 30.4(7) . . ?
C24A C25 C25A 110.7(10) . . ?
C24A C25 H25 142.6 . . ?
C24A C25 C26 93.8(8) . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C23 C24A H24A 104.1 . . ?
C24 C24A C23 55.0(6) . . ?
C24 C24A C25A 156.4(9) . . ?
C24 C24A H24A 52.1 . . ?
C24 C24A C26 155.2(8) . . ?
C24 C24A C23A 72.9(7) . . ?
C25A C24A C23 134.8(5) . . ?
C25A C24A H24A 120.4 . . ?
C25A C24A C26 21.6(3) . . ?
C25A C24A C23A 119.2(6) . . ?
C25 C24A C23 154.5(8) . . ?
C25 C24A C24 121.5(11) . . ?
C25 C24A C25A 38.3(7) . . ?
C25 C24A H24A 85.4 . . ?
C25 C24A C26 57.9(8) . . ?
C25 C24A C23A 150.1(9) . . ?
C26 C24A C23 113.4(5) . . ?
C26 C24A H24A 142.0 . . ?
C23A C24A C23 17.9(3) . . ?
C23A C24A H24A 120.4 . . ?
C23A C24A C26 97.6(5) . . ?
C22A C27 C26A 168.9(9) . . ?
C22A C27 C25A 125.3(7) . . ?
C22A C27 H27 106.1 . . ?
C22A C27 C26 133.7(8) . . ?
C22A C27 C23A 47.3(5) . . ?
C22A C27 C22 14.2(8) . . ?
C27A C27 C22A 102.6(13) . . ?
C27A C27 C26A 87.9(12) . . ?
C27A C27 C25A 131.8(12) . . ?
C27A C27 H27 9.4 . . ?
C27A C27 C26 123.2(13) . . ?
C27A C27 C23A 149.8(13) . . ?
C27A C27 C22 116.5(13) . . ?
C26A C27 C25A 44.0(5) . . ?
C26A C27 H27 84.9 . . ?
C26A C27 C26 35.4(4) . . ?
C26A C27 C23A 121.9(6) . . ?
C26A C27 C22 154.8(8) . . ?
C25A C27 H27 128.5 . . ?
C26 C27 C25A 8.7(4) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C23A 86.5(5) . . ?
C23A C27 C25A 78.0(4) . . ?
C23A C27 H27 152.9 . . ?
C22 C27 C25A 111.2(7) . . ?
C22 C27 H27 120.2 . . ?
C22 C27 C26 119.5(7) . . ?
C22 C27 C23A 33.3(5) . . ?
C27A C26 H26 104.3 . . ?
C26A C26 C27A 47.8(6) . . ?
C26A C26 C25 173.7(10) . . ?
C26A C26 C24A 156.5(9) . . ?
C26A C26 C27 63.5(7) . . ?
C26A C26 H26 56.6 . . ?
C25A C26 C27A 166.2(13) . . ?
C25A C26 C26A 144.8(16) . . ?
C25A C26 C25 32.7(11) . . ?
C25A C26 C24A 57.9(11) . . ?
C25A C26 C27 150.5(14) . . ?
C25A C26 H26 88.3 . . ?
C25 C26 C27A 135.7(5) . . ?
C25 C26 C24A 28.3(3) . . ?
C25 C26 C27 120.3(6) . . ?
C25 C26 H26 119.9 . . ?
C24A C26 C27A 109.0(5) . . ?
C24A C26 H26 146.1 . . ?
C27 C26 C27A 15.9(3) . . ?
C27 C26 C24A 93.1(5) . . ?
C27 C26 H26 119.9 . . ?
C22A C23A C24 149.7(7) . . ?
C22A C23A C24A 119.9(8) . . ?
C22A C23A C27 37.2(6) . . ?
C22A C23A H23A 120.0 . . ?
C23 C23A C22A 122.0(13) . . ?
C23 C23A C24 78.6(11) . . ?
C23 C23A C24A 112.6(12) . . ?
C23 C23A C27 151.6(13) . . ?
C23 C23A H23A 24.0 . . ?
C23 C23A C22 112.5(14) . . ?
C24 C23A C24A 34.0(4) . . ?
C24 C23A C27 114.4(5) . . ?
C24 C23A H23A 88.0 . . ?
C24A C23A C27 82.7(5) . . ?
C24A C23A H23A 120.0 . . ?
C27 C23A H23A 157.2 . . ?
C22 C23A C22A 9.7(10) . . ?
C22 C23A C24 156.2(9) . . ?
C22 C23A C24A 129.1(8) . . ?
C22 C23A C27 46.6(6) . . ?
C22 C23A H23A 110.7 . . ?
C23 C22 P2 122.1(7) . . ?
C23 C22 C27A 137.9(9) . . ?
C23 C22 C27 120.6(9) . . ?
C27A C22 P2 99.6(4) . . ?
C27 C22 P2 117.2(5) . . ?
C27 C22 C27A 17.7(3) . . ?
C23A C22 P2 142.1(8) . . ?
C23A C22 C23 22.6(4) . . ?
C23A C22 C27A 117.8(10) . . ?
C23A C22 C27 100.1(10) . . ?

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 C13 C14 46.98(15) . . . . ?
Co1 N1 C12 P1 -40.20(12) . . . . ?
Co1 N1 C38 C37 16.04(17) . . . . ?
Co1 N3 C14 C13 18.17(16) . . . . ?
Co1 N3 C28 C29 50.15(15) . . . . ?
Co1 N3 C15 P2 -42.58(14) . . . . ?
Co1 N2 C30 C31 170.78(12) . . . . ?
Co1 N2 C37 C38 47.85(15) . . . . ?
Co1 N2 C29 C28 20.68(18) . . . . ?
P1 C7 C92 C11 179.35(15) . . . . ?
P1 C7 C8 C9 -179.45(19) . . . . ?
P1 C1 C6 C5 -175.6(2) . . . . ?
P1 C1 C2 C3 176.4(2) . . . . ?
P2 C16 C17 C18 178.01(15) . . . . ?
P2 C16 C21 C20 -177.90(17) . . . . ?
P2 C22A C23 C24 178.3(5) . . . . ?
P2 C22A C23 C24A -174.9(5) . . . . ?
P2 C22A C23 C23A -155.2(16) . . . . ?
P2 C22A C23 C22 -1(14) . . . . ?
P2 C22A C27A C26A -179.6(6) . . . . ?
P2 C22A C27A C27 176.8(16) . . . . ?
P2 C22A C27A C26 -178.6(7) . . . . ?
P2 C22A C27A C22 -166(7) . . . . ?
P2 C22A C27 C27A -5(2) . . . . ?
P2 C22A C27 C26A -167(4) . . . . ?
P2 C22A C27 C25A -179.5(9) . . . . ?
P2 C22A C27 C26 -176.5(10) . . . . ?
P2 C22A C27 C23A 178.6(19) . . . . ?
P2 C22A C27 C22 -173(5) . . . . ?
P2 C22A C23A C23 27.9(18) . . . . ?
P2 C22A C23A C24 155.5(11) . . . . ?
P2 C22A C23A C24A 179.9(6) . . . . ?
P2 C22A C23A C27 -179.0(13) . . . . ?
P2 C22A C23A C22 17(6) . . . . ?
O2 P2 C16 C17 27.58(17) . . . . ?
O2 P2 C16 C21 -155.10(15) . . . . ?
O2 P2 C15 N3 27.16(15) . . . . ?
O2 P2 C22A C23 176.7(4) . . . . ?
O2 P2 C22A C27A -11.6(8) . . . . ?
O2 P2 C22A C27 -9.4(16) . . . . ?
O2 P2 C22A C23A 169.0(7) . . . . ?
O2 P2 C22 C23 176.4(7) . . . . ?
O2 P2 C22 C27A -9.6(7) . . . . ?
O2 P2 C22 C27 -7.0(10) . . . . ?
O2 P2 C22 C23A 162.1(14) . . . . ?
O1 P1 C7 C92 -150.00(15) . . . . ?
O1 P1 C7 C8 29.64(18) . . . . ?
O1 P1 C1 C6 -149.52(18) . . . . ?
O1 P1 C1 C2 34.1(2) . . . . ?
O1 P1 C12 N1 31.55(14) . . . . ?
N1 C13 C14 N3 -45.23(19) . . . . ?
N3 C28 C29 N2 -49.4(2) . . . . ?
N2 C37 C38 N1 -44.51(19) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C31 C36 C35 C34 0.3(3) . . . . ?
C71 C76 C75 C74 0.4(3) . . . . ?
C71 C72 C73 C74 0.9(3) . . . . ?
C32 C31 C30 N2 90.3(2) . . . . ?
C32 C31 C36 C35 -2.7(3) . . . . ?
C32 C33 C34 C35 -1.8(3) . . . . ?
C76 C71 C72 C73 -0.9(3) . . . . ?
C76 C71 B2 C65 115.11(18) . . . . ?
C76 C71 B2 C83 -3.9(2) . . . . ?
C76 C71 B2 C77 -124.35(18) . . . . ?
C7 P1 O1 Co1 115.52(9) . . . . ?
C7 P1 C1 C6 -24.2(2) . . . . ?
C7 P1 C1 C2 159.35(18) . . . . ?
C7 P1 C12 N1 -90.88(13) . . . . ?
C7 C92 C11 C10 0.2(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C67 C68 C69 C70 0.0(3) . . . . ?
C72 C71 C76 C75 0.3(3) . . . . ?
C72 C71 B2 C65 -67.0(2) . . . . ?
C72 C71 B2 C83 174.00(16) . . . . ?
C72 C71 B2 C77 53.6(2) . . . . ?
C82 C77 C78 C79 1.0(3) . . . . ?
C82 C77 B2 C71 -161.88(16) . . . . ?
C82 C77 B2 C65 -39.8(2) . . . . ?
C82 C77 B2 C83 77.7(2) . . . . ?
C13 N1 C12 P1 -153.95(12) . . . . ?
C13 N1 C38 C37 131.83(16) . . . . ?
C66 C65 C70 C69 0.5(3) . . . . ?
C66 C65 B2 C71 19.3(2) . . . . ?
C66 C65 B2 C83 139.83(17) . . . . ?
C66 C65 B2 C77 -101.09(19) . . . . ?
C66 C67 C68 C69 -0.3(3) . . . . ?
C30 N2 C37 C38 165.93(13) . . . . ?
C30 N2 C29 C28 -101.32(17) . . . . ?
C30 C31 C32 C33 -174.86(18) . . . . ?
C30 C31 C36 C35 175.06(19) . . . . ?
C83 C88 C87 C86 0.2(4) . . . . ?
C83 C84 C85 C86 -0.8(3) . . . . ?
C77 C82 C81 C80 0.1(3) . . . . ?
C77 C78 C79 C80 -0.1(3) . . . . ?
C88 C83 C84 C85 1.6(3) . . . . ?
C88 C83 B2 C71 -108.7(2) . . . . ?
C88 C83 B2 C65 129.69(19) . . . . ?
C88 C83 B2 C77 11.1(2) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C68 C67 C66 C65 0.8(3) . . . . ?
C68 C69 C70 C65 -0.1(3) . . . . ?
C16 P2 O2 Co1 122.66(9) . . . . ?
C16 P2 C15 N3 -94.41(13) . . . . ?
C16 P2 C22A C23 -62.0(6) . . . . ?
C16 P2 C22A C27A 109.7(7) . . . . ?
C16 P2 C22A C27 111.9(14) . . . . ?
C16 P2 C22A C23A -69.7(8) . . . . ?
C16 P2 C22 C23 -58.4(9) . . . . ?
C16 P2 C22 C27A 115.6(5) . . . . ?
C16 P2 C22 C27 118.1(8) . . . . ?
C16 P2 C22 C23A -72.8(16) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C16 C21 C20 C19 -0.1(3) . . . . ?
C92 C7 C8 C9 0.2(3) . . . . ?
C92 C11 C10 C9 0.0(3) . . . . ?
C1 P1 O1 Co1 -121.07(9) . . . . ?
C1 P1 C7 C92 84.59(17) . . . . ?
C1 P1 C7 C8 -95.77(17) . . . . ?
C1 P1 C12 N1 151.94(12) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C12 P1 O1 Co1 -5.21(10) . . . . ?
C12 P1 C7 C92 -30.43(18) . . . . ?
C12 P1 C7 C8 149.21(15) . . . . ?
C12 P1 C1 C6 93.4(2) . . . . ?
C12 P1 C1 C2 -83.0(2) . . . . ?
C12 N1 C13 C14 161.66(14) . . . . ?
C12 N1 C38 C37 -102.47(17) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C37 N2 C30 C31 56.41(19) . . . . ?
C37 N2 C29 C28 134.61(16) . . . . ?
C14 N3 C28 C29 -66.91(18) . . . . ?
C14 N3 C15 P2 77.95(15) . . . . ?
C28 N3 C14 C13 131.74(15) . . . . ?
C28 N3 C15 P2 -155.65(12) . . . . ?
C70 C65 C66 C67 -0.8(3) . . . . ?
C70 C65 B2 C71 -161.51(16) . . . . ?
C70 C65 B2 C83 -41.0(2) . . . . ?
C70 C65 B2 C77 78.06(19) . . . . ?
C78 C77 B2 C71 21.3(2) . . . . ?
C78 C77 B2 C65 143.36(17) . . . . ?
C78 C77 B2 C83 -99.1(2) . . . . ?
C79 C80 C81 C82 0.9(3) . . . . ?
C29 N2 C30 C31 -67.79(19) . . . . ?
C29 N2 C37 C38 -69.20(17) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C84 C83 C88 C87 -1.3(3) . . . . ?
C84 C83 B2 C71 69.5(2) . . . . ?
C84 C83 B2 C65 -52.1(2) . . . . ?
C84 C83 B2 C77 -170.72(16) . . . . ?
C15 P2 O2 Co1 2.36(11) . . . . ?
C15 P2 C16 C17 147.09(14) . . . . ?
C15 P2 C16 C21 -35.59(18) . . . . ?
C15 P2 C22A C23 59.7(6) . . . . ?
C15 P2 C22A C27A -128.6(7) . . . . ?
C15 P2 C22A C27 -126.4(14) . . . . ?
C15 P2 C22A C23A 52.0(8) . . . . ?
C15 P2 C22 C23 56.5(9) . . . . ?
C15 P2 C22 C27A -129.5(4) . . . . ?
C15 P2 C22 C27 -127.0(8) . . . . ?
C15 P2 C22 C23A 42.2(16) . . . . ?
C15 N3 C14 C13 -102.30(16) . . . . ?
C15 N3 C28 C29 166.72(15) . . . . ?
C11 C10 C9 C8 -0.1(4) . . . . ?
C38 N1 C13 C14 -71.27(18) . . . . ?
C38 N1 C12 P1 79.81(15) . . . . ?
C21 C16 C17 C18 0.6(3) . . . . ?
C81 C82 C77 C78 -1.0(3) . . . . ?
C81 C82 C77 B2 -178.09(17) . . . . ?
C81 C80 C79 C78 -0.9(3) . . . . ?
C58 C57 C56 C55 -0.1(4) . . . . ?
C75 C74 C73 C72 -0.2(3) . . . . ?
C63 C62 C61 C60 0.2(4) . . . . ?
C8 C7 C92 C11 -0.3(3) . . . . ?
C52 C51 C50 C49 -0.6(4) . . . . ?
C52 C47 C48 C49 -0.4(4) . . . . ?
C54 C55 C56 C57 -0.3(4) . . . . ?
C53 C58 C57 C56 0.3(3) . . . . ?
C53 C58 B1 C52 74.5(2) . . . . ?
C53 C58 B1 C59 -164.41(19) . . . . ?
C53 C58 B1 C41 -43.4(3) . . . . ?
C53 C54 C55 C56 0.7(4) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C59 C60 C61 C62 0.5(4) . . . . ?
C64 C63 C62 C61 -0.3(4) . . . . ?
C64 C59 C60 C61 -1.0(4) . . . . ?
C64 C59 B1 C58 -129.7(2) . . . . ?
C64 C59 B1 C52 -10.5(3) . . . . ?
C64 C59 B1 C41 109.4(2) . . . . ?
C55 C54 C53 C58 -0.5(4) . . . . ?
C36 C31 C32 C33 2.9(3) . . . . ?
C36 C31 C30 N2 -87.5(2) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C41 C46 C45 C44 -2.6(4) . . . . ?
C51 C52 C47 C48 1.7(4) . . . . ?
C51 C52 B1 C58 12.9(3) . . . . ?
C51 C52 B1 C59 -107.2(2) . . . . ?
C51 C52 B1 C41 131.9(2) . . . . ?
C57 C58 C53 C54 0.0(3) . . . . ?
C57 C58 B1 C52 -100.1(2) . . . . ?
C57 C58 B1 C59 21.0(3) . . . . ?
C57 C58 B1 C41 142.0(2) . . . . ?
C87 C86 C85 C84 -0.4(4) . . . . ?
C85 C86 C87 C88 0.7(4) . . . . ?
C60 C59 C64 C63 0.9(3) . . . . ?
C60 C59 B1 C58 51.3(3) . . . . ?
C60 C59 B1 C52 170.5(2) . . . . ?
C60 C59 B1 C41 -69.6(3) . . . . ?
C62 C63 C64 C59 -0.3(4) . . . . ?
C47 C52 C51 C50 -1.2(3) . . . . ?
C47 C52 B1 C58 -167.5(2) . . . . ?
C47 C52 B1 C59 72.3(3) . . . . ?
C47 C52 B1 C41 -48.6(3) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C42 C41 C46 C45 3.5(4) . . . . ?
C42 C41 B1 C58 -102.3(2) . . . . ?
C42 C41 B1 C52 139.9(2) . . . . ?
C42 C41 B1 C59 18.4(3) . . . . ?
B2 C71 C76 C75 178.34(17) . . . . ?
B2 C71 C72 C73 -179.07(17) . . . . ?
B2 C65 C66 C67 178.34(16) . . . . ?
B2 C65 C70 C69 -178.70(17) . . . . ?
B2 C83 C88 C87 177.0(2) . . . . ?
B2 C83 C84 C85 -176.70(18) . . . . ?
B2 C77 C78 C79 178.10(18) . . . . ?
C46 C41 C42 C43 -2.0(4) . . . . ?
C46 C41 B1 C58 75.3(3) . . . . ?
C46 C41 B1 C52 -42.4(3) . . . . ?
C46 C41 B1 C59 -163.9(2) . . . . ?
C46 C45 C44 C43 -0.1(4) . . . . ?
C48 C49 C50 C51 1.9(4) . . . . ?
C50 C49 C48 C47 -1.4(4) . . . . ?
C45 C44 C43 C42 1.6(4) . . . . ?
C5 C4 C3 C2 1.8(6) . . . . ?
B1 C58 C53 C54 -175.0(2) . . . . ?
B1 C58 C57 C56 175.3(2) . . . . ?
B1 C52 C51 C50 178.4(2) . . . . ?
B1 C52 C47 C48 -177.9(2) . . . . ?
B1 C59 C64 C63 -178.2(2) . . . . ?
B1 C59 C60 C61 178.1(2) . . . . ?
B1 C41 C42 C43 175.7(2) . . . . ?
B1 C41 C46 C45 -174.3(2) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C22A P2 O2 Co1 -116.3(4) . . . . ?
C22A P2 C16 C17 -90.5(3) . . . . ?
C22A P2 C16 C21 86.8(3) . . . . ?
C22A P2 C15 N3 142.8(3) . . . . ?
C22A P2 C22 C23 -180(100) . . . . ?
C22A P2 C22 C27A -6(3) . . . . ?
C22A P2 C22 C27 -3(2) . . . . ?
C22A P2 C22 C23A 166(5) . . . . ?
C22A C23 C24 C25 -1.6(9) . . . . ?
C22A C23 C24 C24A 14.3(10) . . . . ?
C22A C23 C24 C23A 17.7(9) . . . . ?
C22A C23 C24A C24 -167.2(9) . . . . ?
C22A C23 C24A C25A -15.4(9) . . . . ?
C22A C23 C24A C25 -76(2) . . . . ?
C22A C23 C24A C26 -12.4(6) . . . . ?
C22A C23 C24A C23A 17.2(12) . . . . ?
C22A C23 C23A C24 -155.9(11) . . . . ?
C22A C23 C23A C24A -153.8(18) . . . . ?
C22A C23 C23A C27 -35.1(18) . . . . ?
C22A C23 C23A C22 2.0(11) . . . . ?
C22A C23 C22 P2 179(100) . . . . ?
C22A C23 C22 C27A 8(14) . . . . ?
C22A C23 C22 C27 3(14) . . . . ?
C22A C23 C22 C23A -24(15) . . . . ?
C22A C27A C26A C25A -0.2(10) . . . . ?
C22A C27A C26A C27 -3.1(11) . . . . ?
C22A C27A C26A C26 2.4(12) . . . . ?
C22A C27A C27 C26A 176.6(12) . . . . ?
C22A C27A C27 C25A 174(2) . . . . ?
C22A C27A C27 C26 172.9(19) . . . . ?
C22A C27A C27 C23A 4.8(19) . . . . ?
C22A C27A C27 C22 3.2(11) . . . . ?
C22A C27A C26 C26A -177.9(10) . . . . ?
C22A C27A C26 C25A -20(6) . . . . ?
C22A C27A C26 C25 9.3(11) . . . . ?
C22A C27A C26 C24A -1.7(7) . . . . ?
C22A C27A C26 C27 -5.7(16) . . . . ?
C22A C27A C22 P2 12(6) . . . . ?
C22A C27A C22 C23 -176(7) . . . . ?
C22A C27A C22 C27 -161(7) . . . . ?
C22A C27A C22 C23A -162(7) . . . . ?
C22A C27 C26 C27A 170(3) . . . . ?
C22A C27 C26 C26A 176.8(14) . . . . ?
C22A C27 C26 C25A -16(4) . . . . ?
C22A C27 C26 C25 2.5(17) . . . . ?
C22A C27 C26 C24A -5.9(13) . . . . ?
C22A C27 C23A C23 54(3) . . . . ?
C22A C27 C23A C24 166.2(10) . . . . ?
C22A C27 C23A C24A 179.0(9) . . . . ?
C22A C27 C23A C22 3.7(15) . . . . ?
C22A C27 C22 P2 4(3) . . . . ?
C22A C27 C22 C23 -179(100) . . . . ?
C22A C27 C22 C27A 13(4) . . . . ?
C22A C27 C22 C23A -169(5) . . . . ?
C22A C23A C22 P2 -157(7) . . . . ?
C22A C23A C22 C23 170(6) . . . . ?
C22A C23A C22 C27A 14(5) . . . . ?
C22A C23A C22 C27 13(6) . . . . ?
C23 C22A C27A C26A -10.6(13) . . . . ?
C23 C22A C27A C27 -14.2(16) . . . . ?
C23 C22A C27A C26 -9.6(11) . . . . ?
C23 C22A C27A C22 3(5) . . . . ?
C23 C22A C27 C27A 169.1(13) . . . . ?
C23 C22A C27 C26A 7(6) . . . . ?
C23 C22A C27 C25A -5.7(12) . . . . ?
C23 C22A C27 C26 -2.7(16) . . . . ?
C23 C22A C27 C23A -7.6(5) . . . . ?
C23 C22A C27 C22 1(3) . . . . ?
C23 C22A C23A C24 128(2) . . . . ?
C23 C22A C23A C24A 152.0(19) . . . . ?
C23 C22A C23A C27 153.1(15) . . . . ?
C23 C22A C23A C22 -11(6) . . . . ?
C23 C24 C25 C25A 11.1(15) . . . . ?
C23 C24 C25 C24A 35.4(11) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C23 C24 C24A C25A -123.3(19) . . . . ?
C23 C24 C24A C25 -149.7(9) . . . . ?
C23 C24 C24A C26 -69(2) . . . . ?
C23 C24 C24A C23A 1.4(5) . . . . ?
C23 C24 C23A C22A -137(2) . . . . ?
C23 C24 C23A C24A -176.5(14) . . . . ?
C23 C24 C23A C27 -153.3(14) . . . . ?
C23 C24 C23A C22 -121(3) . . . . ?
C23 C24A C26 C27A 10.7(7) . . . . ?
C23 C24A C26 C26A 18(3) . . . . ?
C23 C24A C26 C25A -174.2(12) . . . . ?
C23 C24A C26 C25 -152.9(9) . . . . ?
C23 C24A C26 C27 11.8(7) . . . . ?
C23 C24A C23A C22A -154.4(18) . . . . ?
C23 C24A C23A C24 3.7(15) . . . . ?
C23 C24A C23A C27 -155.1(15) . . . . ?
C23 C24A C23A C22 -151(2) . . . . ?
C23 C23A C22 P2 33(2) . . . . ?
C23 C23A C22 C27A -156.2(13) . . . . ?
C23 C23A C22 C27 -156.7(14) . . . . ?
C27A C22A C23 C24 8.3(14) . . . . ?
C27A C22A C23 C24A 15.1(11) . . . . ?
C27A C22A C23 C23A 34.8(18) . . . . ?
C27A C22A C23 C22 -171(16) . . . . ?
C27A C22A C27 C26A -162(6) . . . . ?
C27A C22A C27 C25A -174.8(19) . . . . ?
C27A C22A C27 C26 -172(2) . . . . ?
C27A C22A C27 C23A -176.7(13) . . . . ?
C27A C22A C27 C22 -168(4) . . . . ?
C27A C22A C23A C23 -151.5(15) . . . . ?
C27A C22A C23A C24 -23.9(19) . . . . ?
C27A C22A C23A C24A 0.4(12) . . . . ?
C27A C22A C23A C27 1.6(6) . . . . ?
C27A C22A C23A C22 -162(7) . . . . ?
C27A C26A C25A C25 25.0(17) . . . . ?
C27A C26A C25A C24A 0.3(10) . . . . ?
C27A C26A C25A C27 -1.2(6) . . . . ?
C27A C26A C25A C26 10(3) . . . . ?
C27A C26A C27 C22A 163(6) . . . . ?
C27A C26A C27 C25A 177.5(12) . . . . ?
C27A C26A C27 C26 174.6(14) . . . . ?
C27A C26A C27 C23A 175.2(17) . . . . ?
C27A C26A C27 C22 166(3) . . . . ?
C27A C26A C26 C25A -171(3) . . . . ?
C27A C26A C26 C24A -9(3) . . . . ?
C27A C26A C26 C27 -2.4(6) . . . . ?
C27A C27 C26 C26A 6.4(17) . . . . ?
C27A C27 C26 C25A 173(3) . . . . ?
C27A C27 C26 C25 -167.9(15) . . . . ?
C27A C27 C26 C24A -176.3(16) . . . . ?
C27A C27 C23A C22A -6(3) . . . . ?
C27A C27 C23A C23 47(4) . . . . ?
C27A C27 C23A C24 160(3) . . . . ?
C27A C27 C23A C24A 173(3) . . . . ?
C27A C27 C23A C22 -3(3) . . . . ?
C27A C27 C22 P2 -8.3(18) . . . . ?
C27A C27 C22 C23 168.3(15) . . . . ?
C27A C27 C22 C23A 178.5(16) . . . . ?
C26A C27A C27 C22A -176.6(12) . . . . ?
C26A C27A C27 C25A -2.3(11) . . . . ?
C26A C27A C27 C26 -3.7(10) . . . . ?
C26A C27A C27 C23A -172(3) . . . . ?
C26A C27A C27 C22 -173.5(14) . . . . ?
C26A C27A C26 C25A 158(7) . . . . ?
C26A C27A C26 C25 -172.7(16) . . . . ?
C26A C27A C26 C24A 176.2(12) . . . . ?
C26A C27A C26 C27 172(2) . . . . ?
C26A C27A C22 P2 179.1(5) . . . . ?
C26A C27A C22 C23 -8.6(15) . . . . ?
C26A C27A C22 C27 6.5(14) . . . . ?
C26A C27A C22 C23A 4.8(13) . . . . ?
C26A C25A C25 C24 -31(2) . . . . ?
C26A C25A C25 C24A -44.1(18) . . . . ?
C26A C25A C25 C26 -6.5(12) . . . . ?
C26A C25A C24A C23 10.8(11) . . . . ?
C26A C25A C24A C24 116(2) . . . . ?
C26A C25A C24A C25 153.5(12) . . . . ?
C26A C25A C24A C26 3.4(10) . . . . ?
C26A C25A C24A C23A -0.1(9) . . . . ?
C26A C25A C26 C27A -152(8) . . . . ?
C26A C25A C26 C25 169.6(19) . . . . ?
C26A C25A C26 C24A -172(2) . . . . ?
C26A C25A C26 C27 -159(5) . . . . ?
C26A C27 C26 C27A -6.4(17) . . . . ?
C26A C27 C26 C25A 167(4) . . . . ?
C26A C27 C26 C25 -174.3(13) . . . . ?
C26A C27 C26 C24A 177.3(10) . . . . ?
C26A C27 C23A C22A -176.7(12) . . . . ?
C26A C27 C23A C23 -123(3) . . . . ?
C26A C27 C23A C24 -10.5(10) . . . . ?
C26A C27 C23A C24A 2.3(8) . . . . ?
C26A C27 C23A C22 -173.0(12) . . . . ?
C26A C27 C22 P2 -172.8(16) . . . . ?
C26A C27 C22 C23 4(3) . . . . ?
C26A C27 C22 C27A -165(3) . . . . ?
C26A C27 C22 C23A 14(2) . . . . ?
C24 C23 C24A C25A 151.8(12) . . . . ?
C24 C23 C24A C25 91(2) . . . . ?
C24 C23 C24A C26 154.8(10) . . . . ?
C24 C23 C24A C23A -175.6(17) . . . . ?
C24 C23 C23A C22A 155.9(11) . . . . ?
C24 C23 C23A C24A 2.1(8) . . . . ?
C24 C23 C23A C27 121(2) . . . . ?
C24 C23 C23A C22 157.9(11) . . . . ?
C24 C23 C22 P2 178.3(6) . . . . ?
C24 C23 C22 C27A 7.1(17) . . . . ?
C24 C23 C22 C27 1.9(14) . . . . ?
C24 C23 C22 C23A -25.0(13) . . . . ?
C24 C25 C24A C23 -74(2) . . . . ?
C24 C25 C24A C25A -163.3(10) . . . . ?
C24 C25 C24A C26 -150.8(10) . . . . ?
C24 C25 C24A C23A -112(2) . . . . ?
C24 C25 C26 C27A -5.9(13) . . . . ?
C24 C25 C26 C25A 161.7(18) . . . . ?
C24 C25 C26 C24A 16.6(6) . . . . ?
C24 C25 C26 C27 -1.2(12) . . . . ?
C24 C24A C26 C27A 67(2) . . . . ?
C24 C24A C26 C26A 74(3) . . . . ?
C24 C24A C26 C25A -118(2) . . . . ?
C24 C24A C26 C25 -97(2) . . . . ?
C24 C24A C26 C27 68(2) . . . . ?
C24 C24A C23A C22A -158.2(9) . . . . ?
C24 C24A C23A C23 -3.7(14) . . . . ?
C24 C24A C23A C27 -158.8(7) . . . . ?
C24 C24A C23A C22 -154.5(12) . . . . ?
C24 C23A C22 P2 147.2(15) . . . . ?
C24 C23A C22 C23 114(3) . . . . ?
C24 C23A C22 C27A -42(3) . . . . ?
C24 C23A C22 C27 -43(2) . . . . ?
C25A C26A C27 C22A -15(5) . . . . ?
C25A C26A C27 C27A -177.5(12) . . . . ?
C25A C26A C27 C26 -2.8(8) . . . . ?
C25A C26A C27 C23A -2.3(8) . . . . ?
C25A C26A C27 C22 -11(2) . . . . ?
C25A C26A C26 C27A 171(3) . . . . ?
C25A C26A C26 C24A 162(5) . . . . ?
C25A C26A C26 C27 169(3) . . . . ?
C25A C25 C24A C23 89(2) . . . . ?
C25A C25 C24A C24 163.3(10) . . . . ?
C25A C25 C24A C26 12.5(7) . . . . ?
C25A C25 C24A C23A 51(2) . . . . ?
C25A C25 C26 C27A -168(2) . . . . ?
C25A C25 C26 C24A -145.1(19) . . . . ?
C25A C25 C26 C27 -163(2) . . . . ?
C25A C24A C26 C27A -175.1(16) . . . . ?
C25A C24A C26 C26A -168(4) . . . . ?
C25A C24A C26 C25 21.4(13) . . . . ?
C25A C24A C26 C27 -174.0(16) . . . . ?
C25A C24A C23A C22A -0.3(10) . . . . ?
C25A C24A C23A C23 154.1(13) . . . . ?
C25A C24A C23A C24 157.8(10) . . . . ?
C25A C24A C23A C27 -1.0(6) . . . . ?
C25A C24A C23A C22 3.4(13) . . . . ?
C25A C27 C26 C27A -173(3) . . . . ?
C25A C27 C26 C26A -167(4) . . . . ?
C25A C27 C26 C25 19(3) . . . . ?
C25A C27 C26 C24A 10(3) . . . . ?
C25A C27 C23A C22A -178.4(9) . . . . ?
C25A C27 C23A C23 -125(3) . . . . ?
C25A C27 C23A C24 -12.2(6) . . . . ?
C25A C27 C23A C24A 0.6(4) . . . . ?
C25A C27 C23A C22 -174.7(10) . . . . ?
C25A C27 C22 P2 178.8(6) . . . . ?
C25A C27 C22 C23 -4.6(12) . . . . ?
C25A C27 C22 C27A -172.9(19) . . . . ?
C25A C27 C22 C23A 5.6(11) . . . . ?
C25 C24 C24A C23 149.7(9) . . . . ?
C25 C24 C24A C25A 26.4(15) . . . . ?
C25 C24 C24A C26 81(2) . . . . ?
C25 C24 C24A C23A 151.1(11) . . . . ?
C25 C24 C23A C22A 26.5(16) . . . . ?
C25 C24 C23A C23 163.2(12) . . . . ?
C25 C24 C23A C24A -13.3(5) . . . . ?
C25 C24 C23A C27 9.9(7) . . . . ?
C25 C24 C23A C22 43(2) . . . . ?
C25 C25A C24A C23 -142.6(13) . . . . ?
C25 C25A C24A C24 -38(2) . . . . ?
C25 C25A C24A C26 -150.1(17) . . . . ?
C25 C25A C24A C23A -153.6(12) . . . . ?
C25 C25A C26 C27A 39(7) . . . . ?
C25 C25A C26 C26A -169.6(19) . . . . ?
C25 C25A C26 C24A 18.6(10) . . . . ?
C25 C25A C26 C27 31(4) . . . . ?
C25 C24A C26 C27A 163.6(9) . . . . ?
C25 C24A C26 C26A 171(3) . . . . ?
C25 C24A C26 C25A -21.4(12) . . . . ?
C25 C24A C26 C27 164.7(10) . . . . ?
C25 C24A C23A C22A -34(2) . . . . ?
C25 C24A C23A C23 121(2) . . . . ?
C25 C24A C23A C24 124(2) . . . . ?
C25 C24A C23A C27 -35(2) . . . . ?
C25 C24A C23A C22 -30(2) . . . . ?
C24A C23 C24 C25 -15.9(5) . . . . ?
C24A C23 C24 C23A 3.4(13) . . . . ?
C24A C23 C23A C22A 153.8(18) . . . . ?
C24A C23 C23A C24 -2.1(8) . . . . ?
C24A C23 C23A C27 119(3) . . . . ?
C24A C23 C23A C22 155.8(17) . . . . ?
C24A C23 C22 P2 -174.9(7) . . . . ?
C24A C23 C22 C27A 14.0(13) . . . . ?
C24A C23 C22 C27 8.7(10) . . . . ?
C24A C23 C22 C23A -18.2(13) . . . . ?
C24A C24 C25 C25A -24.4(14) . . . . ?
C24A C24 C25 C26 -34.2(12) . . . . ?
C24A C24 C23A C22A 39.7(16) . . . . ?
C24A C24 C23A C23 176.5(14) . . . . ?
C24A C24 C23A C27 23.1(8) . . . . ?
C24A C24 C23A C22 56(2) . . . . ?
C24A C25A C25 C24 12.9(8) . . . . ?
C24A C25A C25 C26 38(2) . . . . ?
C24A C25A C26 C27A 20(6) . . . . ?
C24A C25A C26 C26A 172(2) . . . . ?
C24A C25A C26 C25 -18.6(10) . . . . ?
C24A C25A C26 C27 12(3) . . . . ?
C24A C25 C26 C27A -22.5(12) . . . . ?
C24A C25 C26 C25A 145.1(19) . . . . ?
C24A C25 C26 C27 -17.8(11) . . . . ?
C24A C23A C22 P2 -176.2(10) . . . . ?
C24A C23A C22 C23 151(2) . . . . ?
C24A C23A C22 C27A -5.4(15) . . . . ?
C24A C23A C22 C27 -6.0(14) . . . . ?
C27 C22A C23 C24 2.2(11) . . . . ?
C27 C22A C23 C24A 9.0(9) . . . . ?
C27 C22A C23 C23A 28.6(17) . . . . ?
C27 C22A C23 C22 -177(100) . . . . ?
C27 C22A C27A C26A 3.6(12) . . . . ?
C27 C22A C27A C26 4.6(13) . . . . ?
C27 C22A C27A C22 17(6) . . . . ?
C27 C22A C23A C23 -153.1(15) . . . . ?
C27 C22A C23A C24 -25.5(18) . . . . ?
C27 C22A C23A C24A -1.1(11) . . . . ?
C27 C22A C23A C22 -164(7) . . . . ?
C27 C27A C26A C25A 2.9(14) . . . . ?
C27 C27A C26A C26 5.5(15) . . . . ?
C27 C27A C26 C26A -172(2) . . . . ?
C27 C27A C26 C25A -14(6) . . . . ?
C27 C27A C26 C25 15.0(19) . . . . ?
C27 C27A C26 C24A 3.9(17) . . . . ?
C27 C27A C22 P2 172.5(17) . . . . ?
C27 C27A C22 C23 -15.1(19) . . . . ?
C27 C27A C22 C23A -1.7(17) . . . . ?
C27 C26A C25A C25 26.2(16) . . . . ?
C27 C26A C25A C24A 1.6(8) . . . . ?
C27 C26A C25A C26 11(3) . . . . ?
C27 C26A C26 C27A 2.4(6) . . . . ?
C27 C26A C26 C25A -169(3) . . . . ?
C27 C26A C26 C24A -7(3) . . . . ?
C27 C25A C25 C24 -13.6(14) . . . . ?
C27 C25A C25 C24A -26.5(11) . . . . ?
C27 C25A C25 C26 11.1(14) . . . . ?
C27 C25A C24A C23 11.9(8) . . . . ?
C27 C25A C24A C24 117(2) . . . . ?
C27 C25A C24A C25 154.5(10) . . . . ?
C27 C25A C24A C26 4.4(12) . . . . ?
C27 C25A C24A C23A 1.0(6) . . . . ?
C27 C25A C26 C27A 8(4) . . . . ?
C27 C25A C26 C26A 159(5) . . . . ?
C27 C25A C26 C25 -31(4) . . . . ?
C27 C25A C26 C24A -12(3) . . . . ?
C27 C23A C22 P2 -170(2) . . . . ?
C27 C23A C22 C23 156.7(14) . . . . ?
C27 C23A C22 C27A 0.5(5) . . . . ?
C26 C27A C26A C25A -2.6(8) . . . . ?
C26 C27A C26A C27 -5.5(15) . . . . ?
C26 C27A C27 C22A -172.9(19) . . . . ?
C26 C27A C27 C26A 3.7(10) . . . . ?
C26 C27A C27 C25A 1.4(6) . . . . ?
C26 C27A C27 C23A -168(4) . . . . ?
C26 C27A C27 C22 -170(2) . . . . ?
C26 C27A C22 P2 179.2(5) . . . . ?
C26 C27A C22 C23 -8.4(13) . . . . ?
C26 C27A C22 C27 6.7(14) . . . . ?
C26 C27A C22 C23A 5.0(10) . . . . ?
C26 C26A C25A C25 15(3) . . . . ?
C26 C26A C25A C24A -9(3) . . . . ?
C26 C26A C25A C27 -11(3) . . . . ?
C26 C26A C27 C22A -12(5) . . . . ?
C26 C26A C27 C27A -174.6(14) . . . . ?
C26 C26A C27 C25A 2.8(8) . . . . ?
C26 C26A C27 C23A 0.5(10) . . . . ?
C26 C26A C27 C22 -8(2) . . . . ?
C26 C25A C25 C24 -25(2) . . . . ?
C26 C25A C25 C24A -38(2) . . . . ?
C26 C25A C24A C23 7.5(16) . . . . ?
C26 C25A C24A C24 112(2) . . . . ?
C26 C25A C24A C25 150.1(17) . . . . ?
C26 C25A C24A C23A -3.4(15) . . . . ?
C26 C25 C24A C23 77(2) . . . . ?
C26 C25 C24A C24 150.8(10) . . . . ?
C26 C25 C24A C25A -12.5(7) . . . . ?
C26 C25 C24A C23A 39(2) . . . . ?
C26 C24A C23A C22A -1.6(8) . . . . ?
C26 C24A C23A C23 152.8(14) . . . . ?
C26 C24A C23A C24 156.6(9) . . . . ?
C26 C24A C23A C27 -2.3(5) . . . . ?
C26 C24A C23A C22 2.1(12) . . . . ?
C26 C27 C23A C22A -176.4(10) . . . . ?
C26 C27 C23A C23 -123(3) . . . . ?
C26 C27 C23A C24 -10.2(7) . . . . ?
C26 C27 C23A C24A 2.6(6) . . . . ?
C26 C27 C23A C22 -172.8(11) . . . . ?
C26 C27 C22 P2 -178.4(7) . . . . ?
C26 C27 C22 C23 -1.9(14) . . . . ?
C26 C27 C22 C27A -170(2) . . . . ?
C26 C27 C22 C23A 8.3(13) . . . . ?
C23A C22A C23 C24 -26.4(13) . . . . ?
C23A C22A C23 C24A -19.6(13) . . . . ?
C23A C22A C23 C22 154(15) . . . . ?
C23A C22A C27A C26A -0.2(12) . . . . ?
C23A C22A C27A C27 -3.8(15) . . . . ?
C23A C22A C27A C26 0.9(9) . . . . ?
C23A C22A C27A C22 13(5) . . . . ?
C23A C22A C27 C27A 176.7(13) . . . . ?
C23A C22A C27 C26A 15(5) . . . . ?
C23A C22A C27 C25A 1.9(11) . . . . ?
C23A C22A C27 C26 4.9(14) . . . . ?
C23A C22A C27 C22 8(3) . . . . ?
C23A C23 C24 C25 -19.3(14) . . . . ?
C23A C23 C24 C24A -3.4(13) . . . . ?
C23A C23 C24A C24 175.6(17) . . . . ?
C23A C23 C24A C25A -32.5(16) . . . . ?
C23A C23 C24A C25 -93(3) . . . . ?
C23A C23 C24A C26 -29.5(15) . . . . ?
C23A C23 C22 P2 -156.7(17) . . . . ?
C23A C23 C22 C27A 32.2(18) . . . . ?
C23A C23 C22 C27 26.9(16) . . . . ?
C23A C24 C25 C25A 3.5(13) . . . . ?
C23A C24 C25 C24A 27.8(11) . . . . ?
C23A C24 C25 C26 -6.4(8) . . . . ?
C23A C24 C24A C23 -1.4(5) . . . . ?
C23A C24 C24A C25A -125(2) . . . . ?
C23A C24 C24A C25 -151.1(11) . . . . ?
C23A C24 C24A C26 -70(2) . . . . ?
C23A C24A C26 C27A 1.9(6) . . . . ?
C23A C24A C26 C26A 9(3) . . . . ?
C23A C24A C26 C25A 177.0(13) . . . . ?
C23A C24A C26 C25 -161.7(9) . . . . ?
C23A C24A C26 C27 3.0(6) . . . . ?
C23A C27 C26 C27A 174.0(19) . . . . ?
C23A C27 C26 C26A -179.6(9) . . . . ?
C23A C27 C26 C25A -13(3) . . . . ?
C23A C27 C26 C25 6.1(8) . . . . ?
C23A C27 C26 C24A -2.2(5) . . . . ?
C23A C27 C22 P2 173.3(14) . . . . ?
C23A C27 C22 C23 -10.2(6) . . . . ?
C23A C27 C22 C27A -178.5(16) . . . . ?
C22 P2 O2 Co1 -115.4(4) . . . . ?
C22 P2 C16 C17 -101.8(3) . . . . ?
C22 P2 C16 C21 75.5(3) . . . . ?
C22 P2 C15 N3 153.8(3) . . . . ?
C22 P2 C22A C23 0(3) . . . . ?
C22 P2 C22A C27A 172(4) . . . . ?
C22 P2 C22A C27 174(4) . . . . ?
C22 P2 C22A C23A -8(2) . . . . ?
C22 C23 C24 C25 -1.5(11) . . . . ?
C22 C23 C24 C24A 14.4(11) . . . . ?
C22 C23 C24 C23A 17.8(10) . . . . ?
C22 C23 C24A C24 -167.5(9) . . . . ?
C22 C23 C24A C25A -15.7(10) . . . . ?
C22 C23 C24A C25 -77(2) . . . . ?
C22 C23 C24A C26 -12.7(8) . . . . ?
C22 C23 C24A C23A 16.8(12) . . . . ?
C22 C23 C23A C22A -2.0(11) . . . . ?
C22 C23 C23A C24 -157.9(11) . . . . ?
C22 C23 C23A C24A -155.8(17) . . . . ?
C22 C23 C23A C27 -37.1(19) . . . . ?
C22 C27A C26A C25A -2.1(9) . . . . ?
C22 C27A C26A C27 -5.1(11) . . . . ?
C22 C27A C26A C26 0.4(11) . . . . ?
C22 C27A C27 C22A -3.2(11) . . . . ?
C22 C27A C27 C26A 173.5(14) . . . . ?
C22 C27A C27 C25A 171(2) . . . . ?
C22 C27A C27 C26 170(2) . . . . ?
C22 C27A C27 C23A 1.7(17) . . . . ?
C22 C27A C26 C26A -179.6(10) . . . . ?
C22 C27A C26 C25A -21(6) . . . . ?
C22 C27A C26 C25 7.7(10) . . . . ?
C22 C27A C26 C24A -3.4(6) . . . . ?
C22 C27A C26 C27 -7.3(16) . . . . ?
C22 C27 C26 C27A 169(2) . . . . ?
C22 C27 C26 C26A 175.9(11) . . . . ?
C22 C27 C26 C25A -17(3) . . . . ?
C22 C27 C26 C25 1.5(13) . . . . ?
C22 C27 C26 C24A -6.8(10) . . . . ?
C22 C27 C23A C22A -3.7(15) . . . . ?
C22 C27 C23A C23 50(3) . . . . ?
C22 C27 C23A C24 162.5(11) . . . . ?
C22 C27 C23A C24A 175.3(11) . . . . ?

_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 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# 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_2025rk_Cobndotpphno3_autored
_database_code_depnum_ccdc_archive 'CCDC 2516156'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
loop_
_audit_author_email
Rhys.King@soton.ac.uk
_chemical_formula_moiety         'C54 H59 Co N4 O3 P3, 2(N O3), 2[C4H10O]'
_chemical_formula_sum            'C62 H79 Co1 N6 O11 P3'
_chemical_formula_weight         1236.207
_chemical_oxdiff_formula         'Co N P O C H'
_chemical_oxdiff_usercomment     'CSD: NOLQEK'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.9014(3)
_cell_length_b                   19.0597(3)
_cell_length_c                   24.0169(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.483(2)
_cell_angle_gamma                90
_cell_volume                     5905.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8600
_cell_measurement_theta_min      2.2910
_cell_oxdiff_angle_alpha         90.058(2)
_cell_oxdiff_angle_beta          90.453(2)
_cell_oxdiff_angle_gamma         89.9940(17)
_cell_oxdiff_length_a            12.9015(3)
_cell_oxdiff_length_b            19.0626(4)
_cell_oxdiff_length_c            24.0129(7)
_cell_oxdiff_measurement_reflns_used 22144
_cell_oxdiff_volume              5905.5(2)
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       needle
_exptl_crystal_F_000             2616.268
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of MeCN and methanol  by slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9874
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75995
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9874
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  66.00   0.50   60.00    --  -12.47  33.00 -93.00  160
  2  ω    -91.00   2.00   0.50   60.00    --  -12.47 -33.00 108.00  186
  3  ω     -6.00  44.00   0.50   60.00    --   11.06 -99.00  30.00  100
  4  ω     -6.00  44.00   0.50   60.00    --   11.06 -99.00 -60.00  100
  5  ω     -6.00  44.00   0.50   60.00    --   11.06 -99.00  90.00  100
  6  ω    -70.00 -22.00   0.50   60.00    --   11.06 -19.00  30.00   96
  7  ω    -35.00  18.00   0.50   60.00    --  -12.47  77.00 -60.00  106
  8  ω     16.00  41.00   0.50   60.00    --   11.06  19.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_measurement_exp_name 2025rk_Cobndotpphno3.par
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                10890
_reflns_number_total             14779
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.8624
_refine_diff_density_min         -0.8761
_refine_diff_density_rms         0.1612
_refine_ls_d_res_high            0.7448
_refine_ls_d_res_low             10.1598
_refine_ls_goodness_of_fit_ref   1.0468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    121
_refine_ls_number_parameters     665
_refine_ls_number_reflns         14779
_refine_ls_number_restraints     773
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0939
_refine_ls_restrained_S_all      1.0193
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²+25.0956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2546
_refine_special_details          
'The solvent masking approach was used to treat disordered solvent, probably Et2O, and one of the benzene rings was modelled as disordered over 2 orientations with geometric (AFIX 66) and thermal parameter (ISOR, SIMU, RIGU) constraints/ restraints.,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P3-C29A \\sim P3-C29B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C30A \\sim C30B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C43) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C29B)=Sof(C34B)=Sof(H34B)=Sof(C33B)=Sof(H33B)=Sof(C32B)=Sof(H32B)=
 Sof(C31B)=Sof(H31B)=Sof(C30B)=Sof(H30B)=1-FVAR(1)
 Sof(C29A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=
 Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C22(H22a,H22b), C35(H35a,H35b),
 C42(H42a,H42b)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C54(H54), C53(H53), C52(H52), C51(H51), C50(H50),
  C34A(H34A), C33A(H33A), C32A(H32A), C31A(H31A), C30A(H30A), C34B(H34B),
 C33B(H33B), C32B(H32B), C31B(H31B), C30B(H30B)
6.c Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C49(C54,C53,C52,C51,C50), C29A(C34A,C33A,C32A,C31A,
 C30A), C29B(C34B,C33B,C32B,C31B,C30B)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.34798(4) 0.68991(3) 0.77613(2) 0.02052(14) Uani 1.000000 . U . .
P1 P 0.55548(8) 0.85534(5) 0.67782(5) 0.0231(2) Uani 1.000000 . U . .
P3 P 0.37872(10) 0.57701(6) 0.68330(5) 0.0301(3) Uani 1.000000 D U . .
P2 P 0.15225(10) 0.78613(6) 0.77392(6) 0.0340(3) Uani 1.000000 . U . .
O1 O 0.5795(3) 0.91293(15) 0.71800(13) 0.0310(7) Uani 1.000000 . U . .
O3 O 0.2992(3) 0.61739(17) 0.71633(14) 0.0359(7) Uani 1.000000 . U . .
O2 O 0.2269(3) 0.74434(19) 0.74151(16) 0.0456(9) Uani 1.000000 . U . .
N1 N 0.4664(3) 0.77095(17) 0.76378(14) 0.0226(7) Uani 1.000000 . U . .
N4 N 0.4976(3) 0.62227(17) 0.76841(14) 0.0225(7) Uani 1.000000 . U . .
N3 N 0.3302(3) 0.62294(17) 0.84809(14) 0.0225(7) Uani 1.000000 . U . .
N2 N 0.3070(3) 0.77311(17) 0.84738(15) 0.0242(7) Uani 1.000000 . U . .
C1 C 0.5695(3) 0.7405(2) 0.77888(19) 0.0265(8) Uani 1.000000 . U . .
H1a H 0.6251(3) 0.7724(2) 0.76627(19) 0.0318(10) Uiso 1.000000 R . . .
H1b H 0.5751(3) 0.7361(2) 0.81987(19) 0.0318(10) Uiso 1.000000 R . . .
C2 C 0.5840(3) 0.6692(2) 0.75252(19) 0.0263(8) Uani 1.000000 . U . .
H2a H 0.6508(3) 0.6488(2) 0.76509(19) 0.0316(10) Uiso 1.000000 R . . .
H2b H 0.5859(3) 0.6741(2) 0.71150(19) 0.0316(10) Uiso 1.000000 R . . .
C3 C 0.5133(3) 0.5947(2) 0.82587(17) 0.0242(8) Uani 1.000000 . U . .
H3a H 0.5657(3) 0.5568(2) 0.82557(17) 0.0290(10) Uiso 1.000000 R . . .
H3b H 0.5391(3) 0.6327(2) 0.85050(17) 0.0290(10) Uiso 1.000000 R . . .
C4 C 0.4114(3) 0.5666(2) 0.84772(18) 0.0249(8) Uani 1.000000 . U . .
H4a H 0.4218(3) 0.5485(2) 0.88600(18) 0.0299(10) Uiso 1.000000 R . . .
H4b H 0.3876(3) 0.5273(2) 0.82396(18) 0.0299(10) Uiso 1.000000 R . . .
C5 C 0.3427(3) 0.6650(2) 0.89995(17) 0.0234(8) Uani 1.000000 . U . .
H5a H 0.4168(3) 0.6770(2) 0.90536(17) 0.0281(9) Uiso 1.000000 R . . .
H5b H 0.3205(3) 0.6366(2) 0.93226(17) 0.0281(9) Uiso 1.000000 R . . .
C6 C 0.2794(3) 0.7317(2) 0.89732(18) 0.0259(8) Uani 1.000000 . U . .
H6a H 0.2047(3) 0.7199(2) 0.89595(18) 0.0311(10) Uiso 1.000000 R . . .
H6b H 0.2925(3) 0.7601(2) 0.93121(18) 0.0311(10) Uiso 1.000000 R . . .
C7 C 0.4047(3) 0.8122(2) 0.85525(18) 0.0265(8) Uani 1.000000 . U . .
H7a H 0.4557(3) 0.7824(2) 0.87517(18) 0.0318(10) Uiso 1.000000 R . . .
H7b H 0.3919(3) 0.8545(2) 0.87817(18) 0.0318(10) Uiso 1.000000 R . . .
C8 C 0.4475(4) 0.8336(2) 0.79989(17) 0.0259(8) Uani 1.000000 . U . .
H8a H 0.3980(4) 0.8655(2) 0.78099(17) 0.0311(10) Uiso 1.000000 R . . .
H8b H 0.5134(4) 0.8593(2) 0.80566(17) 0.0311(10) Uiso 1.000000 R . . .
C9 C 0.4604(3) 0.7909(2) 0.70432(17) 0.0227(8) Uani 1.000000 . U . .
H9a H 0.3902(3) 0.8099(2) 0.69702(17) 0.0273(9) Uiso 1.000000 R . . .
H9b H 0.4673(3) 0.7476(2) 0.68196(17) 0.0273(9) Uiso 1.000000 R . . .
C10 C 0.4906(3) 0.8856(2) 0.61591(18) 0.0252(8) Uani 1.000000 . U . .
C11 C 0.4005(3) 0.9240(2) 0.62335(19) 0.0281(9) Uani 1.000000 . U . .
H11 H 0.3727(3) 0.9291(2) 0.65961(19) 0.0337(10) Uiso 1.000000 R . . .
C12 C 0.3502(4) 0.9551(2) 0.57776(19) 0.0301(9) Uani 1.000000 . U . .
H12 H 0.2883(4) 0.9812(2) 0.58307(19) 0.0362(11) Uiso 1.000000 R . . .
C13 C 0.3906(4) 0.9479(2) 0.52536(19) 0.0308(9) Uani 1.000000 . U . .
H13 H 0.3573(4) 0.9699(2) 0.49457(19) 0.0370(11) Uiso 1.000000 R . . .
C14 C 0.4812(3) 0.9081(2) 0.51692(19) 0.0299(9) Uani 1.000000 . U . .
H14 H 0.5074(3) 0.9018(2) 0.48042(19) 0.0358(11) Uiso 1.000000 R . . .
C15 C 0.5317(3) 0.8782(2) 0.56226(18) 0.0245(8) Uani 1.000000 . U . .
H15 H 0.5942(3) 0.8528(2) 0.55704(18) 0.0294(10) Uiso 1.000000 R . . .
C16 C 0.6699(3) 0.8063(2) 0.65932(19) 0.0278(8) Uani 1.000000 . U . .
C17 C 0.7624(4) 0.8244(3) 0.6856(2) 0.0394(11) Uani 1.000000 . U . .
H17 H 0.7649(4) 0.8626(3) 0.7110(2) 0.0473(13) Uiso 1.000000 R . . .
C18 C 0.8517(4) 0.7857(3) 0.6744(3) 0.0553(15) Uani 1.000000 . U . .
H18 H 0.9160(4) 0.7985(3) 0.6911(3) 0.0664(17) Uiso 1.000000 R . . .
C19 C 0.8466(4) 0.7287(3) 0.6389(3) 0.0534(14) Uani 1.000000 . U . .
H19 H 0.9070(4) 0.7014(3) 0.6325(3) 0.0641(16) Uiso 1.000000 R . . .
C20 C 0.7556(4) 0.7110(3) 0.6128(3) 0.0453(12) Uani 1.000000 . U . .
H20 H 0.7533(4) 0.6722(3) 0.5880(3) 0.0543(14) Uiso 1.000000 R . . .
C21 C 0.6670(4) 0.7497(2) 0.6228(2) 0.0306(9) Uani 1.000000 . U . .
H21 H 0.6039(4) 0.7376(2) 0.6046(2) 0.0367(11) Uiso 1.000000 R . . .
C22 C 0.4893(4) 0.5624(2) 0.72860(18) 0.0282(9) Uani 1.000000 . U . .
H22a H 0.4805(4) 0.5179(2) 0.74931(18) 0.0338(10) Uiso 1.000000 R . . .
H22b H 0.5532(4) 0.5590(2) 0.70628(18) 0.0338(10) Uiso 1.000000 R . . .
C23 C 0.4144(4) 0.6241(3) 0.6219(2) 0.0378(10) Uani 1.000000 . U . .
C24 C 0.3487(6) 0.6779(3) 0.6030(3) 0.0527(14) Uani 1.000000 . U . .
H24 H 0.2890(6) 0.6901(3) 0.6237(3) 0.0632(16) Uiso 1.000000 R . . .
C25 C 0.3702(7) 0.7129(4) 0.5547(3) 0.0695(17) Uani 1.000000 . U . .
H25 H 0.3263(7) 0.7499(4) 0.5424(3) 0.083(2) Uiso 1.000000 R . . .
C26 C 0.4562(7) 0.6942(4) 0.5239(3) 0.0672(16) Uani 1.000000 . U . .
H26 H 0.4705(7) 0.7185(4) 0.4903(3) 0.081(2) Uiso 1.000000 R . . .
C27 C 0.5219(6) 0.6408(3) 0.5412(2) 0.0613(16) Uani 1.000000 . U . .
H27 H 0.5801(6) 0.6281(3) 0.5195(2) 0.0736(19) Uiso 1.000000 R . . .
C28 C 0.5012(5) 0.6055(3) 0.5914(2) 0.0464(12) Uani 1.000000 . U . .
H28 H 0.5461(5) 0.5693(3) 0.6043(2) 0.0557(15) Uiso 1.000000 R . . .
C35 C 0.2239(3) 0.5903(2) 0.84469(18) 0.0251(8) Uani 1.000000 . U . .
H35a H 0.2196(3) 0.5617(2) 0.81035(18) 0.0302(10) Uiso 1.000000 R . . .
H35b H 0.1719(3) 0.6283(2) 0.84131(18) 0.0302(10) Uiso 1.000000 R . . .
C36 C 0.1957(3) 0.5447(2) 0.89347(18) 0.0250(8) Uani 1.000000 . U . .
C37 C 0.2229(3) 0.4735(2) 0.8955(2) 0.0306(9) Uani 1.000000 . U . .
H37 H 0.2583(3) 0.4531(2) 0.8650(2) 0.0368(11) Uiso 1.000000 R . . .
C38 C 0.1992(4) 0.4323(3) 0.9411(2) 0.0368(10) Uani 1.000000 . U . .
H38 H 0.2192(4) 0.3844(3) 0.9417(2) 0.0442(12) Uiso 1.000000 R . . .
C39 C 0.1474(4) 0.4598(3) 0.9852(2) 0.0399(11) Uani 1.000000 . U . .
H39 H 0.1318(4) 0.4313(3) 1.0164(2) 0.0479(13) Uiso 1.000000 R . . .
C40 C 0.1172(4) 0.5301(3) 0.9842(2) 0.0387(11) Uani 1.000000 . U . .
H40 H 0.0805(4) 0.5494(3) 1.0147(2) 0.0464(13) Uiso 1.000000 R . . .
C41 C 0.1408(4) 0.5712(3) 0.9392(2) 0.0327(10) Uani 1.000000 . U . .
H41 H 0.1194(4) 0.6189(3) 0.9389(2) 0.0393(11) Uiso 1.000000 R . . .
C42 C 0.2229(4) 0.8222(2) 0.8326(2) 0.0316(9) Uani 1.000000 . U . .
H42a H 0.2521(4) 0.8685(2) 0.8227(2) 0.0379(11) Uiso 1.000000 R . . .
H42b H 0.1759(4) 0.8284(2) 0.8646(2) 0.0379(11) Uiso 1.000000 R . . .
C43 C 0.0443(3) 0.73393(19) 0.79750(18) 0.0491(12) Uani 1.000000 . U . .
C44 C 0.0084(4) 0.6821(2) 0.76149(17) 0.0692(17) Uani 1.000000 G U . .
H44 H 0.0415(4) 0.6747(2) 0.72680(17) 0.083(2) Uiso 1.000000 R . . .
C45 C -0.0761(4) 0.6410(2) 0.7762(2) 0.087(2) Uani 1.000000 G U . .
H45 H -0.1006(4) 0.6056(2) 0.7516(2) 0.104(3) Uiso 1.000000 R . . .
C46 C -0.1246(3) 0.6517(2) 0.8270(3) 0.088(2) Uani 1.000000 G U . .
H46 H -0.1823(3) 0.6237(2) 0.8371(3) 0.105(2) Uiso 1.000000 R . . .
C47 C -0.0886(3) 0.7036(3) 0.8630(2) 0.082(2) Uani 1.000000 G U . .
H47 H -0.1218(3) 0.7109(3) 0.8977(2) 0.099(2) Uiso 1.000000 R . . .
C48 C -0.0042(3) 0.7447(2) 0.84825(18) 0.0581(15) Uani 1.000000 G U . .
H48 H 0.0204(3) 0.7801(2) 0.87286(18) 0.0697(18) Uiso 1.000000 R . . .
C49 C 0.1046(3) 0.85730(17) 0.73311(15) 0.0403(11) Uani 1.000000 . U . .
C54 C 0.1285(3) 0.8597(2) 0.67681(16) 0.0629(17) Uani 1.000000 G U . .
H54 H 0.1702(3) 0.8240(2) 0.66086(16) 0.075(2) Uiso 1.000000 R . . .
C53 C 0.0914(4) 0.9143(3) 0.64386(14) 0.085(2) Uani 1.000000 G U . .
H53 H 0.1077(4) 0.9159(3) 0.60538(14) 0.102(3) Uiso 1.000000 R . . .
C52 C 0.0303(3) 0.9665(2) 0.6672(2) 0.0784(19) Uani 1.000000 G U . .
H52 H 0.0050(3) 1.0038(2) 0.6447(2) 0.094(2) Uiso 1.000000 R . . .
C51 C 0.0065(3) 0.96411(19) 0.7235(2) 0.083(2) Uani 1.000000 G U . .
H51 H -0.0353(3) 0.99980(19) 0.7394(2) 0.100(3) Uiso 1.000000 R . . .
C50 C 0.0436(3) 0.9095(2) 0.75645(15) 0.0624(17) Uani 1.000000 G U . .
H50 H 0.0273(3) 0.9079(2) 0.79492(15) 0.075(2) Uiso 1.000000 R . . .
C29A C 0.3356(4) 0.4916(2) 0.6616(3) 0.0272(15) Uani 0.736(10) D U P 1
C34A C 0.2491(4) 0.4643(3) 0.6879(3) 0.053(2) Uani 0.736(10) G U P 1
H34A H 0.2159(4) 0.4903(3) 0.7164(3) 0.064(3) Uiso 0.736(10) R . P 1
C33A C 0.2110(4) 0.3988(3) 0.6726(3) 0.062(3) Uani 0.736(10) G U P 1
H33A H 0.1518(4) 0.3800(3) 0.6905(3) 0.074(3) Uiso 0.736(10) R . P 1
C32A C 0.2595(4) 0.3606(2) 0.6309(2) 0.0422(18) Uani 0.736(10) G U P 1
H32A H 0.2335(4) 0.3159(2) 0.6204(2) 0.051(2) Uiso 0.736(10) R . P 1
C31A C 0.3461(5) 0.3880(3) 0.6045(3) 0.042(3) Uani 0.736(10) G U P 1
H31A H 0.3793(5) 0.3620(3) 0.5761(3) 0.050(4) Uiso 0.736(10) R . P 1
C30A C 0.3842(4) 0.4535(3) 0.6199(3) 0.0335(19) Uani 0.736(10) G U P 1
H30A H 0.4434(4) 0.4722(3) 0.6019(3) 0.040(2) Uiso 0.736(10) R . P 1
C29B C 0.3161(12) 0.5001(7) 0.6553(8) 0.029(3) Uani 0.264(10) D U P 2
C34B C 0.2093(11) 0.4909(7) 0.6528(7) 0.042(5) Uani 0.264(10) G U P 2
H34B H 0.1646(11) 0.5255(7) 0.6681(7) 0.051(6) Uiso 0.264(10) R . P 2
C33B C 0.1677(9) 0.4313(8) 0.6279(9) 0.062(7) Uani 0.264(10) G U P 2
H33B H 0.0947(9) 0.4250(8) 0.6262(9) 0.075(9) Uiso 0.264(10) R . P 2
C32B C 0.2330(12) 0.3808(6) 0.6056(7) 0.042(5) Uani 0.264(10) G U P 2
H32B H 0.2046(12) 0.3400(6) 0.5885(7) 0.051(6) Uiso 0.264(10) R . P 2
C31B C 0.3398(11) 0.3899(8) 0.6081(8) 0.033(6) Uani 0.264(10) G U P 2
H31B H 0.3844(11) 0.3554(8) 0.5928(8) 0.039(8) Uiso 0.264(10) R . P 2
C30B C 0.3814(9) 0.4496(9) 0.6330(10) 0.031(4) Uani 0.264(10) G U P 2
H30B H 0.4544(9) 0.4558(9) 0.6347(10) 0.038(4) Uiso 0.264(10) R . P 2
O4 O 0.3037(5) 0.1375(3) 0.5690(3) 0.0870(17) Uani 1.000000 . U . .
O5 O 0.2809(4) 0.2326(3) 0.5211(2) 0.0780(15) Uani 1.000000 . U . .
O6 O 0.4118(3) 0.2219(2) 0.57637(16) 0.0436(9) Uani 1.000000 . U . .
N5 N 0.3313(3) 0.1980(2) 0.55606(18) 0.0394(9) Uani 1.000000 . U . .
O7 O 0.8237(7) 0.5244(6) 0.6532(5) 0.164(4) Uani 1.000000 . U . .
O8 O 0.6721(4) 0.4841(2) 0.6527(2) 0.0589(11) Uani 1.000000 . U . .
O9 O 0.7343(5) 0.5106(5) 0.7322(3) 0.129(3) Uani 1.000000 . U . .
N6 N 0.7412(5) 0.5098(3) 0.6790(4) 0.0772(17) Uani 1.000000 . U . .


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 O3 2.087(3) . ?
Co1 O2 2.046(3) . ?
Co1 N1 2.194(3) . ?
Co1 N4 2.330(3) . ?
Co1 N3 2.162(3) . ?
Co1 N2 2.395(4) . ?
P1 O1 1.492(3) . ?
P1 C9 1.852(4) . ?
P1 C10 1.795(4) . ?
P1 C16 1.806(5) . ?
P3 O3 1.512(4) . ?
P3 C22 1.808(5) . ?
P3 C23 1.789(5) . ?
P3 C29A 1.796(4) . ?
P3 C29B 1.802(10) . ?
P2 O2 1.477(4) . ?
P2 C42 1.807(5) . ?
P2 C43 1.806(3) . ?
P2 C49 1.780(3) . ?
N1 C1 1.494(5) . ?
N1 C8 1.497(5) . ?
N1 C9 1.479(5) . ?
N4 C2 1.482(5) . ?
N4 C3 1.489(5) . ?
N4 C22 1.492(5) . ?
N3 C4 1.499(5) . ?
N3 C5 1.489(5) . ?
N3 C35 1.508(5) . ?
N2 C6 1.481(5) . ?
N2 C7 1.476(5) . ?
N2 C42 1.474(5) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.510(6) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.518(6) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.514(6) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C8 1.500(6) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C10 C11 1.386(6) . ?
C10 C15 1.405(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(6) . ?
C16 C21 1.390(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(7) . ?
C21 H21 0.9500 . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 C24 1.404(8) . ?
C23 C28 1.390(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.408(7) . ?
C28 H28 0.9500 . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C35 C36 1.506(6) . ?
C36 C37 1.403(6) . ?
C36 C41 1.406(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(7) . ?
C41 H41 0.9500 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C49 C54 1.3900 . ?
C49 C50 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C29A C34A 1.3900 . ?
C29A C30A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C29B C34B 1.3900 . ?
C29B C30B 1.3900 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B H33B 0.9500 . ?
C33B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
O4 N5 1.248(7) . ?
O5 N5 1.245(6) . ?
O6 N5 1.232(5) . ?
O7 N6 1.268(11) . ?
O8 N6 1.193(7) . ?
O9 N6 1.283(10) . ?

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 O3 80.29(14) . . ?
N1 Co1 O3 125.41(14) . . ?
N1 Co1 O2 96.79(15) . . ?
N4 Co1 O3 79.86(12) . . ?
N4 Co1 O2 151.46(15) . . ?
N4 Co1 N1 78.49(12) . . ?
N3 Co1 O3 97.22(14) . . ?
N3 Co1 O2 122.58(16) . . ?
N3 Co1 N1 127.02(13) . . ?
N3 Co1 N4 80.23(12) . . ?
N2 Co1 O3 149.66(13) . . ?
N2 Co1 O2 77.42(13) . . ?
N2 Co1 N1 77.82(12) . . ?
N2 Co1 N4 127.68(12) . . ?
N2 Co1 N3 78.13(12) . . ?
C9 P1 O1 113.57(19) . . ?
C10 P1 O1 113.09(19) . . ?
C10 P1 C9 101.06(18) . . ?
C16 P1 O1 112.0(2) . . ?
C16 P1 C9 106.62(19) . . ?
C16 P1 C10 109.8(2) . . ?
C22 P3 O3 107.32(19) . . ?
C23 P3 O3 110.9(2) . . ?
C23 P3 C22 111.5(2) . . ?
C29A P3 O3 113.8(2) . . ?
C29A P3 C22 106.0(2) . . ?
C29A P3 C23 107.2(2) . . ?
C29B P3 O3 107.8(5) . . ?
C29B P3 C22 116.6(6) . . ?
C29B P3 C23 102.7(6) . . ?
C29B P3 C29A 10.6(6) . . ?
C42 P2 O2 106.8(2) . . ?
C43 P2 O2 112.1(2) . . ?
C43 P2 C42 110.5(2) . . ?
C49 P2 O2 110.1(2) . . ?
C49 P2 C42 108.0(2) . . ?
C49 P2 C43 109.20(18) . . ?
P3 O3 Co1 119.75(19) . . ?
P2 O2 Co1 123.9(2) . . ?
C1 N1 Co1 108.3(2) . . ?
C8 N1 Co1 111.5(3) . . ?
C8 N1 C1 108.6(3) . . ?
C9 N1 Co1 106.3(2) . . ?
C9 N1 C1 111.9(3) . . ?
C9 N1 C8 110.3(3) . . ?
C2 N4 Co1 108.2(2) . . ?
C3 N4 Co1 103.2(2) . . ?
C3 N4 C2 110.8(3) . . ?
C22 N4 Co1 114.7(3) . . ?
C22 N4 C2 110.3(3) . . ?
C22 N4 C3 109.4(3) . . ?
C4 N3 Co1 109.8(2) . . ?
C5 N3 Co1 109.8(2) . . ?
C5 N3 C4 108.6(3) . . ?
C35 N3 Co1 107.6(2) . . ?
C35 N3 C4 109.8(3) . . ?
C35 N3 C5 111.1(3) . . ?
C6 N2 Co1 106.4(2) . . ?
C7 N2 Co1 103.4(3) . . ?
C7 N2 C6 112.1(3) . . ?
C42 N2 Co1 114.5(3) . . ?
C42 N2 C6 110.6(4) . . ?
C42 N2 C7 109.7(3) . . ?
H1a C1 N1 109.4(2) . . ?
H1b C1 N1 109.4(2) . . ?
H1b C1 H1a 108.0 . . ?
C2 C1 N1 111.2(3) . . ?
C2 C1 H1a 109.4(2) . . ?
C2 C1 H1b 109.4(2) . . ?
C1 C2 N4 109.8(3) . . ?
H2a C2 N4 109.7(2) . . ?
H2a C2 C1 109.7(2) . . ?
H2b C2 N4 109.7(2) . . ?
H2b C2 C1 109.7(2) . . ?
H2b C2 H2a 108.2 . . ?
H3a C3 N4 109.8(2) . . ?
H3b C3 N4 109.8(2) . . ?
H3b C3 H3a 108.2 . . ?
C4 C3 N4 109.5(3) . . ?
C4 C3 H3a 109.8(2) . . ?
C4 C3 H3b 109.8(2) . . ?
C3 C4 N3 110.9(3) . . ?
H4a C4 N3 109.5(2) . . ?
H4a C4 C3 109.5(2) . . ?
H4b C4 N3 109.5(2) . . ?
H4b C4 C3 109.5(2) . . ?
H4b C4 H4a 108.0 . . ?
H5a C5 N3 109.4(2) . . ?
H5b C5 N3 109.4(2) . . ?
H5b C5 H5a 108.0 . . ?
C6 C5 N3 111.3(3) . . ?
C6 C5 H5a 109.4(2) . . ?
C6 C5 H5b 109.4(2) . . ?
C5 C6 N2 110.3(3) . . ?
H6a C6 N2 109.6(2) . . ?
H6a C6 C5 109.6(2) . . ?
H6b C6 N2 109.6(2) . . ?
H6b C6 C5 109.6(2) . . ?
H6b C6 H6a 108.1 . . ?
H7a C7 N2 109.6(2) . . ?
H7b C7 N2 109.6(2) . . ?
H7b C7 H7a 108.1 . . ?
C8 C7 N2 110.1(3) . . ?
C8 C7 H7a 109.6(2) . . ?
C8 C7 H7b 109.6(2) . . ?
C7 C8 N1 111.1(3) . . ?
H8a C8 N1 109.4(2) . . ?
H8a C8 C7 109.4(2) . . ?
H8b C8 N1 109.4(2) . . ?
H8b C8 C7 109.4(2) . . ?
H8b C8 H8a 108.0 . . ?
N1 C9 P1 118.2(3) . . ?
H9a C9 P1 107.75(13) . . ?
H9a C9 N1 107.7(2) . . ?
H9b C9 P1 107.75(13) . . ?
H9b C9 N1 107.7(2) . . ?
H9b C9 H9a 107.1 . . ?
C11 C10 P1 116.7(3) . . ?
C15 C10 P1 123.4(3) . . ?
C15 C10 C11 119.7(4) . . ?
H11 C11 C10 119.8(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8(3) . . ?
H12 C12 C11 120.1(3) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1(3) . . ?
H13 C13 C12 119.8(3) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8(3) . . ?
H14 C14 C13 120.2(3) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2(3) . . ?
C14 C15 C10 120.0(4) . . ?
H15 C15 C10 120.0(2) . . ?
H15 C15 C14 120.0(3) . . ?
C17 C16 P1 117.4(4) . . ?
C21 C16 P1 122.7(3) . . ?
C21 C16 C17 119.8(4) . . ?
H17 C17 C16 120.4(3) . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4(4) . . ?
H18 C18 C17 120.0(4) . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.0(3) . . ?
H19 C19 C18 119.6(3) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6(4) . . ?
H20 C20 C19 120.1(4) . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1(3) . . ?
C20 C21 C16 120.4(5) . . ?
H21 C21 C16 119.8(3) . . ?
H21 C21 C20 119.8(3) . . ?
N4 C22 P3 108.7(3) . . ?
H22a C22 P3 109.95(14) . . ?
H22a C22 N4 109.9(2) . . ?
H22b C22 P3 109.95(15) . . ?
H22b C22 N4 109.9(2) . . ?
H22b C22 H22a 108.3 . . ?
C24 C23 P3 118.4(5) . . ?
C28 C23 P3 121.3(4) . . ?
C28 C23 C24 120.2(5) . . ?
H24 C24 C23 119.8(4) . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8(5) . . ?
H25 C25 C24 120.1(5) . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.1(4) . . ?
H26 C26 C25 119.4(4) . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.4(4) . . ?
H27 C27 C26 120.4(4) . . ?
C28 C27 C26 119.2(7) . . ?
C28 C27 H27 120.4(5) . . ?
C27 C28 C23 119.3(6) . . ?
H28 C28 C23 120.4(3) . . ?
H28 C28 C27 120.4(5) . . ?
H35a C35 N3 108.5(2) . . ?
H35b C35 N3 108.5(2) . . ?
H35b C35 H35a 107.5 . . ?
C36 C35 N3 115.0(3) . . ?
C36 C35 H35a 108.5(2) . . ?
C36 C35 H35b 108.5(2) . . ?
C37 C36 C35 121.6(4) . . ?
C41 C36 C35 121.8(4) . . ?
C41 C36 C37 116.6(4) . . ?
H37 C37 C36 119.4(3) . . ?
C38 C37 C36 121.3(4) . . ?
C38 C37 H37 119.4(3) . . ?
H38 C38 C37 119.7(3) . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.7(3) . . ?
H39 C39 C38 120.1(3) . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.1(3) . . ?
H40 C40 C39 120.1(3) . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1(3) . . ?
C40 C41 C36 121.8(5) . . ?
H41 C41 C36 119.1(3) . . ?
H41 C41 C40 119.1(3) . . ?
N2 C42 P2 108.2(3) . . ?
H42a C42 P2 110.06(15) . . ?
H42a C42 N2 110.1(2) . . ?
H42b C42 P2 110.06(16) . . ?
H42b C42 N2 110.1(2) . . ?
H42b C42 H42a 108.4 . . ?
C44 C43 P2 116.8 . . ?
C48 C43 P2 123.2 . . ?
C48 C43 C44 120.0 . . ?
H44 C44 C43 120.00(15) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.00(15) . . ?
H45 C45 C44 120.00(15) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.00(15) . . ?
H46 C46 C45 120.00(15) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.00(15) . . ?
H47 C47 C46 120.00(15) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.00(15) . . ?
C47 C48 C43 120.0 . . ?
H48 C48 C43 120.00(15) . . ?
H48 C48 C47 120.00(15) . . ?
C54 C49 P2 118.8 . . ?
C50 C49 P2 121.2 . . ?
C50 C49 C54 120.0 . . ?
H54 C54 C49 120.00(13) . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.00(13) . . ?
H53 C53 C54 120.00(13) . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.00(13) . . ?
H52 C52 C53 120.00(13) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.00(13) . . ?
H51 C51 C52 120.00(13) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.00(13) . . ?
C51 C50 C49 120.0 . . ?
H50 C50 C49 120.00(13) . . ?
H50 C50 C51 120.00(13) . . ?
C34A C29A P3 117.1 . . ?
C30A C29A P3 122.9 . . ?
C30A C29A C34A 120.0 . . ?
H34A C34A C29A 120.00(16) . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.00(16) . . ?
H33A C33A C34A 120.00(16) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.00(16) . . ?
H32A C32A C33A 120.00(16) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.00(16) . . ?
H31A C31A C32A 120.00(16) . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.00(16) . . ?
C31A C30A C29A 120.0 . . ?
H30A C30A C29A 120.00(16) . . ?
H30A C30A C31A 120.00(16) . . ?
C34B C29B P3 124.0 . . ?
C30B C29B P3 115.9 . . ?
C30B C29B C34B 120.0 . . ?
H34B C34B C29B 120.0(4) . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0(4) . . ?
H33B C33B C34B 120.0(4) . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0(4) . . ?
H32B C32B C33B 120.0(4) . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0(4) . . ?
H31B C31B C32B 120.0(4) . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0(4) . . ?
C31B C30B C29B 120.000000000(17) . . ?
H30B C30B C29B 120.0(4) . . ?
H30B C30B C31B 120.0(4) . . ?
O5 N5 O4 120.6(5) . . ?
O6 N5 O4 119.0(5) . . ?
O6 N5 O5 120.3(5) . . ?
O8 N6 O7 117.3(9) . . ?
O9 N6 O7 123.4(9) . . ?
O9 N6 O8 118.3(8) . . ?

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 O3 P3 C22 33.4(3) . . . . ?
Co1 O3 P3 C23 -88.5(3) . . . . ?
Co1 O3 P3 C29A 150.4(3) . . . . ?
Co1 O3 P3 C29B 159.8(7) . . . . ?
Co1 O2 P2 C42 33.3(3) . . . . ?
Co1 O2 P2 C43 -87.9(3) . . . . ?
Co1 O2 P2 C49 150.3(2) . . . . ?
Co1 N1 C1 C2 47.3(3) . . . . ?
Co1 N1 C8 C7 35.8(3) . . . . ?
Co1 N1 C9 P1 -176.56(13) . . . . ?
Co1 N4 C2 C1 33.9(3) . . . . ?
Co1 N4 C3 C4 46.7(2) . . . . ?
Co1 N4 C22 P3 17.3(2) . . . . ?
Co1 N3 C4 C3 36.8(3) . . . . ?
Co1 N3 C5 C6 47.5(3) . . . . ?
Co1 N3 C35 C36 -176.8(2) . . . . ?
Co1 N2 C6 C5 33.8(2) . . . . ?
Co1 N2 C7 C8 47.4(2) . . . . ?
Co1 N2 C42 P2 17.4(2) . . . . ?
P1 C9 N1 C1 -58.5(3) . . . . ?
P1 C9 N1 C8 62.4(3) . . . . ?
P1 C10 C11 C12 174.0(3) . . . . ?
P1 C10 C15 C14 -174.6(3) . . . . ?
P1 C16 C17 C18 177.2(4) . . . . ?
P1 C16 C21 C20 -175.7(4) . . . . ?
P3 C22 N4 C2 -105.1(3) . . . . ?
P3 C22 N4 C3 132.7(3) . . . . ?
P3 C23 C24 C25 -176.7(4) . . . . ?
P3 C23 C28 C27 175.4(4) . . . . ?
P3 C29A C34A C33A 179.26(18) . . . . ?
P3 C29A C30A C31A -179.21(18) . . . . ?
P3 C29B C34B C33B 176.7(5) . . . . ?
P3 C29B C30B C31B -177.0(5) . . . . ?
P2 C42 N2 C6 -102.7(3) . . . . ?
P2 C42 N2 C7 133.1(3) . . . . ?
P2 C43 C44 C45 -178.43(13) . . . . ?
P2 C43 C48 C47 178.33(12) . . . . ?
P2 C49 C54 C53 179.31(13) . . . . ?
P2 C49 C50 C51 -179.29(13) . . . . ?
O1 P1 C9 N1 -38.4(2) . . . . ?
O1 P1 C10 C11 -54.5(3) . . . . ?
O1 P1 C10 C15 119.0(3) . . . . ?
O1 P1 C16 C17 3.2(3) . . . . ?
O1 P1 C16 C21 179.5(3) . . . . ?
O3 P3 C22 N4 -31.0(2) . . . . ?
O3 P3 C23 C24 -18.1(3) . . . . ?
O3 P3 C23 C28 166.0(3) . . . . ?
O3 P3 C29A C34A -15.9(4) . . . . ?
O3 P3 C29A C30A 163.3(3) . . . . ?
O3 P3 C29B C34B 15.3(9) . . . . ?
O3 P3 C29B C30B -167.8(7) . . . . ?
O2 P2 C42 N2 -30.0(3) . . . . ?
O2 P2 C43 C44 -36.5(2) . . . . ?
O2 P2 C43 C48 145.1(2) . . . . ?
O2 P2 C49 C54 9.1(3) . . . . ?
O2 P2 C49 C50 -171.6(2) . . . . ?
N1 C1 C2 N4 -55.6(4) . . . . ?
N1 C8 C7 N2 -58.5(4) . . . . ?
N1 C9 P1 C10 -159.8(3) . . . . ?
N1 C9 P1 C16 85.5(3) . . . . ?
N4 C3 C4 N3 -58.9(3) . . . . ?
N4 C22 P3 C23 90.6(3) . . . . ?
N4 C22 P3 C29A -153.0(3) . . . . ?
N4 C22 P3 C29B -152.0(7) . . . . ?
N3 C5 C6 N2 -55.7(4) . . . . ?
N3 C35 C36 C37 -86.3(4) . . . . ?
N3 C35 C36 C41 93.8(4) . . . . ?
N2 C42 P2 C43 92.2(3) . . . . ?
N2 C42 P2 C49 -148.5(3) . . . . ?
C1 N1 C8 C7 -83.4(3) . . . . ?
C1 C2 N4 C3 -78.5(4) . . . . ?
C1 C2 N4 C22 160.1(3) . . . . ?
C2 N4 C3 C4 162.3(3) . . . . ?
C2 C1 N1 C8 168.5(3) . . . . ?
C2 C1 N1 C9 -69.5(4) . . . . ?
C3 C4 N3 C5 -83.3(4) . . . . ?
C3 C4 N3 C35 155.0(3) . . . . ?
C4 N3 C5 C6 167.7(3) . . . . ?
C4 N3 C35 C36 63.7(3) . . . . ?
C4 C3 N4 C22 -75.8(4) . . . . ?
C5 N3 C35 C36 -56.5(3) . . . . ?
C5 C6 N2 C7 -78.5(4) . . . . ?
C5 C6 N2 C42 158.7(3) . . . . ?
C6 N2 C7 C8 161.6(3) . . . . ?
C6 C5 N3 C35 -71.4(4) . . . . ?
C7 C8 N1 C9 153.6(3) . . . . ?
C8 C7 N2 C42 -75.2(4) . . . . ?
C9 P1 C10 C11 67.3(3) . . . . ?
C9 P1 C10 C15 -119.2(3) . . . . ?
C9 P1 C16 C17 -121.6(3) . . . . ?
C9 P1 C16 C21 54.7(3) . . . . ?
C10 P1 C16 C17 129.7(3) . . . . ?
C10 P1 C16 C21 -54.0(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C15 C14 C13 2.3(5) . . . . ?
C11 C10 P1 C16 179.6(3) . . . . ?
C11 C10 C15 C14 -1.3(5) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C12 C11 C10 C15 0.2(5) . . . . ?
C12 C13 C14 C15 -2.4(5) . . . . ?
C15 C10 P1 C16 -6.9(4) . . . . ?
C16 C17 C18 C19 -2.2(6) . . . . ?
C16 C21 C20 C19 -0.2(5) . . . . ?
C17 C16 C21 C20 0.5(5) . . . . ?
C17 C18 C19 C20 2.4(7) . . . . ?
C18 C17 C16 C21 0.8(6) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C22 P3 C23 C24 -137.6(3) . . . . ?
C22 P3 C23 C28 46.5(3) . . . . ?
C22 P3 C29A C34A 101.8(3) . . . . ?
C22 P3 C29A C30A -78.9(4) . . . . ?
C22 P3 C29B C34B 136.0(10) . . . . ?
C22 P3 C29B C30B -47.1(9) . . . . ?
C23 P3 C29A C34A -139.0(4) . . . . ?
C23 P3 C29A C30A 40.3(4) . . . . ?
C23 P3 C29B C34B -101.8(9) . . . . ?
C23 P3 C29B C30B 75.0(8) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
C23 C28 C27 C26 1.2(6) . . . . ?
C24 C23 P3 C29A 106.7(4) . . . . ?
C24 C23 P3 C29B 96.8(7) . . . . ?
C24 C23 C28 C27 -0.5(6) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C24 C23 C28 -0.7(7) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C28 C23 P3 C29A -69.2(5) . . . . ?
C28 C23 P3 C29B -79.1(7) . . . . ?
C35 C36 C37 C38 178.3(4) . . . . ?
C35 C36 C41 C40 -178.4(4) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C36 C41 C40 C39 -0.5(5) . . . . ?
C37 C36 C41 C40 1.6(5) . . . . ?
C37 C38 C39 C40 0.4(6) . . . . ?
C38 C37 C36 C41 -1.8(5) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C42 P2 C43 C44 -155.5(2) . . . . ?
C42 P2 C43 C48 26.1(2) . . . . ?
C42 P2 C49 C54 125.4(3) . . . . ?
C42 P2 C49 C50 -55.3(3) . . . . ?
C43 P2 C49 C54 -114.4(2) . . . . ?
C43 P2 C49 C50 64.9(3) . . . . ?
C43 C44 C45 C46 -0.0(4) . . . . ?
C43 C48 C47 C46 0.0(4) . . . . ?
C44 C43 P2 C49 85.9(2) . . . . ?
C44 C43 C48 C47 -0.0(3) . . . . ?
C44 C45 C46 C47 0.0(4) . . . . ?
C45 C44 C43 C48 0.0(4) . . . . ?
C45 C46 C47 C48 -0.0(3) . . . . ?
C48 C43 P2 C49 -92.5(3) . . . . ?
C49 C54 C53 C52 0.0(4) . . . . ?
C49 C50 C51 C52 -0.0(4) . . . . ?
C54 C49 C50 C51 0.0(3) . . . . ?
C54 C53 C52 C51 -0.0(4) . . . . ?
C53 C54 C49 C50 -0.0(4) . . . . ?
C53 C52 C51 C50 0.0(3) . . . . ?
C29A P3 C29B C34B 141(4) . . . . ?
C29A P3 C29B C30B -42(4) . . . . ?
C29A C34A C33A C32A -0.0(6) . . . . ?
C29A C30A C31A C32A -0.0(6) . . . . ?
C34A C29A P3 C29B -73(3) . . . . ?
C34A C29A C30A C31A 0.0(4) . . . . ?
C34A C33A C32A C31A 0.0(6) . . . . ?
C33A C34A C29A C30A 0.0(6) . . . . ?
C33A C32A C31A C30A 0.0(4) . . . . ?
C30A C29A P3 C29B 106(3) . . . . ?
C29B C34B C33B C32B -0.0(14) . . . . ?
C29B C30B C31B C32B 0.0(19) . . . . ?
C34B C29B C30B C31B -0.0(14) . . . . ?
C34B C33B C32B C31B 0.0(19) . . . . ?
C33B C34B C29B C30B 0.0(14) . . . . ?
C33B C32B C31B C30B -0.0(14) . . . . ?

_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 0.199 0.000 0.000 521.1 160.3 '4 Et2O'
2 -0.934 0.500 0.500 521.1 160.3 '4 Et2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.698
_oxdiff_exptl_absorpt_empirical_full_min 0.660
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
P3 C29A 1 1
P3 C29B 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.7986 0.0030 0.0030

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Co1 P3 0.004000 -0.002699 0.001782 -0.000907
Co1 P2 0.004000 -0.000825 -0.006390 -0.001499
Co1 O3 0.004000 0.000605 -0.002164 -0.003095
Co1 O2 0.004000 0.002106 0.004095 -0.000229
Co1 N1 0.004000 -0.002781 -0.000069 -0.001826
Co1 N4 0.004000 -0.000284 0.002990 -0.001902
Co1 N3 0.004000 -0.000868 -0.000479 -0.000350
Co1 N2 0.004000 -0.002624 0.001996 -0.003904
Co1 C1 0.004000 -0.000251 -0.002686 -0.001502
Co1 C2 0.004000 -0.001053 0.001823 -0.001780
Co1 C3 0.004000 0.001160 -0.002846 -0.000349
Co1 C4 0.004000 -0.001846 -0.003350 0.001298
Co1 C5 0.004000 -0.001972 0.000781 -0.000540
Co1 C6 0.004000 -0.002343 -0.000840 -0.001838
Co1 C7 0.004000 0.001512 0.000985 -0.003637
Co1 C8 0.004000 -0.003371 -0.002192 -0.003256
Co1 C9 0.004000 -0.001738 -0.001317 0.001133
Co1 C22 0.004000 -0.005074 0.000809 -0.005064
Co1 C35 0.004000 -0.002521 -0.001105 -0.003928
Co1 C42 0.004000 -0.007797 0.004286 -0.004842
P1 O1 0.004000 -0.000724 0.001307 0.001183
P1 N1 0.004000 0.000857 0.005614 -0.000208
P1 C9 0.004000 0.000453 0.002028 -0.001587
P1 C10 0.004000 0.002341 -0.000215 -0.000820
P1 C11 0.004000 -0.000858 -0.001050 -0.004862
P1 C15 0.004000 0.001587 -0.001553 -0.000622
P1 C16 0.004000 -0.000522 -0.004476 0.000237
P1 C17 0.004000 -0.004512 -0.004809 -0.003962
P1 C21 0.004000 0.003782 -0.008776 -0.002577
P3 O3 0.004000 -0.006795 -0.001320 -0.000331
P3 N4 0.004000 0.005923 0.001147 0.000679
P3 C22 0.004000 0.004544 0.002845 -0.002916
P3 C23 0.004000 -0.003982 0.000870 -0.000231
P3 C24 0.004000 -0.005652 0.004347 -0.007916
P3 C28 0.004000 -0.015833 -0.002414 -0.004863
P3 C29A 0.004000 -0.004310 0.003162 0.001217
P3 C34A 0.004000 -0.021275 -0.005146 -0.000051
P3 C30A 0.004000 0.005570 -0.000984 -0.004928
P3 C29B 0.004000 -0.002864 0.000595 0.001357
P3 C34B 0.004000 -0.001717 0.002000 -0.000632
P3 C30B 0.004000 0.004316 -0.000532 -0.005214
P2 O2 0.004000 0.006781 0.009072 -0.011490
P2 N2 0.004000 -0.005107 -0.006401 -0.000743
P2 C42 0.004000 -0.004640 -0.002171 -0.005669
P2 C43 0.004000 0.009262 -0.005575 -0.004054
P2 C44 0.004000 0.015877 0.002332 -0.011681
P2 C48 0.004000 -0.000585 -0.016987 -0.007286
P2 C49 0.004000 0.003992 0.003211 -0.000424
P2 C54 0.004000 0.007637 0.005737 -0.007439
P2 C50 0.004000 0.005120 0.004508 -0.002098
O1 C9 0.004000 -0.003781 0.003422 0.001292
O1 C10 0.004000 -0.004122 -0.002832 0.004615
O1 C16 0.004000 0.011885 -0.011972 -0.002768
O3 O2 0.004000 -0.009048 0.008541 -0.003671
O3 N1 0.004000 -0.000469 0.012657 0.009618
O3 N4 0.004000 0.004160 0.003351 0.003237
O3 N3 0.004000 0.002055 -0.014835 0.012925
O3 N2 0.004000 -0.003739 -0.000086 -0.001263
O3 C22 0.004000 0.002900 0.005369 -0.002386
O3 C23 0.004000 -0.023391 0.001383 0.003387
O3 C29A 0.004000 -0.000350 0.003883 0.001082
O3 C29B 0.004000 -0.000149 0.002654 0.002459
O2 N1 0.004000 -0.011848 0.022670 0.012604
O2 N4 0.004000 0.007481 0.009932 -0.000138
O2 N3 0.004000 -0.021785 -0.020759 0.015304
O2 N2 0.004000 -0.010061 -0.017032 0.006727
O2 C42 0.004000 -0.009747 -0.011761 0.003872
O2 C43 0.004000 0.018990 -0.014249 0.007839
O2 C49 0.004000 0.000059 0.011632 -0.003384
N1 N4 0.004000 0.001971 -0.001757 -0.001350
N1 N3 0.004000 -0.002026 0.000619 -0.000221
N1 N2 0.004000 -0.002151 0.000065 -0.000817
N1 C1 0.004000 -0.002153 0.001637 0.002073
N1 C2 0.004000 0.002803 -0.002848 0.000111
N1 C7 0.004000 0.000388 0.001397 -0.003773
N1 C8 0.004000 0.000976 -0.000180 0.000737
N1 C9 0.004000 0.001225 -0.001292 -0.001369
N4 N3 0.004000 0.000100 0.000620 -0.002603
N4 N2 0.004000 -0.003938 0.004313 -0.002618
N4 C1 0.004000 0.003813 0.000999 -0.000591
N4 C2 0.004000 0.000377 0.000332 0.000804
N4 C3 0.004000 0.003660 -0.000591 0.000107
N4 C4 0.004000 0.004104 -0.000412 -0.000972
N4 C22 0.004000 0.001225 0.001186 -0.001740
N3 N2 0.004000 -0.001247 0.002601 0.001701
N3 C3 0.004000 0.001964 -0.000873 0.001337
N3 C4 0.004000 -0.000929 0.002513 -0.000200
N3 C5 0.004000 0.000997 -0.000954 0.000310
N3 C6 0.004000 0.000935 -0.001310 -0.002797
N3 C35 0.004000 -0.001619 -0.000931 0.002475
N3 C36 0.004000 -0.006499 -0.004850 -0.001642
N2 C5 0.004000 -0.001197 0.002350 -0.005375
N2 C6 0.004000 -0.007276 -0.000169 -0.002505
N2 C7 0.004000 -0.000638 -0.003333 0.000851
N2 C8 0.004000 -0.000912 0.000140 -0.004865
N2 C42 0.004000 -0.002916 0.001443 -0.000238
C1 C2 0.004000 0.004664 -0.002277 0.000948
C1 C8 0.004000 0.007542 0.004320 0.001040
C1 C9 0.004000 0.005152 -0.002951 -0.000165
C2 C3 0.004000 0.001517 0.005562 0.000137
C2 C22 0.004000 0.004008 -0.005543 0.001382
C3 C4 0.004000 0.003689 0.001221 -0.001059
C3 C22 0.004000 0.006150 0.001847 -0.001285
C4 C5 0.004000 0.003905 -0.002122 0.002374
C4 C35 0.004000 0.006010 -0.001104 0.004566
C5 C6 0.004000 0.001117 -0.002571 -0.003735
C5 C35 0.004000 -0.001703 0.003474 0.000826
C6 C7 0.004000 -0.004341 -0.001830 -0.003023
C6 C42 0.004000 -0.010369 -0.001051 0.002610
C7 C8 0.004000 0.000154 0.002439 0.000629
C7 C42 0.004000 -0.008795 0.003564 -0.000766
C8 C9 0.004000 -0.000388 -0.002095 -0.001046
C9 C10 0.004000 -0.001600 -0.001908 -0.002255
C9 C16 0.004000 0.002081 -0.001234 0.002308
C10 C11 0.004000 0.000245 0.002888 0.002763
C10 C12 0.004000 -0.004008 0.002868 0.002708
C10 C14 0.004000 0.000748 -0.001503 -0.002155
C10 C15 0.004000 0.002318 -0.005466 0.002850
C10 C16 0.004000 0.003396 0.001403 0.005364
C11 C12 0.004000 -0.004081 0.002101 -0.000138
C11 C13 0.004000 -0.003539 0.001094 0.000230
C11 C15 0.004000 -0.002232 -0.007484 0.001870
C12 C13 0.004000 -0.006945 0.000300 0.000259
C12 C14 0.004000 -0.007452 -0.001716 -0.004160
C13 C14 0.004000 -0.002139 0.001250 0.001488
C13 C15 0.004000 0.004077 0.003750 0.004761
C14 C15 0.004000 0.002165 0.000984 0.002321
C16 C17 0.004000 0.001892 0.001948 0.000489
C16 C18 0.004000 -0.000250 0.002858 -0.001833
C16 C20 0.004000 0.008099 -0.006134 -0.001868
C16 C21 0.004000 0.003269 -0.003613 0.000345
C17 C18 0.004000 -0.001716 -0.008472 0.001775
C17 C19 0.004000 0.016731 -0.011252 -0.002377
C17 C21 0.004000 0.013345 -0.006936 0.002626
C18 C19 0.004000 0.011090 -0.007265 0.002253
C18 C20 0.004000 0.025332 -0.015093 0.000657
C19 C20 0.004000 0.010566 -0.007051 -0.005487
C19 C21 0.004000 0.008938 -0.003926 0.005197
C20 C21 0.004000 0.003884 -0.004900 0.002277
C22 C23 0.004000 0.008070 0.004621 0.000886
C22 C29A 0.004000 -0.002419 -0.000773 0.008182
C22 C29B 0.004000 -0.000333 -0.003230 0.007428
C23 C24 0.004000 0.006719 0.004369 0.000815
C23 C25 0.004000 0.004827 0.005338 -0.003594
C23 C27 0.004000 -0.024056 -0.003829 -0.004754
C23 C28 0.004000 -0.009389 -0.000900 -0.005053
C23 C29A 0.004000 -0.003848 0.000505 0.002866
C23 C29B 0.004000 -0.003798 -0.000581 -0.001060
C24 C25 0.004000 -0.010089 0.003855 0.002632
C24 C26 0.004000 -0.031669 0.003374 -0.005891
C24 C28 0.004000 -0.017038 0.017092 -0.001339
C25 C26 0.004000 -0.015821 -0.001057 0.000691
C25 C27 0.004000 -0.029897 0.012796 0.005247
C26 C27 0.004000 0.015177 -0.002268 -0.001311
C26 C28 0.004000 0.012009 -0.010664 0.001091
C27 C28 0.004000 -0.000637 -0.002144 -0.004954
C35 C36 0.004000 -0.001529 -0.000240 -0.003088
C35 C37 0.004000 0.000715 -0.005739 -0.004972
C35 C41 0.004000 -0.009219 -0.003309 -0.005358
C36 C37 0.004000 0.000623 0.000611 0.000086
C36 C38 0.004000 -0.004708 0.000137 -0.003689
C36 C40 0.004000 -0.005568 -0.004361 -0.001779
C36 C41 0.004000 -0.002906 -0.001872 -0.000555
C37 C38 0.004000 -0.000039 -0.001877 0.001467
C37 C39 0.004000 0.008230 -0.004262 0.000459
C37 C41 0.004000 0.008666 -0.003096 0.000275
C38 C39 0.004000 0.010026 -0.002021 -0.002342
C38 C40 0.004000 0.015723 -0.010220 -0.000376
C39 C40 0.004000 -0.001049 -0.013611 0.000105
C39 C41 0.004000 -0.009126 -0.012918 0.003930
C40 C41 0.004000 -0.007508 -0.004899 0.001902
C42 C43 0.004000 -0.005015 0.004422 -0.005614
C42 C49 0.004000 -0.012988 0.006204 -0.000111
C43 C44 0.004000 -0.003765 0.002111 0.000083
C43 C45 0.004000 0.003707 0.004374 -0.012389
C43 C47 0.004000 -0.002020 -0.018383 -0.009089
C43 C48 0.004000 -0.011829 -0.014240 0.003197
C43 C49 0.004000 0.014948 0.009283 0.002120
C44 C45 0.004000 -0.001045 -0.007619 -0.002936
C44 C46 0.004000 -0.009576 -0.025859 -0.009364
C44 C48 0.004000 -0.028504 -0.025740 -0.002502
C45 C46 0.004000 -0.009583 -0.015297 0.000333
C45 C47 0.004000 -0.027101 -0.028841 -0.003801
C46 C47 0.004000 -0.013604 -0.003754 -0.004096
C46 C48 0.004000 -0.001924 -0.003050 0.010295
C47 C48 0.004000 0.005686 0.001528 0.006145
C49 C54 0.004000 -0.005628 0.000472 -0.001268
C49 C53 0.004000 -0.009051 -0.001622 -0.009845
C49 C51 0.004000 0.011275 0.017232 -0.006589
C49 C50 0.004000 -0.010718 0.005486 0.000101
C54 C53 0.004000 0.009464 -0.000125 0.001727
C54 C52 0.004000 0.022477 0.022631 -0.003385
C54 C50 0.004000 -0.030968 0.004423 -0.000859
C53 C52 0.004000 -0.015778 0.011473 0.004953
C53 C51 0.004000 -0.042957 0.002476 0.000023
C52 C51 0.004000 -0.017824 -0.006017 -0.007132
C52 C50 0.004000 -0.017344 -0.001875 0.004485
C51 C50 0.004000 -0.002491 -0.000627 0.000548
C29A C34A 0.004000 -0.010053 -0.007487 -0.001231
C29A C33A 0.004000 -0.014172 -0.012544 -0.005913
C29A C31A 0.004000 0.006324 0.005006 -0.004679
C29A C30A 0.004000 -0.001977 0.000804 -0.000492
C29A C29B 0.004000 -0.000205 -0.000795 -0.000670
C34A C33A 0.004000 -0.001898 -0.000736 0.001539
C34A C32A 0.004000 0.004471 0.010864 0.002575
C34A C30A 0.004000 -0.007360 0.015255 -0.000490
C33A C32A 0.004000 -0.000875 0.007641 -0.001447
C33A C31A 0.004000 -0.003751 0.016557 -0.007585
C32A C31A 0.004000 -0.000823 0.007587 -0.006659
C32A C30A 0.004000 -0.004059 0.012385 -0.002195
C31A C30A 0.004000 0.002054 0.001232 -0.000643
C29B C34B 0.004000 0.002027 0.002864 -0.005611
C29B C33B 0.004000 0.005663 0.006294 -0.005865
C29B C31B 0.004000 -0.001406 -0.004020 -0.002833
C29B C30B 0.004000 -0.002798 0.001966 -0.003634
C34B C33B 0.004000 -0.001197 -0.000806 -0.000184
C34B C32B 0.004000 -0.001211 -0.000667 -0.002600
C34B C30B 0.004000 0.004231 0.004703 -0.003361
C33B C32B 0.004000 0.002478 0.004618 -0.000525
C33B C31B 0.004000 0.007091 0.005537 -0.003612
C32B C31B 0.004000 0.002599 -0.000649 -0.001415
C32B C30B 0.004000 0.006026 -0.007257 0.000060
C31B C30B 0.004000 0.001919 -0.000228 -0.001724
O4 O5 0.004000 -0.029545 0.051415 -0.002973
O4 O6 0.004000 0.006000 -0.006894 0.006150
O4 N5 0.004000 -0.010717 0.004898 0.005457
O5 O6 0.004000 -0.005357 0.016352 -0.001622
O5 N5 0.004000 -0.001132 -0.016574 -0.001974
O6 N5 0.004000 0.002167 -0.003228 0.002283
O7 O8 0.004000 -0.009191 -0.022572 0.029962
O7 O9 0.004000 -0.015110 0.086847 0.017327
O7 N6 0.004000 -0.017418 0.014575 0.010419
O8 O9 0.004000 0.025293 0.003324 -0.024322
O8 N6 0.004000 0.004815 0.006272 0.001300
O9 N6 0.004000 -0.005489 -0.020503 0.006624

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C43 0.0100
C44 0.0100
C45 0.0100
C46 0.0100
C47 0.0100
C48 0.0100
O7 0.0200
O8 0.0200
O9 0.0200
N6 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C30A C30B 0.0100
####################################################################### 
# 
# 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_2025rk_cubnnodpphmecn_auto
_database_code_depnum_ccdc_archive 'CCDC 2516148'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H43 Cu2 N7 O14 P2'
_chemical_formula_sum            'C39 H43 Cu2 N7 O14 P2'
_chemical_formula_weight         1022.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu N O P C H'
_chemical_oxdiff_usercomment     'CSD: YOHBOO'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.01010(10)
_cell_length_b                   17.9328(2)
_cell_length_c                   24.3639(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.3010(10)
_cell_angle_gamma                90
_cell_volume                     4361.23(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37949
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      33.5440
_cell_measurement_theta_min      2.0290
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.96a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            71809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.420
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  37.00   0.50    1.00    --   17.09 -71.00 124.00  146
  2  ω    -62.00 -22.00   0.50    1.00    --   17.09 -19.00   0.00   80
  3  ω    -62.00 -22.00   0.50    1.00    --   17.09 -19.00 -30.00   80
  4  ω      3.00  56.00   0.50    1.00    --   17.09  57.00-120.00  106
  5  ω      3.00  56.00   0.50    1.00    --   17.09  57.00 -30.00  106
  6  ω      3.00  34.00   0.50    1.00    --   17.09  57.00  60.00   62
  7  ω    -41.00  18.00   0.50    1.00    --  -18.50  77.00 -30.00  118
  8  ω    -39.00  30.00   0.50    1.00    --  -18.50  71.00-104.00  138
  9  ω     16.00  62.00   0.50    1.00    --  -18.50  19.00-180.00   92
 10  ω    -62.00  -4.00   0.50    1.00    --  -18.50 -57.00  60.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193402000
_diffrn_orient_matrix_UB_12      -0.0310996000
_diffrn_orient_matrix_UB_13      0.0155554000
_diffrn_orient_matrix_UB_21      -0.0566815000
_diffrn_orient_matrix_UB_22      -0.0055235000
_diffrn_orient_matrix_UB_23      -0.0188314000
_diffrn_orient_matrix_UB_31      0.0383540000
_diffrn_orient_matrix_UB_32      -0.0238070000
_diffrn_orient_matrix_UB_33      -0.0159451000
_diffrn_oxdiff_ac3_digest_hkl    0109f8983bc123f0b08dac23132f39c5d6622e
_diffrn_oxdiff_digest_hkl        
;
4387229ed26704889583dcb9ed47c83f7033bd
;
_diffrn_oxdiff_digest_od_ed      
;

;
_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                12481
_reflns_number_total             15301
_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 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_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         0.696
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         15301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.055
_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)+(0.0419P)²+1.9416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0878
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C38(H38A,H38B), C39(H39A,H39B), C14(H14A,H14B), C23(H23A,
 H23B), C15(H15A,H15B), C25(H25A,H25B), C16(H16A,H16B), C24(H24A,H24B)
1.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C33(H33), C5(H5), C37(H37), C1(H1), C12(H12), C19(H19), C11(H11),
 C31(H31), C2(H2), C4(H4), C34(H34), C20(H20), C29(H29), C27(H27), C36(H36),
 C30(H30), C22(H22), C10(H10), C35(H35), C3(H3), C8(H8), C21(H21), C28(H28),
 C9(H9)
;
_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
Cu1 Cu 0.36834(2) 0.24646(2) 0.56533(2) 0.01329(4) Uani 1 1 d . . . . .
Cu2 Cu 0.66541(2) 0.14034(2) 0.36455(2) 0.01818(4) Uani 1 1 d . . . . .
P1 P 0.43967(3) 0.35692(2) 0.65300(2) 0.01345(6) Uani 1 1 d . . . . .
P2 P 0.15448(3) 0.30620(2) 0.48718(2) 0.01548(7) Uani 1 1 d . . . . .
O1 O 0.49213(9) 0.31877(5) 0.60325(4) 0.01499(17) Uani 1 1 d . . . . .
O2 O 0.27646(10) 0.32928(5) 0.52394(4) 0.01672(18) Uani 1 1 d . . . . .
O5 O 0.64210(10) 0.21453(6) 0.42414(4) 0.0224(2) Uani 1 1 d . . . . .
O7 O 0.89884(11) 0.14639(6) 0.40856(5) 0.0241(2) Uani 1 1 d . . . . .
O6 O 0.73671(11) 0.06933(6) 0.42149(5) 0.0261(2) Uani 1 1 d . . . . .
O14 O 0.55781(11) 0.20246(7) 0.31316(5) 0.0286(2) Uani 1 1 d . . . . .
O4 O 0.45154(12) 0.15592(7) 0.41837(5) 0.0283(2) Uani 1 1 d . . . . .
O9 O 0.72083(12) 0.07605(7) 0.30446(5) 0.0303(2) Uani 1 1 d . . . . .
O12 O 0.75390(11) 0.25191(6) 0.30576(5) 0.0253(2) Uani 1 1 d . . . . .
O11 O 0.52738(12) 0.03299(6) 0.32447(5) 0.0283(2) Uani 1 1 d . . . . .
N7 N 0.63336(12) 0.24686(6) 0.28998(5) 0.0173(2) Uani 1 1 d . . . . .
O3 O 0.48465(12) 0.24893(6) 0.47527(5) 0.0274(2) Uani 1 1 d . . . . .
O13 O 0.58223(13) 0.28749(7) 0.25191(5) 0.0322(3) Uani 1 1 d . . . . .
O8 O 0.92069(13) 0.06504(7) 0.47491(5) 0.0371(3) Uani 1 1 d . . . . .
N2 N 0.46862(12) 0.15569(6) 0.59767(5) 0.0170(2) Uani 1 1 d . . . . .
N1 N 0.26160(11) 0.24234(6) 0.64354(5) 0.0152(2) Uani 1 1 d . . . . .
N3 N 0.22251(12) 0.17446(6) 0.53641(5) 0.0165(2) Uani 1 1 d . . . . .
N5 N 0.85600(13) 0.09356(7) 0.43598(5) 0.0226(2) Uani 1 1 d . . . . .
O10 O 0.63680(16) -0.02228(7) 0.26254(6) 0.0446(4) Uani 1 1 d . . . . .
N4 N 0.52331(12) 0.20640(7) 0.43967(5) 0.0205(2) Uani 1 1 d . . . . .
N6 N 0.62533(15) 0.02731(7) 0.29648(6) 0.0269(3) Uani 1 1 d . . . . .
C7 C 0.55579(14) 0.34612(8) 0.71183(6) 0.0187(2) Uani 1 1 d . . . . .
C13 C 0.27578(13) 0.31713(7) 0.66729(5) 0.0161(2) Uani 1 1 d . . . . .
H13A H 0.268580 0.314548 0.707545 0.019 Uiso 1 1 calc R U . . .
H13B H 0.202970 0.349610 0.651268 0.019 Uiso 1 1 calc R U . . .
C26 C 0.15640(14) 0.34155(8) 0.41851(6) 0.0194(3) Uani 1 1 d . . . . .
C38 C 0.12250(14) 0.16264(8) 0.57865(6) 0.0195(3) Uani 1 1 d . . . . .
H38A H 0.141496 0.114342 0.597322 0.023 Uiso 1 1 calc R U . . .
H38B H 0.031698 0.159564 0.559665 0.023 Uiso 1 1 calc R U . . .
C32 C 0.00587(14) 0.34101(8) 0.51498(6) 0.0185(2) Uani 1 1 d . . . . .
C39 C 0.12373(13) 0.22428(8) 0.62209(6) 0.0179(2) Uani 1 1 d . . . . .
H39A H 0.080576 0.269542 0.605644 0.021 Uiso 1 1 calc R U . . .
H39B H 0.071347 0.207930 0.652813 0.021 Uiso 1 1 calc R U . . .
C14 C 0.32924(14) 0.18246(7) 0.67703(6) 0.0179(2) Uani 1 1 d . . . . .
H14A H 0.272872 0.137052 0.674430 0.021 Uiso 1 1 calc R U . . .
H14B H 0.338069 0.198237 0.716069 0.021 Uiso 1 1 calc R U . . .
C23 C 0.39325(15) 0.08731(7) 0.57786(6) 0.0205(3) Uani 1 1 d . . . . .
H23A H 0.340740 0.068048 0.607667 0.025 Uiso 1 1 calc R U . . .
H23B H 0.457730 0.048180 0.568726 0.025 Uiso 1 1 calc R U . . .
C6 C 0.40964(13) 0.45343(7) 0.63942(6) 0.0164(2) Uani 1 1 d . . . . .
C17 C 0.71205(14) 0.10727(8) 0.60885(6) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.46810(14) 0.16367(7) 0.65867(5) 0.0169(2) Uani 1 1 d . . . . .
H15A H 0.531605 0.203550 0.671246 0.020 Uiso 1 1 calc R U . . .
H15B H 0.499547 0.116516 0.676383 0.020 Uiso 1 1 calc R U . . .
C25 C 0.15963(14) 0.20434(7) 0.48365(5) 0.0175(2) Uani 1 1 d . . . . .
H25A H 0.067603 0.184407 0.477027 0.021 Uiso 1 1 calc R U . . .
H25B H 0.212099 0.188586 0.452797 0.021 Uiso 1 1 calc R U . . .
C18 C 0.78648(15) 0.12986(8) 0.65652(7) 0.0230(3) Uani 1 1 d . . . . .
H18 H 0.768915 0.176975 0.672292 0.028 Uiso 1 1 calc R U . . .
C33 C -0.11945(14) 0.30632(8) 0.50740(6) 0.0217(3) Uani 1 1 d . . . . .
H33 H -0.129687 0.261569 0.486637 0.026 Uiso 1 1 calc R U . . .
C5 C 0.36564(16) 0.49956(8) 0.68048(7) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.358073 0.480771 0.716576 0.028 Uiso 1 1 calc R U . . .
C37 C 0.02033(15) 0.40746(8) 0.54506(6) 0.0236(3) Uani 1 1 d . . . . .
H37 H 0.105268 0.431177 0.549841 0.028 Uiso 1 1 calc R U . . .
C1 C 0.42120(15) 0.48061(8) 0.58635(6) 0.0215(3) Uani 1 1 d . . . . .
H1 H 0.449141 0.448693 0.558271 0.026 Uiso 1 1 calc R U . . .
C12 C 0.51689(16) 0.33639(9) 0.76470(6) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.424583 0.337102 0.771341 0.029 Uiso 1 1 calc R U . . .
C16 C 0.60961(14) 0.15854(8) 0.57976(6) 0.0206(3) Uani 1 1 d . . . . .
H16A H 0.642499 0.210382 0.584473 0.025 Uiso 1 1 calc R U . . .
H16B H 0.605792 0.147115 0.539919 0.025 Uiso 1 1 calc R U . . .
C19 C 0.88577(16) 0.08466(9) 0.68130(7) 0.0266(3) Uani 1 1 d . . . . .
H19 H 0.935104 0.100643 0.714022 0.032 Uiso 1 1 calc R U . . .
C11 C 0.61361(17) 0.32556(10) 0.80815(6) 0.0293(3) Uani 1 1 d . . . . .
H11 H 0.586925 0.318724 0.844419 0.035 Uiso 1 1 calc R U . . .
C24 C 0.29917(15) 0.10392(7) 0.52734(6) 0.0198(3) Uani 1 1 d . . . . .
H24A H 0.351489 0.109631 0.494685 0.024 Uiso 1 1 calc R U . . .
H24B H 0.235905 0.061941 0.520437 0.024 Uiso 1 1 calc R U . . .
C31 C 0.03889(15) 0.34666(9) 0.38405(6) 0.0258(3) Uani 1 1 d . . . . .
H31 H -0.043758 0.330088 0.396507 0.031 Uiso 1 1 calc R U . . .
C2 C 0.39119(16) 0.55523(9) 0.57505(7) 0.0274(3) Uani 1 1 d . . . . .
H2 H 0.401209 0.574697 0.539326 0.033 Uiso 1 1 calc R U . . .
C4 C 0.33294(17) 0.57333(9) 0.66807(8) 0.0297(3) Uani 1 1 d . . . . .
H4 H 0.300967 0.604793 0.695589 0.036 Uiso 1 1 calc R U . . .
C34 C -0.22874(16) 0.33805(9) 0.53058(7) 0.0269(3) Uani 1 1 d . . . . .
H34 H -0.314058 0.314759 0.525784 0.032 Uiso 1 1 calc R U . . .
C20 C 0.91314(18) 0.01610(9) 0.65836(8) 0.0343(4) Uani 1 1 d . . . . .
H20 H 0.981556 -0.014902 0.675094 0.041 Uiso 1 1 calc R U . . .
C29 C 0.16320(19) 0.40080(11) 0.31348(7) 0.0353(4) Uani 1 1 d . . . . .
H29 H 0.165518 0.421418 0.277649 0.042 Uiso 1 1 calc R U . . .
C27 C 0.27710(17) 0.36578(11) 0.39997(7) 0.0331(4) Uani 1 1 d . . . . .
H27 H 0.357353 0.361888 0.423204 0.040 Uiso 1 1 calc R U . . .
C36 C -0.09016(17) 0.43868(10) 0.56794(7) 0.0287(3) Uani 1 1 d . . . . .
H36 H -0.081015 0.483723 0.588404 0.034 Uiso 1 1 calc R U . . .
C30 C 0.04329(17) 0.37606(11) 0.33152(7) 0.0320(4) Uani 1 1 d . . . . .
H30 H -0.036409 0.379177 0.307874 0.038 Uiso 1 1 calc R U . . .
C22 C 0.74061(19) 0.03852(10) 0.58633(7) 0.0331(4) Uani 1 1 d . . . . .
H22 H 0.691397 0.022299 0.553644 0.040 Uiso 1 1 calc R U . . .
C10 C 0.74596(19) 0.32470(14) 0.79898(7) 0.0427(5) Uani 1 1 d . . . . .
H10 H 0.811334 0.318924 0.829009 0.051 Uiso 1 1 calc R U . . .
C35 C -0.21381(17) 0.40347(10) 0.56063(7) 0.0295(3) Uani 1 1 d . . . . .
H35 H -0.289095 0.424533 0.576449 0.035 Uiso 1 1 calc R U . . .
C3 C 0.34678(17) 0.60118(9) 0.61573(8) 0.0298(3) Uani 1 1 d . . . . .
H3 H 0.325794 0.651868 0.607691 0.036 Uiso 1 1 calc R U . . .
C8 C 0.69093(18) 0.34259(14) 0.70234(7) 0.0426(5) Uani 1 1 d . . . . .
H8 H 0.718137 0.347286 0.665978 0.051 Uiso 1 1 calc R U . . .
C21 C 0.8402(2) -0.00678(11) 0.61099(9) 0.0436(5) Uani 1 1 d . . . . .
H21 H 0.858325 -0.053811 0.595200 0.052 Uiso 1 1 calc R U . . .
C28 C 0.28035(19) 0.39560(13) 0.34762(8) 0.0422(5) Uani 1 1 d . . . . .
H28 H 0.362706 0.412485 0.335080 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7858(2) 0.33219(18) 0.74609(9) 0.0570(7) Uani 1 1 d . . . . .
H9 H 0.878199 0.330211 0.739757 0.068 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
Cu1 O1 1.9745(9) . ?
Cu1 O2 1.9823(9) . ?
Cu1 O3 2.5602(11) . ?
Cu1 N2 2.0395(11) . ?
Cu1 N1 2.2548(12) . ?
Cu1 N3 2.0348(11) . ?
Cu2 O5 1.9958(11) . ?
Cu2 O6 1.9765(11) . ?
Cu2 O14 1.9408(11) . ?
Cu2 O9 1.9755(12) . ?
P1 O1 1.5194(10) . ?
P1 C7 1.7870(14) . ?
P1 C13 1.8459(13) . ?
P1 C6 1.7834(13) . ?
P2 O2 1.5167(10) . ?
P2 C26 1.7905(14) . ?
P2 C32 1.7922(15) . ?
P2 C25 1.8296(14) . ?
O5 N4 1.2829(16) . ?
O7 N5 1.2533(16) . ?
O6 N5 1.2947(16) . ?
O14 N7 1.2606(16) . ?
O4 N4 1.2447(17) . ?
O9 N6 1.2991(17) . ?
O12 N7 1.2420(16) . ?
O11 N6 1.2398(18) . ?
N7 O13 1.2576(16) . ?
O3 N4 1.2385(16) . ?
O8 N5 1.2199(16) . ?
N2 C23 1.5004(17) . ?
N2 C15 1.4935(17) . ?
N2 C16 1.5091(18) . ?
N1 C13 1.4634(17) . ?
N1 C39 1.4746(17) . ?
N1 C14 1.4812(17) . ?
N3 C38 1.5037(18) . ?
N3 C25 1.4879(17) . ?
N3 C24 1.5044(18) . ?
O10 N6 1.2254(18) . ?
C7 C12 1.384(2) . ?
C7 C8 1.391(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C26 C31 1.396(2) . ?
C26 C27 1.391(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.5298(19) . ?
C32 C33 1.400(2) . ?
C32 C37 1.401(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5293(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(2) . ?
C6 C5 1.395(2) . ?
C6 C1 1.3947(19) . ?
C17 C18 1.392(2) . ?
C17 C16 1.5134(19) . ?
C17 C22 1.388(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.385(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(2) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.360(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C30 1.388(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C29 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(2) . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.388(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(3) . ?
C35 H35 0.9500 . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C9 H9 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
O1 Cu1 O2 89.83(4) . . ?
O1 Cu1 O3 94.58(4) . . ?
O1 Cu1 N2 94.01(4) . . ?
O1 Cu1 N1 86.94(4) . . ?
O1 Cu1 N3 170.93(4) . . ?
O2 Cu1 O3 76.97(4) . . ?
O2 Cu1 N2 172.17(4) . . ?
O2 Cu1 N1 102.90(4) . . ?
O2 Cu1 N3 90.33(4) . . ?
N2 Cu1 O3 95.89(4) . . ?
N2 Cu1 N1 84.14(4) . . ?
N1 Cu1 O3 178.47(4) . . ?
N3 Cu1 O3 94.29(4) . . ?
N3 Cu1 N2 86.95(5) . . ?
N3 Cu1 N1 84.19(4) . . ?
O6 Cu2 O5 88.55(5) . . ?
O14 Cu2 O5 89.84(5) . . ?
O14 Cu2 O6 167.50(5) . . ?
O14 Cu2 O9 91.71(5) . . ?
O9 Cu2 O5 169.37(5) . . ?
O9 Cu2 O6 92.15(5) . . ?
O1 P1 C7 110.37(6) . . ?
O1 P1 C13 109.97(6) . . ?
O1 P1 C6 110.65(6) . . ?
C7 P1 C13 109.92(6) . . ?
C6 P1 C7 110.15(6) . . ?
C6 P1 C13 105.68(6) . . ?
O2 P2 C26 112.99(6) . . ?
O2 P2 C32 109.64(6) . . ?
O2 P2 C25 106.02(6) . . ?
C26 P2 C32 107.29(6) . . ?
C26 P2 C25 107.90(6) . . ?
C32 P2 C25 113.11(7) . . ?
P1 O1 Cu1 115.26(5) . . ?
P2 O2 Cu1 114.72(5) . . ?
N4 O5 Cu2 107.47(8) . . ?
N5 O6 Cu2 104.62(8) . . ?
N7 O14 Cu2 109.21(9) . . ?
N6 O9 Cu2 105.02(9) . . ?
O12 N7 O14 120.59(12) . . ?
O12 N7 O13 121.21(12) . . ?
O13 N7 O14 118.15(12) . . ?
N4 O3 Cu1 140.86(9) . . ?
C23 N2 Cu1 107.88(8) . . ?
C23 N2 C16 113.16(11) . . ?
C15 N2 Cu1 105.64(8) . . ?
C15 N2 C23 111.06(10) . . ?
C15 N2 C16 110.96(11) . . ?
C16 N2 Cu1 107.76(8) . . ?
C13 N1 Cu1 105.42(8) . . ?
C13 N1 C39 113.69(11) . . ?
C13 N1 C14 114.83(10) . . ?
C39 N1 Cu1 101.41(8) . . ?
C39 N1 C14 114.39(10) . . ?
C14 N1 Cu1 105.26(8) . . ?
C38 N3 Cu1 110.46(8) . . ?
C38 N3 C24 110.80(11) . . ?
C25 N3 Cu1 108.46(8) . . ?
C25 N3 C38 112.45(11) . . ?
C25 N3 C24 111.30(10) . . ?
C24 N3 Cu1 102.93(8) . . ?
O7 N5 O6 116.99(12) . . ?
O8 N5 O7 123.26(13) . . ?
O8 N5 O6 119.75(13) . . ?
O4 N4 O5 118.58(12) . . ?
O3 N4 O5 118.80(12) . . ?
O3 N4 O4 122.62(13) . . ?
O11 N6 O9 117.76(13) . . ?
O10 N6 O9 118.95(14) . . ?
O10 N6 O11 123.28(14) . . ?
C12 C7 P1 123.27(11) . . ?
C12 C7 C8 119.59(14) . . ?
C8 C7 P1 116.99(11) . . ?
P1 C13 H13A 109.7 . . ?
P1 C13 H13B 109.7 . . ?
N1 C13 P1 109.94(9) . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C31 C26 P2 121.17(11) . . ?
C27 C26 P2 118.99(11) . . ?
C27 C26 C31 119.83(14) . . ?
N3 C38 H38A 108.8 . . ?
N3 C38 H38B 108.8 . . ?
N3 C38 C39 113.60(11) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C33 C32 P2 123.80(11) . . ?
C33 C32 C37 120.22(14) . . ?
C37 C32 P2 115.97(11) . . ?
N1 C39 C38 111.26(11) . . ?
N1 C39 H39A 109.4 . . ?
N1 C39 H39B 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
N1 C14 C15 112.74(11) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
N2 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
N2 C23 C24 111.46(11) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C5 C6 P1 120.03(11) . . ?
C5 C6 C1 120.69(13) . . ?
C1 C6 P1 119.11(11) . . ?
C18 C17 C16 121.02(13) . . ?
C22 C17 C18 118.37(14) . . ?
C22 C17 C16 120.45(14) . . ?
N2 C15 C14 112.53(11) . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
P2 C25 H25A 109.8 . . ?
P2 C25 H25B 109.8 . . ?
N3 C25 P2 109.30(8) . . ?
N3 C25 H25A 109.8 . . ?
N3 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.98(14) . . ?
C19 C18 H18 119.5 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.29(15) . . ?
C34 C33 H33 120.4 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.34(15) . . ?
C4 C5 H5 120.3 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.83(14) . . ?
C36 C37 H37 120.1 . . ?
C6 C1 H1 120.4 . . ?
C2 C1 C6 119.13(14) . . ?
C2 C1 H1 120.4 . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.77(14) . . ?
C11 C12 H12 120.1 . . ?
N2 C16 C17 117.35(11) . . ?
N2 C16 H16A 108.0 . . ?
N2 C16 H16B 108.0 . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.01(15) . . ?
C20 C19 H19 120.0 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.44(15) . . ?
C10 C11 H11 119.8 . . ?
N3 C24 C23 109.71(11) . . ?
N3 C24 H24A 109.7 . . ?
N3 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.73(14) . . ?
C30 C31 H31 120.1 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.31(15) . . ?
C3 C2 H2 119.8 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.32(15) . . ?
C3 C4 H4 119.8 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.30(15) . . ?
C35 C34 H34 119.8 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.50(15) . . ?
C21 C20 H20 120.2 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.16(15) . . ?
C28 C29 H29 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.03(15) . . ?
C28 C27 H27 120.0 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.52(16) . . ?
C35 C36 H36 120.2 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.23(15) . . ?
C29 C30 H30 119.9 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.76(16) . . ?
C21 C22 H22 119.6 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.27(16) . . ?
C9 C10 H10 119.9 . . ?
C34 C35 C36 120.83(15) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.18(14) . . ?
C4 C3 H3 119.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.81(17) . . ?
C9 C8 H8 120.1 . . ?
C20 C21 C22 120.37(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.01(17) . . ?
C27 C28 H28 120.0 . . ?
C10 C9 C8 120.05(18) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 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
Cu1 O3 N4 O5 -132.28(13) . . . . ?
Cu1 O3 N4 O4 47.6(2) . . . . ?
Cu1 N2 C23 C24 18.96(13) . . . . ?
Cu1 N2 C15 C14 47.76(12) . . . . ?
Cu1 N2 C16 C17 166.44(10) . . . . ?
Cu1 N1 C13 P1 -34.49(10) . . . . ?
Cu1 N1 C39 C38 44.37(11) . . . . ?
Cu1 N1 C14 C15 19.17(12) . . . . ?
Cu1 N3 C38 C39 20.06(14) . . . . ?
Cu1 N3 C25 P2 -35.10(10) . . . . ?
Cu1 N3 C24 C23 47.86(12) . . . . ?
Cu2 O5 N4 O4 2.79(15) . . . . ?
Cu2 O5 N4 O3 -177.32(10) . . . . ?
Cu2 O6 N5 O7 -7.11(15) . . . . ?
Cu2 O6 N5 O8 172.65(13) . . . . ?
Cu2 O14 N7 O12 -8.15(16) . . . . ?
Cu2 O14 N7 O13 174.30(10) . . . . ?
Cu2 O9 N6 O11 2.24(16) . . . . ?
Cu2 O9 N6 O10 -176.78(13) . . . . ?
P1 C7 C12 C11 177.59(13) . . . . ?
P1 C7 C8 C9 -178.2(2) . . . . ?
P1 C6 C5 C4 -175.16(12) . . . . ?
P1 C6 C1 C2 176.81(12) . . . . ?
P2 C26 C31 C30 178.39(14) . . . . ?
P2 C26 C27 C28 -177.91(16) . . . . ?
P2 C32 C33 C34 -179.78(11) . . . . ?
P2 C32 C37 C36 179.73(12) . . . . ?
O1 P1 C7 C12 -143.83(12) . . . . ?
O1 P1 C7 C8 31.82(16) . . . . ?
O1 P1 C13 N1 22.63(11) . . . . ?
O1 P1 C6 C5 -177.67(11) . . . . ?
O1 P1 C6 C1 7.01(13) . . . . ?
O2 P2 C26 C31 -159.92(12) . . . . ?
O2 P2 C26 C27 18.61(16) . . . . ?
O2 P2 C32 C33 -151.21(11) . . . . ?
O2 P2 C32 C37 29.73(12) . . . . ?
O2 P2 C25 N3 31.59(11) . . . . ?
N2 C23 C24 N3 -46.05(15) . . . . ?
N1 C14 C15 N2 -46.06(15) . . . . ?
N3 C38 C39 N1 -46.58(15) . . . . ?
C7 P1 O1 Cu1 126.41(6) . . . . ?
C7 P1 C13 N1 -99.08(10) . . . . ?
C7 P1 C6 C5 -55.36(13) . . . . ?
C7 P1 C6 C1 129.32(11) . . . . ?
C7 C12 C11 C10 0.2(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C13 P1 O1 Cu1 4.97(8) . . . . ?
C13 P1 C7 C12 -22.35(15) . . . . ?
C13 P1 C7 C8 153.30(14) . . . . ?
C13 P1 C6 C5 63.32(13) . . . . ?
C13 P1 C6 C1 -112.00(12) . . . . ?
C13 N1 C39 C38 157.01(11) . . . . ?
C13 N1 C14 C15 -96.30(13) . . . . ?
C26 P2 O2 Cu1 -130.23(7) . . . . ?
C26 P2 C32 C33 85.74(13) . . . . ?
C26 P2 C32 C37 -93.32(12) . . . . ?
C26 P2 C25 N3 152.90(9) . . . . ?
C26 C31 C30 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C38 N3 C25 P2 87.36(11) . . . . ?
C38 N3 C24 C23 -70.23(14) . . . . ?
C32 P2 O2 Cu1 110.16(7) . . . . ?
C32 P2 C26 C31 -38.97(15) . . . . ?
C32 P2 C26 C27 139.57(14) . . . . ?
C32 P2 C25 N3 -88.59(10) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C32 C37 C36 C35 0.0(2) . . . . ?
C39 N1 C13 P1 -144.69(9) . . . . ?
C39 N1 C14 C15 129.60(12) . . . . ?
C14 N1 C13 P1 80.89(12) . . . . ?
C14 N1 C39 C38 -68.37(14) . . . . ?
C23 N2 C15 C14 -68.94(14) . . . . ?
C23 N2 C16 C17 -74.38(16) . . . . ?
C6 P1 O1 Cu1 -111.41(6) . . . . ?
C6 P1 C7 C12 93.70(14) . . . . ?
C6 P1 C7 C8 -90.65(15) . . . . ?
C6 P1 C13 N1 142.09(9) . . . . ?
C6 C5 C4 C3 -1.4(3) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C17 C22 C21 C20 -0.3(3) . . . . ?
C15 N2 C23 C24 134.28(12) . . . . ?
C15 N2 C16 C17 51.23(16) . . . . ?
C25 P2 O2 Cu1 -12.26(8) . . . . ?
C25 P2 C26 C31 83.21(14) . . . . ?
C25 P2 C26 C27 -98.26(14) . . . . ?
C25 P2 C32 C33 -33.12(14) . . . . ?
C25 P2 C32 C37 147.82(11) . . . . ?
C25 N3 C38 C39 -101.26(13) . . . . ?
C25 N3 C24 C23 163.85(11) . . . . ?
C18 C17 C16 N2 -88.90(17) . . . . ?
C18 C17 C22 C21 0.5(3) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C33 C32 C37 C36 0.6(2) . . . . ?
C33 C34 C35 C36 0.3(2) . . . . ?
C5 C6 C1 C2 1.5(2) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C37 C32 C33 C34 -0.8(2) . . . . ?
C37 C36 C35 C34 -0.4(2) . . . . ?
C1 C6 C5 C4 0.1(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C12 C7 C8 C9 -2.4(3) . . . . ?
C12 C11 C10 C9 -2.1(3) . . . . ?
C16 N2 C23 C24 -100.16(13) . . . . ?
C16 N2 C15 C14 164.28(11) . . . . ?
C16 C17 C18 C19 -176.13(14) . . . . ?
C16 C17 C22 C21 176.01(18) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C11 C10 C9 C8 1.7(4) . . . . ?
C24 N3 C38 C39 133.47(12) . . . . ?
C24 N3 C25 P2 -147.64(9) . . . . ?
C31 C26 C27 C28 0.6(3) . . . . ?
C27 C26 C31 C30 -0.1(3) . . . . ?
C30 C29 C28 C27 -0.2(3) . . . . ?
C22 C17 C18 C19 -0.6(2) . . . . ?
C22 C17 C16 N2 95.71(18) . . . . ?
C8 C7 C12 C11 2.1(2) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?

_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.829
####################################################################### 
# 
# 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_2024rk_ksexp1pink_auto
_database_code_depnum_ccdc_archive 'CCDC 2516152'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_2024rk_ksexp1pink_auto 
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.27 Note
RESPONSE: Possibly effected by beam stop
;
_vrf_PLAT934_2024rk_ksexp1pink_auto 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          5 Check
RESPONSE: Possibly effected by beam stop
;
# Added during the CSD deposition process: Monday 15 December 2025 11:01 PM
# end Validation Reply Form

_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co N P O H C B'
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'

_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                   16.13080(10)
_cell_length_b                   18.2809(2)
_cell_length_c                   18.4056(2)
_cell_angle_alpha                117.7140(10)
_cell_angle_beta                 106.0810(10)
_cell_angle_gamma                97.3950(10)
_cell_volume                     4400.22(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    66882
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.9100
_cell_measurement_theta_min      2.2710
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.905
_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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_oxdiff_ac3_digest_hkl    0165a5534b1fc54c66bde2b9adfd8f2e559d9b
_diffrn_oxdiff_digest_hkl        
;
43d28a18433246cdf02cd5b83b074447e1f416
;
_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                22502
_reflns_number_total             29045
_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 1.171.43.141a (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)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         29045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0492
_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)+(0.0866P)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
_refine_special_details          ?
_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)
;
_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 0.30532(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 . . . . .


_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 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_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_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) . . . . ?

_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
####################################################################### 
# 
# 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_2024rk_auto
_database_code_depnum_ccdc_archive 'CCDC 2516150'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H48 N3 O3 P3 Zn, 2(C24 H20 B), C4 H10 O'
_chemical_formula_sum            'C97 H98 B2 N3 O4 P3 Zn'
_chemical_formula_weight         1549.68
_chemical_melting_point          ?
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'
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'
Zn Zn 0.2839 1.4301 '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                   16.1174(2)
_cell_length_b                   18.4228(2)
_cell_length_c                   18.4245(2)
_cell_angle_alpha                118.0920(10)
_cell_angle_beta                 106.1320(10)
_cell_angle_gamma                97.1690(10)
_cell_volume                     4420.25(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45185
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.9870
_cell_measurement_theta_min      2.2390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86766
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.928
_diffrn_reflns_theta_min         2.174
_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 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  23.00   0.50    3.58    --   13.07 -53.00-128.00  166
  2  ω    -60.00  23.00   0.50    3.58    --   13.07 -53.00-128.00  166
  3  ω      3.00  87.00   0.50    3.58    --   13.07  53.00  16.00  168
  4  ω      2.00  56.00   0.50    3.58    --   13.07  57.00 120.00  108
  5  ω    -65.00 -22.00   0.50    3.58    --   13.07 -19.00 150.00   86
  6  ω     -6.00  43.00   0.50    3.58    --   13.07 -99.00-120.00   98
  7  ω    -24.00  33.00   0.50    3.58    --   13.07 -77.00   0.00  114
  8  ω     -4.00  30.00   0.50    3.58    --   13.07  71.00  81.83   68
  9  ω     -6.00  43.00   0.50    3.58    --   13.07 -99.00 120.00   98
 10  ω     -4.00  30.00   0.50    3.58    --   13.07  71.00 172.59   68
 11  ω    -65.00 -22.00   0.50    3.58    --   13.07 -19.00 120.00   86
 12  ω    -48.00  -4.00   0.50    3.58    --  -14.48 105.00 136.90   88
 13  ω    -59.00 -17.00   0.50    3.58    --  -14.48 126.00  -8.39   84
 14  ω    -62.00  -3.00   0.50    3.58    --  -14.48 -57.00 150.00  118
 15  ω    -47.00  -3.00   0.50    3.58    --  -14.48 104.00  31.89   88
 16  ω    -42.00   5.00   0.50    3.58    --  -14.48  93.00-129.07   94
 17  ω    -88.00  -8.00   0.50    3.58    --  -14.48 -53.00-128.00  160
;
_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      -0.0232903000
_diffrn_orient_matrix_UB_12      -0.0161302000
_diffrn_orient_matrix_UB_13      -0.0458833000
_diffrn_orient_matrix_UB_21      -0.0303522000
_diffrn_orient_matrix_UB_22      0.0243054000
_diffrn_orient_matrix_UB_23      0.0105414000
_diffrn_orient_matrix_UB_31      0.0290709000
_diffrn_orient_matrix_UB_32      0.0352756000
_diffrn_orient_matrix_UB_33      0.0042956000
_diffrn_oxdiff_ac3_digest_hkl    018b27d0c0d3a9d96dead362298a276e3c5d5f
_diffrn_oxdiff_digest_hkl        
;
43cff372bc7ac76c9d11cdc8606b22ce806e89
;
_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                22096
_reflns_number_total             29283
_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 1.171.43.141a (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)'
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         29283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.014
_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)+(0.0592P)²+2.9307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1337
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O4(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C96(0.5) H96A(0.5)
 H96B(0.5) C94(0.5) H94A(0.5) H94B(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5)
 O5(0.5) C98(0.5) H98A(0.5) H98B(0.5) C100(0.5) H10A(0.5) H10B(0.5) C101(0.5)
 H10C(0.5) H10D(0.5) H10E(0.5) C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C14(H14A,H14B), C31(H31A,H31B), C15(H15A,
 H15B), C29(H29A,H29B), C45(H45A,H45B), C44(H44A,H44B), C30(H30A,H30B),
 C96(H96A,H96B), C94(H94A,H94B), C98(H98A,H98B), C100(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C87(H87), C86(H86), C65(H65), C85(H85), C89(H89), C79(H79), C78(H78),
 C22(H22), C80(H80), C66(H66), C83(H83), C84(H84), C24(H24), C63(H63), C62(H62),
  C93(H93), C6(H6), C53(H53), C8(H8), C12(H12), C90(H90), C18(H18), C73(H73),
 C2(H2), C4(H4), C5(H5), C28(H28), C21(H21), C61(H61), C91(H91), C3(H3),
 C92(H92), C19(H19), C9(H9), C43(H43), C20(H20), C67(H67), C10(H10), C68(H68),
 C54(H54), C75(H75), C72(H72), C69(H69), C59(H59), C51(H51), C33(H33), C11(H11),
  C25(H25), C60(H60), C57(H57), C47(H47), C55(H55), C56(H56), C39(H39),
 C27(H27), C37(H37), C70(H70), C34(H34), C71(H71), C26(H26), C50(H50), C42(H42),
  C35(H35), C48(H48), C49(H49), C36(H36), C41(H41), C40(H40)
2.c Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C95(H95A,H95B,H95C), C101(H10C,H10D,H10E), C99(H99A,H99B,
 H99C)
;
_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
Zn1 Zn 0.30824(2) 0.30853(2) 0.24558(2) 0.01585(5) Uani 1 1 d . . . . .
P2 P 0.20359(3) 0.43488(3) 0.31567(3) 0.01596(8) Uani 1 1 d . . . . .
P1 P 0.45222(3) 0.37431(3) 0.19564(3) 0.01740(8) Uani 1 1 d . . . . .
P3 P 0.35146(3) 0.21209(3) 0.34182(3) 0.01908(8) Uani 1 1 d . . . . .
O2 O 0.29341(7) 0.42900(7) 0.30684(7) 0.0176(2) Uani 1 1 d . . . . .
O3 O 0.33828(8) 0.29691(8) 0.35628(8) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.43898(7) 0.34255(8) 0.25511(8) 0.0193(2) Uani 1 1 d . . . . .
N3 N 0.28625(9) 0.16824(9) 0.16946(9) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.15846(9) 0.26321(9) 0.19918(9) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.27141(9) 0.28916(9) 0.11196(9) 0.0177(3) Uani 1 1 d . . . . .
C81 C 0.07032(10) 0.98237(10) 0.90440(10) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.51610(11) 0.32169(11) 0.13308(11) 0.0212(3) Uani 1 1 d . . . . .
C87 C 0.10854(11) 0.71262(11) 0.74137(11) 0.0208(3) Uani 1 1 d . . . . .
H87 H 0.153113 0.713552 0.788330 0.025 Uiso 1 1 calc R U . . .
C17 C 0.21753(11) 0.49773(11) 0.42997(10) 0.0185(3) Uani 1 1 d . . . . .
C86 C 0.05388(12) 0.63291(11) 0.66530(12) 0.0234(3) Uani 1 1 d . . . . .
H86 H 0.061843 0.581134 0.661404 0.028 Uiso 1 1 calc R U . . .
C65 C 0.75562(12) 0.75002(12) 0.12680(11) 0.0232(3) Uani 1 1 d . . . . .
H65 H 0.804951 0.761139 0.111026 0.028 Uiso 1 1 calc R U . . .
C23 C 0.14837(11) 0.48403(11) 0.26135(11) 0.0191(3) Uani 1 1 d . . . . .
C85 C -0.01188(12) 0.62898(11) 0.59552(12) 0.0246(3) Uani 1 1 d . . . . .
H85 H -0.048823 0.574902 0.543384 0.030 Uiso 1 1 calc R U . . .
C89 C 0.28701(12) 0.92123(11) 0.99645(11) 0.0221(3) Uani 1 1 d . . . . .
H89 H 0.334441 0.949794 0.989162 0.027 Uiso 1 1 calc R U . . .
C79 C 0.02096(11) 1.07982(11) 0.86195(12) 0.0233(3) Uani 1 1 d . . . . .
H79 H -0.012310 1.119658 0.865617 0.028 Uiso 1 1 calc R U . . .
C13 C 0.33961(10) 0.35560(11) 0.11850(11) 0.0185(3) Uani 1 1 d . . . . .
H13A H 0.323371 0.410035 0.140141 0.022 Uiso 1 1 calc R U . . .
H13B H 0.340675 0.336533 0.058848 0.022 Uiso 1 1 calc R U . . .
C58 C 0.81368(11) 0.58645(12) 0.19040(12) 0.0218(3) Uani 1 1 d . . . . .
C82 C 0.10033(11) 0.79154(11) 0.75131(11) 0.0192(3) Uani 1 1 d . . . . .
C78 C 0.07120(12) 1.06060(12) 0.80906(12) 0.0250(3) Uani 1 1 d . . . . .
H78 H 0.072509 1.087517 0.776129 0.030 Uiso 1 1 calc R U . . .
C88 C 0.20031(11) 0.88147(10) 0.92819(11) 0.0188(3) Uani 1 1 d . . . . .
C22 C 0.17103(11) 0.55793(11) 0.45890(11) 0.0209(3) Uani 1 1 d . . . . .
H22 H 0.128210 0.564656 0.417016 0.025 Uiso 1 1 calc R U . . .
C80 C 0.02012(11) 1.03979(11) 0.90948(11) 0.0207(3) Uani 1 1 d . . . . .
H80 H -0.014645 1.051476 0.945488 0.025 Uiso 1 1 calc R U . . .
C1 C 0.50927(10) 0.48825(11) 0.25734(11) 0.0190(3) Uani 1 1 d . . . . .
C66 C 0.70723(12) 0.80979(12) 0.14801(12) 0.0258(3) Uani 1 1 d . . . . .
H66 H 0.724248 0.860315 0.146741 0.031 Uiso 1 1 calc R U . . .
C77 C 0.11987(12) 1.00206(11) 0.80375(12) 0.0219(3) Uani 1 1 d . . . . .
C16 C 0.13386(11) 0.32569(11) 0.26990(11) 0.0191(3) Uani 1 1 d . . . . .
H16A H 0.143392 0.313100 0.317721 0.023 Uiso 1 1 calc R U . . .
H16B H 0.069052 0.320789 0.245174 0.023 Uiso 1 1 calc R U . . .
C83 C 0.03196(12) 0.78487(11) 0.67962(11) 0.0226(3) Uani 1 1 d . . . . .
H83 H 0.022690 0.836236 0.683343 0.027 Uiso 1 1 calc R U . . .
C84 C -0.02283(12) 0.70535(12) 0.60310(12) 0.0252(3) Uani 1 1 d . . . . .
H84 H -0.067927 0.703644 0.555914 0.030 Uiso 1 1 calc R U . . .
C24 C 0.05496(12) 0.47176(13) 0.23721(12) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.018849 0.431820 0.243420 0.031 Uiso 1 1 calc R U . . .
C14 C 0.18126(10) 0.30379(11) 0.09113(11) 0.0190(3) Uani 1 1 d . . . . .
H14A H 0.154768 0.284122 0.027224 0.023 Uiso 1 1 calc R U . . .
H14B H 0.188985 0.366349 0.126443 0.023 Uiso 1 1 calc R U . . .
C63 C 0.78096(12) 0.50640(12) 0.17951(12) 0.0240(3) Uani 1 1 d . . . . .
H63 H 0.742737 0.459289 0.121484 0.029 Uiso 1 1 calc R U . . .
C62 C 0.80182(13) 0.49252(13) 0.24978(13) 0.0278(4) Uani 1 1 d . . . . .
H62 H 0.778281 0.436716 0.238566 0.033 Uiso 1 1 calc R U . . .
C31 C 0.34795(12) 0.14842(11) 0.22845(11) 0.0215(3) Uani 1 1 d . . . . .
H31A H 0.409529 0.161878 0.228797 0.026 Uiso 1 1 calc R U . . .
H31B H 0.326837 0.086159 0.205991 0.026 Uiso 1 1 calc R U . . .
C93 C 0.13459(12) 0.84001(12) 0.94427(12) 0.0237(3) Uani 1 1 d . . . . .
H93 H 0.075088 0.810982 0.899543 0.028 Uiso 1 1 calc R U . . .
C38 C 0.26854(12) 0.15540(12) 0.35982(12) 0.0252(3) Uani 1 1 d . . . . .
C74 C 0.26184(11) 0.90627(11) 0.81599(11) 0.0202(3) Uani 1 1 d . . . . .
C6 C 0.59007(11) 0.52152(12) 0.25442(12) 0.0247(3) Uani 1 1 d . . . . .
H6 H 0.616197 0.483653 0.218078 0.030 Uiso 1 1 calc R U . . .
C53 C 0.64543(12) 0.49941(13) -0.04513(13) 0.0277(4) Uani 1 1 d . . . . .
H53 H 0.619106 0.545127 -0.027829 0.033 Uiso 1 1 calc R U . . .
C8 C 0.52060(13) 0.33256(13) 0.06408(12) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.483463 0.361508 0.045184 0.033 Uiso 1 1 calc R U . . .
C15 C 0.11615(11) 0.25551(11) 0.11189(11) 0.0204(3) Uani 1 1 d . . . . .
H15A H 0.063663 0.278279 0.111910 0.024 Uiso 1 1 calc R U . . .
H15B H 0.093145 0.193693 0.063932 0.024 Uiso 1 1 calc R U . . .
C12 C 0.56866(12) 0.27656(12) 0.15893(12) 0.0245(3) Uani 1 1 d . . . . .
H12 H 0.564969 0.268111 0.205118 0.029 Uiso 1 1 calc R U . . .
C90 C 0.30610(13) 0.92029(12) 1.07483(12) 0.0274(4) Uani 1 1 d . . . . .
H90 H 0.365778 0.947760 1.119279 0.033 Uiso 1 1 calc R U . . .
C18 C 0.28013(13) 0.48755(13) 0.49139(12) 0.0289(4) Uani 1 1 d . . . . .
H18 H 0.311887 0.446627 0.471989 0.035 Uiso 1 1 calc R U . . .
C29 C 0.13972(11) 0.17834(11) 0.19115(11) 0.0212(3) Uani 1 1 d . . . . .
H29A H 0.073701 0.148673 0.160593 0.025 Uiso 1 1 calc R U . . .
H29B H 0.159505 0.187202 0.251398 0.025 Uiso 1 1 calc R U . . .
C64 C 0.73475(11) 0.67464(12) 0.12776(12) 0.0229(3) Uani 1 1 d . . . . .
C73 C 0.32553(12) 0.98855(12) 0.86696(12) 0.0253(3) Uani 1 1 d . . . . .
H73 H 0.315002 1.033499 0.913789 0.030 Uiso 1 1 calc R U . . .
C2 C 0.47176(12) 0.54434(12) 0.31170(12) 0.0246(3) Uani 1 1 d . . . . .
H2 H 0.417949 0.521934 0.315682 0.030 Uiso 1 1 calc R U . . .
C52 C 0.73152(11) 0.51250(12) 0.01251(12) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.59325(13) 0.66512(13) 0.35597(12) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.621447 0.725692 0.388902 0.036 Uiso 1 1 calc R U . . .
C45 C 0.26737(11) 0.19908(11) 0.04829(11) 0.0209(3) Uani 1 1 d . . . . .
H45A H 0.297252 0.200178 0.008427 0.025 Uiso 1 1 calc R U . . .
H45B H 0.203113 0.164295 0.010844 0.025 Uiso 1 1 calc R U . . .
C32 C 0.46048(11) 0.22361(11) 0.41257(11) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.63230(12) 0.60986(13) 0.30456(13) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.688032 0.632403 0.303584 0.034 Uiso 1 1 calc R U . . .
C44 C 0.31269(12) 0.15495(11) 0.09414(11) 0.0217(3) Uani 1 1 d . . . . .
H44A H 0.295262 0.092321 0.050003 0.026 Uiso 1 1 calc R U . . .
H44B H 0.379315 0.178418 0.116533 0.026 Uiso 1 1 calc R U . . .
C28 C 0.20082(12) 0.54116(12) 0.25038(12) 0.0238(3) Uani 1 1 d . . . . .
H28 H 0.264081 0.549205 0.266405 0.029 Uiso 1 1 calc R U . . .
C21 C 0.18741(12) 0.60794(12) 0.54888(12) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.156135 0.649229 0.568673 0.030 Uiso 1 1 calc R U . . .
C61 C 0.85631(13) 0.55909(14) 0.33543(13) 0.0298(4) Uani 1 1 d . . . . .
H61 H 0.871522 0.549768 0.383364 0.036 Uiso 1 1 calc R U . . .
C91 C 0.23869(15) 0.87964(13) 1.08816(12) 0.0304(4) Uani 1 1 d . . . . .
H91 H 0.251494 0.879399 1.141567 0.037 Uiso 1 1 calc R U . . .
C3 C 0.51315(13) 0.63268(13) 0.35979(13) 0.0300(4) Uani 1 1 d . . . . .
H3 H 0.486729 0.670969 0.395311 0.036 Uiso 1 1 calc R U . . .
C92 C 0.15206(14) 0.83926(13) 1.02204(13) 0.0285(4) Uani 1 1 d . . . . .
H92 H 0.104883 0.811186 1.030004 0.034 Uiso 1 1 calc R U . . .
C30 C 0.18907(11) 0.12165(11) 0.13876(11) 0.0224(3) Uani 1 1 d . . . . .
H30A H 0.185278 0.070873 0.144865 0.027 Uiso 1 1 calc R U . . .
H30B H 0.158168 0.100392 0.074816 0.027 Uiso 1 1 calc R U . . .
C19 C 0.29559(15) 0.53811(15) 0.58159(13) 0.0365(5) Uani 1 1 d . . . . .
H19 H 0.338108 0.531604 0.623862 0.044 Uiso 1 1 calc R U . . .
C9 C 0.57948(13) 0.30101(13) 0.02305(13) 0.0302(4) Uani 1 1 d . . . . .
H9 H 0.583273 0.308860 -0.023460 0.036 Uiso 1 1 calc R U . . .
C43 C 0.23761(14) 0.20514(15) 0.42535(14) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.258075 0.266331 0.456098 0.039 Uiso 1 1 calc R U . . .
C20 C 0.24927(14) 0.59771(13) 0.60979(13) 0.0316(4) Uani 1 1 d . . . . .
H20 H 0.260020 0.631772 0.671308 0.038 Uiso 1 1 calc R U . . .
C67 C 0.63467(13) 0.79569(13) 0.17083(13) 0.0303(4) Uani 1 1 d . . . . .
H67 H 0.601984 0.836454 0.186042 0.036 Uiso 1 1 calc R U . . .
C10 C 0.63263(13) 0.25800(13) 0.05045(14) 0.0311(4) Uani 1 1 d . . . . .
H10 H 0.673982 0.237699 0.023469 0.037 Uiso 1 1 calc R U . . .
C68 C 0.61063(14) 0.72117(15) 0.17106(16) 0.0360(5) Uani 1 1 d . . . . .
H68 H 0.560489 0.710091 0.185850 0.043 Uiso 1 1 calc R U . . .
C54 C 0.59682(13) 0.42262(14) -0.12643(14) 0.0331(4) Uani 1 1 d . . . . .
H54 H 0.539373 0.417461 -0.163795 0.040 Uiso 1 1 calc R U . . .
C75 C 0.28158(12) 0.84382(13) 0.74752(12) 0.0288(4) Uani 1 1 d . . . . .
H75 H 0.240372 0.787081 0.710394 0.035 Uiso 1 1 calc R U . . .
C72 C 0.40343(13) 1.00756(14) 0.85229(14) 0.0326(4) Uani 1 1 d . . . . .
H72 H 0.444890 1.064185 0.888914 0.039 Uiso 1 1 calc R U . . .
C46 C 0.88767(11) 0.64341(12) 0.10361(13) 0.0252(4) Uani 1 1 d . . . . .
C69 C 0.65961(13) 0.66210(14) 0.14970(15) 0.0312(4) Uani 1 1 d . . . . .
H69 H 0.641377 0.611207 0.150002 0.037 Uiso 1 1 calc R U . . .
C59 C 0.86592(14) 0.65290(13) 0.27886(13) 0.0315(4) Uani 1 1 d . . . . .
H59 H 0.887129 0.709547 0.291164 0.038 Uiso 1 1 calc R U . . .
C51 C 0.91333(13) 0.60169(15) 0.03078(15) 0.0328(4) Uani 1 1 d . . . . .
H51 H 0.872396 0.549018 -0.020723 0.039 Uiso 1 1 calc R U . . .
C33 C 0.53355(13) 0.29070(14) 0.43736(13) 0.0306(4) Uani 1 1 d . . . . .
H33 H 0.525083 0.329460 0.417608 0.037 Uiso 1 1 calc R U . . .
C11 C 0.62618(13) 0.24428(13) 0.11656(14) 0.0302(4) Uani 1 1 d . . . . .
H11 H 0.661215 0.212689 0.133003 0.036 Uiso 1 1 calc R U . . .
C25 C 0.01572(13) 0.51833(15) 0.20425(15) 0.0350(4) Uani 1 1 d . . . . .
H25 H -0.047375 0.511127 0.188665 0.042 Uiso 1 1 calc R U . . .
C60 C 0.88821(15) 0.63993(14) 0.34953(13) 0.0346(4) Uani 1 1 d . . . . .
H60 H 0.925620 0.686894 0.407937 0.041 Uiso 1 1 calc R U . . .
C57 C 0.76403(13) 0.44059(13) -0.01694(13) 0.0289(4) Uani 1 1 d . . . . .
H57 H 0.821655 0.445373 0.019797 0.035 Uiso 1 1 calc R U . . .
C47 C 0.95076(13) 0.72256(14) 0.17427(15) 0.0325(4) Uani 1 1 d . . . . .
H47 H 0.935872 0.755776 0.224007 0.039 Uiso 1 1 calc R U . . .
C55 C 0.63162(14) 0.35389(14) -0.15306(14) 0.0341(4) Uani 1 1 d . . . . .
H55 H 0.598671 0.301330 -0.208559 0.041 Uiso 1 1 calc R U . . .
C56 C 0.71589(14) 0.36294(14) -0.09716(14) 0.0323(4) Uani 1 1 d . . . . .
H56 H 0.740462 0.315983 -0.113906 0.039 Uiso 1 1 calc R U . . .
C39 C 0.23789(15) 0.06610(14) 0.31486(14) 0.0379(5) Uani 1 1 d . . . . .
H39 H 0.258755 0.031973 0.270291 0.046 Uiso 1 1 calc R U . . .
C27 C 0.16040(14) 0.58616(14) 0.21602(15) 0.0329(4) Uani 1 1 d . . . . .
H27 H 0.195726 0.624553 0.207515 0.040 Uiso 1 1 calc R U . . .
C37 C 0.47327(14) 0.16698(13) 0.44158(14) 0.0343(4) Uani 1 1 d . . . . .
H37 H 0.423305 0.121162 0.424765 0.041 Uiso 1 1 calc R U . . .
C70 C 0.35888(15) 0.86128(15) 0.73155(15) 0.0400(5) Uani 1 1 d . . . . .
H70 H 0.369712 0.816790 0.684603 0.048 Uiso 1 1 calc R U . . .
C34 C 0.61913(13) 0.30054(16) 0.49131(15) 0.0398(5) Uani 1 1 d . . . . .
H34 H 0.669379 0.346378 0.508646 0.048 Uiso 1 1 calc R U . . .
C71 C 0.42006(14) 0.94347(16) 0.78403(15) 0.0400(5) Uani 1 1 d . . . . .
H71 H 0.472878 0.955708 0.773280 0.048 Uiso 1 1 calc R U . . .
C26 C 0.06838(15) 0.57526(16) 0.19402(16) 0.0385(5) Uani 1 1 d . . . . .
H26 H 0.041200 0.607278 0.171662 0.046 Uiso 1 1 calc R U . . .
C50 C 0.99635(15) 0.63436(17) 0.03091(17) 0.0413(5) Uani 1 1 d . . . . .
H50 H 1.010592 0.603702 -0.019922 0.050 Uiso 1 1 calc R U . . .
C42 C 0.17653(16) 0.16446(19) 0.44537(18) 0.0476(6) Uani 1 1 d . . . . .
H42 H 0.155443 0.197979 0.490002 0.057 Uiso 1 1 calc R U . . .
C35 C 0.63164(14) 0.24430(16) 0.51982(15) 0.0424(5) Uani 1 1 d . . . . .
H35 H 0.690471 0.251587 0.556657 0.051 Uiso 1 1 calc R U . . .
C48 C 1.03426(13) 0.75513(15) 0.17540(18) 0.0394(5) Uani 1 1 d . . . . .
H48 H 1.075207 0.808479 0.225859 0.047 Uiso 1 1 calc R U . . .
B2 B 0.17196(12) 0.88520(12) 0.83728(12) 0.0179(3) Uani 1 1 d . . . . .
B1 B 0.79159(13) 0.60391(13) 0.10731(13) 0.0221(4) Uani 1 1 d . . . . .
C49 C 1.05767(14) 0.71036(17) 0.10378(18) 0.0420(6) Uani 1 1 d . . . . .
H49 H 1.115035 0.731574 0.104706 0.050 Uiso 1 1 calc R U . . .
C36 C 0.55967(16) 0.17775(16) 0.49540(16) 0.0465(6) Uani 1 1 d . . . . .
H36 H 0.568813 0.139095 0.515183 0.056 Uiso 1 1 calc R U . . .
C41 C 0.14684(17) 0.0760(2) 0.4006(2) 0.0567(7) Uani 1 1 d . . . . .
H41 H 0.105571 0.048561 0.414754 0.068 Uiso 1 1 calc R U . . .
C40 C 0.17655(18) 0.02682(18) 0.33531(18) 0.0553(7) Uani 1 1 d . . . . .
H40 H 0.154917 -0.034353 0.304096 0.066 Uiso 1 1 calc R U . . .
O4 O 0.8660(3) 1.0463(3) 0.4749(3) 0.0671(12) Uani 0.5 1 d . . P . .
C97 C 0.8484(6) 0.8888(5) 0.3799(4) 0.090(3) Uani 0.5 1 d . . P . .
H97A H 0.828205 0.842993 0.317024 0.135 Uiso 0.5 1 calc R U P . .
H97B H 0.805020 0.877653 0.404329 0.135 Uiso 0.5 1 calc R U P . .
H97C H 0.908169 0.889920 0.413270 0.135 Uiso 0.5 1 calc R U P . .
C96 C 0.8547(6) 0.9804(5) 0.3881(4) 0.081(2) Uani 0.5 1 d . . P . .
H96A H 0.906415 0.996651 0.374113 0.097 Uiso 0.5 1 calc R U P . .
H96B H 0.798704 0.975107 0.343928 0.097 Uiso 0.5 1 calc R U P . .
C94 C 0.8640(6) 1.1241(5) 0.4806(6) 0.098(3) Uani 0.5 1 d . . P . .
H94A H 0.805788 1.115500 0.436726 0.118 Uiso 0.5 1 calc R U P . .
H94B H 0.913550 1.143656 0.465958 0.118 Uiso 0.5 1 calc R U P . .
C95 C 0.8747(5) 1.1930(6) 0.5742(6) 0.118(4) Uani 0.5 1 d . . P . .
H95A H 0.824567 1.174489 0.587952 0.178 Uiso 0.5 1 calc R U P . .
H95B H 0.874241 1.247478 0.577138 0.178 Uiso 0.5 1 calc R U P . .
H95C H 0.932286 1.201392 0.617675 0.178 Uiso 0.5 1 calc R U P . .
O5 O 0.4676(3) 0.9037(3) 0.3678(3) 0.0726(12) Uani 0.5 1 d . . P . .
C98 C 0.5526(5) 0.9370(4) 0.3687(5) 0.075(2) Uani 0.5 1 d . . P . .
H98A H 0.556640 0.993994 0.375391 0.090 Uiso 0.5 1 calc R U P . .
H98B H 0.556419 0.897891 0.310977 0.090 Uiso 0.5 1 calc R U P . .
C100 C 0.3935(5) 0.8922(4) 0.2995(4) 0.0678(17) Uani 0.5 1 d . . P . .
H10A H 0.394880 0.851472 0.241035 0.081 Uiso 0.5 1 calc R U P . .
H10B H 0.393548 0.947888 0.304006 0.081 Uiso 0.5 1 calc R U P . .
C101 C 0.3103(6) 0.8563(8) 0.3087(7) 0.110(3) Uani 0.5 1 d . . P . .
H10C H 0.256275 0.841311 0.257556 0.166 Uiso 0.5 1 calc R U P . .
H10D H 0.306243 0.899778 0.363773 0.166 Uiso 0.5 1 calc R U P . .
H10E H 0.314295 0.804591 0.310630 0.166 Uiso 0.5 1 calc R U P . .
C99 C 0.6295(5) 0.9463(6) 0.4411(6) 0.089(3) Uani 0.5 1 d . . P . .
H99A H 0.630842 0.889095 0.430159 0.134 Uiso 0.5 1 calc R U P . .
H99B H 0.622834 0.980170 0.497906 0.134 Uiso 0.5 1 calc R U P . .
H99C H 0.686007 0.975877 0.443485 0.134 Uiso 0.5 1 calc R U P . .
C76 C 0.12128(10) 0.96044(10) 0.85113(10) 0.0177(3) Uani 1 1 d . . . . .
H77 H 0.1529(15) 0.9902(14) 0.7698(15) 0.025(5) Uiso 1 1 d . . . . .
H81 H 0.0700(14) 0.9574(13) 0.9380(14) 0.019(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.0445(11) . ?
Zn1 O3 2.0806(12) . ?
Zn1 O1 2.0554(11) . ?
Zn1 N3 2.2032(14) . ?
Zn1 N2 2.2212(13) . ?
Zn1 N1 2.2018(14) . ?
P2 O2 1.5124(11) . ?
P2 C17 1.7893(16) . ?
P2 C23 1.7814(16) . ?
P2 C16 1.8254(17) . ?
P1 O1 1.5136(12) . ?
P1 C7 1.7846(16) . ?
P1 C13 1.8390(16) . ?
P1 C1 1.7984(17) . ?
P3 O3 1.5100(12) . ?
P3 C31 1.8310(17) . ?
P3 C38 1.7919(19) . ?
P3 C32 1.7904(17) . ?
N3 C31 1.472(2) . ?
N3 C44 1.484(2) . ?
N3 C30 1.492(2) . ?
N2 C16 1.473(2) . ?
N2 C15 1.491(2) . ?
N2 C29 1.482(2) . ?
N1 C13 1.474(2) . ?
N1 C14 1.489(2) . ?
N1 C45 1.494(2) . ?
C81 C80 1.395(2) . ?
C81 C76 1.400(2) . ?
C81 H81 0.93(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.400(2) . ?
C87 H87 0.9500 . ?
C87 C86 1.396(2) . ?
C87 C82 1.406(2) . ?
C17 C22 1.396(2) . ?
C17 C18 1.395(2) . ?
C86 H86 0.9500 . ?
C86 C85 1.385(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(3) . ?
C65 C64 1.397(2) . ?
C23 C24 1.401(2) . ?
C23 C28 1.391(2) . ?
C85 H85 0.9500 . ?
C85 C84 1.386(3) . ?
C89 H89 0.9500 . ?
C89 C88 1.404(2) . ?
C89 C90 1.399(2) . ?
C79 H79 0.9500 . ?
C79 C78 1.384(3) . ?
C79 C80 1.387(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C58 C63 1.401(2) . ?
C58 C59 1.402(3) . ?
C58 B1 1.662(3) . ?
C82 C83 1.407(2) . ?
C82 B2 1.653(2) . ?
C78 H78 0.9500 . ?
C78 C77 1.394(2) . ?
C88 C93 1.407(2) . ?
C88 B2 1.646(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(2) . ?
C80 H80 0.9500 . ?
C1 C6 1.395(2) . ?
C1 C2 1.398(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(3) . ?
C77 C76 1.405(2) . ?
C77 H77 0.90(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C83 H83 0.9500 . ?
C83 C84 1.398(2) . ?
C84 H84 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.533(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.395(2) . ?
C62 H62 0.9500 . ?
C62 C61 1.380(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C93 H93 0.9500 . ?
C93 C92 1.389(2) . ?
C38 C43 1.397(3) . ?
C38 C39 1.387(3) . ?
C74 C73 1.403(2) . ?
C74 C75 1.401(2) . ?
C74 B2 1.650(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.403(2) . ?
C53 C54 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(2) . ?
C64 C69 1.405(2) . ?
C64 B1 1.645(3) . ?
C73 H73 0.9500 . ?
C73 C72 1.393(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C52 C57 1.407(3) . ?
C52 B1 1.645(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C4 C3 1.388(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.536(2) . ?
C32 C33 1.389(3) . ?
C32 C37 1.391(3) . ?
C5 H5 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(3) . ?
C61 H61 0.9500 . ?
C61 C60 1.386(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.389(3) . ?
C3 H3 0.9500 . ?
C92 H92 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.395(3) . ?
C20 H20 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(3) . ?
C75 H75 0.9500 . ?
C75 C70 1.391(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.384(3) . ?
C46 C51 1.407(3) . ?
C46 C47 1.401(3) . ?
C46 B1 1.660(3) . ?
C69 H69 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.396(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C60 H60 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.388(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(3) . ?
C56 H56 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C71 H71 0.9500 . ?
C26 H26 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.374(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.373(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(4) . ?
B2 C76 1.649(2) . ?
C49 H49 0.9500 . ?
C36 H36 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.378(4) . ?
C40 H40 0.9500 . ?
O4 C96 1.421(7) . ?
O4 C94 1.391(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C96 1.610(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.528(11) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O5 C98 1.421(8) . ?
O5 C100 1.380(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.468(10) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.507(11) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 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
O2 Zn1 O3 96.26(5) . . ?
O2 Zn1 O1 98.83(4) . . ?
O2 Zn1 N3 165.25(5) . . ?
O2 Zn1 N2 84.44(5) . . ?
O2 Zn1 N1 96.25(5) . . ?
O3 Zn1 N3 85.01(5) . . ?
O3 Zn1 N2 96.82(5) . . ?
O3 Zn1 N1 167.04(5) . . ?
O1 Zn1 O3 97.25(5) . . ?
O1 Zn1 N3 95.57(5) . . ?
O1 Zn1 N2 165.11(5) . . ?
O1 Zn1 N1 84.17(5) . . ?
N3 Zn1 N2 80.82(5) . . ?
N1 Zn1 N3 82.03(5) . . ?
N1 Zn1 N2 81.03(5) . . ?
O2 P2 C17 111.46(7) . . ?
O2 P2 C23 112.21(7) . . ?
O2 P2 C16 107.54(7) . . ?
C17 P2 C16 107.35(8) . . ?
C23 P2 C17 106.87(8) . . ?
C23 P2 C16 111.34(8) . . ?
O1 P1 C7 113.23(7) . . ?
O1 P1 C13 107.90(7) . . ?
O1 P1 C1 112.42(7) . . ?
C7 P1 C13 109.25(8) . . ?
C7 P1 C1 106.83(8) . . ?
C1 P1 C13 107.01(7) . . ?
O3 P3 C31 107.52(7) . . ?
O3 P3 C38 112.17(8) . . ?
O3 P3 C32 113.32(8) . . ?
C38 P3 C31 111.64(8) . . ?
C32 P3 C31 104.91(8) . . ?
C32 P3 C38 107.10(8) . . ?
P2 O2 Zn1 117.17(6) . . ?
P3 O3 Zn1 116.13(7) . . ?
P1 O1 Zn1 115.91(6) . . ?
C31 N3 Zn1 106.99(10) . . ?
C31 N3 C44 111.59(13) . . ?
C31 N3 C30 112.84(13) . . ?
C44 N3 Zn1 102.96(10) . . ?
C44 N3 C30 112.24(13) . . ?
C30 N3 Zn1 109.60(10) . . ?
C16 N2 Zn1 106.76(9) . . ?
C16 N2 C15 113.31(13) . . ?
C16 N2 C29 110.79(13) . . ?
C15 N2 Zn1 109.31(10) . . ?
C29 N2 Zn1 104.07(9) . . ?
C29 N2 C15 112.05(13) . . ?
C13 N1 Zn1 107.29(9) . . ?
C13 N1 C14 110.17(12) . . ?
C13 N1 C45 113.44(13) . . ?
C14 N1 Zn1 105.16(9) . . ?
C14 N1 C45 111.99(12) . . ?
C45 N1 Zn1 108.32(10) . . ?
C80 C81 C76 123.19(15) . . ?
C80 C81 H81 118.5(13) . . ?
C76 C81 H81 118.3(13) . . ?
C8 C7 P1 119.96(13) . . ?
C8 C7 C12 120.00(15) . . ?
C12 C7 P1 119.74(13) . . ?
C86 C87 H87 118.7 . . ?
C86 C87 C82 122.70(16) . . ?
C82 C87 H87 118.7 . . ?
C22 C17 P2 122.18(12) . . ?
C18 C17 P2 117.69(13) . . ?
C18 C17 C22 120.07(15) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 C87 120.30(17) . . ?
C85 C86 H86 119.9 . . ?
C66 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C64 C65 C66 122.97(16) . . ?
C24 C23 P2 120.83(13) . . ?
C28 C23 P2 118.73(12) . . ?
C28 C23 C24 120.19(15) . . ?
C86 C85 H85 120.6 . . ?
C86 C85 C84 118.80(16) . . ?
C84 C85 H85 120.6 . . ?
C88 C89 H89 118.8 . . ?
C90 C89 H89 118.8 . . ?
C90 C89 C88 122.38(17) . . ?
C78 C79 H79 120.6 . . ?
C78 C79 C80 118.72(16) . . ?
C80 C79 H79 120.6 . . ?
P1 C13 H13A 109.6 . . ?
P1 C13 H13B 109.6 . . ?
N1 C13 P1 110.07(11) . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C63 C58 C59 114.28(16) . . ?
C63 C58 B1 123.97(16) . . ?
C59 C58 B1 121.73(16) . . ?
C87 C82 C83 115.32(15) . . ?
C87 C82 B2 122.01(14) . . ?
C83 C82 B2 122.46(15) . . ?
C79 C78 H78 119.7 . . ?
C79 C78 C77 120.51(16) . . ?
C77 C78 H78 119.7 . . ?
C89 C88 C93 114.91(15) . . ?
C89 C88 B2 124.76(15) . . ?
C93 C88 B2 120.25(14) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.93(16) . . ?
C21 C22 H22 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 119.97(16) . . ?
C79 C80 H80 120.0 . . ?
C6 C1 P1 122.27(13) . . ?
C6 C1 C2 119.63(16) . . ?
C2 C1 P1 118.08(13) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.26(17) . . ?
C67 C66 H66 119.9 . . ?
C78 C77 C76 122.62(16) . . ?
C78 C77 H77 120.2(14) . . ?
C76 C77 H77 117.1(14) . . ?
P2 C16 H16A 109.7 . . ?
P2 C16 H16B 109.7 . . ?
N2 C16 P2 109.61(11) . . ?
N2 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C82 C83 H83 118.8 . . ?
C84 C83 C82 122.35(17) . . ?
C84 C83 H83 118.8 . . ?
C85 C84 C83 120.52(16) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.45(17) . . ?
C25 C24 H24 120.3 . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N1 C14 C15 111.75(13) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C58 C63 H63 118.4 . . ?
C62 C63 C58 123.16(17) . . ?
C62 C63 H63 118.4 . . ?
C63 C62 H62 119.7 . . ?
C61 C62 C63 120.62(18) . . ?
C61 C62 H62 119.7 . . ?
P3 C31 H31A 109.7 . . ?
P3 C31 H31B 109.7 . . ?
N3 C31 P3 109.95(11) . . ?
N3 C31 H31A 109.7 . . ?
N3 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C88 C93 H93 118.3 . . ?
C92 C93 C88 123.48(17) . . ?
C92 C93 H93 118.3 . . ?
C43 C38 P3 117.15(15) . . ?
C39 C38 P3 122.96(16) . . ?
C39 C38 C43 119.82(19) . . ?
C73 C74 B2 121.96(15) . . ?
C75 C74 C73 114.94(16) . . ?
C75 C74 B2 123.09(15) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.04(17) . . ?
C5 C6 H6 120.0 . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C54 C53 C52 123.06(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.94(17) . . ?
C9 C8 H8 120.0 . . ?
N2 C15 C14 113.53(12) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.47(17) . . ?
C11 C12 H12 120.3 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.56(17) . . ?
C91 C90 H90 119.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.30(17) . . ?
C19 C18 H18 120.4 . . ?
N2 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
N2 C29 C30 111.19(14) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C65 C64 C69 114.89(16) . . ?
C65 C64 B1 125.16(15) . . ?
C69 C64 B1 119.94(16) . . ?
C74 C73 H73 118.4 . . ?
C72 C73 C74 123.23(17) . . ?
C72 C73 H73 118.4 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.94(16) . . ?
C3 C2 H2 120.0 . . ?
C53 C52 C57 114.67(17) . . ?
C53 C52 B1 123.81(16) . . ?
C57 C52 B1 121.52(15) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.45(18) . . ?
C3 C4 H4 119.8 . . ?
N1 C45 H45A 108.8 . . ?
N1 C45 H45B 108.8 . . ?
N1 C45 C44 113.63(13) . . ?
H45A C45 H45B 107.7 . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C33 C32 P3 118.09(14) . . ?
C33 C32 C37 120.10(17) . . ?
C37 C32 P3 121.80(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.98(17) . . ?
C4 C5 H5 120.0 . . ?
N3 C44 C45 111.85(13) . . ?
N3 C44 H44A 109.2 . . ?
N3 C44 H44B 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.67(16) . . ?
C27 C28 H28 120.2 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.04(17) . . ?
C20 C21 H21 120.0 . . ?
C62 C61 H61 121.0 . . ?
C62 C61 C60 118.10(17) . . ?
C60 C61 H61 121.0 . . ?
C90 C91 H91 120.6 . . ?
C90 C91 C92 118.82(17) . . ?
C92 C91 H91 120.6 . . ?
C2 C3 C4 119.92(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C93 C92 C91 119.84(18) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
N3 C30 C29 112.84(13) . . ?
N3 C30 H30A 109.0 . . ?
N3 C30 H30B 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.31(18) . . ?
C20 C19 H19 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.56(18) . . ?
C10 C9 H9 120.2 . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.6(2) . . ?
C42 C43 H43 120.2 . . ?
C21 C20 C19 120.36(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.70(18) . . ?
C68 C67 H67 120.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.82(17) . . ?
C11 C10 H10 119.6 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.34(18) . . ?
C69 C68 H68 119.8 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.32(18) . . ?
C55 C54 H54 119.8 . . ?
C74 C75 H75 118.6 . . ?
C70 C75 C74 122.87(18) . . ?
C70 C75 H75 118.6 . . ?
C73 C72 H72 120.2 . . ?
C71 C72 C73 119.60(19) . . ?
C71 C72 H72 120.2 . . ?
C51 C46 B1 123.94(17) . . ?
C47 C46 C51 114.05(17) . . ?
C47 C46 B1 122.01(17) . . ?
C64 C69 H69 118.6 . . ?
C68 C69 C64 122.82(18) . . ?
C68 C69 H69 118.6 . . ?
C58 C59 H59 118.4 . . ?
C60 C59 C58 123.20(18) . . ?
C60 C59 H59 118.4 . . ?
C46 C51 H51 118.6 . . ?
C50 C51 C46 122.8(2) . . ?
C50 C51 H51 118.6 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(2) . . ?
C34 C33 H33 120.3 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.15(18) . . ?
C10 C11 H11 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.97(18) . . ?
C26 C25 H25 120.0 . . ?
C61 C60 C59 120.56(19) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C52 C57 H57 118.4 . . ?
C56 C57 C52 123.10(17) . . ?
C56 C57 H57 118.4 . . ?
C46 C47 H47 118.3 . . ?
C48 C47 C46 123.4(2) . . ?
C48 C47 H47 118.3 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.80(19) . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 120.01(19) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(2) . . ?
C40 C39 H39 120.2 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.00(18) . . ?
C26 C27 H27 120.0 . . ?
C32 C37 H37 120.1 . . ?
C32 C37 C36 119.7(2) . . ?
C36 C37 H37 120.1 . . ?
C75 C70 H70 120.0 . . ?
C71 C70 C75 120.07(19) . . ?
C71 C70 H70 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C72 C71 C70 119.29(18) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C25 C26 C27 120.70(18) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.7(2) . . ?
C49 C50 H50 119.7 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.48(19) . . ?
C36 C35 H35 119.8 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C88 B2 C82 109.88(13) . . ?
C88 B2 C74 111.04(13) . . ?
C88 B2 C76 108.57(13) . . ?
C74 B2 C82 108.62(13) . . ?
C76 B2 C82 108.51(13) . . ?
C76 B2 C74 110.19(13) . . ?
C64 B1 C58 106.86(14) . . ?
C64 B1 C52 111.07(14) . . ?
C64 B1 C46 109.94(14) . . ?
C52 B1 C58 109.37(14) . . ?
C52 B1 C46 109.56(15) . . ?
C46 B1 C58 110.01(13) . . ?
C50 C49 C48 118.60(19) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C94 O4 C96 112.1(6) . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
O4 C96 C97 111.7(5) . . ?
O4 C96 H96A 109.3 . . ?
O4 C96 H96B 109.3 . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
O4 C94 H94A 109.5 . . ?
O4 C94 H94B 109.5 . . ?
O4 C94 C95 110.8(8) . . ?
H94A C94 H94B 108.1 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C100 O5 C98 114.5(6) . . ?
O5 C98 H98A 109.1 . . ?
O5 C98 H98B 109.1 . . ?
O5 C98 C99 112.6(6) . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
O5 C100 H10A 110.3 . . ?
O5 C100 H10B 110.3 . . ?
O5 C100 C101 107.0(6) . . ?
H10A C100 H10B 108.6 . . ?
C101 C100 H10A 110.3 . . ?
C101 C100 H10B 110.3 . . ?
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 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C81 C76 C77 114.96(15) . . ?
C81 C76 B2 122.99(14) . . ?
C77 C76 B2 121.83(14) . . ?

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
Zn1 N3 C31 P3 40.23(13) . . . . ?
Zn1 N3 C44 C45 -49.24(14) . . . . ?
Zn1 N3 C30 C29 -18.73(16) . . . . ?
Zn1 N2 C16 P2 39.82(12) . . . . ?
Zn1 N2 C15 C14 -16.74(16) . . . . ?
Zn1 N2 C29 C30 -49.11(14) . . . . ?
Zn1 N1 C13 P1 37.23(12) . . . . ?
Zn1 N1 C14 C15 -47.02(14) . . . . ?
Zn1 N1 C45 C44 -15.25(16) . . . . ?
P2 C17 C22 C21 -176.97(13) . . . . ?
P2 C17 C18 C19 177.32(16) . . . . ?
P2 C23 C24 C25 172.80(16) . . . . ?
P2 C23 C28 C27 -173.95(15) . . . . ?
P1 C7 C8 C9 171.65(15) . . . . ?
P1 C7 C12 C11 -172.61(14) . . . . ?
P1 C1 C6 C5 -178.80(14) . . . . ?
P1 C1 C2 C3 -179.44(14) . . . . ?
P3 C38 C43 C42 -176.77(16) . . . . ?
P3 C38 C39 C40 177.07(18) . . . . ?
P3 C32 C33 C34 -179.20(15) . . . . ?
P3 C32 C37 C36 178.95(18) . . . . ?
O2 P2 C17 C22 137.56(13) . . . . ?
O2 P2 C17 C18 -39.76(16) . . . . ?
O2 P2 C23 C24 159.75(14) . . . . ?
O2 P2 C23 C28 -25.95(16) . . . . ?
O2 P2 C16 N2 -29.76(12) . . . . ?
O3 P3 C31 N3 -32.12(14) . . . . ?
O3 P3 C38 C43 -33.54(16) . . . . ?
O3 P3 C38 C39 149.39(16) . . . . ?
O3 P3 C32 C33 -31.71(17) . . . . ?
O3 P3 C32 C37 149.18(15) . . . . ?
O1 P1 C7 C8 168.74(14) . . . . ?
O1 P1 C7 C12 -17.50(17) . . . . ?
O1 P1 C13 N1 -20.58(13) . . . . ?
O1 P1 C1 C6 122.42(14) . . . . ?
O1 P1 C1 C2 -55.74(15) . . . . ?
N2 C29 C30 N3 47.52(18) . . . . ?
N1 C14 C15 N2 44.34(18) . . . . ?
N1 C45 C44 N3 45.66(19) . . . . ?
C7 P1 O1 Zn1 -129.95(8) . . . . ?
C7 P1 C13 N1 102.91(12) . . . . ?
C7 P1 C1 C6 -2.36(16) . . . . ?
C7 P1 C1 C2 179.47(13) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C7 C12 C11 C10 1.2(3) . . . . ?
C87 C86 C85 C84 -0.6(3) . . . . ?
C87 C82 C83 C84 -1.2(2) . . . . ?
C87 C82 B2 C88 -37.8(2) . . . . ?
C87 C82 B2 C74 83.80(18) . . . . ?
C87 C82 B2 C76 -156.41(15) . . . . ?
C17 P2 O2 Zn1 119.85(8) . . . . ?
C17 P2 C23 C24 -77.79(16) . . . . ?
C17 P2 C23 C28 96.51(15) . . . . ?
C17 P2 C16 N2 -149.80(11) . . . . ?
C17 C22 C21 C20 -0.5(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C86 C87 C82 C83 0.9(2) . . . . ?
C86 C87 C82 B2 -173.91(15) . . . . ?
C86 C85 C84 C83 0.4(3) . . . . ?
C65 C66 C67 C68 -0.8(3) . . . . ?
C65 C64 C69 C68 -1.5(3) . . . . ?
C65 C64 B1 C58 129.64(17) . . . . ?
C65 C64 B1 C52 -111.14(18) . . . . ?
C65 C64 B1 C46 10.3(2) . . . . ?
C23 P2 O2 Zn1 -120.33(8) . . . . ?
C23 P2 C17 C22 14.62(16) . . . . ?
C23 P2 C17 C18 -162.69(14) . . . . ?
C23 P2 C16 N2 93.55(12) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C23 C28 C27 C26 1.0(3) . . . . ?
C89 C88 C93 C92 1.4(2) . . . . ?
C89 C88 B2 C82 142.70(16) . . . . ?
C89 C88 B2 C74 22.5(2) . . . . ?
C89 C88 B2 C76 -98.77(18) . . . . ?
C89 C90 C91 C92 0.5(3) . . . . ?
C79 C78 C77 C76 -0.4(3) . . . . ?
C13 P1 O1 Zn1 -8.90(9) . . . . ?
C13 P1 C7 C8 48.46(17) . . . . ?
C13 P1 C7 C12 -137.78(14) . . . . ?
C13 P1 C1 C6 -119.29(14) . . . . ?
C13 P1 C1 C2 62.54(15) . . . . ?
C13 N1 C14 C15 -162.34(13) . . . . ?
C13 N1 C45 C44 103.75(16) . . . . ?
C58 C63 C62 C61 0.7(3) . . . . ?
C58 C59 C60 C61 -2.2(3) . . . . ?
C82 C87 C86 C85 -0.1(3) . . . . ?
C82 C83 C84 C85 0.6(3) . . . . ?
C82 B2 C76 C81 89.07(18) . . . . ?
C82 B2 C76 C77 -85.32(18) . . . . ?
C78 C79 C80 C81 0.9(2) . . . . ?
C78 C77 C76 C81 -0.2(2) . . . . ?
C78 C77 C76 B2 174.60(16) . . . . ?
C88 C89 C90 C91 -0.3(3) . . . . ?
C88 C93 C92 C91 -1.2(3) . . . . ?
C88 B2 C76 C81 -30.3(2) . . . . ?
C88 B2 C76 C77 155.29(15) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
C22 C21 C20 C19 0.4(3) . . . . ?
C80 C81 C76 C77 1.2(2) . . . . ?
C80 C81 C76 B2 -173.53(15) . . . . ?
C80 C79 C78 C77 0.1(3) . . . . ?
C1 P1 O1 Zn1 108.86(8) . . . . ?
C1 P1 C7 C8 -66.97(16) . . . . ?
C1 P1 C7 C12 106.79(15) . . . . ?
C1 P1 C13 N1 -141.77(11) . . . . ?
C1 C6 C5 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C66 C65 C64 C69 1.5(3) . . . . ?
C66 C65 C64 B1 -177.46(16) . . . . ?
C66 C67 C68 C69 0.8(3) . . . . ?
C16 P2 O2 Zn1 2.44(9) . . . . ?
C16 P2 C17 C22 -104.92(15) . . . . ?
C16 P2 C17 C18 77.77(15) . . . . ?
C16 P2 C23 C24 39.15(17) . . . . ?
C16 P2 C23 C28 -146.55(14) . . . . ?
C16 N2 C15 C14 102.19(16) . . . . ?
C16 N2 C29 C30 -163.50(13) . . . . ?
C83 C82 B2 C88 147.67(15) . . . . ?
C83 C82 B2 C74 -90.68(18) . . . . ?
C83 C82 B2 C76 29.1(2) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C14 N1 C13 P1 151.19(11) . . . . ?
C14 N1 C45 C44 -130.77(15) . . . . ?
C63 C58 C59 C60 3.7(3) . . . . ?
C63 C58 B1 C64 117.16(18) . . . . ?
C63 C58 B1 C52 -3.2(2) . . . . ?
C63 C58 B1 C46 -123.53(18) . . . . ?
C63 C62 C61 C60 1.0(3) . . . . ?
C62 C61 C60 C59 -0.3(3) . . . . ?
C31 P3 O3 Zn1 6.05(10) . . . . ?
C31 P3 C38 C43 -154.30(14) . . . . ?
C31 P3 C38 C39 28.63(18) . . . . ?
C31 P3 C32 C33 85.29(16) . . . . ?
C31 P3 C32 C37 -93.82(17) . . . . ?
C31 N3 C44 C45 -163.67(14) . . . . ?
C31 N3 C30 C29 100.38(16) . . . . ?
C93 C88 B2 C82 -40.7(2) . . . . ?
C93 C88 B2 C74 -160.89(15) . . . . ?
C93 C88 B2 C76 77.83(18) . . . . ?
C38 P3 O3 Zn1 -117.06(8) . . . . ?
C38 P3 C31 N3 91.32(13) . . . . ?
C38 P3 C32 C33 -155.95(15) . . . . ?
C38 P3 C32 C37 24.94(18) . . . . ?
C38 C43 C42 C41 -0.2(3) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C74 C73 C72 C71 0.5(3) . . . . ?
C74 C75 C70 C71 -0.4(4) . . . . ?
C74 B2 C76 C81 -152.13(14) . . . . ?
C74 B2 C76 C77 33.5(2) . . . . ?
C6 C1 C2 C3 2.3(3) . . . . ?
C53 C52 C57 C56 0.9(3) . . . . ?
C53 C52 B1 C58 121.27(18) . . . . ?
C53 C52 B1 C64 3.6(2) . . . . ?
C53 C52 B1 C46 -118.09(18) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C15 N2 C16 P2 -80.56(14) . . . . ?
C15 N2 C29 C30 68.88(16) . . . . ?
C12 C7 C8 C9 -2.1(3) . . . . ?
C90 C89 C88 C93 -0.6(2) . . . . ?
C90 C89 C88 B2 176.13(15) . . . . ?
C90 C91 C92 C93 0.2(3) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C29 N2 C16 P2 152.51(11) . . . . ?
C29 N2 C15 C14 -131.56(14) . . . . ?
C64 C65 C66 C67 -0.4(3) . . . . ?
C73 C74 C75 C70 0.8(3) . . . . ?
C73 C74 B2 C82 166.14(15) . . . . ?
C73 C74 B2 C88 -72.9(2) . . . . ?
C73 C74 B2 C76 47.4(2) . . . . ?
C73 C72 C71 C70 -0.2(4) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C52 C53 C54 C55 1.6(3) . . . . ?
C52 C57 C56 C55 0.6(3) . . . . ?
C45 N1 C13 P1 -82.37(14) . . . . ?
C45 N1 C14 C15 70.41(17) . . . . ?
C32 P3 O3 Zn1 121.51(8) . . . . ?
C32 P3 C31 N3 -153.03(12) . . . . ?
C32 P3 C38 C43 91.39(15) . . . . ?
C32 P3 C38 C39 -85.68(17) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C32 C37 C36 C35 0.3(4) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C44 N3 C31 P3 152.14(12) . . . . ?
C44 N3 C30 C29 -132.49(14) . . . . ?
C28 C23 C24 C25 -1.4(3) . . . . ?
C28 C27 C26 C25 -1.4(4) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C30 N3 C31 P3 -80.39(15) . . . . ?
C30 N3 C44 C45 68.54(17) . . . . ?
C9 C10 C11 C12 -2.5(3) . . . . ?
C43 C38 C39 C40 0.1(3) . . . . ?
C43 C42 C41 C40 -0.5(4) . . . . ?
C67 C68 C69 C64 0.4(3) . . . . ?
C54 C53 C52 C57 -2.0(3) . . . . ?
C54 C53 C52 B1 177.82(17) . . . . ?
C54 C55 C56 C57 -1.1(3) . . . . ?
C75 C74 C73 C72 -0.8(3) . . . . ?
C75 C74 B2 C82 -15.2(2) . . . . ?
C75 C74 B2 C88 105.74(19) . . . . ?
C75 C74 B2 C76 -133.94(17) . . . . ?
C75 C70 C71 C72 0.1(4) . . . . ?
C46 C51 C50 C49 -0.1(3) . . . . ?
C46 C47 C48 C49 1.8(3) . . . . ?
C69 C64 B1 C58 -49.2(2) . . . . ?
C69 C64 B1 C52 70.0(2) . . . . ?
C69 C64 B1 C46 -168.58(17) . . . . ?
C59 C58 C63 C62 -2.9(3) . . . . ?
C59 C58 B1 C64 -61.3(2) . . . . ?
C59 C58 B1 C52 178.41(16) . . . . ?
C59 C58 B1 C46 58.0(2) . . . . ?
C51 C46 C47 C48 -3.8(3) . . . . ?
C51 C46 B1 C58 117.96(18) . . . . ?
C51 C46 B1 C64 -124.62(18) . . . . ?
C51 C46 B1 C52 -2.3(2) . . . . ?
C51 C50 C49 C48 -2.2(3) . . . . ?
C33 C32 C37 C36 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C57 C52 B1 C58 -58.9(2) . . . . ?
C57 C52 B1 C64 -176.62(16) . . . . ?
C57 C52 B1 C46 61.7(2) . . . . ?
C47 C46 C51 C50 3.0(3) . . . . ?
C47 C46 B1 C58 -62.1(2) . . . . ?
C47 C46 B1 C64 55.4(2) . . . . ?
C47 C46 B1 C52 177.68(16) . . . . ?
C47 C48 C49 C50 1.4(3) . . . . ?
C39 C38 C43 C42 0.4(3) . . . . ?
C37 C32 C33 C34 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C42 C41 C40 C39 0.9(4) . . . . ?
B2 C82 C83 C84 173.65(15) . . . . ?
B2 C88 C93 C92 -175.53(16) . . . . ?
B2 C74 C73 C72 177.96(17) . . . . ?
B2 C74 C75 C70 -178.00(19) . . . . ?
B1 C58 C63 C62 178.58(16) . . . . ?
B1 C58 C59 C60 -177.77(18) . . . . ?
B1 C64 C69 C68 177.50(19) . . . . ?
B1 C52 C57 C56 -178.93(17) . . . . ?
B1 C46 C51 C50 -177.00(17) . . . . ?
B1 C46 C47 C48 176.17(17) . . . . ?
C96 O4 C94 C95 179.0(6) . . . . ?
C94 O4 C96 C97 -175.0(7) . . . . ?
C98 O5 C100 C101 179.7(6) . . . . ?
C100 O5 C98 C99 -178.7(6) . . . . ?
C76 C81 C80 C79 -1.6(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 2.520
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_2025rk_znbnnodpph_auto
_database_code_depnum_ccdc_archive 'CCDC 2516151'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 N4 O2 P2 Zn, 2(C24 H20 B), C2 H3 N'
_chemical_formula_sum            'C91 H89 B2 N5 O2 P2 Zn'
_chemical_formula_weight         1433.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn P N C B H O'
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'
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'
Zn Zn 0.2839 1.4301 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3820(2)
_cell_length_b                   35.6112(6)
_cell_length_c                   16.4596(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.049(2)
_cell_angle_gamma                90
_cell_volume                     7538.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43951
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.6890
_cell_measurement_theta_min      1.7580
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.96a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            124579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.348
_diffrn_reflns_theta_min         2.145
_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 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  61.00   0.50    7.00    --   17.09-121.00 -63.00  106
  2  ω    -63.00 -14.00   0.50    7.00    --  -18.50 121.00  19.00   98
  3  ω    -62.00 -22.00   0.50    7.00    --   17.09 -19.00-150.00   80
  4  ω     -4.00  22.00   0.50    7.00    --   17.09  74.00-154.46   52
  5  ω     -3.00  28.00   0.50    7.00    --   17.09  72.00 -49.13   62
  6  ω      3.00  56.00   0.50    7.00    --   17.09  57.00-150.00  106
  7  ω    -62.00 -22.00   0.50    7.00    --   17.09 -19.00-180.00   80
  8  ω     -3.00  28.00   0.50    7.00    --   17.09  72.00 137.08   62
  9  ω     -3.00  28.00   0.50    7.00    --   17.09  72.00 -98.37   62
 10  ω      3.00  56.00   0.50    7.00    --   17.09  57.00 150.00  106
 11  ω    -62.00 -22.00   0.50    7.00    --   17.09 -19.00 -60.00   80
 12  ω    -62.00 -22.00   0.50    7.00    --   17.09 -19.00-120.00   80
 13  ω     18.00  60.00   0.50    7.00    --  -18.50  19.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0084691000
_diffrn_orient_matrix_UB_12      -0.0183351000
_diffrn_orient_matrix_UB_13      0.0135850000
_diffrn_orient_matrix_UB_21      -0.0041802000
_diffrn_orient_matrix_UB_22      0.0074328000
_diffrn_orient_matrix_UB_23      0.0389020000
_diffrn_orient_matrix_UB_31      -0.0543443000
_diffrn_orient_matrix_UB_32      0.0022863000
_diffrn_orient_matrix_UB_33      -0.0176651000
_diffrn_oxdiff_ac3_digest_hkl    016913b022ba612bba46407213735e3f2bf052
_diffrn_oxdiff_digest_hkl        
;
43d28175f29c856067dbd0d01f34731a97a22d
;
_diffrn_oxdiff_digest_od_ed      
;

;
_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                19575
_reflns_number_total             26172
_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 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.96a (Rigaku OD, 2025)'
_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         2.315
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         26172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.026
_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)+(0.0704P)²+5.8435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C31(H31A,H31B), C29(H29A,H29B), C89(H89A,H89B), C14(H14A,
 H14B), C88(H88A,H88B), C15(H15A,H15B), C30(H30A,H30B), C16(H16A,H16B)
1.b Aromatic/amide H refined with riding coordinates:
 C57(H57), C41(H41), C43(H43), C51(H51), C49(H49), C33(H33), C53(H53),
 C12(H12), C44(H44), C45(H45), C50(H50), C28(H28), C11(H11), C48(H48), C47(H47),
  C42(H42), C34(H34), C59(H59), C54(H54), C72(H72), C71(H71), C63(H63),
 C55(H55), C56(H56), C35(H35), C8(H8), C69(H69), C73(H73), C37(H37), C24(H24),
 C10(H10), C75(H75), C68(H68), C74(H74), C27(H27), C36(H36), C2(H2), C60(H60),
 C9(H9), C6(H6), C62(H62), C61(H61), C67(H67), C26(H26), C18(H18), C25(H25),
 C65(H65), C66(H66), C77(H77), C87(H87), C83(H83), C81(H81), C19(H19), C22(H22),
  C20(H20), C3(H3), C86(H86), C5(H5), C80(H80), C85(H85), C4(H4), C84(H84),
 C79(H79), C78(H78), C21(H21)
1.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C90(H90A,H90B,H90C)
;
_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
Zn1 Zn 0.31618(2) 0.59375(2) 0.20945(2) 0.01614(5) Uani 1 1 d . . . . .
P1 P 0.22702(3) 0.62198(2) 0.34898(3) 0.01632(9) Uani 1 1 d . . . . .
P2 P 0.27896(4) 0.64695(2) 0.05551(3) 0.01752(9) Uani 1 1 d . . . . .
O1 O 0.32815(10) 0.61333(3) 0.32850(8) 0.0177(2) Uani 1 1 d . . . . .
O2 O 0.28864(10) 0.64679(3) 0.14904(8) 0.0200(2) Uani 1 1 d . . . . .
N1 N 0.15002(12) 0.58578(4) 0.20035(9) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.26332(12) 0.57248(4) 0.07855(9) 0.0181(3) Uani 1 1 d . . . . .
N4 N 0.47554(14) 0.60080(5) 0.21016(11) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.32229(12) 0.53404(4) 0.23821(9) 0.0176(3) Uani 1 1 d . . . . .
C32 C 0.43289(14) 0.48482(5) 0.33302(11) 0.0197(3) Uani 1 1 d . . . . .
C46 C 0.18405(14) 0.47435(5) 0.88724(11) 0.0178(3) Uani 1 1 d . . . . .
C7 C 0.20604(14) 0.59219(5) 0.43015(11) 0.0184(3) Uani 1 1 d . . . . .
C58 C 0.21498(13) 0.46858(5) 0.73501(11) 0.0179(3) Uani 1 1 d . . . . .
C57 C 0.01284(14) 0.51143(5) 0.67797(11) 0.0199(3) Uani 1 1 d . . . . .
H57 H 0.032574 0.491749 0.646637 0.024 Uiso 1 1 calc R U . . .
C41 C 0.37792(14) 0.52313(5) 0.88922(12) 0.0202(3) Uani 1 1 d . . . . .
H41 H 0.388419 0.499300 0.916197 0.024 Uiso 1 1 calc R U . . .
C52 C 0.07764(14) 0.51978(5) 0.75860(11) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.12189(14) 0.61546(5) 0.25206(11) 0.0181(3) Uani 1 1 d . . . . .
H13A H 0.057194 0.608455 0.266364 0.022 Uiso 1 1 calc R U . . .
H13B H 0.109193 0.639250 0.219701 0.022 Uiso 1 1 calc R U . . .
C17 C 0.37490(15) 0.67539(5) 0.02798(13) 0.0223(4) Uani 1 1 d . . . . .
C40 C 0.28238(14) 0.53021(5) 0.82972(11) 0.0179(3) Uani 1 1 d . . . . .
C43 C 0.44600(15) 0.58435(6) 0.87196(13) 0.0243(4) Uani 1 1 d . . . . .
H43 H 0.500030 0.602509 0.886375 0.029 Uiso 1 1 calc R U . . .
C51 C 0.11287(14) 0.48096(5) 0.93459(11) 0.0195(3) Uani 1 1 d . . . . .
H51 H 0.061705 0.499919 0.916005 0.023 Uiso 1 1 calc R U . . .
C49 C 0.18711(16) 0.43260(6) 1.03621(12) 0.0258(4) Uani 1 1 d . . . . .
H49 H 0.187874 0.418644 1.085562 0.031 Uiso 1 1 calc R U . . .
C33 C 0.46605(15) 0.45514(5) 0.29135(12) 0.0221(3) Uani 1 1 d . . . . .
H33 H 0.489197 0.460131 0.242809 0.027 Uiso 1 1 calc R U . . .
C53 C 0.04255(15) 0.54942(5) 0.80049(12) 0.0219(3) Uani 1 1 d . . . . .
H53 H 0.083955 0.556521 0.855055 0.026 Uiso 1 1 calc R U . . .
C12 C 0.10667(15) 0.58231(6) 0.43406(12) 0.0236(4) Uani 1 1 d . . . . .
H12 H 0.047404 0.591735 0.392971 0.028 Uiso 1 1 calc R U . . .
C44 C 0.35324(16) 0.59230(5) 0.81171(13) 0.0239(4) Uani 1 1 d . . . . .
H44 H 0.343916 0.616014 0.784191 0.029 Uiso 1 1 calc R U . . .
C45 C 0.27382(15) 0.56586(5) 0.79128(12) 0.0209(3) Uani 1 1 d . . . . .
H45 H 0.211206 0.572079 0.749704 0.025 Uiso 1 1 calc R U . . .
C23 C 0.15444(14) 0.66355(5) -0.00476(12) 0.0203(3) Uani 1 1 d . . . . .
C50 C 0.11420(15) 0.46086(5) 1.00763(12) 0.0229(4) Uani 1 1 d . . . . .
H50 H 0.065107 0.466512 1.037955 0.027 Uiso 1 1 calc R U . . .
C1 C 0.21681(15) 0.66952(5) 0.37859(12) 0.0208(3) Uani 1 1 d . . . . .
C28 C 0.10246(15) 0.68858(6) 0.03473(13) 0.0245(4) Uani 1 1 d . . . . .
H28 H 0.132250 0.695452 0.092111 0.029 Uiso 1 1 calc R U . . .
C11 C 0.09388(17) 0.55882(6) 0.49751(12) 0.0261(4) Uani 1 1 d . . . . .
H11 H 0.026020 0.552073 0.499774 0.031 Uiso 1 1 calc R U . . .
C48 C 0.25846(16) 0.42517(5) 0.99155(13) 0.0254(4) Uani 1 1 d . . . . .
H48 H 0.309025 0.406038 1.010456 0.030 Uiso 1 1 calc R U . . .
C31 C 0.42561(14) 0.52420(5) 0.29769(12) 0.0198(3) Uani 1 1 d . . . . .
H31A H 0.440991 0.542204 0.345377 0.024 Uiso 1 1 calc R U . . .
H31B H 0.479801 0.527347 0.267700 0.024 Uiso 1 1 calc R U . . .
C47 C 0.25664(15) 0.44559(5) 0.91894(12) 0.0218(3) Uani 1 1 d . . . . .
H47 H 0.306586 0.439864 0.889489 0.026 Uiso 1 1 calc R U . . .
C42 C 0.45855(15) 0.54944(6) 0.91080(12) 0.0228(4) Uani 1 1 d . . . . .
H42 H 0.521716 0.543415 0.951940 0.027 Uiso 1 1 calc R U . . .
C29 C 0.31773(15) 0.53567(5) 0.08494(12) 0.0211(3) Uani 1 1 d . . . . .
H29A H 0.393166 0.539946 0.094287 0.025 Uiso 1 1 calc R U . . .
H29B H 0.291545 0.521722 0.031218 0.025 Uiso 1 1 calc R U . . .
C89 C 0.13557(14) 0.54722(5) 0.23017(11) 0.0189(3) Uani 1 1 d . . . . .
H89A H 0.102549 0.531311 0.180709 0.023 Uiso 1 1 calc R U . . .
H89B H 0.087876 0.548367 0.266595 0.023 Uiso 1 1 calc R U . . .
C14 C 0.09519(14) 0.59093(5) 0.10973(11) 0.0185(3) Uani 1 1 d . . . . .
H14A H 0.094879 0.617902 0.095107 0.022 Uiso 1 1 calc R U . . .
H14B H 0.022106 0.582604 0.098990 0.022 Uiso 1 1 calc R U . . .
C34 C 0.46564(16) 0.41834(5) 0.31999(13) 0.0249(4) Uani 1 1 d . . . . .
H34 H 0.487388 0.398404 0.290510 0.030 Uiso 1 1 calc R U . . .
C59 C 0.15696(16) 0.43525(5) 0.71244(13) 0.0250(4) Uani 1 1 d . . . . .
H59 H 0.104499 0.429608 0.739415 0.030 Uiso 1 1 calc R U . . .
C54 C -0.04999(16) 0.56882(5) 0.76572(14) 0.0261(4) Uani 1 1 d . . . . .
H54 H -0.070817 0.588367 0.796795 0.031 Uiso 1 1 calc R U . . .
C88 C 0.23795(14) 0.52900(5) 0.27977(11) 0.0186(3) Uani 1 1 d . . . . .
H88A H 0.260046 0.540097 0.337117 0.022 Uiso 1 1 calc R U . . .
H88B H 0.226363 0.501822 0.285964 0.022 Uiso 1 1 calc R U . . .
C72 C 0.72259(18) 0.85398(6) 0.28121(14) 0.0330(5) Uani 1 1 d . . . . .
H72 H 0.727350 0.879986 0.294583 0.040 Uiso 1 1 calc R U . . .
C71 C 0.76996(17) 0.84018(6) 0.22216(13) 0.0283(4) Uani 1 1 d . . . . .
H71 H 0.806724 0.857143 0.196364 0.034 Uiso 1 1 calc R U . . .
C63 C 0.29192(15) 0.47457(6) 0.69385(12) 0.0252(4) Uani 1 1 d . . . . .
H63 H 0.334300 0.496327 0.707647 0.030 Uiso 1 1 calc R U . . .
C55 C -0.11143(16) 0.55951(6) 0.68580(14) 0.0273(4) Uani 1 1 d . . . . .
H55 H -0.174495 0.572598 0.661556 0.033 Uiso 1 1 calc R U . . .
C64 C 0.82955(16) 0.74044(6) 0.13250(13) 0.0252(4) Uani 1 1 d . . . . .
C15 C 0.14778(14) 0.56850(5) 0.05391(11) 0.0199(3) Uani 1 1 d . . . . .
H15A H 0.130053 0.541625 0.056578 0.024 Uiso 1 1 calc R U . . .
H15B H 0.119621 0.576859 -0.005401 0.024 Uiso 1 1 calc R U . . .
C56 C -0.07964(15) 0.53084(5) 0.64165(13) 0.0242(4) Uani 1 1 d . . . . .
H56 H -0.120790 0.524346 0.586566 0.029 Uiso 1 1 calc R U . . .
C35 C 0.43353(16) 0.41082(6) 0.39144(13) 0.0270(4) Uani 1 1 d . . . . .
H35 H 0.431641 0.385702 0.410386 0.032 Uiso 1 1 calc R U . . .
C30 C 0.30016(15) 0.51232(5) 0.15759(11) 0.0204(3) Uani 1 1 d . . . . .
H30A H 0.227135 0.503546 0.142337 0.024 Uiso 1 1 calc R U . . .
H30B H 0.345678 0.489917 0.166134 0.024 Uiso 1 1 calc R U . . .
C8 C 0.29242(16) 0.57847(6) 0.49072(13) 0.0274(4) Uani 1 1 d . . . . .
H8 H 0.360477 0.585090 0.488752 0.033 Uiso 1 1 calc R U . . .
C70 C 0.76558(15) 0.80200(6) 0.19904(12) 0.0238(4) Uani 1 1 d . . . . .
C82 C 0.73528(18) 0.79789(6) 0.03230(13) 0.0291(4) Uani 1 1 d . . . . .
C16 C 0.29909(15) 0.59877(5) 0.02344(11) 0.0198(3) Uani 1 1 d . . . . .
H16A H 0.259445 0.594685 -0.036263 0.024 Uiso 1 1 calc R U . . .
H16B H 0.373729 0.594546 0.028673 0.024 Uiso 1 1 calc R U . . .
C69 C 0.79374(16) 0.71496(6) 0.06606(14) 0.0273(4) Uani 1 1 d . . . . .
H69 H 0.756481 0.724485 0.012301 0.033 Uiso 1 1 calc R U . . .
C73 C 0.66850(18) 0.83037(7) 0.32092(14) 0.0339(5) Uani 1 1 d . . . . .
H73 H 0.636831 0.839839 0.361753 0.041 Uiso 1 1 calc R U . . .
C37 C 0.40400(16) 0.47689(6) 0.40672(12) 0.0244(4) Uani 1 1 d . . . . .
H37 H 0.384139 0.496768 0.437472 0.029 Uiso 1 1 calc R U . . .
C24 C 0.11092(17) 0.65404(6) -0.08972(13) 0.0269(4) Uani 1 1 d . . . . .
H24 H 0.146464 0.637296 -0.117049 0.032 Uiso 1 1 calc R U . . .
C10 C 0.17979(18) 0.54527(7) 0.55733(13) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.171060 0.529173 0.600881 0.038 Uiso 1 1 calc R U . . .
C75 C 0.70920(16) 0.77914(6) 0.23995(13) 0.0275(4) Uani 1 1 d . . . . .
H75 H 0.703061 0.753164 0.226307 0.033 Uiso 1 1 calc R U . . .
C68 C 0.80995(17) 0.67634(6) 0.07474(16) 0.0324(5) Uani 1 1 d . . . . .
H68 H 0.783731 0.660283 0.027554 0.039 Uiso 1 1 calc R U . . .
C74 C 0.66165(18) 0.79259(7) 0.29969(14) 0.0326(5) Uani 1 1 d . . . . .
H74 H 0.624608 0.775880 0.325805 0.039 Uiso 1 1 calc R U . . .
C27 C 0.00728(17) 0.70338(6) -0.00998(16) 0.0332(5) Uani 1 1 d . . . . .
H27 H -0.028363 0.720322 0.016821 0.040 Uiso 1 1 calc R U . . .
C36 C 0.40414(17) 0.44023(6) 0.43515(13) 0.0275(4) Uani 1 1 d . . . . .
H36 H 0.383930 0.435201 0.485045 0.033 Uiso 1 1 calc R U . . .
C76 C 0.92823(18) 0.80673(6) 0.13142(14) 0.0300(4) Uani 1 1 d . . . . .
C2 C 0.25596(19) 0.69713(6) 0.33600(15) 0.0312(4) Uani 1 1 d . . . . .
H2 H 0.291125 0.690363 0.295307 0.037 Uiso 1 1 calc R U . . .
C60 C 0.17333(17) 0.41027(6) 0.65232(14) 0.0300(4) Uani 1 1 d . . . . .
H60 H 0.132374 0.388152 0.639068 0.036 Uiso 1 1 calc R U . . .
C9 C 0.27855(18) 0.55501(7) 0.55420(14) 0.0366(5) Uani 1 1 d . . . . .
H9 H 0.337427 0.545605 0.595736 0.044 Uiso 1 1 calc R U . . .
C6 C 0.16536(19) 0.67928(6) 0.43879(14) 0.0326(5) Uani 1 1 d . . . . .
H6 H 0.138819 0.660352 0.467813 0.039 Uiso 1 1 calc R U . . .
C62 C 0.30906(18) 0.44982(8) 0.63317(15) 0.0373(5) Uani 1 1 d . . . . .
H62 H 0.361975 0.455089 0.606441 0.045 Uiso 1 1 calc R U . . .
C61 C 0.24929(17) 0.41761(7) 0.61174(15) 0.0347(5) Uani 1 1 d . . . . .
H61 H 0.260178 0.400883 0.570036 0.042 Uiso 1 1 calc R U . . .
C67 C 0.86399(18) 0.66131(6) 0.15169(17) 0.0356(5) Uani 1 1 d . . . . .
H67 H 0.876143 0.635046 0.157773 0.043 Uiso 1 1 calc R U . . .
C38 C 0.54660(16) 0.61439(6) 0.20124(14) 0.0278(4) Uani 1 1 d . . . . .
C26 C -0.03567(18) 0.69347(7) -0.09353(17) 0.0382(5) Uani 1 1 d . . . . .
H26 H -0.101275 0.703450 -0.123694 0.046 Uiso 1 1 calc R U . . .
C18 C 0.38118(19) 0.67605(7) -0.05537(15) 0.0343(5) Uani 1 1 d . . . . .
H18 H 0.335939 0.660762 -0.096966 0.041 Uiso 1 1 calc R U . . .
C25 C 0.01605(18) 0.66906(7) -0.13389(15) 0.0348(5) Uani 1 1 d . . . . .
H25 H -0.013583 0.662701 -0.191601 0.042 Uiso 1 1 calc R U . . .
C65 C 0.88295(18) 0.72390(6) 0.21025(15) 0.0324(4) Uani 1 1 d . . . . .
H65 H 0.908275 0.739669 0.258080 0.039 Uiso 1 1 calc R U . . .
C66 C 0.90010(19) 0.68520(7) 0.21974(17) 0.0365(5) Uani 1 1 d . . . . .
H66 H 0.936763 0.675270 0.273246 0.044 Uiso 1 1 calc R U . . .
C77 C 1.02523(19) 0.79004(8) 0.16609(15) 0.0377(5) Uani 1 1 d . . . . .
H77 H 1.027772 0.764684 0.184507 0.045 Uiso 1 1 calc R U . . .
B02A B 0.18862(15) 0.49833(5) 0.80242(12) 0.0170(3) Uani 1 1 d . . . . .
C87 C 0.63497(18) 0.81210(6) 0.02247(14) 0.0324(5) Uani 1 1 d . . . . .
H87 H 0.611921 0.815538 0.071616 0.039 Uiso 1 1 calc R U . . .
C83 C 0.7649(2) 0.79429(7) -0.04322(15) 0.0413(6) Uani 1 1 d . . . . .
H83 H 0.832826 0.785510 -0.040227 0.050 Uiso 1 1 calc R U . . .
C81 C 0.9322(2) 0.84394(7) 0.10462(17) 0.0409(6) Uani 1 1 d . . . . .
H81 H 0.868607 0.856366 0.078463 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4533(2) 0.69895(7) -0.07750(17) 0.0398(5) Uani 1 1 d . . . . .
H19 H 0.457637 0.699200 -0.134129 0.048 Uiso 1 1 calc R U . . .
C22 C 0.44005(19) 0.69816(7) 0.08803(16) 0.0379(5) Uani 1 1 d . . . . .
H22 H 0.435729 0.698229 0.144674 0.046 Uiso 1 1 calc R U . . .
C20 C 0.51816(19) 0.72121(7) -0.01778(18) 0.0415(6) Uani 1 1 d . . . . .
H20 H 0.567486 0.736827 -0.033223 0.050 Uiso 1 1 calc R U . . .
C39 C 0.63883(18) 0.63249(7) 0.18728(19) 0.0403(6) Uani 1 1 d . . . . .
H39A H 0.621501 0.643047 0.130096 0.060 Uiso 1 1 calc R U . . .
H39B H 0.694433 0.613880 0.193647 0.060 Uiso 1 1 calc R U . . .
H39C H 0.662239 0.652627 0.228754 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2432(2) 0.73453(6) 0.35347(18) 0.0445(6) Uani 1 1 d . . . . .
H3 H 0.270077 0.753569 0.324973 0.053 Uiso 1 1 calc R U . . .
C86 C 0.5673(2) 0.82144(7) -0.05578(16) 0.0425(6) Uani 1 1 d . . . . .
H86 H 0.500046 0.831107 -0.059236 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1535(2) 0.71709(7) 0.45573(18) 0.0465(7) Uani 1 1 d . . . . .
H5 H 0.119418 0.724125 0.496994 0.056 Uiso 1 1 calc R U . . .
C80 C 1.0245(3) 0.86352(8) 0.1145(2) 0.0511(7) Uani 1 1 d . . . . .
H80 H 1.022728 0.888973 0.096794 0.061 Uiso 1 1 calc R U . . .
C85 C 0.5989(3) 0.81650(8) -0.12834(16) 0.0482(7) Uani 1 1 d . . . . .
H85 H 0.553084 0.822210 -0.182208 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1913(3) 0.74427(7) 0.41239(19) 0.0501(7) Uani 1 1 d . . . . .
H4 H 0.181560 0.770032 0.423116 0.060 Uiso 1 1 calc R U . . .
C84 C 0.6985(3) 0.80308(8) -0.12145(16) 0.0504(7) Uani 1 1 d . . . . .
H84 H 0.721078 0.799920 -0.170884 0.060 Uiso 1 1 calc R U . . .
C79 C 1.1184(3) 0.84632(9) 0.1496(2) 0.0544(8) Uani 1 1 d . . . . .
H79 H 1.181771 0.859619 0.156427 0.065 Uiso 1 1 calc R U . . .
B02Q B 0.81512(19) 0.78624(6) 0.12400(15) 0.0256(4) Uani 1 1 d . . . . .
C78 C 1.1189(2) 0.80936(9) 0.17469(19) 0.0494(7) Uani 1 1 d . . . . .
H78 H 1.183251 0.796881 0.197981 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5124(2) 0.72111(9) 0.06441(19) 0.0492(7) Uani 1 1 d . . . . .
H21 H 0.557727 0.736670 0.105340 0.059 Uiso 1 1 calc R U . . .
C91 C 0.3874(3) 0.78581(17) 0.1681(3) 0.0856(14) Uani 1 1 d . . . . .
N02U N 0.3710(4) 0.76187(16) 0.2114(3) 0.1171(16) Uani 1 1 d . . . . .
C90 C 0.4084(4) 0.81434(15) 0.1143(3) 0.0964(15) Uani 1 1 d . . . . .
H90A H 0.407026 0.803407 0.059352 0.145 Uiso 1 1 calc R U . . .
H90B H 0.477212 0.825171 0.140156 0.145 Uiso 1 1 calc R U . . .
H90C H 0.355507 0.834056 0.106387 0.145 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
Zn1 O1 2.0441(12) . ?
Zn1 O2 2.1187(13) . ?
Zn1 N1 2.2053(15) . ?
Zn1 N3 2.2074(15) . ?
Zn1 N4 2.1441(18) . ?
Zn1 N2 2.1749(15) . ?
P1 O1 1.5140(13) . ?
P1 C7 1.7879(18) . ?
P1 C13 1.8268(18) . ?
P1 C1 1.7772(18) . ?
P2 O2 1.5089(13) . ?
P2 C17 1.7893(19) . ?
P2 C23 1.7878(19) . ?
P2 C16 1.8366(18) . ?
N1 C13 1.470(2) . ?
N1 C89 1.489(2) . ?
N1 C14 1.480(2) . ?
N3 C29 1.489(2) . ?
N3 C15 1.493(2) . ?
N3 C16 1.473(2) . ?
N4 C38 1.112(3) . ?
N2 C31 1.498(2) . ?
N2 C88 1.483(2) . ?
N2 C30 1.493(2) . ?
C32 C33 1.397(3) . ?
C32 C31 1.511(3) . ?
C32 C37 1.400(3) . ?
C46 C51 1.407(2) . ?
C46 C47 1.409(3) . ?
C46 B02A 1.652(3) . ?
C7 C12 1.394(3) . ?
C7 C8 1.390(3) . ?
C58 C59 1.411(3) . ?
C58 C63 1.396(3) . ?
C58 B02A 1.641(3) . ?
C57 H57 0.9500 . ?
C57 C52 1.402(3) . ?
C57 C56 1.399(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.402(3) . ?
C41 C42 1.399(3) . ?
C52 C53 1.410(3) . ?
C52 B02A 1.648(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C17 C18 1.398(3) . ?
C17 C22 1.385(3) . ?
C40 C45 1.409(2) . ?
C40 B02A 1.659(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(3) . ?
C43 C42 1.387(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.395(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(3) . ?
C49 C48 1.382(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(3) . ?
C45 H45 0.9500 . ?
C23 C28 1.397(3) . ?
C23 C24 1.400(3) . ?
C50 H50 0.9500 . ?
C1 C2 1.391(3) . ?
C1 C6 1.398(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C47 H47 0.9500 . ?
C42 H42 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.527(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C88 1.532(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C72 H72 0.9500 . ?
C72 C71 1.389(3) . ?
C72 C73 1.386(4) . ?
C71 H71 0.9500 . ?
C71 C70 1.409(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.398(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(3) . ?
C64 C69 1.400(3) . ?
C64 C65 1.411(3) . ?
C64 B02Q 1.644(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C56 H56 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C70 C75 1.402(3) . ?
C70 B02Q 1.653(3) . ?
C82 C87 1.401(3) . ?
C82 C83 1.411(3) . ?
C82 B02Q 1.643(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C69 H69 0.9500 . ?
C69 C68 1.394(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.381(3) . ?
C75 H75 0.9500 . ?
C75 C74 1.395(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.381(4) . ?
C74 H74 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.382(4) . ?
C36 H36 0.9500 . ?
C76 C77 1.398(3) . ?
C76 C81 1.402(3) . ?
C76 B02Q 1.654(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(3) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.393(3) . ?
C62 H62 0.9500 . ?
C62 C61 1.387(3) . ?
C61 H61 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.383(4) . ?
C38 C39 1.466(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C25 H25 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.399(3) . ?
C66 H66 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.403(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.395(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.402(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C86 H86 0.9500 . ?
C86 C85 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(4) . ?
C80 H80 0.9500 . ?
C80 C79 1.374(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.391(5) . ?
C4 H4 0.9500 . ?
C84 H84 0.9500 . ?
C79 H79 0.9500 . ?
C79 C78 1.379(5) . ?
C78 H78 0.9500 . ?
C21 H21 0.9500 . ?
C91 N02U 1.170(6) . ?
C91 C90 1.426(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 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
O1 Zn1 O2 95.92(5) . . ?
O1 Zn1 N1 85.37(5) . . ?
O1 Zn1 N3 166.34(5) . . ?
O1 Zn1 N4 98.08(6) . . ?
O1 Zn1 N2 97.84(5) . . ?
O2 Zn1 N1 92.38(5) . . ?
O2 Zn1 N3 83.14(5) . . ?
O2 Zn1 N4 86.67(6) . . ?
O2 Zn1 N2 164.76(5) . . ?
N1 Zn1 N3 81.06(6) . . ?
N4 Zn1 N1 176.49(6) . . ?
N4 Zn1 N3 95.47(6) . . ?
N4 Zn1 N2 97.81(6) . . ?
N2 Zn1 N1 82.27(6) . . ?
N2 Zn1 N3 81.94(5) . . ?
O1 P1 C7 112.35(8) . . ?
O1 P1 C13 107.43(8) . . ?
O1 P1 C1 113.34(8) . . ?
C7 P1 C13 109.57(8) . . ?
C1 P1 C7 108.69(8) . . ?
C1 P1 C13 105.16(9) . . ?
O2 P2 C17 113.29(9) . . ?
O2 P2 C23 111.80(8) . . ?
O2 P2 C16 108.16(8) . . ?
C17 P2 C16 106.46(9) . . ?
C23 P2 C17 107.23(9) . . ?
C23 P2 C16 109.74(9) . . ?
P1 O1 Zn1 116.42(7) . . ?
P2 O2 Zn1 115.91(7) . . ?
C13 N1 Zn1 106.43(10) . . ?
C13 N1 C89 113.27(14) . . ?
C13 N1 C14 111.06(14) . . ?
C89 N1 Zn1 108.47(11) . . ?
C14 N1 Zn1 105.19(10) . . ?
C14 N1 C89 111.91(13) . . ?
C29 N3 Zn1 102.39(10) . . ?
C29 N3 C15 112.64(14) . . ?
C15 N3 Zn1 109.04(10) . . ?
C16 N3 Zn1 108.18(10) . . ?
C16 N3 C29 111.55(14) . . ?
C16 N3 C15 112.44(14) . . ?
C38 N4 Zn1 159.32(17) . . ?
C31 N2 Zn1 110.08(10) . . ?
C88 N2 Zn1 103.36(10) . . ?
C88 N2 C31 110.65(14) . . ?
C88 N2 C30 110.97(14) . . ?
C30 N2 Zn1 109.07(11) . . ?
C30 N2 C31 112.33(14) . . ?
C33 C32 C31 120.56(16) . . ?
C33 C32 C37 118.29(17) . . ?
C37 C32 C31 121.13(16) . . ?
C51 C46 C47 114.80(16) . . ?
C51 C46 B02A 124.79(16) . . ?
C47 C46 B02A 120.39(16) . . ?
C12 C7 P1 122.21(14) . . ?
C8 C7 P1 118.25(14) . . ?
C8 C7 C12 119.53(17) . . ?
C59 C58 B02A 121.03(16) . . ?
C63 C58 C59 115.25(17) . . ?
C63 C58 B02A 123.67(16) . . ?
C52 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C56 C57 C52 122.85(18) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C42 C41 C40 123.20(17) . . ?
C57 C52 C53 114.77(16) . . ?
C57 C52 B02A 124.24(16) . . ?
C53 C52 B02A 120.96(16) . . ?
P1 C13 H13A 109.7 . . ?
P1 C13 H13B 109.7 . . ?
N1 C13 P1 109.78(12) . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C18 C17 P2 120.01(16) . . ?
C22 C17 P2 120.32(17) . . ?
C22 C17 C18 119.60(19) . . ?
C41 C40 C45 114.90(16) . . ?
C41 C40 B02A 122.78(15) . . ?
C45 C40 B02A 122.24(16) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.89(17) . . ?
C46 C51 H51 118.6 . . ?
C50 C51 C46 122.83(18) . . ?
C50 C51 H51 118.6 . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.83(18) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.91(18) . . ?
C34 C33 H33 119.5 . . ?
C52 C53 H53 118.4 . . ?
C54 C53 C52 123.22(18) . . ?
C54 C53 H53 118.4 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.37(18) . . ?
C11 C12 H12 119.8 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.52(18) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 118.7 . . ?
C44 C45 C40 122.69(18) . . ?
C44 C45 H45 118.7 . . ?
C28 C23 P2 117.41(15) . . ?
C28 C23 C24 119.75(18) . . ?
C24 C23 P2 122.75(15) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.24(18) . . ?
C49 C50 H50 119.9 . . ?
C2 C1 P1 117.83(14) . . ?
C2 C1 C6 120.61(18) . . ?
C6 C1 P1 121.44(15) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.85(19) . . ?
C10 C11 H11 120.1 . . ?
C49 C48 H48 119.8 . . ?
C49 C48 C47 120.35(18) . . ?
C47 C48 H48 119.8 . . ?
N2 C31 C32 114.73(15) . . ?
N2 C31 H31A 108.6 . . ?
N2 C31 H31B 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 122.95(18) . . ?
C48 C47 H47 118.5 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.79(18) . . ?
C43 C42 H42 120.1 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 C30 110.89(14) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N1 C89 H89A 109.0 . . ?
N1 C89 H89B 109.0 . . ?
N1 C89 C88 112.82(14) . . ?
H89A C89 H89B 107.8 . . ?
C88 C89 H89A 109.0 . . ?
C88 C89 H89B 109.0 . . ?
N1 C14 H14A 109.4 . . ?
N1 C14 H14B 109.4 . . ?
N1 C14 C15 111.02(14) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.02(18) . . ?
C35 C34 H34 120.0 . . ?
C58 C59 H59 118.6 . . ?
C60 C59 C58 122.77(19) . . ?
C60 C59 H59 118.6 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.83(19) . . ?
C55 C54 H54 120.1 . . ?
N2 C88 C89 112.66(14) . . ?
N2 C88 H88A 109.1 . . ?
N2 C88 H88B 109.1 . . ?
C89 C88 H88A 109.1 . . ?
C89 C88 H88B 109.1 . . ?
H88A C88 H88B 107.8 . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C73 C72 C71 121.0(2) . . ?
C72 C71 H71 118.7 . . ?
C72 C71 C70 122.5(2) . . ?
C70 C71 H71 118.7 . . ?
C58 C63 H63 118.7 . . ?
C58 C63 C62 122.62(19) . . ?
C62 C63 H63 118.7 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.11(18) . . ?
C56 C55 H55 120.4 . . ?
C69 C64 C65 114.60(19) . . ?
C69 C64 B02Q 124.74(18) . . ?
C65 C64 B02Q 120.64(19) . . ?
N3 C15 C14 113.67(14) . . ?
N3 C15 H15A 108.8 . . ?
N3 C15 H15B 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C57 C56 H56 119.9 . . ?
C55 C56 C57 120.20(19) . . ?
C55 C56 H56 119.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.55(18) . . ?
C36 C35 H35 120.2 . . ?
N2 C30 C29 112.23(14) . . ?
N2 C30 H30A 109.2 . . ?
N2 C30 H30B 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.55(19) . . ?
C9 C8 H8 120.2 . . ?
C71 C70 B02Q 122.28(18) . . ?
C75 C70 C71 114.73(19) . . ?
C75 C70 B02Q 122.81(17) . . ?
C87 C82 C83 115.1(2) . . ?
C87 C82 B02Q 123.78(19) . . ?
C83 C82 B02Q 121.1(2) . . ?
P2 C16 H16A 110.0 . . ?
P2 C16 H16B 110.0 . . ?
N3 C16 P2 108.56(12) . . ?
N3 C16 H16A 110.0 . . ?
N3 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C64 C69 H69 118.3 . . ?
C68 C69 C64 123.3(2) . . ?
C68 C69 H69 118.3 . . ?
C72 C73 H73 120.8 . . ?
C72 C73 C74 118.5(2) . . ?
C74 C73 H73 120.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.50(18) . . ?
C36 C37 H37 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.23(19) . . ?
C9 C10 H10 119.9 . . ?
C70 C75 H75 118.3 . . ?
C74 C75 C70 123.3(2) . . ?
C74 C75 H75 118.3 . . ?
C69 C68 H68 119.9 . . ?
C67 C68 C69 120.2(2) . . ?
C67 C68 H68 119.9 . . ?
C73 C74 C75 120.0(2) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.64(18) . . ?
C37 C36 H36 119.7 . . ?
C77 C76 C81 114.8(2) . . ?
C77 C76 B02Q 124.7(2) . . ?
C81 C76 B02Q 120.5(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.8 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
C63 C62 H62 119.8 . . ?
C61 C62 C63 120.4(2) . . ?
C61 C62 H62 119.8 . . ?
C60 C61 C62 118.8(2) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C68 C67 H67 120.6 . . ?
C68 C67 C66 118.8(2) . . ?
C66 C67 H67 120.6 . . ?
N4 C38 C39 178.6(3) . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C25 C26 H26 119.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C64 C65 H65 118.7 . . ?
C66 C65 C64 122.6(2) . . ?
C66 C65 H65 118.7 . . ?
C67 C66 C65 120.4(2) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C76 C77 H77 118.8 . . ?
C76 C77 C78 122.4(3) . . ?
C78 C77 H77 118.8 . . ?
C46 B02A C40 109.07(14) . . ?
C58 B02A C46 107.63(14) . . ?
C58 B02A C52 109.83(14) . . ?
C58 B02A C40 109.69(14) . . ?
C52 B02A C46 111.71(14) . . ?
C52 B02A C40 108.89(14) . . ?
C82 C87 H87 118.3 . . ?
C86 C87 C82 123.4(2) . . ?
C86 C87 H87 118.3 . . ?
C82 C83 H83 118.8 . . ?
C84 C83 C82 122.4(3) . . ?
C84 C83 H83 118.8 . . ?
C76 C81 H81 118.4 . . ?
C80 C81 C76 123.2(3) . . ?
C80 C81 H81 118.4 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C17 C22 H22 120.3 . . ?
C17 C22 C21 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C87 C86 H86 120.3 . . ?
C85 C86 C87 119.4(3) . . ?
C85 C86 H86 120.3 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C81 C80 H80 119.8 . . ?
C79 C80 C81 120.4(3) . . ?
C79 C80 H80 119.8 . . ?
C86 C85 H85 120.4 . . ?
C86 C85 C84 119.2(2) . . ?
C84 C85 H85 120.4 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C83 C84 C85 120.5(3) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C80 C79 H79 120.7 . . ?
C80 C79 C78 118.7(3) . . ?
C78 C79 H79 120.7 . . ?
C64 B02Q C70 109.59(16) . . ?
C64 B02Q C76 110.35(17) . . ?
C70 B02Q C76 110.05(17) . . ?
C82 B02Q C64 111.10(17) . . ?
C82 B02Q C70 107.90(17) . . ?
C82 B02Q C76 107.80(17) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.5(3) . . ?
C79 C78 H78 119.7 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.8 . . ?
N02U C91 C90 178.6(5) . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 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
Zn1 N1 C13 P1 -40.14(12) . . . . ?
Zn1 N1 C89 C88 15.84(17) . . . . ?
Zn1 N1 C14 C15 47.44(15) . . . . ?
Zn1 N3 C29 C30 50.79(16) . . . . ?
Zn1 N3 C15 C14 18.59(17) . . . . ?
Zn1 N3 C16 P2 -42.18(14) . . . . ?
Zn1 N2 C31 C32 170.78(12) . . . . ?
Zn1 N2 C88 C89 48.62(15) . . . . ?
Zn1 N2 C30 C29 20.10(18) . . . . ?
P1 C7 C12 C11 179.31(15) . . . . ?
P1 C7 C8 C9 -179.50(18) . . . . ?
P1 C1 C2 C3 175.7(2) . . . . ?
P1 C1 C6 C5 -175.8(2) . . . . ?
P2 C17 C18 C19 177.97(19) . . . . ?
P2 C17 C22 C21 -178.0(2) . . . . ?
P2 C23 C28 C27 177.74(15) . . . . ?
P2 C23 C24 C25 -177.34(16) . . . . ?
O1 P1 C7 C12 -150.18(15) . . . . ?
O1 P1 C7 C8 29.50(17) . . . . ?
O1 P1 C13 N1 31.63(14) . . . . ?
O1 P1 C1 C2 38.28(19) . . . . ?
O1 P1 C1 C6 -145.76(17) . . . . ?
O2 P2 C17 C18 174.98(16) . . . . ?
O2 P2 C17 C22 -8.0(2) . . . . ?
O2 P2 C23 C28 27.65(17) . . . . ?
O2 P2 C23 C24 -155.79(15) . . . . ?
O2 P2 C16 N3 30.10(15) . . . . ?
N1 C89 C88 N2 -45.3(2) . . . . ?
N1 C14 C15 N3 -46.02(19) . . . . ?
N3 C29 C30 N2 -50.1(2) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C32 C37 C36 C35 0.4(3) . . . . ?
C46 C51 C50 C49 -0.8(3) . . . . ?
C7 P1 O1 Zn1 115.60(9) . . . . ?
C7 P1 C13 N1 -90.69(13) . . . . ?
C7 P1 C1 C2 163.95(17) . . . . ?
C7 P1 C1 C6 -20.1(2) . . . . ?
C7 C12 C11 C10 0.3(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C58 C59 C60 C61 0.0(3) . . . . ?
C58 C63 C62 C61 -0.5(4) . . . . ?
C57 C52 C53 C54 0.9(3) . . . . ?
C57 C52 B02A C46 -114.99(18) . . . . ?
C57 C52 B02A C58 4.4(2) . . . . ?
C57 C52 B02A C40 124.48(17) . . . . ?
C41 C40 C45 C44 -1.1(3) . . . . ?
C41 C40 B02A C46 38.7(2) . . . . ?
C41 C40 B02A C58 -79.0(2) . . . . ?
C41 C40 B02A C52 160.79(16) . . . . ?
C52 C57 C56 C55 -0.6(3) . . . . ?
C52 C53 C54 C55 -0.9(3) . . . . ?
C13 P1 O1 Zn1 -4.99(10) . . . . ?
C13 P1 C7 C12 -30.85(18) . . . . ?
C13 P1 C7 C8 148.84(15) . . . . ?
C13 P1 C1 C2 -78.78(18) . . . . ?
C13 P1 C1 C6 97.18(19) . . . . ?
C13 N1 C89 C88 -102.08(17) . . . . ?
C13 N1 C14 C15 162.19(14) . . . . ?
C17 P2 O2 Zn1 -119.50(9) . . . . ?
C17 P2 C23 C28 -97.10(15) . . . . ?
C17 P2 C23 C24 79.46(17) . . . . ?
C17 P2 C16 N3 152.16(13) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C22 C21 C20 0.5(4) . . . . ?
C40 C41 C42 C43 -0.6(3) . . . . ?
C43 C44 C45 C40 0.1(3) . . . . ?
C51 C46 C47 C48 -0.1(3) . . . . ?
C51 C46 B02A C58 -141.70(17) . . . . ?
C51 C46 B02A C52 -21.1(2) . . . . ?
C51 C46 B02A C40 99.36(19) . . . . ?
C49 C48 C47 C46 0.0(3) . . . . ?
C33 C32 C31 N2 90.3(2) . . . . ?
C33 C32 C37 C36 -2.8(3) . . . . ?
C33 C34 C35 C36 -1.4(3) . . . . ?
C53 C52 B02A C46 67.0(2) . . . . ?
C53 C52 B02A C58 -173.70(15) . . . . ?
C53 C52 B02A C40 -53.6(2) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C12 C11 C10 C9 0.0(3) . . . . ?
C44 C43 C42 C41 -0.4(3) . . . . ?
C45 C40 B02A C46 -144.83(16) . . . . ?
C45 C40 B02A C58 97.53(19) . . . . ?
C45 C40 B02A C52 -22.7(2) . . . . ?
C23 P2 O2 Zn1 119.20(9) . . . . ?
C23 P2 C17 C18 -61.18(19) . . . . ?
C23 P2 C17 C22 115.82(19) . . . . ?
C23 P2 C16 N3 -92.10(14) . . . . ?
C23 C28 C27 C26 -0.3(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C50 C49 C48 C47 -0.3(3) . . . . ?
C1 P1 O1 Zn1 -120.71(9) . . . . ?
C1 P1 C7 C12 83.57(17) . . . . ?
C1 P1 C7 C8 -96.74(16) . . . . ?
C1 P1 C13 N1 152.64(12) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C6 C5 C4 0.8(4) . . . . ?
C28 C23 C24 C25 -0.9(3) . . . . ?
C28 C27 C26 C25 -0.7(3) . . . . ?
C11 C10 C9 C8 -0.1(4) . . . . ?
C48 C49 C50 C51 0.7(3) . . . . ?
C31 N2 C88 C89 166.44(14) . . . . ?
C31 N2 C30 C29 -102.22(17) . . . . ?
C31 C32 C33 C34 -175.19(18) . . . . ?
C31 C32 C37 C36 175.46(18) . . . . ?
C47 C46 C51 C50 0.5(3) . . . . ?
C47 C46 B02A C58 40.3(2) . . . . ?
C47 C46 B02A C52 160.93(16) . . . . ?
C47 C46 B02A C40 -78.65(19) . . . . ?
C42 C41 C40 C45 1.3(3) . . . . ?
C42 C41 C40 B02A 178.06(17) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C29 N3 C15 C14 131.54(15) . . . . ?
C29 N3 C16 P2 -154.06(12) . . . . ?
C89 N1 C13 P1 78.96(15) . . . . ?
C89 N1 C14 C15 -70.14(18) . . . . ?
C14 N1 C13 P1 -154.11(12) . . . . ?
C14 N1 C89 C88 131.44(15) . . . . ?
C34 C35 C36 C37 1.7(3) . . . . ?
C59 C58 C63 C62 1.4(3) . . . . ?
C59 C58 B02A C46 50.9(2) . . . . ?
C59 C58 B02A C52 -70.9(2) . . . . ?
C59 C58 B02A C40 169.46(16) . . . . ?
C59 C60 C61 C62 1.0(4) . . . . ?
C54 C55 C56 C57 0.6(3) . . . . ?
C88 N2 C31 C32 57.15(19) . . . . ?
C88 N2 C30 C29 133.32(16) . . . . ?
C72 C71 C70 C75 0.4(3) . . . . ?
C72 C71 C70 B02Q 175.7(2) . . . . ?
C72 C73 C74 C75 0.4(3) . . . . ?
C71 C72 C73 C74 -0.7(3) . . . . ?
C71 C70 C75 C74 -0.7(3) . . . . ?
C71 C70 B02Q C64 162.70(18) . . . . ?
C71 C70 B02Q C82 -76.2(2) . . . . ?
C71 C70 B02Q C76 41.2(3) . . . . ?
C63 C58 C59 C60 -1.2(3) . . . . ?
C63 C58 B02A C46 -131.49(18) . . . . ?
C63 C58 B02A C52 106.69(19) . . . . ?
C63 C58 B02A C40 -13.0(2) . . . . ?
C63 C62 C61 C60 -0.8(4) . . . . ?
C64 C69 C68 C67 -0.2(3) . . . . ?
C64 C65 C66 C67 -0.3(4) . . . . ?
C15 N3 C29 C30 -66.18(19) . . . . ?
C15 N3 C16 P2 78.29(15) . . . . ?
C56 C57 C52 C53 -0.1(3) . . . . ?
C56 C57 C52 B02A -178.30(16) . . . . ?
C30 N2 C31 C32 -67.48(19) . . . . ?
C30 N2 C88 C89 -68.16(18) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C70 C75 C74 C73 0.3(3) . . . . ?
C82 C87 C86 C85 0.3(4) . . . . ?
C82 C83 C84 C85 0.9(4) . . . . ?
C16 P2 O2 Zn1 -1.73(11) . . . . ?
C16 P2 C17 C18 56.23(19) . . . . ?
C16 P2 C17 C22 -126.77(18) . . . . ?
C16 P2 C23 C28 147.65(14) . . . . ?
C16 P2 C23 C24 -35.78(18) . . . . ?
C16 N3 C29 C30 166.28(15) . . . . ?
C16 N3 C15 C14 -101.38(17) . . . . ?
C69 C64 C65 C66 1.0(3) . . . . ?
C69 C64 B02Q C70 129.4(2) . . . . ?
C69 C64 B02Q C82 10.3(3) . . . . ?
C69 C64 B02Q C76 -109.3(2) . . . . ?
C69 C68 C67 C66 0.9(3) . . . . ?
C73 C72 C71 C70 0.3(3) . . . . ?
C37 C32 C33 C34 3.1(3) . . . . ?
C37 C32 C31 N2 -87.9(2) . . . . ?
C24 C23 C28 C27 1.1(3) . . . . ?
C75 C70 B02Q C64 -22.3(3) . . . . ?
C75 C70 B02Q C82 98.8(2) . . . . ?
C75 C70 B02Q C76 -143.87(19) . . . . ?
C68 C67 C66 C65 -0.7(3) . . . . ?
C27 C26 C25 C24 1.0(3) . . . . ?
C76 C77 C78 C79 0.7(4) . . . . ?
C76 C81 C80 C79 2.0(4) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C5 C4 C3 -1.5(5) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C65 C64 C69 C68 -0.7(3) . . . . ?
C65 C64 B02Q C70 -51.9(3) . . . . ?
C65 C64 B02Q C82 -171.08(19) . . . . ?
C65 C64 B02Q C76 69.4(2) . . . . ?
C77 C76 C81 C80 -2.5(4) . . . . ?
C77 C76 B02Q C64 -18.9(3) . . . . ?
C77 C76 B02Q C70 102.2(2) . . . . ?
C77 C76 B02Q C82 -140.4(2) . . . . ?
B02A C46 C51 C50 -177.65(16) . . . . ?
B02A C46 C47 C48 178.11(17) . . . . ?
B02A C58 C59 C60 176.61(19) . . . . ?
B02A C58 C63 C62 -176.3(2) . . . . ?
B02A C52 C53 C54 179.10(17) . . . . ?
B02A C40 C45 C44 -177.83(17) . . . . ?
C87 C82 C83 C84 -1.9(4) . . . . ?
C87 C82 B02Q C64 109.1(2) . . . . ?
C87 C82 B02Q C70 -11.0(3) . . . . ?
C87 C82 B02Q C76 -129.8(2) . . . . ?
C87 C86 C85 C84 -1.4(4) . . . . ?
C83 C82 C87 C86 1.3(3) . . . . ?
C83 C82 B02Q C64 -71.3(3) . . . . ?
C83 C82 B02Q C70 168.6(2) . . . . ?
C83 C82 B02Q C76 49.7(3) . . . . ?
C81 C76 C77 C78 1.1(3) . . . . ?
C81 C76 B02Q C64 163.4(2) . . . . ?
C81 C76 B02Q C70 -75.6(2) . . . . ?
C81 C76 B02Q C82 41.9(3) . . . . ?
C81 C80 C79 C78 0.0(4) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C22 C17 C18 C19 1.0(4) . . . . ?
C86 C85 C84 C83 0.8(4) . . . . ?
C80 C79 C78 C77 -1.3(4) . . . . ?
B02Q C64 C69 C68 178.02(19) . . . . ?
B02Q C64 C65 C66 -177.8(2) . . . . ?
B02Q C70 C75 C74 -176.0(2) . . . . ?
B02Q C82 C87 C86 -179.1(2) . . . . ?
B02Q C82 C83 C84 178.5(2) . . . . ?
B02Q C76 C77 C78 -176.7(2) . . . . ?
B02Q C76 C81 C80 175.5(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 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.703
####################################################################### 
# 
# 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_2024rk_ksexp2_auto
_database_code_depnum_ccdc_archive 'CCDC 2516154'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_2024rk_ksexp2_auto  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.01 Report
RESPONSE: Possible unmodelled disorder in the dianion 
;
_vrf_PLAT910_2024rk_ksexp2_auto  
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.31 Note
RESPONSE: Possibly effected by beam stop
;
# Added during the CSD deposition process: Monday 15 December 2025 11:01 PM
# end Validation Reply Form

_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H48 N3 Ni O3 P3, 2(C24 H20 B), C4 H10 O'
_chemical_formula_sum            'C97 H98 B2 N3 Ni O4 P3'
_chemical_formula_weight         1543.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni B C P O N C H'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0832(3)
_cell_length_b                   18.3082(3)
_cell_length_c                   18.3795(3)
_cell_angle_alpha                117.583(2)
_cell_angle_beta                 97.1660(10)
_cell_angle_gamma                105.699(2)
_cell_volume                     4415.16(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    52751
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.4240
_cell_measurement_theta_min      2.1990
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77417
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            132615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.867
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  58.00   0.50   21.77    --   13.07-127.00-142.00   92
  2  ω      2.00  56.00   0.50   21.77    --   13.07  57.00-180.00  108
  3  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00 120.00   86
  4  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00  60.00   86
  5  ω     -3.00  30.00   0.50   21.77    --   13.07  70.00 125.60   66
  6  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00-180.00   86
  7  ω     -6.00  20.00   0.50   21.77    --   13.07  75.00-105.55   52
  8  ω     -5.00  22.00   0.50   21.77    --   13.07  74.00 143.62   54
  9  ω      2.00  56.00   0.50   21.77    --   13.07  57.00   0.00  108
 10  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00 -90.00   86
 11  ω     -6.00  20.00   0.50   21.77    --   13.07  75.00 -67.33   52
 12  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00 -30.00   86
 13  ω      2.00  56.00   0.50   21.77    --   13.07  57.00  90.00  108
 14  ω     -6.00  43.00   0.50   21.77    --   13.07 -99.00 -90.00   98
 15  ω    -65.00 -22.00   0.50   21.77    --   13.07 -19.00   0.00   86
 16  ω    -34.00  18.00   0.50   21.77    --  -14.48  77.00   0.00  104
 17  ω    -34.00  18.00   0.50   21.77    --  -14.48  77.00-120.00  104
 18  ω     16.00  64.00   0.50   21.77    --  -14.48  19.00 120.00   96
 19  ω    -34.00  18.00   0.50   21.77    --  -14.48  77.00  30.00  104
 20  ω    -62.00  -3.00   0.50   21.77    --  -14.48 -57.00   0.00  118
 21  ω    -24.00  33.00   0.50   21.77    --   13.07 -77.00 150.00  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      0.0138990000
_diffrn_orient_matrix_UB_12      0.0324514000
_diffrn_orient_matrix_UB_13      -0.0114612000
_diffrn_orient_matrix_UB_21      -0.0154514000
_diffrn_orient_matrix_UB_22      -0.0340203000
_diffrn_orient_matrix_UB_23      -0.0439878000
_diffrn_orient_matrix_UB_31      -0.0431722000
_diffrn_orient_matrix_UB_32      0.0030992000
_diffrn_orient_matrix_UB_33      -0.0027567000
_diffrn_oxdiff_ac3_digest_hkl    017193f375d58a428667334de7e5644de1785e
_diffrn_oxdiff_digest_hkl        
;
437b37f70691b505ac435da90b9b2040399e87
;
_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                22144
_reflns_number_total             29193
_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 1.171.43.141a (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)'
_refine_diff_density_max         1.961
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         29193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.016
_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)+(0.1053P)²+3.9658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O5(0.5) C98(0.5) H98A(0.5) H98B(0.5) H98C(0.5) C99(0.5) H99A(0.5)
 H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5) C101(0.5) H10C(0.5) H10D(0.5)
 H10E(0.5) O4(0.5) C94(0.5) H94A(0.5) H94B(0.5) C96(0.5) H96A(0.5) H96B(0.5)
 C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C45(H45A,H45B), C16(H16A,H16B), C13(H13A,H13B), C44(H44A,
 H44B), C30(H30A,H30B), C14(H14A,H14B), C29(H29A,H29B), C15(H15A,H15B),
 C99(H99A,H99B), C100(H10A,H10B), C94(H94A,H94B), C96(H96A,H96B)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C57(H57), C65(H65), C68(H68), C69(H69), C50(H50), C59(H59),
 C63(H63), C49(H49), C47(H47), C53(H53), C8(H8), C89(H89), C36(H36), C42(H42),
 C48(H48), C67(H67), C66(H66), C90(H90), C6(H6), C40(H40), C54(H54), C9(H9),
 C56(H56), C38(H38), C83(H83), C55(H55), C2(H2), C39(H39), C84(H84), C41(H41),
 C60(H60), C12(H12), C62(H62), C24(H24), C32(H32), C35(H35), C33(H33), C34(H34),
  C18(H18), C91(H91), C10(H10), C61(H61), C3(H3), C71(H71), C25(H25), C81(H81),
 C5(H5), C75(H75), C77(H77), C22(H22), C11(H11), C28(H28), C26(H26), C92(H92),
 C72(H72), C93(H93), C4(H4), C80(H80), C74(H74), C79(H79), C85(H85), C27(H27),
 C87(H87), C73(H73), C78(H78), C21(H21), C86(H86), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C98(H98A,H98B,H98C), C101(H10C,H10D,H10E), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C)
;
_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
Ni1 Ni 0.70178(2) 0.76611(2) 0.70103(2) 0.01776(6) Uani 1 1 d . . . . .
P3 P 0.55178(3) 0.80574(3) 0.63043(3) 0.02093(10) Uani 1 1 d . . . . .
P1 P 0.79777(3) 0.68887(3) 0.57058(3) 0.01999(10) Uani 1 1 d . . . . .
P2 P 0.65194(3) 0.66191(3) 0.78928(3) 0.02249(10) Uani 1 1 d . . . . .
O1 O 0.70957(9) 0.70107(9) 0.57770(9) 0.0193(3) Uani 1 1 d . . . . .
O3 O 0.56754(9) 0.74831(10) 0.66427(10) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.67153(10) 0.65134(10) 0.70757(9) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.84242(11) 0.80388(11) 0.74151(11) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.71488(12) 0.83385(11) 0.83292(11) 0.0231(3) Uani 1 1 d . . . . .
N3 N 0.73165(11) 0.89016(11) 0.71327(11) 0.0215(3) Uani 1 1 d . . . . .
C37 C 0.48702(14) 0.86878(14) 0.68301(14) 0.0251(4) Uani 1 1 d . . . . .
C64 C 0.89793(13) 0.24899(14) 0.20610(13) 0.0230(4) Uani 1 1 d . . . . .
C58 C 0.73702(13) 0.18677(14) 0.09350(13) 0.0237(4) Uani 1 1 d . . . . .
C51 C 0.92951(12) 0.09691(13) 0.01786(12) 0.0209(3) Uani 1 1 d . . . . .
H51 H 0.930123 0.062653 0.043894 0.025 Uiso 1 1 calc R U . . .
C46 C 0.87726(13) 0.14970(13) 0.03837(12) 0.0213(3) Uani 1 1 d . . . . .
C52 C 0.79778(14) 0.07258(14) 0.11758(13) 0.0232(4) Uani 1 1 d . . . . .
C57 C 0.71118(15) 0.00506(14) 0.07747(14) 0.0272(4) Uani 1 1 d . . . . .
H57 H 0.664262 0.012839 0.048446 0.033 Uiso 1 1 calc R U . . .
C31 C 0.49325(13) 0.74327(13) 0.51780(13) 0.0227(4) Uani 1 1 d . . . . .
C65 C 0.96599(15) 0.31971(14) 0.21209(14) 0.0271(4) Uani 1 1 d . . . . .
H65 H 0.975512 0.315966 0.160689 0.033 Uiso 1 1 calc R U . . .
C68 C 0.94464(15) 0.33400(16) 0.36399(14) 0.0297(4) Uani 1 1 d . . . . .
H68 H 0.936672 0.337905 0.415852 0.036 Uiso 1 1 calc R U . . .
C69 C 0.89024(14) 0.25862(15) 0.28521(14) 0.0260(4) Uani 1 1 d . . . . .
H69 H 0.846195 0.211852 0.284970 0.031 Uiso 1 1 calc R U . . .
C1 C 0.85423(13) 0.74191(14) 0.52030(14) 0.0237(4) Uani 1 1 d . . . . .
C50 C 0.98084(13) 0.09228(14) -0.03917(13) 0.0245(4) Uani 1 1 d . . . . .
H50 H 1.016403 0.056647 -0.049900 0.029 Uiso 1 1 calc R U . . .
C7 C 0.78228(13) 0.57423(13) 0.50819(13) 0.0227(4) Uani 1 1 d . . . . .
C59 C 0.71720(16) 0.25528(16) 0.15604(16) 0.0328(5) Uani 1 1 d . . . . .
H59 H 0.758069 0.291559 0.212382 0.039 Uiso 1 1 calc R U . . .
C63 C 0.67382(15) 0.13740(16) 0.01191(15) 0.0297(4) Uani 1 1 d . . . . .
H63 H 0.684466 0.090639 -0.032932 0.036 Uiso 1 1 calc R U . . .
C49 C 0.97986(14) 0.13944(15) -0.07989(14) 0.0291(4) Uani 1 1 d . . . . .
H49 H 1.013779 0.135921 -0.119367 0.035 Uiso 1 1 calc R U . . .
C43 C 0.66250(13) 0.88153(13) 0.64521(13) 0.0216(4) Uani 1 1 d . . . . .
H43A H 0.678524 0.858209 0.590707 0.026 Uiso 1 1 calc R U . . .
H43B H 0.660312 0.940540 0.661716 0.026 Uiso 1 1 calc R U . . .
C47 C 0.87874(15) 0.19705(15) -0.00376(14) 0.0275(4) Uani 1 1 d . . . . .
H47 H 0.844618 0.234066 0.007734 0.033 Uiso 1 1 calc R U . . .
C53 C 0.86276(16) 0.05539(16) 0.15879(15) 0.0294(4) Uani 1 1 d . . . . .
H53 H 0.922046 0.099480 0.187338 0.035 Uiso 1 1 calc R U . . .
C8 C 0.82812(14) 0.54424(15) 0.44748(14) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.871412 0.585434 0.440275 0.033 Uiso 1 1 calc R U . . .
C89 C 0.22033(15) 0.82024(16) 0.49497(15) 0.0294(4) Uani 1 1 d . . . . .
H89 H 0.257660 0.877908 0.541794 0.035 Uiso 1 1 calc R U . . .
C36 C 0.41402(14) 0.74919(16) 0.48536(15) 0.0294(4) Uani 1 1 d . . . . .
H36 H 0.389975 0.788294 0.523262 0.035 Uiso 1 1 calc R U . . .
C42 C 0.43311(15) 0.84096(16) 0.72572(15) 0.0290(4) Uani 1 1 d . . . . .
H42 H 0.436860 0.794254 0.733918 0.035 Uiso 1 1 calc R U . . .
C48 C 0.92854(16) 0.19193(16) -0.06211(15) 0.0308(4) Uani 1 1 d . . . . .
H48 H 0.927086 0.224683 -0.089666 0.037 Uiso 1 1 calc R U . . .
C45 C 0.88635(13) 0.89051(14) 0.74731(14) 0.0252(4) Uani 1 1 d . . . . .
H45A H 0.938466 0.888613 0.723943 0.030 Uiso 1 1 calc R U . . .
H45B H 0.909701 0.938723 0.808470 0.030 Uiso 1 1 calc R U . . .
C67 C 1.01029(15) 0.40327(15) 0.36693(15) 0.0312(5) Uani 1 1 d . . . . .
H67 H 1.047397 0.454855 0.420364 0.037 Uiso 1 1 calc R U . . .
C16 C 0.65192(15) 0.77396(13) 0.85133(13) 0.0249(4) Uani 1 1 d . . . . .
H16A H 0.590267 0.773040 0.835944 0.030 Uiso 1 1 calc R U . . .
H16B H 0.670591 0.795628 0.913400 0.030 Uiso 1 1 calc R U . . .
C66 C 1.02055(15) 0.39569(15) 0.29076(16) 0.0311(5) Uani 1 1 d . . . . .
H66 H 1.065169 0.442577 0.291663 0.037 Uiso 1 1 calc R U . . .
C90 C 0.19992(16) 0.74976(18) 0.50902(17) 0.0337(5) Uani 1 1 d . . . . .
H90 H 0.223580 0.760296 0.564478 0.040 Uiso 1 1 calc R U . . .
C6 C 0.94729(15) 0.76488(17) 0.53243(17) 0.0323(5) Uani 1 1 d . . . . .
H6 H 0.983205 0.759573 0.573504 0.039 Uiso 1 1 calc R U . . .
C23 C 0.54184(14) 0.58975(14) 0.77258(13) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.73203(15) 0.64392(15) 0.84941(15) 0.0287(4) Uani 1 1 d . . . . .
C40 C 0.36735(18) 0.94946(18) 0.74282(17) 0.0374(5) Uani 1 1 d . . . . .
H40 H 0.325041 0.975890 0.762136 0.045 Uiso 1 1 calc R U . . .
C13 C 0.86691(13) 0.73199(14) 0.67883(13) 0.0236(4) Uani 1 1 d . . . . .
H13A H 0.856443 0.683709 0.691350 0.028 Uiso 1 1 calc R U . . .
H13B H 0.931688 0.755478 0.683353 0.028 Uiso 1 1 calc R U . . .
C54 C 0.84547(19) -0.02227(17) 0.16026(17) 0.0356(5) Uani 1 1 d . . . . .
H54 H 0.892239 -0.030737 0.188682 0.043 Uiso 1 1 calc R U . . .
C9 C 0.81017(16) 0.45375(16) 0.39750(16) 0.0328(5) Uani 1 1 d . . . . .
H9 H 0.841254 0.433185 0.356085 0.039 Uiso 1 1 calc R U . . .
C56 C 0.69237(18) -0.07315(16) 0.07921(15) 0.0347(5) Uani 1 1 d . . . . .
H56 H 0.632896 -0.116972 0.052121 0.042 Uiso 1 1 calc R U . . .
C38 C 0.48300(17) 0.93864(16) 0.67185(17) 0.0328(5) Uani 1 1 d . . . . .
H38 H 0.521574 0.958609 0.644279 0.039 Uiso 1 1 calc R U . . .
C83 C 0.24670(15) 0.87229(16) 0.25083(16) 0.0304(4) Uani 1 1 d . . . . .
H83 H 0.197050 0.887775 0.238904 0.036 Uiso 1 1 calc R U . . .
C44 C 0.82242(13) 0.91192(13) 0.69885(13) 0.0234(4) Uani 1 1 d . . . . .
H44A H 0.848182 0.975819 0.718466 0.028 Uiso 1 1 calc R U . . .
H44B H 0.815774 0.877340 0.636702 0.028 Uiso 1 1 calc R U . . .
C30 C 0.73436(14) 0.95578(13) 0.80274(13) 0.0239(4) Uani 1 1 d . . . . .
H30A H 0.704076 0.995202 0.799874 0.029 Uiso 1 1 calc R U . . .
H30B H 0.798083 0.993185 0.837634 0.029 Uiso 1 1 calc R U . . .
C88 C 0.18856(14) 0.81018(16) 0.41542(15) 0.0282(4) Uani 1 1 d . . . . .
C55 C 0.7589(2) -0.08778(17) 0.11971(17) 0.0382(6) Uani 1 1 d . . . . .
H55 H 0.745877 -0.141495 0.119881 0.046 Uiso 1 1 calc R U . . .
C2 C 0.80258(15) 0.75218(16) 0.46223(15) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.739477 0.737034 0.454502 0.036 Uiso 1 1 calc R U . . .
C39 C 0.42212(17) 0.97861(17) 0.70142(17) 0.0361(5) Uani 1 1 d . . . . .
H39 H 0.418118 1.025317 0.693337 0.043 Uiso 1 1 calc R U . . .
C84 C 0.29520(17) 0.84999(17) 0.19119(17) 0.0351(5) Uani 1 1 d . . . . .
H84 H 0.278150 0.850570 0.140132 0.042 Uiso 1 1 calc R U . . .
C41 C 0.37344(17) 0.88224(18) 0.75644(17) 0.0359(5) Uani 1 1 d . . . . .
H41 H 0.337019 0.864460 0.786641 0.043 Uiso 1 1 calc R U . . .
C60 C 0.63975(18) 0.27225(19) 0.13873(19) 0.0436(6) Uani 1 1 d . . . . .
H60 H 0.628520 0.318877 0.183134 0.052 Uiso 1 1 calc R U . . .
C14 C 0.86196(14) 0.81210(15) 0.82634(13) 0.0259(4) Uani 1 1 d . . . . .
H14A H 0.927721 0.842994 0.855553 0.031 Uiso 1 1 calc R U . . .
H14B H 0.843337 0.752208 0.818642 0.031 Uiso 1 1 calc R U . . .
C12 C 0.71918(18) 0.51379(16) 0.51909(17) 0.0346(5) Uani 1 1 d . . . . .
H12 H 0.688084 0.534065 0.560564 0.042 Uiso 1 1 calc R U . . .
C29 C 0.68847(15) 0.91036(14) 0.84662(14) 0.0260(4) Uani 1 1 d . . . . .
H29A H 0.705581 0.953861 0.908945 0.031 Uiso 1 1 calc R U . . .
H29B H 0.622104 0.888984 0.823407 0.031 Uiso 1 1 calc R U . . .
C62 C 0.59640(16) 0.15320(18) -0.00689(17) 0.0373(5) Uani 1 1 d . . . . .
H62 H 0.555511 0.117510 -0.063226 0.045 Uiso 1 1 calc R U . . .
C24 C 0.47196(15) 0.56800(16) 0.70431(17) 0.0330(5) Uani 1 1 d . . . . .
H24 H 0.483546 0.590415 0.667672 0.040 Uiso 1 1 calc R U . . .
C32 C 0.52832(15) 0.68546(15) 0.46113(15) 0.0316(5) Uani 1 1 d . . . . .
H32 H 0.581470 0.679703 0.482766 0.038 Uiso 1 1 calc R U . . .
C35 C 0.37006(16) 0.69837(17) 0.39811(16) 0.0340(5) Uani 1 1 d . . . . .
H35 H 0.315007 0.701278 0.376457 0.041 Uiso 1 1 calc R U . . .
C76 C 0.11409(15) 0.89799(18) 0.35847(17) 0.0333(5) Uani 1 1 d . . . . .
C70 C 0.26906(15) 0.98757(17) 0.48779(17) 0.0320(5) Uani 1 1 d . . . . .
C15 C 0.81126(14) 0.86423(14) 0.88170(13) 0.0271(4) Uani 1 1 d . . . . .
H15A H 0.813121 0.857049 0.931988 0.033 Uiso 1 1 calc R U . . .
H15B H 0.842006 0.928149 0.903195 0.033 Uiso 1 1 calc R U . . .
C33 C 0.48519(18) 0.63663(17) 0.37334(17) 0.0385(6) Uani 1 1 d . . . . .
H33 H 0.509834 0.598848 0.334769 0.046 Uiso 1 1 calc R U . . .
C34 C 0.40645(17) 0.64316(16) 0.34228(16) 0.0359(5) Uani 1 1 d . . . . .
H34 H 0.377007 0.609627 0.282289 0.043 Uiso 1 1 calc R U . . .
C18 C 0.76691(18) 0.58000(19) 0.80293(19) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.750083 0.550218 0.742042 0.046 Uiso 1 1 calc R U . . .
C82 C 0.26767(15) 0.87291(17) 0.32694(16) 0.0314(5) Uani 1 1 d . . . . .
C91 C 0.14609(18) 0.66541(18) 0.44368(19) 0.0388(5) Uani 1 1 d . . . . .
H91 H 0.131021 0.617377 0.453295 0.047 Uiso 1 1 calc R U . . .
C10 C 0.74759(19) 0.39401(17) 0.40791(17) 0.0387(5) Uani 1 1 d . . . . .
H10 H 0.735353 0.332303 0.373370 0.046 Uiso 1 1 calc R U . . .
C61 C 0.57920(18) 0.2212(2) 0.0569(2) 0.0440(6) Uani 1 1 d . . . . .
H61 H 0.526637 0.232806 0.044819 0.053 Uiso 1 1 calc R U . . .
C3 C 0.84299(19) 0.7846(2) 0.41526(19) 0.0402(6) Uani 1 1 d . . . . .
H3 H 0.808088 0.792769 0.375992 0.048 Uiso 1 1 calc R U . . .
B1 B 0.82641(14) 0.16401(15) 0.11376(14) 0.0209(4) Uani 1 1 d . . . . .
C71 C 0.23644(17) 1.01692(17) 0.55972(18) 0.0368(5) Uani 1 1 d . . . . .
H71 H 0.179464 0.980142 0.555774 0.044 Uiso 1 1 calc R U . . .
C25 C 0.38542(16) 0.51344(18) 0.6902(2) 0.0419(6) Uani 1 1 d . . . . .
H25 H 0.337600 0.498325 0.643608 0.050 Uiso 1 1 calc R U . . .
C81 C 0.05242(17) 0.8277(2) 0.2793(2) 0.0433(6) Uani 1 1 d . . . . .
H81 H 0.068458 0.778615 0.246243 0.052 Uiso 1 1 calc R U . . .
C5 C 0.98661(18) 0.7955(2) 0.4838(2) 0.0444(7) Uani 1 1 d . . . . .
H5 H 1.049510 0.809885 0.490524 0.053 Uiso 1 1 calc R U . . .
C75 C 0.35474(17) 1.04576(19) 0.49986(18) 0.0384(5) Uani 1 1 d . . . . .
H75 H 0.381484 1.028867 0.454349 0.046 Uiso 1 1 calc R U . . .
C77 C 0.08727(18) 0.9701(2) 0.4005(2) 0.0415(6) Uani 1 1 d . . . . .
H77 H 0.127263 1.021003 0.453066 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7569(2) 0.68686(19) 0.93863(18) 0.0441(6) Uani 1 1 d . . . . .
H22 H 0.733119 0.729830 0.970683 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7021(2) 0.42353(18) 0.4688(2) 0.0436(6) Uani 1 1 d . . . . .
H11 H 0.659263 0.381997 0.476029 0.052 Uiso 1 1 calc R U . . .
C28 C 0.52470(18) 0.55700(18) 0.82652(16) 0.0385(6) Uani 1 1 d . . . . .
H28 H 0.572380 0.571607 0.872956 0.046 Uiso 1 1 calc R U . . .
C26 C 0.36821(18) 0.48082(19) 0.7436(2) 0.0468(7) Uani 1 1 d . . . . .
H26 H 0.308741 0.443201 0.733259 0.056 Uiso 1 1 calc R U . . .
C92 C 0.1142(2) 0.65207(19) 0.3632(2) 0.0458(6) Uani 1 1 d . . . . .
H92 H 0.076711 0.594175 0.316815 0.055 Uiso 1 1 calc R U . . .
C72 C 0.28371(19) 1.09723(19) 0.6363(2) 0.0425(6) Uani 1 1 d . . . . .
H72 H 0.259473 1.113770 0.683527 0.051 Uiso 1 1 calc R U . . .
C93 C 0.1366(2) 0.72254(19) 0.34973(18) 0.0433(6) Uani 1 1 d . . . . .
H93 H 0.115666 0.710820 0.293307 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9351(2) 0.8050(2) 0.4263(2) 0.0456(7) Uani 1 1 d . . . . .
H4 H 0.962716 0.825901 0.393322 0.055 Uiso 1 1 calc R U . . .
C80 C -0.03194(19) 0.8268(3) 0.2469(2) 0.0524(8) Uani 1 1 d . . . . .
H80 H -0.072363 0.777047 0.193840 0.063 Uiso 1 1 calc R U . . .
C74 C 0.40121(19) 1.1265(2) 0.5754(2) 0.0458(7) Uani 1 1 d . . . . .
H74 H 0.458182 1.163886 0.580115 0.055 Uiso 1 1 calc R U . . .
C79 C -0.05586(19) 0.8981(3) 0.2922(2) 0.0526(9) Uani 1 1 d . . . . .
H79 H -0.113216 0.897491 0.271194 0.063 Uiso 1 1 calc R U . . .
C85 C 0.36759(18) 0.8272(2) 0.20597(19) 0.0412(6) Uani 1 1 d . . . . .
H85 H 0.400226 0.811143 0.165146 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4372(2) 0.5028(2) 0.8118(2) 0.0510(8) Uani 1 1 d . . . . .
H27 H 0.424977 0.480828 0.848678 0.061 Uiso 1 1 calc R U . . .
C87 C 0.34376(18) 0.8514(2) 0.3404(2) 0.0454(7) Uani 1 1 d . . . . .
H87 H 0.363120 0.853001 0.392295 0.055 Uiso 1 1 calc R U . . .
C73 C 0.3665(2) 1.15333(19) 0.6436(2) 0.0451(6) Uani 1 1 d . . . . .
H73 H 0.398483 1.209241 0.694996 0.054 Uiso 1 1 calc R U . . .
C78 C 0.0034(2) 0.9695(2) 0.3675(3) 0.0509(8) Uani 1 1 d . . . . .
H78 H -0.012192 1.019567 0.398107 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8167(2) 0.6666(2) 0.9806(2) 0.0597(9) Uani 1 1 d . . . . .
H21 H 0.834496 0.696709 1.041475 0.072 Uiso 1 1 calc R U . . .
C86 C 0.3917(2) 0.8279(3) 0.2804(2) 0.0513(8) Uani 1 1 d . . . . .
H86 H 0.441617 0.812349 0.291332 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8504(2) 0.6036(3) 0.9351(3) 0.0649(10) Uani 1 1 d . . . . .
H20 H 0.890318 0.589665 0.964605 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8263(2) 0.5602(3) 0.8462(3) 0.0552(8) Uani 1 1 d . . . . .
H19 H 0.850238 0.517102 0.814833 0.066 Uiso 1 1 calc R U . . .
B2 B 0.21014(16) 0.89365(19) 0.39759(18) 0.0292(5) Uani 1 1 d . . . . .
O5 O 0.8669(4) 0.4766(3) 1.0459(4) 0.0616(13) Uani 0.5 1 d . . P . .
C98 C 0.8529(8) 0.3848(5) 0.8935(7) 0.089(3) Uani 0.5 1 d . . P . .
H98A H 0.830616 0.322022 0.847976 0.133 Uiso 0.5 1 calc R U P . .
H98B H 0.913132 0.415606 0.893660 0.133 Uiso 0.5 1 calc R U P . .
H98C H 0.811564 0.411988 0.883213 0.133 Uiso 0.5 1 calc R U P . .
C99 C 0.8580(8) 0.3922(5) 0.9821(6) 0.080(3) Uani 0.5 1 d . . P . .
H99A H 0.802613 0.347557 0.976711 0.096 Uiso 0.5 1 calc R U P . .
H99B H 0.910272 0.378772 0.999020 0.096 Uiso 0.5 1 calc R U P . .
C100 C 0.8675(9) 0.4843(7) 1.1260(7) 0.096(3) Uani 0.5 1 d . . P . .
H10A H 0.918400 0.470582 1.145241 0.116 Uiso 0.5 1 calc R U P . .
H10B H 0.810724 0.440396 1.119426 0.116 Uiso 0.5 1 calc R U P . .
C101 C 0.8766(7) 0.5756(8) 1.1926(8) 0.112(4) Uani 0.5 1 d . . P . .
H10C H 0.825506 0.588779 1.174393 0.168 Uiso 0.5 1 calc R U P . .
H10D H 0.933141 0.619128 1.199770 0.168 Uiso 0.5 1 calc R U P . .
H10E H 0.877187 0.578546 1.247314 0.168 Uiso 0.5 1 calc R U P . .
O4 O 0.4649(4) 0.3702(4) 0.8988(4) 0.0637(13) Uani 0.5 1 d . . P . .
C94 C 0.3913(6) 0.3025(5) 0.8875(6) 0.071(2) Uani 0.5 1 d . . P . .
H94A H 0.387712 0.309997 0.943739 0.085 Uiso 0.5 1 calc R U P . .
H94B H 0.396883 0.244652 0.852169 0.085 Uiso 0.5 1 calc R U P . .
C96 C 0.5489(6) 0.3731(6) 0.9382(5) 0.067(2) Uani 0.5 1 d . . P . .
H96A H 0.556067 0.316195 0.902585 0.080 Uiso 0.5 1 calc R U P . .
H96B H 0.549383 0.381126 0.995321 0.080 Uiso 0.5 1 calc R U P . .
C95 C 0.3048(6) 0.3050(6) 0.8415(7) 0.079(3) Uani 0.5 1 d . . P . .
H95A H 0.310074 0.299968 0.786993 0.119 Uiso 0.5 1 calc R U P . .
H95B H 0.298186 0.361222 0.878238 0.119 Uiso 0.5 1 calc R U P . .
H95C H 0.251816 0.255382 0.830498 0.119 Uiso 0.5 1 calc R U P . .
C97 C 0.6254(6) 0.4473(7) 0.9478(7) 0.082(3) Uani 0.5 1 d . . P . .
H97A H 0.624928 0.439325 0.891228 0.122 Uiso 0.5 1 calc R U P . .
H97B H 0.682469 0.447703 0.974221 0.122 Uiso 0.5 1 calc R U P . .
H97C H 0.619185 0.503802 0.984403 0.122 Uiso 0.5 1 calc R U P . .


_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
Ni1 O1 2.0551(13) . ?
Ni1 O3 2.0675(14) . ?
Ni1 O2 2.0885(15) . ?
Ni1 N1 2.0989(16) . ?
Ni1 N2 2.0990(17) . ?
Ni1 N3 2.0854(18) . ?
P3 O3 1.5058(15) . ?
P3 C37 1.794(2) . ?
P3 C31 1.794(2) . ?
P3 C43 1.834(2) . ?
P1 O1 1.5068(14) . ?
P1 C1 1.785(2) . ?
P1 C7 1.789(2) . ?
P1 C13 1.827(2) . ?
P2 O2 1.5079(15) . ?
P2 C16 1.828(2) . ?
P2 C23 1.788(2) . ?
P2 C17 1.789(2) . ?
N1 C45 1.498(3) . ?
N1 C13 1.485(3) . ?
N1 C14 1.479(3) . ?
N2 C16 1.473(3) . ?
N2 C29 1.493(3) . ?
N2 C15 1.497(3) . ?
N3 C43 1.484(3) . ?
N3 C44 1.497(3) . ?
N3 C30 1.508(3) . ?
C37 C42 1.389(3) . ?
C37 C38 1.402(3) . ?
C64 C65 1.399(3) . ?
C64 C69 1.407(3) . ?
C64 B1 1.650(3) . ?
C58 C59 1.403(3) . ?
C58 C63 1.402(3) . ?
C58 B1 1.647(3) . ?
C51 H51 0.9500 . ?
C51 C46 1.401(3) . ?
C51 C50 1.400(3) . ?
C46 C47 1.402(3) . ?
C46 B1 1.649(3) . ?
C52 C57 1.407(3) . ?
C52 C53 1.402(3) . ?
C52 B1 1.649(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.397(3) . ?
C31 C36 1.391(3) . ?
C31 C32 1.404(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.399(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(3) . ?
C68 C67 1.387(3) . ?
C69 H69 0.9500 . ?
C1 C6 1.399(3) . ?
C1 C2 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.382(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.394(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(3) . ?
C63 H63 0.9500 . ?
C63 C62 1.391(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.385(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C48 1.401(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(3) . ?
C89 C88 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.394(3) . ?
C48 H48 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.522(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.377(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C66 H66 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.370(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.395(3) . ?
C17 C18 1.401(4) . ?
C17 C22 1.393(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.389(4) . ?
C40 C41 1.390(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C55 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.383(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.396(3) . ?
C83 C82 1.391(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.524(3) . ?
C88 C93 1.400(4) . ?
C88 B2 1.664(3) . ?
C55 H55 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C39 H39 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.376(4) . ?
C41 H41 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.392(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C62 H62 0.9500 . ?
C62 C61 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(4) . ?
C76 C81 1.404(4) . ?
C76 C77 1.404(4) . ?
C76 B2 1.659(3) . ?
C70 C71 1.407(4) . ?
C70 C75 1.412(3) . ?
C70 B2 1.640(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C82 C87 1.410(3) . ?
C82 B2 1.649(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C61 H61 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.405(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.364(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.383(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.403(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(4) . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(4) . ?
C93 H93 0.9500 . ?
C4 H4 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.374(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.370(5) . ?
C79 H79 0.9500 . ?
C79 C78 1.362(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.366(4) . ?
C27 H27 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.397(4) . ?
C73 H73 0.9500 . ?
C78 H78 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.370(6) . ?
C86 H86 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.388(6) . ?
C19 H19 0.9500 . ?
O5 C99 1.394(9) . ?
O5 C100 1.409(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C99 1.560(13) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.497(14) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
O4 C94 1.373(9) . ?
O4 C96 1.425(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.558(13) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.485(12) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 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
O1 Ni1 O3 94.73(5) . . ?
O1 Ni1 O2 92.61(6) . . ?
O1 Ni1 N1 86.77(6) . . ?
O1 Ni1 N2 170.89(6) . . ?
O1 Ni1 N3 95.84(6) . . ?
O3 Ni1 O2 93.51(6) . . ?
O3 Ni1 N1 171.18(6) . . ?
O3 Ni1 N2 94.35(6) . . ?
O3 Ni1 N3 86.21(6) . . ?
O2 Ni1 N1 95.11(6) . . ?
O2 Ni1 N2 86.08(6) . . ?
N1 Ni1 N2 84.37(7) . . ?
N3 Ni1 O2 171.54(6) . . ?
N3 Ni1 N1 84.99(7) . . ?
N3 Ni1 N2 85.51(7) . . ?
O3 P3 C37 113.19(9) . . ?
O3 P3 C31 112.94(9) . . ?
O3 P3 C43 107.73(9) . . ?
C37 P3 C43 109.55(10) . . ?
C31 P3 C37 106.34(10) . . ?
C31 P3 C43 106.88(9) . . ?
O1 P1 C1 112.19(9) . . ?
O1 P1 C7 111.99(9) . . ?
O1 P1 C13 107.43(9) . . ?
C1 P1 C7 106.48(10) . . ?
C1 P1 C13 111.65(10) . . ?
C7 P1 C13 107.04(10) . . ?
O2 P2 C16 106.89(9) . . ?
O2 P2 C23 113.77(9) . . ?
O2 P2 C17 112.37(10) . . ?
C23 P2 C16 104.81(10) . . ?
C23 P2 C17 107.45(11) . . ?
C17 P2 C16 111.33(11) . . ?
P1 O1 Ni1 114.86(8) . . ?
P3 O3 Ni1 113.93(8) . . ?
P2 O2 Ni1 114.77(8) . . ?
C45 N1 Ni1 108.45(12) . . ?
C13 N1 Ni1 108.06(12) . . ?
C13 N1 C45 112.25(16) . . ?
C14 N1 Ni1 105.01(12) . . ?
C14 N1 C45 112.02(16) . . ?
C14 N1 C13 110.68(16) . . ?
C16 N2 Ni1 108.54(12) . . ?
C16 N2 C29 111.47(16) . . ?
C16 N2 C15 112.61(17) . . ?
C29 N2 Ni1 103.39(12) . . ?
C29 N2 C15 111.66(16) . . ?
C15 N2 Ni1 108.68(13) . . ?
C43 N3 Ni1 108.22(12) . . ?
C43 N3 C44 110.30(15) . . ?
C43 N3 C30 113.19(16) . . ?
C44 N3 Ni1 105.03(12) . . ?
C44 N3 C30 111.50(15) . . ?
C30 N3 Ni1 108.20(12) . . ?
C42 C37 P3 119.21(17) . . ?
C42 C37 C38 120.71(19) . . ?
C38 C37 P3 119.64(16) . . ?
C65 C64 C69 115.04(19) . . ?
C65 C64 B1 122.85(18) . . ?
C69 C64 B1 121.94(18) . . ?
C59 C58 B1 123.11(18) . . ?
C63 C58 C59 114.89(19) . . ?
C63 C58 B1 121.98(18) . . ?
C46 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C50 C51 C46 123.09(19) . . ?
C51 C46 C47 114.98(18) . . ?
C51 C46 B1 122.86(18) . . ?
C47 C46 B1 121.85(18) . . ?
C57 C52 B1 124.46(19) . . ?
C53 C52 C57 115.2(2) . . ?
C53 C52 B1 120.24(18) . . ?
C52 C57 H57 119.1 . . ?
C56 C57 C52 121.7(2) . . ?
C56 C57 H57 119.1 . . ?
C36 C31 P3 122.25(16) . . ?
C36 C31 C32 119.3(2) . . ?
C32 C31 P3 118.39(16) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 C64 122.6(2) . . ?
C66 C65 H65 118.7 . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.3(2) . . ?
C64 C69 H69 118.6 . . ?
C68 C69 C64 122.7(2) . . ?
C68 C69 H69 118.6 . . ?
C6 C1 P1 121.17(17) . . ?
C2 C1 P1 118.35(16) . . ?
C2 C1 C6 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.10(19) . . ?
C49 C50 H50 119.9 . . ?
C8 C7 P1 122.05(16) . . ?
C12 C7 P1 117.81(16) . . ?
C12 C7 C8 120.1(2) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 C58 122.6(2) . . ?
C60 C59 H59 118.7 . . ?
C58 C63 H63 118.2 . . ?
C62 C63 C58 123.5(2) . . ?
C62 C63 H63 118.2 . . ?
C50 C49 H49 120.6 . . ?
C50 C49 C48 118.8(2) . . ?
C48 C49 H49 120.6 . . ?
P3 C43 H43A 109.8 . . ?
P3 C43 H43B 109.8 . . ?
N3 C43 P3 109.46(13) . . ?
N3 C43 H43A 109.8 . . ?
N3 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C46 C47 H47 118.7 . . ?
C48 C47 C46 122.6(2) . . ?
C48 C47 H47 118.7 . . ?
C52 C53 H53 118.1 . . ?
C54 C53 C52 123.8(2) . . ?
C54 C53 H53 118.1 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C90 C89 H89 118.4 . . ?
C90 C89 C88 123.1(2) . . ?
C88 C89 H89 118.4 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C42 H42 120.3 . . ?
C37 C42 C41 119.3(2) . . ?
C41 C42 H42 120.3 . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
N1 C45 H45A 109.0 . . ?
N1 C45 H45B 109.0 . . ?
N1 C45 C44 113.07(16) . . ?
H45A C45 H45B 107.8 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C68 C67 H67 120.7 . . ?
C66 C67 C68 118.6(2) . . ?
C66 C67 H67 120.7 . . ?
P2 C16 H16A 109.8 . . ?
P2 C16 H16B 109.8 . . ?
N2 C16 P2 109.51(14) . . ?
N2 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C65 C66 H66 119.6 . . ?
C67 C66 C65 120.7(2) . . ?
C67 C66 H66 119.6 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.7(2) . . ?
C91 C90 H90 119.7 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C24 C23 P2 117.87(18) . . ?
C24 C23 C28 120.2(2) . . ?
C28 C23 P2 121.93(18) . . ?
C18 C17 P2 117.32(18) . . ?
C22 C17 P2 123.1(2) . . ?
C22 C17 C18 119.5(2) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
P1 C13 H13A 109.9 . . ?
P1 C13 H13B 109.9 . . ?
N1 C13 P1 109.06(13) . . ?
N1 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C57 C56 H56 119.5 . . ?
C55 C56 C57 121.1(2) . . ?
C55 C56 H56 119.5 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C84 C83 H83 118.5 . . ?
C82 C83 H83 118.5 . . ?
C82 C83 C84 123.1(2) . . ?
N3 C44 C45 110.89(16) . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
N3 C30 H30A 109.1 . . ?
N3 C30 H30B 109.1 . . ?
N3 C30 C29 112.42(16) . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C89 C88 C93 114.4(2) . . ?
C89 C88 B2 124.0(2) . . ?
C93 C88 B2 121.6(2) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 C54 118.8(2) . . ?
C56 C55 H55 120.6 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.3(2) . . ?
C85 C84 H84 119.8 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.9(2) . . ?
C40 C41 H41 120.1 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
N1 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
N1 C14 C15 110.29(17) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H12 120.2 . . ?
N2 C29 C30 111.24(17) . . ?
N2 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C63 C62 H62 120.2 . . ?
C61 C62 C63 119.7(2) . . ?
C61 C62 H62 120.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C81 C76 C77 114.7(2) . . ?
C81 C76 B2 121.4(2) . . ?
C77 C76 B2 123.9(2) . . ?
C71 C70 C75 114.6(2) . . ?
C71 C70 B2 121.7(2) . . ?
C75 C70 B2 123.7(2) . . ?
N2 C15 C14 112.12(16) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C83 C82 C87 114.6(2) . . ?
C83 C82 B2 125.5(2) . . ?
C87 C82 B2 119.9(2) . . ?
C90 C91 H91 120.9 . . ?
C90 C91 C92 118.2(2) . . ?
C92 C91 H91 120.9 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.1(2) . . ?
C62 C61 H61 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C58 B1 C64 108.51(16) . . ?
C58 B1 C46 110.50(16) . . ?
C58 B1 C52 110.96(16) . . ?
C46 B1 C64 108.23(15) . . ?
C52 B1 C64 110.38(16) . . ?
C52 B1 C46 108.21(16) . . ?
C70 C71 H71 118.5 . . ?
C72 C71 C70 123.0(2) . . ?
C72 C71 H71 118.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C76 C81 H81 118.6 . . ?
C76 C81 C80 122.9(3) . . ?
C80 C81 H81 118.6 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C70 C75 H75 118.8 . . ?
C74 C75 C70 122.5(3) . . ?
C74 C75 H75 118.8 . . ?
C76 C77 H77 118.9 . . ?
C78 C77 C76 122.2(3) . . ?
C78 C77 H77 118.9 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.5(3) . . ?
C93 C92 H92 119.7 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 119.9(3) . . ?
C73 C72 H72 120.0 . . ?
C88 C93 H93 118.5 . . ?
C92 C93 C88 123.1(3) . . ?
C92 C93 H93 118.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C81 C80 H80 120.1 . . ?
C79 C80 C81 119.8(3) . . ?
C79 C80 H80 120.1 . . ?
C75 C74 H74 119.4 . . ?
C73 C74 C75 121.2(3) . . ?
C73 C74 H74 119.4 . . ?
C80 C79 H79 120.3 . . ?
C78 C79 C80 119.4(3) . . ?
C78 C79 H79 120.3 . . ?
C84 C85 H85 120.6 . . ?
C86 C85 C84 118.9(3) . . ?
C86 C85 H85 120.6 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C82 C87 H87 118.8 . . ?
C86 C87 C82 122.5(3) . . ?
C86 C87 H87 118.8 . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.8(3) . . ?
C74 C73 H73 120.6 . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.9(3) . . ?
C79 C78 H78 119.6 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C85 C86 C87 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C76 B2 C88 109.93(18) . . ?
C70 B2 C88 109.59(19) . . ?
C70 B2 C76 109.4(2) . . ?
C70 B2 C82 111.11(19) . . ?
C82 B2 C88 106.41(19) . . ?
C82 B2 C76 110.32(19) . . ?
C99 O5 C100 113.3(7) . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
O5 C99 C98 111.9(6) . . ?
O5 C99 H99A 109.2 . . ?
O5 C99 H99B 109.2 . . ?
C98 C99 H99A 109.2 . . ?
C98 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
O5 C100 H10A 109.3 . . ?
O5 C100 H10B 109.3 . . ?
O5 C100 C101 111.8(10) . . ?
H10A C100 H10B 107.9 . . ?
C101 C100 H10A 109.3 . . ?
C101 C100 H10B 109.3 . . ?
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 . . ?
C94 O4 C96 113.6(7) . . ?
O4 C94 H94A 110.0 . . ?
O4 C94 H94B 110.0 . . ?
O4 C94 C95 108.4(7) . . ?
H94A C94 H94B 108.4 . . ?
C95 C94 H94A 110.0 . . ?
C95 C94 H94B 110.0 . . ?
O4 C96 H96A 109.5 . . ?
O4 C96 H96B 109.5 . . ?
O4 C96 C97 110.7(7) . . ?
H96A C96 H96B 108.1 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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_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
Ni1 N1 C45 C44 -17.2(2) . . . . ?
Ni1 N1 C13 P1 39.33(15) . . . . ?
Ni1 N1 C14 C15 -46.19(18) . . . . ?
Ni1 N2 C16 P2 40.40(16) . . . . ?
Ni1 N2 C29 C30 -46.31(18) . . . . ?
Ni1 N2 C15 C14 -19.9(2) . . . . ?
Ni1 N3 C43 P3 38.10(15) . . . . ?
Ni1 N3 C44 C45 -44.35(18) . . . . ?
Ni1 N3 C30 C29 -17.2(2) . . . . ?
P3 C37 C42 C41 -171.26(19) . . . . ?
P3 C37 C38 C39 170.1(2) . . . . ?
P3 C31 C36 C35 -178.66(18) . . . . ?
P3 C31 C32 C33 -179.4(2) . . . . ?
P1 C1 C6 C5 171.8(2) . . . . ?
P1 C1 C2 C3 -173.3(2) . . . . ?
P1 C7 C8 C9 -176.71(17) . . . . ?
P1 C7 C12 C11 177.0(2) . . . . ?
P2 C23 C24 C25 -178.94(19) . . . . ?
P2 C23 C28 C27 178.4(2) . . . . ?
P2 C17 C18 C19 -177.0(2) . . . . ?
P2 C17 C22 C21 177.3(2) . . . . ?
O1 P1 C1 C6 158.26(18) . . . . ?
O1 P1 C1 C2 -27.9(2) . . . . ?
O1 P1 C7 C8 137.23(17) . . . . ?
O1 P1 C7 C12 -40.0(2) . . . . ?
O1 P1 C13 N1 -29.09(16) . . . . ?
O3 P3 C37 C42 -21.1(2) . . . . ?
O3 P3 C37 C38 166.51(18) . . . . ?
O3 P3 C31 C36 125.43(18) . . . . ?
O3 P3 C31 C32 -53.4(2) . . . . ?
O3 P3 C43 N3 -21.72(16) . . . . ?
O2 P2 C16 N2 -30.57(17) . . . . ?
O2 P2 C23 C24 -32.8(2) . . . . ?
O2 P2 C23 C28 148.5(2) . . . . ?
O2 P2 C17 C18 -34.4(2) . . . . ?
O2 P2 C17 C22 149.0(2) . . . . ?
N1 C45 C44 N3 42.3(2) . . . . ?
N1 C14 C15 N2 45.6(2) . . . . ?
N3 C30 C29 N2 44.2(2) . . . . ?
C37 P3 O3 Ni1 -127.30(10) . . . . ?
C37 P3 C31 C36 0.7(2) . . . . ?
C37 P3 C31 C32 -178.18(18) . . . . ?
C37 P3 C43 N3 101.81(15) . . . . ?
C37 C42 C41 C40 1.1(4) . . . . ?
C37 C38 C39 C40 1.1(4) . . . . ?
C64 C65 C66 C67 1.2(3) . . . . ?
C58 C59 C60 C61 -0.8(5) . . . . ?
C58 C63 C62 C61 0.4(4) . . . . ?
C51 C46 C47 C48 0.1(3) . . . . ?
C51 C46 B1 C64 87.8(2) . . . . ?
C51 C46 B1 C58 -153.48(18) . . . . ?
C51 C46 B1 C52 -31.8(2) . . . . ?
C51 C50 C49 C48 1.0(3) . . . . ?
C46 C51 C50 C49 -1.6(3) . . . . ?
C46 C47 C48 C49 -0.7(4) . . . . ?
C52 C57 C56 C55 -0.9(3) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C57 C52 C53 C54 0.7(3) . . . . ?
C57 C52 B1 C64 143.61(19) . . . . ?
C57 C52 B1 C58 23.3(3) . . . . ?
C57 C52 B1 C46 -98.1(2) . . . . ?
C57 C56 C55 C54 1.0(3) . . . . ?
C31 P3 O3 Ni1 111.78(10) . . . . ?
C31 P3 C37 C42 103.49(19) . . . . ?
C31 P3 C37 C38 -68.9(2) . . . . ?
C31 P3 C43 N3 -143.37(13) . . . . ?
C31 C36 C35 C34 -1.9(4) . . . . ?
C31 C32 C33 C34 -1.9(4) . . . . ?
C65 C64 C69 C68 1.7(3) . . . . ?
C65 C64 B1 C58 -90.8(2) . . . . ?
C65 C64 B1 C46 29.1(3) . . . . ?
C65 C64 B1 C52 147.41(19) . . . . ?
C68 C67 C66 C65 -0.1(3) . . . . ?
C69 C64 C65 C66 -1.9(3) . . . . ?
C69 C64 B1 C58 84.3(2) . . . . ?
C69 C64 B1 C46 -155.80(18) . . . . ?
C69 C64 B1 C52 -37.5(2) . . . . ?
C69 C68 C67 C66 -0.2(3) . . . . ?
C1 P1 O1 Ni1 -119.35(10) . . . . ?
C1 P1 C7 C8 14.3(2) . . . . ?
C1 P1 C7 C12 -162.93(18) . . . . ?
C1 P1 C13 N1 94.32(15) . . . . ?
C1 C6 C5 C4 1.5(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C50 C51 C46 C47 1.0(3) . . . . ?
C50 C51 C46 B1 -172.72(18) . . . . ?
C50 C49 C48 C47 0.1(3) . . . . ?
C7 P1 O1 Ni1 120.98(10) . . . . ?
C7 P1 C1 C6 -78.9(2) . . . . ?
C7 P1 C1 C2 94.92(19) . . . . ?
C7 P1 C13 N1 -149.53(14) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C7 C12 C11 C10 -0.2(4) . . . . ?
C59 C58 C63 C62 -0.7(4) . . . . ?
C59 C58 B1 C64 -15.8(3) . . . . ?
C59 C58 B1 C46 -134.3(2) . . . . ?
C59 C58 B1 C52 105.7(2) . . . . ?
C59 C60 C61 C62 0.4(5) . . . . ?
C63 C58 C59 C60 0.9(4) . . . . ?
C63 C58 B1 C64 165.4(2) . . . . ?
C63 C58 B1 C46 46.9(3) . . . . ?
C63 C58 B1 C52 -73.2(3) . . . . ?
C63 C62 C61 C60 -0.2(5) . . . . ?
C43 P3 O3 Ni1 -6.01(11) . . . . ?
C43 P3 C37 C42 -141.34(18) . . . . ?
C43 P3 C37 C38 46.3(2) . . . . ?
C43 P3 C31 C36 -116.27(19) . . . . ?
C43 P3 C31 C32 64.9(2) . . . . ?
C43 N3 C44 C45 -160.74(16) . . . . ?
C43 N3 C30 C29 102.8(2) . . . . ?
C47 C46 B1 C64 -85.5(2) . . . . ?
C47 C46 B1 C58 33.2(3) . . . . ?
C47 C46 B1 C52 154.88(19) . . . . ?
C53 C52 C57 C56 0.0(3) . . . . ?
C53 C52 B1 C64 -40.1(2) . . . . ?
C53 C52 B1 C58 -160.44(18) . . . . ?
C53 C52 B1 C46 78.2(2) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C89 C90 C91 C92 1.3(4) . . . . ?
C89 C88 C93 C92 3.3(4) . . . . ?
C89 C88 B2 C76 -123.1(2) . . . . ?
C89 C88 B2 C70 -2.7(3) . . . . ?
C89 C88 B2 C82 117.5(2) . . . . ?
C36 C31 C32 C33 1.7(4) . . . . ?
C36 C35 C34 C33 1.7(4) . . . . ?
C42 C37 C38 C39 -2.1(4) . . . . ?
C45 N1 C13 P1 -80.21(17) . . . . ?
C45 N1 C14 C15 71.3(2) . . . . ?
C67 C68 C69 C64 -0.6(3) . . . . ?
C16 P2 O2 Ni1 5.24(12) . . . . ?
C16 P2 C23 C24 83.60(19) . . . . ?
C16 P2 C23 C28 -95.1(2) . . . . ?
C16 P2 C17 C18 -154.24(18) . . . . ?
C16 P2 C17 C22 29.1(2) . . . . ?
C16 N2 C29 C30 -162.72(17) . . . . ?
C16 N2 C15 C14 100.4(2) . . . . ?
C90 C89 C88 C93 -2.0(3) . . . . ?
C90 C89 C88 B2 178.6(2) . . . . ?
C90 C91 C92 C93 0.0(4) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C5 C4 C3 0.1(5) . . . . ?
C23 P2 O2 Ni1 120.43(10) . . . . ?
C23 P2 C16 N2 -151.64(15) . . . . ?
C23 P2 C17 C18 91.5(2) . . . . ?
C23 P2 C17 C22 -85.1(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C23 C28 C27 C26 0.7(5) . . . . ?
C17 P2 O2 Ni1 -117.18(10) . . . . ?
C17 P2 C16 N2 92.49(16) . . . . ?
C17 P2 C23 C24 -157.88(18) . . . . ?
C17 P2 C23 C28 23.4(2) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C17 C22 C21 C20 -1.2(5) . . . . ?
C13 P1 O1 Ni1 3.72(12) . . . . ?
C13 P1 C1 C6 37.6(2) . . . . ?
C13 P1 C1 C2 -148.59(17) . . . . ?
C13 P1 C7 C8 -105.28(19) . . . . ?
C13 P1 C7 C12 77.5(2) . . . . ?
C13 N1 C45 C44 102.15(19) . . . . ?
C13 N1 C14 C15 -162.58(16) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C38 C37 C42 C41 1.1(4) . . . . ?
C83 C84 C85 C86 -0.9(4) . . . . ?
C83 C82 C87 C86 -2.5(4) . . . . ?
C83 C82 B2 C88 128.3(2) . . . . ?
C83 C82 B2 C76 9.0(3) . . . . ?
C83 C82 B2 C70 -112.5(3) . . . . ?
C44 N3 C43 P3 152.49(13) . . . . ?
C44 N3 C30 C29 -132.18(18) . . . . ?
C30 N3 C43 P3 -81.81(17) . . . . ?
C30 N3 C44 C45 72.6(2) . . . . ?
C88 C89 C90 C91 -0.3(4) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C39 C40 C41 C42 -2.2(4) . . . . ?
C84 C83 C82 C87 1.6(4) . . . . ?
C84 C83 C82 B2 -176.7(2) . . . . ?
C84 C85 C86 C87 0.0(5) . . . . ?
C41 C40 C39 C38 1.1(4) . . . . ?
C14 N1 C45 C44 -132.60(18) . . . . ?
C14 N1 C13 P1 153.81(13) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C29 N2 C16 P2 153.63(14) . . . . ?
C29 N2 C15 C14 -133.33(18) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C76 C81 C80 C79 1.9(4) . . . . ?
C76 C77 C78 C79 -0.3(4) . . . . ?
C70 C71 C72 C73 1.2(4) . . . . ?
C70 C75 C74 C73 1.2(4) . . . . ?
C15 N2 C16 P2 -79.97(18) . . . . ?
C15 N2 C29 C30 70.4(2) . . . . ?
C18 C17 C22 C21 0.7(4) . . . . ?
C82 C83 C84 C85 0.0(4) . . . . ?
C82 C87 C86 C85 1.7(5) . . . . ?
C91 C92 C93 C88 -2.5(5) . . . . ?
B1 C64 C65 C66 173.42(19) . . . . ?
B1 C64 C69 C68 -173.76(19) . . . . ?
B1 C58 C59 C60 -178.0(2) . . . . ?
B1 C58 C63 C62 178.2(2) . . . . ?
B1 C46 C47 C48 173.9(2) . . . . ?
B1 C52 C57 C56 176.49(19) . . . . ?
B1 C52 C53 C54 -175.9(2) . . . . ?
C71 C70 C75 C74 -2.1(4) . . . . ?
C71 C70 B2 C88 -58.8(3) . . . . ?
C71 C70 B2 C76 61.8(3) . . . . ?
C71 C70 B2 C82 -176.1(2) . . . . ?
C71 C72 C73 C74 -2.1(4) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C81 C76 C77 C78 2.9(4) . . . . ?
C81 C76 B2 C88 -62.6(3) . . . . ?
C81 C76 B2 C70 177.0(2) . . . . ?
C81 C76 B2 C82 54.4(3) . . . . ?
C81 C80 C79 C78 1.1(4) . . . . ?
C75 C70 C71 C72 0.9(4) . . . . ?
C75 C70 B2 C88 122.1(2) . . . . ?
C75 C70 B2 C76 -117.3(2) . . . . ?
C75 C70 B2 C82 4.8(3) . . . . ?
C75 C74 C73 C72 1.0(4) . . . . ?
C77 C76 C81 C80 -3.8(4) . . . . ?
C77 C76 B2 C88 117.0(2) . . . . ?
C77 C76 B2 C70 -3.4(3) . . . . ?
C77 C76 B2 C82 -126.0(2) . . . . ?
C22 C17 C18 C19 -0.3(4) . . . . ?
C22 C21 C20 C19 1.2(6) . . . . ?
C28 C23 C24 C25 -0.2(4) . . . . ?
C93 C88 B2 C76 57.6(3) . . . . ?
C93 C88 B2 C70 177.9(2) . . . . ?
C93 C88 B2 C82 -61.9(3) . . . . ?
C80 C79 C78 C77 -1.9(4) . . . . ?
C87 C82 B2 C88 -50.0(3) . . . . ?
C87 C82 B2 C76 -169.2(2) . . . . ?
C87 C82 B2 C70 69.2(3) . . . . ?
C21 C20 C19 C18 -0.7(5) . . . . ?
B2 C88 C93 C92 -177.2(3) . . . . ?
B2 C76 C81 C80 175.9(2) . . . . ?
B2 C76 C77 C78 -176.7(2) . . . . ?
B2 C70 C71 C72 -178.3(2) . . . . ?
B2 C70 C75 C74 177.1(2) . . . . ?
B2 C82 C87 C86 176.0(3) . . . . ?
C99 O5 C100 C101 -179.7(9) . . . . ?
C100 O5 C99 C98 177.2(9) . . . . ?
C94 O4 C96 C97 179.6(7) . . . . ?
C96 O4 C94 C95 -178.2(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 3.077
_oxdiff_exptl_absorpt_empirical_full_min 0.469
####################################################################### 
# 
# 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_2025rk_ZnbnDOTPphNO3_autored
_database_code_depnum_ccdc_archive 'CCDC 2516149'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
loop_
_audit_author_email
Rhys.King@soton.ac.uk
_chemical_formula_moiety         'C54 H59 N4 O3 P3 Zn, 2(N O3), 6[C2H3N]'
_chemical_formula_sum            'C66 H77 N12 O9 P3 Zn1'
_chemical_formula_weight         1340.739
_chemical_oxdiff_formula         'Zn N O P C H '
_chemical_oxdiff_usercomment     'CSD: NOLQEK'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.9010(2)
_cell_length_b                   19.0309(3)
_cell_length_c                   24.1395(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.696(2)
_cell_angle_gamma                90
_cell_volume                     5926.24(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4870
_cell_measurement_theta_min      2.5340
_cell_oxdiff_angle_alpha         90.0157(12)
_cell_oxdiff_angle_beta          90.7037(12)
_cell_oxdiff_angle_gamma         89.9788(11)
_cell_oxdiff_length_a            12.90174(18)
_cell_oxdiff_length_b            19.0302(3)
_cell_oxdiff_length_c            24.1390(4)
_cell_oxdiff_measurement_reflns_used 23367
_cell_oxdiff_volume              5926.22(15)
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2820.284
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of MeCN and Et2O  by slow evaporation'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9835
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74586
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9835
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  31.00   0.50    8.24    --   11.06 -69.00 -42.00  140
  2  ω    -39.00   7.00   0.50    8.24    --  -12.47 -69.00 -42.00   92
  3  ω    -32.00  33.00   0.50    8.24    --  -12.47  69.00  89.00  130
  4  ω    -70.00 -22.00   0.50    8.24    --   11.06 -19.00  90.00   96
  5  ω    -35.00  18.00   0.50    8.24    --  -12.47  77.00 120.00  106
  6  ω     16.00  68.00   0.50    8.24    --  -12.47  19.00  30.00  104
  7  ω     16.00  68.00   0.50    8.24    --  -12.47  19.00-120.00  104
  8  ω    -35.00  14.00   0.50    8.24    --  -12.47  77.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_measurement_exp_name 2025rk_ZnbnDOTPphNO3.par
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                11485
_reflns_number_total             14769
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.3139
_refine_diff_density_min         -0.8289
_refine_diff_density_rms         0.1310
_refine_ls_d_res_high            0.7448
_refine_ls_d_res_low             9.8017
_refine_ls_goodness_of_fit_ref   1.0438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    106
_refine_ls_number_parameters     658
_refine_ls_number_reflns         14769
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.0415
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+12.9725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          
'The solvent masking approach was used to treat disordered solvent, probably MeCN,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O6 \\sim N5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O6) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C22(H22a,H22b), C35(H35a,H35b),
 C42(H42a,H42b)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.34848(3) 0.306825(17) 0.219488(14) 0.01842(10) Uani 1.000000 . U
P1 P 0.55243(6) 0.14007(4) 0.32079(3) 0.02070(16) Uani 1.000000 . U
P2 P 0.15105(7) 0.21017(4) 0.21973(4) 0.02632(19) Uani 1.000000 . U
P3 P 0.38120(7) 0.41900(4) 0.31297(3) 0.02398(18) Uani 1.000000 . U
O1 O 0.57426(19) 0.08139(11) 0.28199(9) 0.0278(5) Uani 1.000000 . U
O2 O 0.22770(19) 0.25380(13) 0.25292(10) 0.0333(6) Uani 1.000000 . U
O3 O 0.30066(18) 0.38120(13) 0.27828(10) 0.0318(5) Uani 1.000000 . U
N1 N 0.4643(2) 0.22437(13) 0.23348(10) 0.0204(5) Uani 1.000000 . U
N2 N 0.3027(2) 0.22127(14) 0.14637(11) 0.0236(5) Uani 1.000000 . U
N3 N 0.3281(2) 0.37261(13) 0.14839(10) 0.0203(5) Uani 1.000000 . U
N4 N 0.5007(2) 0.37358(13) 0.22981(10) 0.0203(5) Uani 1.000000 . U
C1 C 0.4416(3) 0.16144(15) 0.19861(13) 0.0239(6) Uani 1.000000 . U
H1a H 0.5056(3) 0.13327(15) 0.19471(13) 0.0287(8) Uiso 1.000000 R .
H1b H 0.3894(3) 0.13186(15) 0.21724(13) 0.0287(8) Uiso 1.000000 R .
C2 C 0.4012(2) 0.18186(16) 0.14154(13) 0.0232(6) Uani 1.000000 . U
H2a H 0.3896(2) 0.13905(16) 0.11900(13) 0.0278(7) Uiso 1.000000 R .
H2b H 0.4532(2) 0.21133(16) 0.12265(13) 0.0278(7) Uiso 1.000000 R .
C3 C 0.2786(3) 0.26359(16) 0.09703(13) 0.0247(6) Uani 1.000000 . U
H3a H 0.2936(3) 0.23595(16) 0.06332(13) 0.0296(8) Uiso 1.000000 R .
H3b H 0.2039(3) 0.27551(16) 0.09645(13) 0.0296(8) Uiso 1.000000 R .
C4 C 0.3419(2) 0.33028(16) 0.09687(12) 0.0213(6) Uani 1.000000 . U
H4a H 0.3213(2) 0.35906(16) 0.06439(12) 0.0255(7) Uiso 1.000000 R .
H4b H 0.4161(2) 0.31814(16) 0.09307(12) 0.0255(7) Uiso 1.000000 R .
C5 C 0.4094(2) 0.42854(15) 0.15110(12) 0.0210(6) Uani 1.000000 . U
H5a H 0.3858(2) 0.46678(15) 0.17572(12) 0.0252(7) Uiso 1.000000 R .
H5b H 0.4189(2) 0.44860(15) 0.11365(12) 0.0252(7) Uiso 1.000000 R .
C6 C 0.5119(2) 0.40076(15) 0.17235(12) 0.0201(6) Uani 1.000000 . U
H6a H 0.5362(2) 0.36255(15) 0.14786(12) 0.0242(7) Uiso 1.000000 R .
H6b H 0.5643(2) 0.43879(15) 0.17200(12) 0.0242(7) Uiso 1.000000 R .
C7 C 0.5856(2) 0.32496(16) 0.24494(13) 0.0238(6) Uani 1.000000 . U
H7a H 0.5895(2) 0.31999(16) 0.28574(13) 0.0286(8) Uiso 1.000000 R .
H7b H 0.6524(2) 0.34437(16) 0.23217(13) 0.0286(8) Uiso 1.000000 R .
C8 C 0.5674(2) 0.25321(16) 0.21863(13) 0.0233(6) Uani 1.000000 . U
H8a H 0.6223(2) 0.22037(16) 0.23128(13) 0.0279(7) Uiso 1.000000 R .
H8b H 0.5717(2) 0.25744(16) 0.17785(13) 0.0279(7) Uiso 1.000000 R .
C9 C 0.4585(2) 0.20490(15) 0.29316(12) 0.0202(6) Uani 1.000000 . U
H9a H 0.3880(2) 0.18654(15) 0.29994(12) 0.0242(7) Uiso 1.000000 R .
H9b H 0.4662(2) 0.24852(15) 0.31517(12) 0.0242(7) Uiso 1.000000 R .
C10 C 0.6683(2) 0.18799(17) 0.33855(14) 0.0252(6) Uani 1.000000 . U
C11 C 0.6685(3) 0.24520(17) 0.37487(14) 0.0288(7) Uani 1.000000 . U
H11 H 0.6072(3) 0.25733(17) 0.39403(14) 0.0346(8) Uiso 1.000000 R .
C12 C 0.7582(3) 0.2843(2) 0.38296(18) 0.0417(9) Uani 1.000000 . U
H12 H 0.7584(3) 0.3229(2) 0.40787(18) 0.0500(11) Uiso 1.000000 R .
C13 C 0.8464(3) 0.2670(3) 0.3549(2) 0.0528(12) Uani 1.000000 . U
H13 H 0.9072(3) 0.2946(3) 0.3599(2) 0.0634(15) Uiso 1.000000 R .
C14 C 0.8478(3) 0.2101(3) 0.3196(2) 0.0514(12) Uani 1.000000 . U
H14 H 0.9100(3) 0.1981(3) 0.3012(2) 0.0617(14) Uiso 1.000000 R .
C15 C 0.7592(3) 0.1703(2) 0.31088(17) 0.0353(8) Uani 1.000000 . U
H15 H 0.7603(3) 0.1313(2) 0.28631(17) 0.0423(10) Uiso 1.000000 R .
C16 C 0.4892(2) 0.11132(15) 0.38311(13) 0.0205(6) Uani 1.000000 . U
C17 C 0.5311(2) 0.11889(16) 0.43608(13) 0.0222(6) Uani 1.000000 . U
H17 H 0.5941(2) 0.14399(16) 0.44134(13) 0.0267(7) Uiso 1.000000 R .
C18 C 0.4812(3) 0.08989(16) 0.48145(13) 0.0247(6) Uani 1.000000 . U
H18 H 0.5098(3) 0.09543(16) 0.51763(13) 0.0297(8) Uiso 1.000000 R .
C19 C 0.3893(3) 0.05279(17) 0.47370(14) 0.0255(7) Uani 1.000000 . U
H19 H 0.3553(3) 0.03283(17) 0.50464(14) 0.0307(8) Uiso 1.000000 R .
C20 C 0.3471(3) 0.04482(17) 0.42099(14) 0.0267(7) Uani 1.000000 . U
H20 H 0.2848(3) 0.01893(17) 0.41579(14) 0.0321(8) Uiso 1.000000 R .
C21 C 0.3960(2) 0.07467(15) 0.37576(13) 0.0225(6) Uani 1.000000 . U
H21 H 0.3661(2) 0.07021(15) 0.33977(13) 0.0270(7) Uiso 1.000000 R .
C22 C 0.2165(3) 0.17292(17) 0.16047(14) 0.0268(7) Uani 1.000000 . U
H22a H 0.2439(3) 0.12570(17) 0.16965(14) 0.0321(8) Uiso 1.000000 R .
H22b H 0.1677(3) 0.16847(17) 0.12870(14) 0.0321(8) Uiso 1.000000 R .
C23 C 0.1044(3) 0.13871(18) 0.26103(15) 0.0303(7) Uani 1.000000 . U
C24 C 0.1236(3) 0.1411(2) 0.31797(17) 0.0455(10) Uani 1.000000 . U
H24 H 0.1608(3) 0.1791(2) 0.33430(17) 0.0546(12) Uiso 1.000000 R .
C25 C 0.0864(4) 0.0860(3) 0.3501(2) 0.0618(15) Uani 1.000000 . U
H25 H 0.1004(4) 0.0860(3) 0.3888(2) 0.0742(18) Uiso 1.000000 R .
C26 C 0.0315(4) 0.0329(3) 0.3279(3) 0.0729(19) Uani 1.000000 . U
H26 H 0.0052(4) -0.0031(3) 0.3512(3) 0.087(2) Uiso 1.000000 R .
C27 C 0.0129(3) 0.0303(3) 0.2714(3) 0.0636(15) Uani 1.000000 . U
H27 H -0.0251(3) -0.0078(3) 0.2559(3) 0.0763(18) Uiso 1.000000 R .
C28 C 0.0496(3) 0.0834(2) 0.2372(2) 0.0460(10) Uani 1.000000 . U
H28 H 0.0374(3) 0.0819(2) 0.1984(2) 0.0552(12) Uiso 1.000000 R .
C29 C 0.0421(3) 0.26192(18) 0.19643(17) 0.0347(8) Uani 1.000000 . U
C30 C -0.0064(3) 0.2522(2) 0.1448(2) 0.0422(9) Uani 1.000000 . U
H30 H 0.0185(3) 0.2173(2) 0.1202(2) 0.0507(11) Uiso 1.000000 R .
C31 C -0.0910(3) 0.2937(2) 0.1293(2) 0.0535(12) Uani 1.000000 . U
H31 H -0.1228(3) 0.2881(2) 0.0939(2) 0.0643(15) Uiso 1.000000 R .
C32 C -0.1278(4) 0.3427(3) 0.1660(3) 0.0624(15) Uani 1.000000 . U
H32 H -0.1855(4) 0.3710(3) 0.1557(3) 0.0749(18) Uiso 1.000000 R .
C33 C -0.0828(4) 0.3516(2) 0.2171(3) 0.0630(15) Uani 1.000000 . U
H33 H -0.1110(4) 0.3846(2) 0.2422(3) 0.0756(18) Uiso 1.000000 R .
C34 C 0.0044(4) 0.3122(2) 0.2326(2) 0.0500(11) Uani 1.000000 . U
H34 H 0.0375(4) 0.3199(2) 0.2675(2) 0.0600(14) Uiso 1.000000 R .
C35 C 0.2220(2) 0.40507(16) 0.15078(13) 0.0222(6) Uani 1.000000 . U
H35a H 0.2168(2) 0.43214(16) 0.18565(13) 0.0267(7) Uiso 1.000000 R .
H35b H 0.1700(2) 0.36688(16) 0.15213(13) 0.0267(7) Uiso 1.000000 R .
C36 C 0.1947(2) 0.45306(16) 0.10297(13) 0.0207(6) Uani 1.000000 . U
C37 C 0.1421(2) 0.42736(18) 0.05614(14) 0.0269(7) Uani 1.000000 . U
H37 H 0.1217(2) 0.37943(18) 0.05474(14) 0.0323(8) Uiso 1.000000 R .
C38 C 0.1197(3) 0.4711(2) 0.01192(14) 0.0315(8) Uani 1.000000 . U
H38 H 0.0842(3) 0.4530(2) -0.01971(14) 0.0378(9) Uiso 1.000000 R .
C39 C 0.1486(3) 0.5411(2) 0.01340(15) 0.0339(8) Uani 1.000000 . U
H39 H 0.1344(3) 0.5707(2) -0.01747(15) 0.0407(10) Uiso 1.000000 R .
C40 C 0.1983(3) 0.56794(19) 0.06008(16) 0.0335(8) Uani 1.000000 . U
H40 H 0.2168(3) 0.61623(19) 0.06174(16) 0.0402(9) Uiso 1.000000 R .
C41 C 0.2209(2) 0.52385(17) 0.10426(14) 0.0265(7) Uani 1.000000 . U
H41 H 0.2549(2) 0.54244(17) 0.13614(14) 0.0318(8) Uiso 1.000000 R .
C42 C 0.4939(2) 0.43268(16) 0.26995(13) 0.0227(6) Uani 1.000000 . U
H42a H 0.4874(2) 0.47782(16) 0.24982(13) 0.0272(7) Uiso 1.000000 R .
H42b H 0.5574(2) 0.43442(16) 0.29333(13) 0.0272(7) Uiso 1.000000 R .
C43 C 0.3360(3) 0.50291(17) 0.33616(13) 0.0257(7) Uani 1.000000 . U
C44 C 0.2465(3) 0.5305(2) 0.31280(19) 0.0472(10) Uani 1.000000 . U
H44 H 0.2095(3) 0.5046(2) 0.28539(19) 0.0566(12) Uiso 1.000000 R .
C45 C 0.2106(4) 0.5957(3) 0.3291(2) 0.0586(13) Uani 1.000000 . U
H45 H 0.1498(4) 0.6148(3) 0.3124(2) 0.0704(16) Uiso 1.000000 R .
C46 C 0.2641(3) 0.6332(2) 0.37000(18) 0.0420(9) Uani 1.000000 . U
H46 H 0.2381(3) 0.6771(2) 0.38240(18) 0.0504(11) Uiso 1.000000 R .
C47 C 0.3529(3) 0.60703(18) 0.39202(15) 0.0346(8) Uani 1.000000 . U
H47 H 0.3901(3) 0.63335(18) 0.41915(15) 0.0415(10) Uiso 1.000000 R .
C48 C 0.3899(3) 0.54274(17) 0.37554(15) 0.0307(7) Uani 1.000000 . U
H48 H 0.4528(3) 0.52526(17) 0.39108(15) 0.0369(9) Uiso 1.000000 R .
C49 C 0.4138(3) 0.37047(18) 0.37428(14) 0.0345(8) Uani 1.000000 . U
C50 C 0.5015(4) 0.3857(2) 0.40644(15) 0.0442(10) Uani 1.000000 . U
H50 H 0.5494(4) 0.4205(2) 0.39469(15) 0.0530(12) Uiso 1.000000 R .
C51 C 0.5185(5) 0.3494(3) 0.45612(18) 0.0657(17) Uani 1.000000 . U
H51 H 0.5766(5) 0.3604(3) 0.47908(18) 0.079(2) Uiso 1.000000 R .
C52 C 0.4497(6) 0.2972(3) 0.4715(2) 0.079(2) Uani 1.000000 . U
H52 H 0.4621(6) 0.2717(3) 0.5047(2) 0.095(3) Uiso 1.000000 R .
C53 C 0.3640(6) 0.2816(3) 0.4396(2) 0.0694(18) Uani 1.000000 . U
H53 H 0.3177(6) 0.2458(3) 0.4510(2) 0.083(2) Uiso 1.000000 R .
C54 C 0.3449(4) 0.3180(2) 0.39089(19) 0.0496(12) Uani 1.000000 . U
H54 H 0.2854(4) 0.3074(2) 0.36889(19) 0.0595(14) Uiso 1.000000 R .
O4 O 0.7522(4) 0.4606(4) 0.2875(3) 0.134(2) Uani 1.000000 . U
O5 O 0.6725(2) 0.50953(16) 0.35183(15) 0.0559(8) Uani 1.000000 . U
O6 O 0.8282(4) 0.4746(3) 0.3670(3) 0.125(2) Uani 1.000000 . U
N5 N 0.7493(3) 0.4809(2) 0.3334(2) 0.0733(14) Uani 1.000000 . U
O7 O 0.2843(3) 0.7648(2) 0.47930(14) 0.0666(10) Uani 1.000000 . U
O8 O 0.3118(3) 0.86020(18) 0.43401(16) 0.0649(10) Uani 1.000000 . U
O9 O 0.4132(2) 0.77290(14) 0.42386(12) 0.0407(6) Uani 1.000000 . U
N6 N 0.3348(2) 0.79840(16) 0.44578(12) 0.0318(7) Uani 1.000000 . U


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
Zn1 O2 2.032(2) . ?
Zn1 O3 2.102(2) . ?
Zn1 N1 2.190(3) . ?
Zn1 N2 2.468(3) . ?
Zn1 N3 2.138(2) . ?
Zn1 N4 2.349(3) . ?
P1 O1 1.487(2) . ?
P1 C9 1.848(3) . ?
P1 C10 1.798(3) . ?
P1 C16 1.805(3) . ?
P2 O2 1.513(3) . ?
P2 C22 1.814(3) . ?
P2 C23 1.794(3) . ?
P2 C29 1.801(4) . ?
P3 O3 1.509(2) . ?
P3 C42 1.816(3) . ?
P3 C43 1.792(3) . ?
P3 C49 1.790(4) . ?
N1 C1 1.491(4) . ?
N1 C8 1.487(4) . ?
N1 C9 1.490(4) . ?
N2 C2 1.481(4) . ?
N2 C3 1.468(4) . ?
N2 C22 1.487(4) . ?
N3 C4 1.494(4) . ?
N3 C5 1.495(4) . ?
N3 C35 1.504(4) . ?
N4 C6 1.489(4) . ?
N4 C7 1.476(4) . ?
N4 C42 1.488(4) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.517(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.509(4) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.508(4) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C8 1.523(4) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C10 C11 1.398(5) . ?
C10 C15 1.398(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 C21 1.400(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 C24 1.394(6) . ?
C23 C28 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.341(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(6) . ?
C29 C34 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(7) . ?
C34 H34 0.9500 . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C35 C36 1.510(4) . ?
C36 C37 1.400(4) . ?
C36 C41 1.389(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C43 C44 1.382(5) . ?
C43 C48 1.395(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.353(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(6) . ?
C49 C54 1.399(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.371(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(7) . ?
C54 H54 0.9500 . ?
O4 N5 1.173(7) . ?
O5 N5 1.220(5) . ?
O6 N5 1.299(7) . ?
O7 N6 1.225(4) . ?
O8 N6 1.245(4) . ?
O9 N6 1.246(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
O3 Zn1 O2 80.41(9) . . ?
N1 Zn1 O2 96.19(10) . . ?
N1 Zn1 O3 125.70(10) . . ?
N2 Zn1 O2 77.21(9) . . ?
N2 Zn1 O3 149.04(9) . . ?
N2 Zn1 N1 78.13(9) . . ?
N3 Zn1 O2 121.50(10) . . ?
N3 Zn1 O3 96.52(10) . . ?
N3 Zn1 N1 128.33(9) . . ?
N3 Zn1 N2 77.66(9) . . ?
N4 Zn1 O2 150.51(9) . . ?
N4 Zn1 O3 79.40(9) . . ?
N4 Zn1 N1 78.66(9) . . ?
N4 Zn1 N2 128.68(9) . . ?
N4 Zn1 N3 82.11(9) . . ?
C9 P1 O1 113.74(14) . . ?
C10 P1 O1 111.58(15) . . ?
C10 P1 C9 106.67(14) . . ?
C16 P1 O1 112.86(13) . . ?
C16 P1 C9 101.67(13) . . ?
C16 P1 C10 109.72(15) . . ?
C22 P2 O2 108.94(15) . . ?
C23 P2 O2 110.05(16) . . ?
C23 P2 C22 107.72(16) . . ?
C29 P2 O2 111.58(17) . . ?
C29 P2 C22 109.66(18) . . ?
C29 P2 C23 108.80(15) . . ?
C42 P3 O3 107.56(14) . . ?
C43 P3 O3 111.94(15) . . ?
C43 P3 C42 108.47(15) . . ?
C49 P3 O3 111.47(17) . . ?
C49 P3 C42 111.42(17) . . ?
C49 P3 C43 105.99(15) . . ?
P2 O2 Zn1 124.16(14) . . ?
P3 O3 Zn1 119.33(14) . . ?
C1 N1 Zn1 111.07(19) . . ?
C8 N1 Zn1 107.99(17) . . ?
C8 N1 C1 109.3(2) . . ?
C9 N1 Zn1 106.57(17) . . ?
C9 N1 C1 109.5(2) . . ?
C9 N1 C8 112.3(2) . . ?
C2 N2 Zn1 101.10(18) . . ?
C3 N2 Zn1 105.35(18) . . ?
C3 N2 C2 112.8(2) . . ?
C22 N2 Zn1 114.69(19) . . ?
C22 N2 C2 110.5(2) . . ?
C22 N2 C3 111.9(3) . . ?
C4 N3 Zn1 109.75(18) . . ?
C5 N3 Zn1 107.62(17) . . ?
C5 N3 C4 109.3(2) . . ?
C35 N3 Zn1 108.21(18) . . ?
C35 N3 C4 111.8(2) . . ?
C35 N3 C5 110.2(2) . . ?
C6 N4 Zn1 100.36(17) . . ?
C7 N4 Zn1 107.70(17) . . ?
C7 N4 C6 111.6(2) . . ?
C42 N4 Zn1 114.97(18) . . ?
C42 N4 C6 110.6(2) . . ?
C42 N4 C7 111.2(2) . . ?
H1a C1 N1 109.28(16) . . ?
H1b C1 N1 109.28(15) . . ?
H1b C1 H1a 107.9 . . ?
C2 C1 N1 111.7(2) . . ?
C2 C1 H1a 109.28(17) . . ?
C2 C1 H1b 109.28(17) . . ?
C1 C2 N2 110.1(3) . . ?
H2a C2 N2 109.64(16) . . ?
H2a C2 C1 109.64(16) . . ?
H2b C2 N2 109.64(15) . . ?
H2b C2 C1 109.64(17) . . ?
H2b C2 H2a 108.2 . . ?
H3a C3 N2 109.49(16) . . ?
H3b C3 N2 109.49(17) . . ?
H3b C3 H3a 108.1 . . ?
C4 C3 N2 110.8(3) . . ?
C4 C3 H3a 109.49(16) . . ?
C4 C3 H3b 109.49(17) . . ?
C3 C4 N3 112.4(2) . . ?
H4a C4 N3 109.11(15) . . ?
H4a C4 C3 109.11(17) . . ?
H4b C4 N3 109.11(16) . . ?
H4b C4 C3 109.11(17) . . ?
H4b C4 H4a 107.8 . . ?
H5a C5 N3 109.18(15) . . ?
H5b C5 N3 109.18(15) . . ?
H5b C5 H5a 107.9 . . ?
C6 C5 N3 112.1(2) . . ?
C6 C5 H5a 109.18(16) . . ?
C6 C5 H5b 109.18(16) . . ?
C5 C6 N4 110.1(2) . . ?
H6a C6 N4 109.64(15) . . ?
H6a C6 C5 109.64(16) . . ?
H6b C6 N4 109.64(15) . . ?
H6b C6 C5 109.64(15) . . ?
H6b C6 H6a 108.2 . . ?
H7a C7 N4 109.57(16) . . ?
H7b C7 N4 109.57(15) . . ?
H7b C7 H7a 108.1 . . ?
C8 C7 N4 110.4(3) . . ?
C8 C7 H7a 109.57(16) . . ?
C8 C7 H7b 109.57(16) . . ?
C7 C8 N1 111.4(2) . . ?
H8a C8 N1 109.36(15) . . ?
H8a C8 C7 109.36(17) . . ?
H8b C8 N1 109.36(16) . . ?
H8b C8 C7 109.36(16) . . ?
H8b C8 H8a 108.0 . . ?
N1 C9 P1 118.3(2) . . ?
H9a C9 P1 107.73(9) . . ?
H9a C9 N1 107.73(15) . . ?
H9b C9 P1 107.73(10) . . ?
H9b C9 N1 107.73(15) . . ?
H9b C9 H9a 107.1 . . ?
C11 C10 P1 122.7(2) . . ?
C15 C10 P1 117.6(3) . . ?
C15 C10 C11 119.5(3) . . ?
H11 C11 C10 119.95(19) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0(3) . . ?
H12 C12 C11 120.1(3) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1(3) . . ?
H13 C13 C12 119.7(3) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7(2) . . ?
H14 C14 C13 119.7(2) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7(3) . . ?
C14 C15 C10 119.4(4) . . ?
H15 C15 C10 120.3(2) . . ?
H15 C15 C14 120.3(3) . . ?
C17 C16 P1 124.2(2) . . ?
C21 C16 P1 116.2(2) . . ?
C21 C16 C17 119.5(3) . . ?
H17 C17 C16 119.84(18) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.84(19) . . ?
H18 C18 C17 120.08(19) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.08(19) . . ?
H19 C19 C18 119.89(19) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.89(19) . . ?
H20 C20 C19 119.99(19) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 119.99(19) . . ?
C20 C21 C16 120.1(3) . . ?
H21 C21 C16 119.95(18) . . ?
H21 C21 C20 119.95(19) . . ?
N2 C22 P2 107.2(2) . . ?
H22a C22 P2 110.28(11) . . ?
H22a C22 N2 110.28(17) . . ?
H22b C22 P2 110.28(12) . . ?
H22b C22 N2 110.28(17) . . ?
H22b C22 H22a 108.5 . . ?
C24 C23 P2 117.8(3) . . ?
C28 C23 P2 121.1(3) . . ?
C28 C23 C24 121.1(4) . . ?
H24 C24 C23 121.1(2) . . ?
C25 C24 C23 117.7(5) . . ?
C25 C24 H24 121.1(3) . . ?
H25 C25 C24 119.0(3) . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0(3) . . ?
H26 C26 C25 119.9(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9(3) . . ?
H27 C27 C26 119.9(3) . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9(3) . . ?
C27 C28 C23 118.7(5) . . ?
H28 C28 C23 120.6(2) . . ?
H28 C28 C27 120.6(3) . . ?
C30 C29 P2 123.0(3) . . ?
C34 C29 P2 117.3(3) . . ?
C34 C29 C30 119.7(4) . . ?
H30 C30 C29 119.9(2) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9(3) . . ?
H31 C31 C30 120.5(3) . . ?
C32 C31 C30 119.1(5) . . ?
C32 C31 H31 120.5(3) . . ?
H32 C32 C31 119.4(3) . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32 119.4(3) . . ?
H33 C33 C32 119.8(3) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8(3) . . ?
C33 C34 C29 119.2(5) . . ?
H34 C34 C29 120.4(3) . . ?
H34 C34 C33 120.4(3) . . ?
H35a C35 N3 108.52(15) . . ?
H35b C35 N3 108.52(15) . . ?
H35b C35 H35a 107.5 . . ?
C36 C35 N3 115.0(2) . . ?
C36 C35 H35a 108.52(16) . . ?
C36 C35 H35b 108.52(16) . . ?
C37 C36 C35 120.8(3) . . ?
C41 C36 C35 121.0(3) . . ?
C41 C36 C37 118.2(3) . . ?
H37 C37 C36 119.73(19) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7(2) . . ?
H38 C38 C37 119.8(2) . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8(2) . . ?
H39 C39 C38 120.1(2) . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1(2) . . ?
H40 C40 C39 120.2(2) . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2(2) . . ?
C40 C41 C36 121.4(3) . . ?
H41 C41 C36 119.28(19) . . ?
H41 C41 C40 119.3(2) . . ?
N4 C42 P3 108.5(2) . . ?
H42a C42 P3 109.99(10) . . ?
H42a C42 N4 109.99(15) . . ?
H42b C42 P3 109.99(10) . . ?
H42b C42 N4 109.99(16) . . ?
H42b C42 H42a 108.4 . . ?
C44 C43 P3 119.0(3) . . ?
C48 C43 P3 122.4(3) . . ?
C48 C43 C44 118.6(3) . . ?
H44 C44 C43 119.8(2) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8(3) . . ?
H45 C45 C44 120.1(3) . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45 120.1(2) . . ?
H46 C46 C45 120.1(2) . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1(2) . . ?
H47 C47 C46 119.7(2) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7(2) . . ?
C47 C48 C43 120.6(3) . . ?
H48 C48 C43 119.7(2) . . ?
H48 C48 C47 119.7(2) . . ?
C50 C49 P3 122.2(3) . . ?
C54 C49 P3 117.5(3) . . ?
C54 C49 C50 120.2(4) . . ?
H50 C50 C49 120.3(2) . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.3(4) . . ?
H51 C51 C50 120.4(4) . . ?
C52 C51 C50 119.3(6) . . ?
C52 C51 H51 120.4(3) . . ?
H52 C52 C51 119.3(3) . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52 119.3(3) . . ?
H53 C53 C52 119.9(3) . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9(4) . . ?
C53 C54 C49 119.5(5) . . ?
H54 C54 C49 120.2(3) . . ?
H54 C54 C53 120.2(4) . . ?
O5 N5 O4 121.8(6) . . ?
O6 N5 O4 121.7(6) . . ?
O6 N5 O5 116.5(5) . . ?
O8 N6 O7 121.2(4) . . ?
O9 N6 O7 121.2(4) . . ?
O9 N6 O8 117.6(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
Zn1 O2 P2 C22 31.4(2) . . . . ?
Zn1 O2 P2 C23 149.32(18) . . . . ?
Zn1 O2 P2 C29 -89.8(2) . . . . ?
Zn1 O3 P3 C42 35.0(2) . . . . ?
Zn1 O3 P3 C43 154.05(15) . . . . ?
Zn1 O3 P3 C49 -87.43(19) . . . . ?
Zn1 N1 C1 C2 38.07(19) . . . . ?
Zn1 N1 C8 C7 48.29(19) . . . . ?
Zn1 N1 C9 P1 -176.07(10) . . . . ?
Zn1 N2 C2 C1 47.47(18) . . . . ?
Zn1 N2 C3 C4 31.17(19) . . . . ?
Zn1 N2 C22 P2 15.65(15) . . . . ?
Zn1 N3 C4 C3 49.7(2) . . . . ?
Zn1 N3 C5 C6 38.50(19) . . . . ?
Zn1 N3 C35 C36 -179.60(18) . . . . ?
Zn1 N4 C6 C5 46.46(17) . . . . ?
Zn1 N4 C7 C8 31.73(18) . . . . ?
Zn1 N4 C42 P3 16.27(15) . . . . ?
P1 C9 N1 C1 63.7(2) . . . . ?
P1 C9 N1 C8 -58.0(2) . . . . ?
P1 C10 C11 C12 -173.9(3) . . . . ?
P1 C10 C15 C14 174.1(3) . . . . ?
P1 C16 C17 C18 -174.5(2) . . . . ?
P1 C16 C21 C20 173.9(2) . . . . ?
P2 C22 N2 C2 129.1(2) . . . . ?
P2 C22 N2 C3 -104.3(2) . . . . ?
P2 C23 C24 C25 179.3(3) . . . . ?
P2 C23 C28 C27 -178.3(3) . . . . ?
P2 C29 C30 C31 179.5(3) . . . . ?
P2 C29 C34 C33 -177.3(3) . . . . ?
P3 C42 N4 C6 129.0(2) . . . . ?
P3 C42 N4 C7 -106.5(2) . . . . ?
P3 C43 C44 C45 -178.8(4) . . . . ?
P3 C43 C48 C47 179.7(3) . . . . ?
P3 C49 C50 C51 175.2(3) . . . . ?
P3 C49 C54 C53 -176.6(3) . . . . ?
O1 P1 C9 N1 -39.09(17) . . . . ?
O1 P1 C10 C11 -179.3(2) . . . . ?
O1 P1 C10 C15 6.2(2) . . . . ?
O1 P1 C16 C17 118.6(2) . . . . ?
O1 P1 C16 C21 -56.49(19) . . . . ?
O2 P2 C22 N2 -27.65(18) . . . . ?
O2 P2 C23 C24 13.8(2) . . . . ?
O2 P2 C23 C28 -167.2(3) . . . . ?
O2 P2 C29 C30 143.3(2) . . . . ?
O2 P2 C29 C34 -38.2(2) . . . . ?
O3 P3 C42 N4 -31.33(17) . . . . ?
O3 P3 C43 C44 -12.5(3) . . . . ?
O3 P3 C43 C48 170.0(2) . . . . ?
O3 P3 C49 C50 165.2(2) . . . . ?
O3 P3 C49 C54 -17.8(2) . . . . ?
N1 C1 C2 N2 -61.6(3) . . . . ?
N1 C8 C7 N4 -55.1(3) . . . . ?
N1 C9 P1 C10 84.4(2) . . . . ?
N1 C9 P1 C16 -160.7(2) . . . . ?
N2 C3 C4 N3 -55.6(3) . . . . ?
N2 C22 P2 C23 -147.0(2) . . . . ?
N2 C22 P2 C29 94.7(2) . . . . ?
N3 C5 C6 N4 -61.7(3) . . . . ?
N3 C35 C36 C37 93.1(3) . . . . ?
N3 C35 C36 C41 -87.1(3) . . . . ?
N4 C42 P3 C43 -152.6(2) . . . . ?
N4 C42 P3 C49 91.1(2) . . . . ?
C1 N1 C8 C7 169.2(2) . . . . ?
C1 C2 N2 C3 159.5(2) . . . . ?
C1 C2 N2 C22 -74.4(3) . . . . ?
C2 N2 C3 C4 -78.2(3) . . . . ?
C2 C1 N1 C8 -81.0(3) . . . . ?
C2 C1 N1 C9 155.5(3) . . . . ?
C3 C4 N3 C5 167.5(3) . . . . ?
C3 C4 N3 C35 -70.3(3) . . . . ?
C4 N3 C5 C6 -80.6(2) . . . . ?
C4 N3 C35 C36 -58.7(2) . . . . ?
C4 C3 N2 C22 156.4(3) . . . . ?
C5 N3 C35 C36 63.0(2) . . . . ?
C5 C6 N4 C7 160.3(2) . . . . ?
C5 C6 N4 C42 -75.3(3) . . . . ?
C6 N4 C7 C8 -77.5(2) . . . . ?
C6 C5 N3 C35 156.3(2) . . . . ?
C7 C8 N1 C9 -68.9(3) . . . . ?
C8 C7 N4 C42 158.6(2) . . . . ?
C9 P1 C10 C11 55.9(2) . . . . ?
C9 P1 C10 C15 -118.6(2) . . . . ?
C9 P1 C16 C17 -119.2(2) . . . . ?
C9 P1 C16 C21 65.74(19) . . . . ?
C10 P1 C16 C17 -6.51(19) . . . . ?
C10 P1 C16 C21 178.4(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C10 C15 C14 C13 -0.5(4) . . . . ?
C11 C10 P1 C16 -53.5(3) . . . . ?
C11 C10 C15 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C11 C10 C15 0.5(4) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C15 C10 P1 C16 132.1(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C16 C21 C20 C19 1.6(3) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C17 C16 C21 0.4(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C22 P2 C23 C24 132.5(3) . . . . ?
C22 P2 C23 C28 -48.5(3) . . . . ?
C22 P2 C29 C30 22.5(2) . . . . ?
C22 P2 C29 C34 -159.0(3) . . . . ?
C23 P2 C29 C30 -95.1(3) . . . . ?
C23 P2 C29 C34 83.4(3) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C23 C28 C27 C26 -0.3(5) . . . . ?
C24 C23 P2 C29 -108.7(3) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C24 C25 C26 C27 2.1(6) . . . . ?
C25 C24 C23 C28 0.3(5) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C28 C23 P2 C29 70.3(3) . . . . ?
C29 C30 C31 C32 -1.8(4) . . . . ?
C29 C34 C33 C32 -2.8(5) . . . . ?
C30 C29 C34 C33 1.2(4) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C30 C29 C34 1.1(4) . . . . ?
C31 C32 C33 C34 2.1(5) . . . . ?
C35 C36 C37 C38 -178.4(3) . . . . ?
C35 C36 C41 C40 178.5(3) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C36 C41 C40 C39 -0.0(4) . . . . ?
C37 C36 C41 C40 -1.6(4) . . . . ?
C37 C38 C39 C40 -1.5(4) . . . . ?
C38 C37 C36 C41 1.8(4) . . . . ?
C38 C39 C40 C41 1.6(4) . . . . ?
C42 P3 C43 C44 106.0(3) . . . . ?
C42 P3 C43 C48 -71.5(2) . . . . ?
C42 P3 C49 C50 45.0(2) . . . . ?
C42 P3 C49 C54 -138.0(2) . . . . ?
C43 P3 C49 C50 -72.8(2) . . . . ?
C43 P3 C49 C54 104.2(2) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C43 C48 C47 C46 -0.7(4) . . . . ?
C44 C43 P3 C49 -134.2(3) . . . . ?
C44 C43 C48 C47 2.1(4) . . . . ?
C44 C45 C46 C47 2.6(6) . . . . ?
C45 C44 C43 C48 -1.2(6) . . . . ?
C45 C46 C47 C48 -1.7(5) . . . . ?
C48 C43 P3 C49 48.3(3) . . . . ?
C49 C50 C51 C52 2.3(4) . . . . ?
C49 C54 C53 C52 0.3(4) . . . . ?
C50 C49 C54 C53 0.4(4) . . . . ?
C50 C51 C52 C53 -1.6(5) . . . . ?
C51 C50 C49 C54 -1.7(5) . . . . ?
C51 C52 C53 C54 0.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.043 0.000 0.000 575.3 273.4 '12 meCN'
2 -0.104 0.500 0.500 575.3 273.4 '12 meCN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.747
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Zn1 P2 0.004000 0.002305 0.003954 -0.001433
Zn1 P3 0.004000 -0.002446 0.000559 -0.001246
Zn1 O2 0.004000 -0.002729 -0.001543 -0.002680
Zn1 O3 0.004000 0.002783 -0.000052 -0.001781
Zn1 N1 0.004000 -0.000707 -0.001703 -0.003114
Zn1 C1 0.004000 -0.002889 0.002432 0.001498
Zn1 C8 0.004000 0.000559 0.002535 -0.000551
Zn1 C9 0.004000 0.001979 -0.004151 -0.000353

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O4 0.0100
O6 0.0600

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Zn1 P2 0.0100 0.0195 -0.0014
Zn1 P3 0.0100 0.0198 -0.0012
Zn1 O2 0.0100 0.0187 -0.0027
Zn1 O3 0.0100 0.0193 -0.0018
Zn1 N1 0.0100 0.0203 -0.0031
Zn1 C1 0.0100 0.0172 0.0015
Zn1 C8 0.0100 0.0201 -0.0006
Zn1 C9 0.0100 0.0184 -0.0004

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O4 N5 0.0200
O5 N5 0.0200
O6 N5 0.0200
