# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_9511
_database_code_depnum_ccdc_archive 'CCDC 2193856'
loop_
_audit_author_name
_audit_author_address
'Rui Feng'
;peking university
China
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H114 Co2 K N4 O3 P4'
_chemical_formula_sum            'C60 H114 Co2 K N4 O3 P4'
_chemical_formula_weight         1220.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Co O Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   24.7989(7)
_cell_length_b                   13.3737(3)
_cell_length_c                   22.8232(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.199(4)
_cell_angle_gamma                90
_cell_volume                     6732.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12575
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.2850
_cell_measurement_theta_min      2.2550
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.006
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  90.00   0.50    7.42    --   12.90  77.00 -60.00  232
  2  ω    -18.00  28.00   0.50    7.42    --   12.90  77.00  30.00   92
  3  ω     62.00 101.00   0.50    7.42    --   12.90  77.00  30.00   78
  4  ω    -71.00   0.00   0.50    7.42    --   12.90 -77.00   0.00  142
  5  ω    -27.00  29.00   0.50    7.42    --   12.90 -57.00-150.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0239723000
_diffrn_orient_matrix_UB_12      0.0085275000
_diffrn_orient_matrix_UB_13      -0.0320234000
_diffrn_orient_matrix_UB_21      -0.0016828000
_diffrn_orient_matrix_UB_22      0.0505630000
_diffrn_orient_matrix_UB_23      0.0084435000
_diffrn_orient_matrix_UB_31      0.0213716000
_diffrn_orient_matrix_UB_32      0.0135743000
_diffrn_orient_matrix_UB_33      -0.0111731000
_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                6497
_reflns_number_total             7712
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7712
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.127
_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)+(0.0703P)²+12.9504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C29-C30
 1.54 with sigma of 0.02
 O2-C29
 1.45 with sigma of 0.02
 O1A-C25A = O1A-C28A
 1.45 with sigma of 0.02
 C28A-C27A = C26A-C27A = C26A-C25A
 1.54 with sigma of 0.01
 O1-C25 = O1-C28
 1.45 with sigma of 0.02
 C25-C26 = C27-C26 = C27-C28
 1.54 with sigma of 0.01
 O1A-C26A
 2.5 with sigma of 0.04
 O1A-C27A
 2.5 with sigma of 0.04
 C28A-C26A
 2.5 with sigma of 0.04
 C27A-C25A
 2.5 with sigma of 0.04
 C28A-C25A
 2.5 with sigma of 0.04
 O1-C26
 2.5 with sigma of 0.04
 O1-C27
 2.5 with sigma of 0.04
 C25-C28
 2.5 with sigma of 0.04
 C25-C27
 2.5 with sigma of 0.04
 C28-C26
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C29 \\sim C30: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
O2 \\sim C29 \\sim C30: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O1A \\sim C25A \\sim C26A \\sim C27A \\sim C28A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
O1 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O1A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(O1)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28B)=Sof(H28A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A), C7(H7), C13(H13), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8B,H8A),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C25A(H25C,H25D), C26(H26A,H26B), C26A(H26C,H26D), C27(H27A,H27B),
 C27A(H27C,H27D), C28(H28B,H28A), C28A(H28C,H28D), C29(H29B,H29A), C30(H30A,
 H30B)
;
_atom_sites_solution_hydrogens   mixed
_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
Co1 Co 0.45602(2) 0.45060(2) 0.46118(2) 0.02490(10) Uani 1 1 d . . . . .
K1 K 0.250000 0.45096(12) 0.500000 0.0815(4) Uani 1 2 d S T P . .
P1 P 0.44586(3) 0.35238(5) 0.38071(3) 0.03029(15) Uani 1 1 d . . . . .
H1 H 0.4867(13) 0.356(2) 0.3611(14) 0.040(8) Uiso 1 1 d . . . . .
O1 O 0.3178(6) 0.5482(10) 0.6113(6) 0.126(3) Uani 0.625(12) 1 d D U P A 1
O1A O 0.3141(7) 0.5546(9) 0.6178(7) 0.064(3) Uani 0.375(12) 1 d D U P A 2
N1 N 0.38516(9) 0.43855(16) 0.46158(10) 0.0335(5) Uani 1 1 d . . . . .
C1 C 0.45022(13) 0.21521(19) 0.39749(13) 0.0386(6) Uani 1 1 d . U . . .
H1A H 0.485384 0.206465 0.440702 0.046 Uiso 1 1 calc R U . . .
P2 P 0.47227(3) 0.60643(4) 0.44601(3) 0.02667(14) Uani 1 1 d . . . . .
O2 O 0.250000 0.2480(4) 0.500000 0.0944(13) Uani 1 2 d DS TU P A .
N2 N 0.34049(11) 0.4320(2) 0.46331(13) 0.0507(6) Uani 1 1 d . . . . .
C2 C 0.46303(18) 0.1503(2) 0.35046(17) 0.0579(8) Uani 1 1 d . U . . .
H2A H 0.498812 0.175024 0.348219 0.069 Uiso 1 1 calc R U . . .
H2B H 0.429116 0.154262 0.306659 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4730(2) 0.0418(2) 0.3734(2) 0.0720(10) Uani 1 1 d . U . . .
H3A H 0.477039 0.000769 0.340545 0.086 Uiso 1 1 calc R U . . .
H3B H 0.510368 0.036568 0.414117 0.086 Uiso 1 1 calc R U . . .
C4 C 0.4208(2) 0.0033(3) 0.3842(2) 0.0808(11) Uani 1 1 d . U . . .
H4A H 0.384623 -0.000114 0.342187 0.097 Uiso 1 1 calc R U . . .
H4B H 0.430077 -0.063995 0.402003 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4082(2) 0.0677(3) 0.4303(2) 0.0704(10) Uani 1 1 d . U . . .
H5A H 0.442690 0.065728 0.473776 0.084 Uiso 1 1 calc R U . . .
H5B H 0.373183 0.042124 0.433667 0.084 Uiso 1 1 calc R U . . .
C6 C 0.39635(15) 0.1760(2) 0.40542(17) 0.0516(7) Uani 1 1 d . U . . .
H6A H 0.360077 0.178921 0.363438 0.062 Uiso 1 1 calc R U . . .
H6B H 0.389939 0.217508 0.436550 0.062 Uiso 1 1 calc R U . . .
C7 C 0.37877(13) 0.3656(2) 0.29776(13) 0.0409(6) Uani 1 1 d . U . . .
H7 H 0.373723 0.302724 0.273771 0.049 Uiso 1 1 calc R U . . .
C8 C 0.38928(17) 0.4488(3) 0.25855(15) 0.0556(8) Uani 1 1 d . U . . .
H8B H 0.424468 0.432521 0.252382 0.067 Uiso 1 1 calc R U . . .
H8A H 0.397787 0.510613 0.283433 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3345(2) 0.4644(3) 0.19109(17) 0.0713(10) Uani 1 1 d . U . . .
H9A H 0.341866 0.521338 0.169432 0.086 Uiso 1 1 calc R U . . .
H9B H 0.329236 0.405861 0.163881 0.086 Uiso 1 1 calc R U . . .
C10 C 0.27775(19) 0.4819(3) 0.19749(18) 0.0767(11) Uani 1 1 d . U . . .
H10A H 0.243533 0.486747 0.153956 0.092 Uiso 1 1 calc R U . . .
H10B H 0.281107 0.544744 0.220103 0.092 Uiso 1 1 calc R U . . .
C11 C 0.26663(16) 0.3981(3) 0.23532(16) 0.0663(9) Uani 1 1 d . U . . .
H11A H 0.259758 0.336125 0.210848 0.080 Uiso 1 1 calc R U . . .
H11B H 0.230573 0.412739 0.240191 0.080 Uiso 1 1 calc R U . . .
C12 C 0.32055(13) 0.3857(2) 0.30307(14) 0.0486(7) Uani 1 1 d . U . . .
H12A H 0.312941 0.330523 0.325882 0.058 Uiso 1 1 calc R U . . .
H12B H 0.325439 0.445917 0.328714 0.058 Uiso 1 1 calc R U . . .
C13 C 0.49514(12) 0.6570(2) 0.38365(13) 0.0355(5) Uani 1 1 d . U . . .
H13 H 0.458041 0.670347 0.342934 0.043 Uiso 1 1 calc R U . . .
C14 C 0.53249(14) 0.5826(2) 0.36781(14) 0.0426(6) Uani 1 1 d . U . . .
H14A H 0.569580 0.568118 0.407435 0.051 Uiso 1 1 calc R U . . .
H14B H 0.509960 0.520697 0.352571 0.051 Uiso 1 1 calc R U . . .
C15 C 0.54795(18) 0.6225(3) 0.31569(19) 0.0638(8) Uani 1 1 d . U . . .
H15A H 0.510938 0.634127 0.275399 0.077 Uiso 1 1 calc R U . . .
H15B H 0.571853 0.573382 0.306457 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5836(2) 0.7199(3) 0.3382(2) 0.0714(9) Uani 1 1 d . U . . .
H16A H 0.622433 0.706954 0.375955 0.086 Uiso 1 1 calc R U . . .
H16B H 0.591142 0.746377 0.303088 0.086 Uiso 1 1 calc R U . . .
C17 C 0.54864(19) 0.7962(3) 0.3567(2) 0.0673(9) Uani 1 1 d . U . . .
H17A H 0.573565 0.855225 0.374607 0.081 Uiso 1 1 calc R U . . .
H17B H 0.512577 0.816038 0.317433 0.081 Uiso 1 1 calc R U . . .
C18 C 0.53061(15) 0.7558(2) 0.40619(17) 0.0489(7) Uani 1 1 d . U . . .
H18A H 0.505736 0.804855 0.413901 0.059 Uiso 1 1 calc R U . . .
H18B H 0.566714 0.744847 0.447520 0.059 Uiso 1 1 calc R U . . .
C19 C 0.41397(13) 0.7034(2) 0.43673(15) 0.0439(5) Uani 1 1 d . U . . .
H19 H 0.432234 0.769258 0.439367 0.053 Uiso 1 1 calc R U . . .
C20 C 0.35698(14) 0.6966(3) 0.36984(16) 0.0522(5) Uani 1 1 d . U . . .
H20A H 0.368607 0.703639 0.334833 0.063 Uiso 1 1 calc R U . . .
H20B H 0.338682 0.631193 0.365598 0.063 Uiso 1 1 calc R U . . .
C21 C 0.31046(16) 0.7766(3) 0.36183(18) 0.0603(5) Uani 1 1 d . U . . .
H21A H 0.274086 0.765166 0.320827 0.072 Uiso 1 1 calc R U . . .
H21B H 0.326521 0.841509 0.358954 0.072 Uiso 1 1 calc R U . . .
C22 C 0.29358(16) 0.7780(3) 0.41876(18) 0.0617(6) Uani 1 1 d . U . . .
H22A H 0.267547 0.834839 0.413819 0.074 Uiso 1 1 calc R U . . .
H22B H 0.271441 0.717602 0.417568 0.074 Uiso 1 1 calc R U . . .
C23 C 0.35043(15) 0.7848(3) 0.48445(17) 0.0574(5) Uani 1 1 d . U . . .
H23A H 0.339518 0.781329 0.520151 0.069 Uiso 1 1 calc R U . . .
H23B H 0.370426 0.848343 0.487494 0.069 Uiso 1 1 calc R U . . .
C24 C 0.39419(14) 0.6980(2) 0.49089(16) 0.0473(5) Uani 1 1 d . U . . .
H24A H 0.429620 0.701498 0.533588 0.057 Uiso 1 1 calc R U . . .
H24B H 0.374146 0.634628 0.488105 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3650(6) 0.6264(11) 0.6334(6) 0.135(3) Uani 0.625(12) 1 d D U P A 1
H25A H 0.357268 0.671528 0.597138 0.162 Uiso 0.625(12) 1 calc R U P A 1
H25B H 0.404303 0.595674 0.646792 0.162 Uiso 0.625(12) 1 calc R U P A 1
C25A C 0.3543(6) 0.6236(11) 0.6123(5) 0.074(3) Uani 0.375(12) 1 d D U P A 2
H25C H 0.332261 0.680029 0.585278 0.089 Uiso 0.375(12) 1 calc R U P A 2
H25D H 0.377184 0.592188 0.592297 0.089 Uiso 0.375(12) 1 calc R U P A 2
C26 C 0.3656(6) 0.6843(10) 0.6900(5) 0.149(3) Uani 0.625(12) 1 d D U P A 1
H26A H 0.345584 0.748551 0.676249 0.178 Uiso 0.625(12) 1 calc R U P A 1
H26B H 0.406391 0.693791 0.725150 0.178 Uiso 0.625(12) 1 calc R U P A 1
C26A C 0.3969(6) 0.6579(11) 0.6824(5) 0.087(3) Uani 0.375(12) 1 d D U P A 2
H26C H 0.433816 0.618548 0.701006 0.104 Uiso 0.375(12) 1 calc R U P A 2
H26D H 0.407350 0.727915 0.683007 0.104 Uiso 0.375(12) 1 calc R U P A 2
C27 C 0.3288(7) 0.6107(11) 0.7096(6) 0.151(3) Uani 0.625(12) 1 d D U P A 1
H27A H 0.354111 0.588161 0.754281 0.181 Uiso 0.625(12) 1 calc R U P A 1
H27B H 0.294588 0.646213 0.709382 0.181 Uiso 0.625(12) 1 calc R U P A 1
C27A C 0.3609(6) 0.6414(9) 0.7200(6) 0.079(3) Uani 0.375(12) 1 d D U P A 2
H27C H 0.339173 0.701493 0.720374 0.095 Uiso 0.375(12) 1 calc R U P A 2
H27D H 0.387091 0.621242 0.765009 0.095 Uiso 0.375(12) 1 calc R U P A 2
C28 C 0.3048(6) 0.5184(12) 0.6647(6) 0.137(3) Uani 0.625(12) 1 d D U P A 1
H28B H 0.326474 0.458132 0.686417 0.165 Uiso 0.625(12) 1 calc R U P A 1
H28A H 0.261670 0.508693 0.649710 0.165 Uiso 0.625(12) 1 calc R U P A 1
C28A C 0.3164(6) 0.5565(9) 0.6812(6) 0.067(3) Uani 0.375(12) 1 d D U P A 2
H28C H 0.330670 0.492883 0.703362 0.081 Uiso 0.375(12) 1 calc R U P A 2
H28D H 0.276453 0.569618 0.677507 0.081 Uiso 0.375(12) 1 calc R U P A 2
C29 C 0.2183(2) 0.1848(4) 0.5244(3) 0.0966(13) Uani 1 1 d D U . . .
H29B H 0.176250 0.205493 0.506680 0.116 Uiso 1 1 calc R U . A .
H29A H 0.236686 0.188356 0.572057 0.116 Uiso 1 1 calc R U . . .
C30 C 0.2222(3) 0.0804(5) 0.5027(3) 0.1067(15) Uani 1 1 d D U . . .
H30A H 0.223728 0.031898 0.535054 0.128 Uiso 1 1 calc R U . . .
H30B H 0.187753 0.065432 0.460669 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.4718(6) 5_666 ?
Co1 P1 2.1768(7) . ?
Co1 N1 1.769(2) . ?
Co1 P2 2.1880(6) 5_666 ?
Co1 P2 2.1801(7) . ?
K1 O1 2.658(12) 2_556 ?
K1 O1 2.658(12) . ?
K1 O1A 2.787(13) 2_556 ?
K1 O1A 2.787(13) . ?
K1 O2 2.714(6) . ?
K1 N2 2.742(2) . ?
K1 N2 2.742(2) 2_556 ?
P1 H1 1.28(3) . ?
P1 C1 1.867(3) . ?
P1 C7 1.872(3) . ?
O1 C25 1.476(13) . ?
O1 C28 1.452(12) . ?
O1A C25A 1.407(14) . ?
O1A C28A 1.423(13) . ?
N1 N2 1.130(3) . ?
C1 H1A 0.9800 . ?
C1 C2 1.522(4) . ?
C1 C6 1.521(4) . ?
P2 C13 1.882(2) . ?
P2 C19 1.880(3) . ?
O2 C29 1.429(5) 2_556 ?
O2 C29 1.429(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.524(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.497(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.523(4) . ?
C7 C12 1.527(4) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 C9 1.532(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.498(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.515(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.522(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9800 . ?
C13 C14 1.511(4) . ?
C13 C18 1.540(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.505(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.518(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.493(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9800 . ?
C19 C20 1.537(4) . ?
C19 C24 1.526(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.537(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.520(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.550(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.500(9) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C26A 1.530(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.541(9) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C27A 1.510(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.539(9) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.549(9) . ?
C28 H28B 0.9700 . ?
C28 H28A 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 C30 1.499(7) . ?
C30 C30 1.442(11) 2_556 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Co1 Co1 130.64(3) . 5_666 ?
P1 Co1 P2 109.63(3) . 5_666 ?
P1 Co1 P2 113.66(3) . . ?
N1 Co1 Co1 126.74(7) . 5_666 ?
N1 Co1 P1 102.54(7) . . ?
N1 Co1 P2 110.13(7) . . ?
N1 Co1 P2 109.44(7) . 5_666 ?
P2 Co1 Co1 55.386(19) 5_666 5_666 ?
P2 Co1 Co1 55.687(19) . 5_666 ?
P2 Co1 P2 111.07(2) . 5_666 ?
O1 K1 O1 121.4(6) 2_556 . ?
O1 K1 O1A 120.8(2) . 2_556 ?
O1 K1 O1A 3.8(6) 2_556 2_556 ?
O1 K1 O2 119.3(3) 2_556 . ?
O1 K1 O2 119.3(3) . . ?
O1 K1 N2 95.1(3) . . ?
O1 K1 N2 90.1(3) . 2_556 ?
O1 K1 N2 95.1(3) 2_556 2_556 ?
O1 K1 N2 90.1(3) 2_556 . ?
O2 K1 O1A 119.8(3) . . ?
O2 K1 O1A 119.8(3) . 2_556 ?
O2 K1 N2 84.70(7) . . ?
O2 K1 N2 84.70(7) . 2_556 ?
N2 K1 O1A 86.4(3) . 2_556 ?
N2 K1 O1A 98.9(3) . . ?
N2 K1 O1A 86.4(3) 2_556 . ?
N2 K1 O1A 98.9(3) 2_556 2_556 ?
N2 K1 N2 169.40(14) 2_556 . ?
Co1 P1 H1 117.9(13) . . ?
C1 P1 Co1 116.51(9) . . ?
C1 P1 H1 97.2(13) . . ?
C1 P1 C7 103.99(13) . . ?
C7 P1 Co1 120.19(9) . . ?
C7 P1 H1 97.0(13) . . ?
C25 O1 K1 136.8(8) . . ?
C28 O1 K1 112.5(8) . . ?
C28 O1 C25 110.7(10) . . ?
C25A O1A K1 110.8(8) . . ?
C25A O1A C28A 112.3(10) . . ?
C28A O1A K1 136.9(8) . . ?
N2 N1 Co1 178.3(2) . . ?
P1 C1 H1A 105.4 . . ?
C2 C1 P1 115.3(2) . . ?
C2 C1 H1A 105.4 . . ?
C6 C1 P1 113.02(19) . . ?
C6 C1 H1A 105.4 . . ?
C6 C1 C2 111.4(3) . . ?
Co1 P2 Co1 68.93(2) . 5_666 ?
C13 P2 Co1 117.70(9) . 5_666 ?
C13 P2 Co1 127.23(9) . . ?
C19 P2 Co1 126.31(10) . 5_666 ?
C19 P2 Co1 119.24(10) . . ?
C19 P2 C13 98.57(12) . . ?
C29 O2 K1 126.3(3) 2_556 . ?
C29 O2 K1 126.2(3) . . ?
C29 O2 C29 107.5(6) . 2_556 ?
N1 N2 K1 162.9(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.8(3) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.3(3) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 C3 112.7(3) . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.5(3) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C1 C6 C5 109.8(3) . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
P1 C7 H7 108.1 . . ?
C8 C7 P1 110.6(2) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 C12 109.9(3) . . ?
C12 C7 P1 111.82(19) . . ?
C12 C7 H7 108.1 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 C9 112.2(3) . . ?
H8B C8 H8A 107.9 . . ?
C9 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.4(3) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.3(3) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.8(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C11 C12 C7 111.2(3) . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
P2 C13 H13 107.8 . . ?
C14 C13 P2 111.95(18) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C18 109.0(2) . . ?
C18 C13 P2 112.28(19) . . ?
C18 C13 H13 107.8 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.2(3) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.7(3) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.6(3) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.9(3) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 H18A 109.1 . . ?
C13 C18 H18B 109.1 . . ?
C17 C18 C13 112.4(3) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
P2 C19 H19 107.6 . . ?
C20 C19 P2 112.5(2) . . ?
C20 C19 H19 107.6 . . ?
C24 C19 P2 113.1(2) . . ?
C24 C19 H19 107.6 . . ?
C24 C19 C20 108.2(2) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 C19 112.4(3) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 113.1(3) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.3(3) . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C22 C23 C24 110.0(3) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C19 C24 C23 111.0(3) . . ?
C19 C24 H24A 109.4 . . ?
C19 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 C26 110.7(9) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
O1A C25A H25C 110.5 . . ?
O1A C25A H25D 110.5 . . ?
O1A C25A C26A 106.3(10) . . ?
H25C C25A H25D 108.7 . . ?
C26A C25A H25C 110.5 . . ?
C26A C25A H25D 110.5 . . ?
C25 C26 H26A 112.1 . . ?
C25 C26 H26B 112.1 . . ?
C25 C26 C27 98.4(9) . . ?
H26A C26 H26B 109.7 . . ?
C27 C26 H26A 112.1 . . ?
C27 C26 H26B 112.1 . . ?
C25A C26A H26C 110.9 . . ?
C25A C26A H26D 110.9 . . ?
H26C C26A H26D 108.9 . . ?
C27A C26A C25A 104.3(9) . . ?
C27A C26A H26C 110.9 . . ?
C27A C26A H26D 110.9 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 C26 114.8(9) . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26A C27A H27C 111.0 . . ?
C26A C27A H27D 111.0 . . ?
C26A C27A C28A 103.6(8) . . ?
H27C C27A H27D 109.0 . . ?
C28A C27A H27C 111.0 . . ?
C28A C27A H27D 111.0 . . ?
O1 C28 C27 99.9(10) . . ?
O1 C28 H28B 111.8 . . ?
O1 C28 H28A 111.8 . . ?
C27 C28 H28B 111.8 . . ?
C27 C28 H28A 111.8 . . ?
H28B C28 H28A 109.5 . . ?
O1A C28A C27A 106.3(9) . . ?
O1A C28A H28C 110.5 . . ?
O1A C28A H28D 110.5 . . ?
C27A C28A H28C 110.5 . . ?
C27A C28A H28D 110.5 . . ?
H28C C28A H28D 108.7 . . ?
O2 C29 H29B 110.3 . . ?
O2 C29 H29A 110.3 . . ?
O2 C29 C30 107.0(4) . . ?
H29B C29 H29A 108.6 . . ?
C30 C29 H29B 110.3 . . ?
C30 C29 H29A 110.3 . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C30 C30 C29 103.7(3) 2_556 . ?
C30 C30 H30A 111.0 2_556 . ?
C30 C30 H30B 111.0 2_556 . ?
H30A C30 H30B 109.0 . . ?

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
Co1 P1 C1 C2 -161.5(2) . . . . ?
Co1 P1 C1 C6 68.8(2) . . . . ?
Co1 P1 C7 C8 82.4(2) . . . . ?
Co1 P1 C7 C12 -40.4(2) . . . . ?
Co1 P2 C13 C14 -30.0(2) . . . . ?
Co1 P2 C13 C14 53.6(2) 5_666 . . . ?
Co1 P2 C13 C18 -69.4(2) 5_666 . . . ?
Co1 P2 C13 C18 -153.05(17) . . . . ?
Co1 P2 C19 C20 -157.12(17) 5_666 . . . ?
Co1 P2 C19 C20 -72.9(2) . . . . ?
Co1 P2 C19 C24 50.0(3) . . . . ?
Co1 P2 C19 C24 -34.3(3) 5_666 . . . ?
K1 O1 C25 C26 153.0(12) . . . . ?
K1 O1 C28 C27 -158.3(9) . . . . ?
K1 O1A C25A C26A -167.2(10) . . . . ?
K1 O1A C28A C27A -175.8(12) . . . . ?
K1 O2 C29 C30 169.6(3) . . . . ?
P1 C1 C2 C3 173.3(3) . . . . ?
P1 C1 C6 C5 -170.6(2) . . . . ?
P1 C7 C8 C9 -178.1(3) . . . . ?
P1 C7 C12 C11 179.0(2) . . . . ?
O1 C25 C26 C27 16.4(16) . . . . ?
O1A C25A C26A C27A -24.8(16) . . . . ?
C1 P1 C7 C8 -145.0(2) . . . . ?
C1 P1 C7 C12 92.2(2) . . . . ?
C1 C2 C3 C4 53.4(5) . . . . ?
P2 C13 C14 C15 177.4(2) . . . . ?
P2 C13 C18 C17 -179.8(2) . . . . ?
P2 C19 C20 C21 -178.7(2) . . . . ?
P2 C19 C24 C23 175.1(2) . . . . ?
O2 C29 C30 C30 27.8(7) . . . 2_556 ?
C2 C1 C6 C5 57.7(4) . . . . ?
C2 C3 C4 C5 -54.3(5) . . . . ?
C3 C4 C5 C6 56.0(5) . . . . ?
C4 C5 C6 C1 -57.0(4) . . . . ?
C6 C1 C2 C3 -56.2(4) . . . . ?
C7 P1 C1 C2 63.8(3) . . . . ?
C7 P1 C1 C6 -65.9(2) . . . . ?
C7 C8 C9 C10 54.4(4) . . . . ?
C8 C7 C12 C11 55.8(3) . . . . ?
C8 C9 C10 C11 -55.1(4) . . . . ?
C9 C10 C11 C12 56.9(4) . . . . ?
C10 C11 C12 C7 -57.4(4) . . . . ?
C12 C7 C8 C9 -54.2(4) . . . . ?
C13 P2 C19 C20 68.9(2) . . . . ?
C13 P2 C19 C24 -168.2(2) . . . . ?
C13 C14 C15 C16 59.2(4) . . . . ?
C14 C13 C18 C17 55.5(3) . . . . ?
C14 C15 C16 C17 -56.0(5) . . . . ?
C15 C16 C17 C18 53.8(5) . . . . ?
C16 C17 C18 C13 -54.3(4) . . . . ?
C18 C13 C14 C15 -57.7(3) . . . . ?
C19 P2 C13 C14 -167.3(2) . . . . ?
C19 P2 C13 C18 69.6(2) . . . . ?
C19 C20 C21 C22 -53.4(4) . . . . ?
C20 C19 C24 C23 -59.7(3) . . . . ?
C20 C21 C22 C23 52.8(4) . . . . ?
C21 C22 C23 C24 -55.7(4) . . . . ?
C22 C23 C24 C19 61.2(4) . . . . ?
C24 C19 C20 C21 55.7(4) . . . . ?
C25 O1 C28 C27 20.8(15) . . . . ?
C25 C26 C27 C28 -3.3(15) . . . . ?
C25A O1A C28A C27A 3.6(17) . . . . ?
C25A C26A C27A C28A 26.1(14) . . . . ?
C26 C27 C28 O1 -10.6(15) . . . . ?
C26A C27A C28A O1A -19.0(15) . . . . ?
C28 O1 C25 C26 -25.7(18) . . . . ?
C28A O1A C25A C26A 13.3(18) . . . . ?
C29 O2 C29 C30 -10.4(3) 2_556 . . . ?

_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 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.749
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_9935
_database_code_depnum_ccdc_archive 'CCDC 2193855'
loop_
_audit_author_name
_audit_author_address
'Rui Feng'
;peking university
China
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H46 Br Co N P2'
_chemical_formula_sum            'C27 H46 Br Co N P2'
_chemical_formula_weight         585.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Co Br 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'
Br Br -0.2901 2.4595 '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'
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                   9.8615(3)
_cell_length_b                   15.4191(4)
_cell_length_c                   19.5790(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.827(2)
_cell_angle_gamma                90
_cell_volume                     2913.89(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11907
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.8090
_cell_measurement_theta_min      2.5290
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25300
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  63.00   0.50    1.32    --   -9.60   0.00-120.00  286
  2  ω    -52.00  -4.00   0.50    1.32    --   -9.60  82.00 -90.00   96
  3  ω     -6.00  20.00   0.50    1.32    --    9.60  82.00-150.00   52
  4  ω     65.00  96.00   0.50    1.32    --    9.60  82.00-150.00   62
  5  ω     -6.00  74.00   0.50    1.32    --    9.60  38.00-150.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170230000
_diffrn_orient_matrix_UB_12      -0.0380946000
_diffrn_orient_matrix_UB_13      0.0167465000
_diffrn_orient_matrix_UB_21      -0.0253316000
_diffrn_orient_matrix_UB_22      -0.0193461000
_diffrn_orient_matrix_UB_23      -0.0329785000
_diffrn_orient_matrix_UB_31      0.0668802000
_diffrn_orient_matrix_UB_32      -0.0170741000
_diffrn_orient_matrix_UB_33      0.0000816000
_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                5651
_reflns_number_total             6627
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.040
_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)+(0.0306P)²+1.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C12)=Sof(H12C)=Sof(H12D)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(C11)=Sof(H11C)=Sof(H11D)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C1)=Sof(H1)=Sof(C10)=Sof(H10C)=Sof(H10D)=Sof(C7)=Sof(H7)=
 Sof(P1)=1-FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(C1A)=Sof(H1A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C10A)=
 Sof(H10A)=Sof(H10B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(P1A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C7A(H7A), C1A(H1A), C1(H1), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C13(H13A,H13B), C20(H20A,H20B), C8A(H8AA,H8AB), C2A(H2AA,
 H2AB), C9A(H9AA,H9AB), C6A(H6AA,H6AB), C11A(H11A,H11B), C12A(H12A,H12B),
 C10A(H10A,H10B), C3A(H3AA,H3AB), C5A(H5AA,H5AB), C4A(H4AA,H4AB), C12(H12C,
 H12D), C8(H8A,H8B), C6(H6A,H6B), C5(H5A,H5B), C2(H2A,H2B), C9(H9A,H9B),
 C11(H11C,H11D), C3(H3A,H3B), C4(H4A,H4B), C10(H10C,H10D)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C18(H18), C17(H17)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C)
;
_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
Br1 Br 0.14199(2) 0.41946(2) 0.43141(2) 0.03987(7) Uani 1 1 d . . . . .
Co1 Co 0.22734(2) 0.37674(2) 0.55018(2) 0.02115(6) Uani 1 1 d . . . . .
P2 P 0.36683(5) 0.46260(3) 0.63069(2) 0.02573(10) Uani 1 1 d . . . . .
N1 N 0.07066(14) 0.40446(9) 0.60609(7) 0.0249(3) Uani 1 1 d . . . . .
C14 C 0.02858(17) 0.25507(12) 0.64925(9) 0.0256(4) Uani 1 1 d . . . . .
C15 C 0.13844(18) 0.20399(12) 0.63580(10) 0.0286(4) Uani 1 1 d . . . . .
C19 C -0.03047(19) 0.23380(13) 0.70587(10) 0.0334(4) Uani 1 1 d . . . . .
H19 H -0.103538 0.267325 0.714505 0.040 Uiso 1 1 calc R U . . .
C21 C 0.23323(19) 0.50615(12) 0.67560(10) 0.0319(4) Uani 1 1 d . . . . .
H21A H 0.275980 0.522689 0.722915 0.038 Uiso 1 1 calc R U . . .
H21B H 0.191275 0.557407 0.651341 0.038 Uiso 1 1 calc R U . . .
C13 C -0.03049(17) 0.33331(12) 0.60639(10) 0.0282(4) Uani 1 1 d . . . . .
H13A H -0.065719 0.314892 0.558680 0.034 Uiso 1 1 calc R U . . .
H13B H -0.108051 0.355577 0.624554 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1223(2) 0.43802(13) 0.67713(10) 0.0327(4) Uani 1 1 d . . . . .
H20A H 0.160862 0.390876 0.707862 0.039 Uiso 1 1 calc R U . . .
H20B H 0.046531 0.463444 0.694933 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4373(2) 0.56326(13) 0.59779(12) 0.0393(5) Uani 1 1 d . . . . .
H22 H 0.516363 0.545879 0.577690 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1833(2) 0.13533(14) 0.68196(13) 0.0468(6) Uani 1 1 d . . . . .
H16 H 0.256988 0.101346 0.674750 0.056 Uiso 1 1 calc R U . . .
C25 C 0.5083(2) 0.43314(13) 0.70550(11) 0.0391(5) Uani 1 1 d . . . . .
H25 H 0.528167 0.484426 0.735441 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6411(2) 0.41070(17) 0.67963(14) 0.0534(6) Uani 1 1 d . . . . .
H26A H 0.624078 0.361657 0.648850 0.080 Uiso 1 1 calc R U . . .
H26B H 0.713753 0.396961 0.718800 0.080 Uiso 1 1 calc R U . . .
H26C H 0.668294 0.459465 0.655066 0.080 Uiso 1 1 calc R U . . .
C18 C 0.0149(2) 0.16516(15) 0.74958(11) 0.0441(5) Uani 1 1 d . . . . .
H18 H -0.027264 0.152470 0.786741 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1223(2) 0.11623(16) 0.73765(14) 0.0534(6) Uani 1 1 d . . . . .
H17 H 0.154669 0.069955 0.766944 0.064 Uiso 1 1 calc R U . . .
C7A C 0.4009(4) 0.1764(2) 0.59034(18) 0.0202(7) Uani 0.745(2) 1 d . . P A 1
H7A H 0.433077 0.185415 0.640604 0.024 Uiso 0.745(2) 1 calc R U P A 1
C23 C 0.3295(3) 0.60314(16) 0.53883(14) 0.0554(6) Uani 1 1 d . . . . .
H23A H 0.301901 0.560951 0.502586 0.083 Uiso 1 1 calc R U . . .
H23B H 0.368802 0.652585 0.520243 0.083 Uiso 1 1 calc R U . . .
H23C H 0.250108 0.620937 0.556631 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4897(3) 0.63211(16) 0.65330(15) 0.0595(7) Uani 1 1 d . . . . .
H24A H 0.414845 0.650435 0.674477 0.089 Uiso 1 1 calc R U . . .
H24B H 0.524550 0.681000 0.631888 0.089 Uiso 1 1 calc R U . . .
H24C H 0.562444 0.608043 0.688344 0.089 Uiso 1 1 calc R U . . .
C1A C 0.1307(3) 0.1600(2) 0.49537(17) 0.0257(7) Uani 0.745(2) 1 d . . P A 1
H1A H 0.147150 0.099740 0.510643 0.031 Uiso 0.745(2) 1 calc R U P A 1
C8A C 0.5037(2) 0.22408(16) 0.55495(14) 0.0279(5) Uani 0.745(2) 1 d . . P A 1
H8AA H 0.479621 0.214129 0.505006 0.033 Uiso 0.745(2) 1 calc R U P A 1
H8AB H 0.498075 0.285916 0.563035 0.033 Uiso 0.745(2) 1 calc R U P A 1
C27 C 0.4655(3) 0.36080(17) 0.74928(13) 0.0581(7) Uani 1 1 d . . . . .
H27A H 0.391097 0.380542 0.770208 0.087 Uiso 1 1 calc R U . . .
H27B H 0.542986 0.344544 0.785199 0.087 Uiso 1 1 calc R U . . .
H27C H 0.435202 0.311573 0.720096 0.087 Uiso 1 1 calc R U . . .
C2A C 0.1849(3) 0.17099(18) 0.42815(13) 0.0348(6) Uani 0.745(2) 1 d . . P A 1
H2AA H 0.282892 0.157006 0.437121 0.042 Uiso 0.745(2) 1 calc R U P A 1
H2AB H 0.174321 0.231003 0.413154 0.042 Uiso 0.745(2) 1 calc R U P A 1
C9A C 0.6513(3) 0.1930(2) 0.5831(2) 0.0399(8) Uani 0.745(2) 1 d . . P A 1
H9AA H 0.714008 0.222526 0.558563 0.048 Uiso 0.745(2) 1 calc R U P A 1
H9AB H 0.678225 0.207553 0.632172 0.048 Uiso 0.745(2) 1 calc R U P A 1
C6A C -0.0262(3) 0.1754(2) 0.48053(15) 0.0371(6) Uani 0.745(2) 1 d . . P A 1
H6AA H -0.045635 0.235054 0.465953 0.045 Uiso 0.745(2) 1 calc R U P A 1
H6AB H -0.060799 0.166100 0.522904 0.045 Uiso 0.745(2) 1 calc R U P A 1
C11A C 0.5588(3) 0.04644(17) 0.60660(16) 0.0376(6) Uani 0.745(2) 1 d . . P A 1
H11A H 0.581004 0.054137 0.656827 0.045 Uiso 0.745(2) 1 calc R U P A 1
H11B H 0.564371 -0.014981 0.596840 0.045 Uiso 0.745(2) 1 calc R U P A 1
C12A C 0.4109(2) 0.07856(15) 0.57797(13) 0.0278(5) Uani 0.745(2) 1 d . . P A 1
H12A H 0.346755 0.048001 0.600930 0.033 Uiso 0.745(2) 1 calc R U P A 1
H12B H 0.385458 0.066453 0.528367 0.033 Uiso 0.745(2) 1 calc R U P A 1
C10A C 0.6638(3) 0.0955(3) 0.5740(2) 0.0474(8) Uani 0.745(2) 1 d . . P A 1
H10A H 0.756612 0.077005 0.595758 0.057 Uiso 0.745(2) 1 calc R U P A 1
H10B H 0.648924 0.081839 0.524707 0.057 Uiso 0.745(2) 1 calc R U P A 1
C3A C 0.1073(4) 0.1124(2) 0.36988(16) 0.0531(9) Uani 0.745(2) 1 d . . P A 1
H3AA H 0.139295 0.124342 0.327172 0.064 Uiso 0.745(2) 1 calc R U P A 1
H3AB H 0.128351 0.052252 0.382295 0.064 Uiso 0.745(2) 1 calc R U P A 1
C5A C -0.1012(4) 0.1140(3) 0.4232(2) 0.0577(10) Uani 0.745(2) 1 d . . P A 1
H5AA H -0.086814 0.054437 0.438955 0.069 Uiso 0.745(2) 1 calc R U P A 1
H5AB H -0.199901 0.125692 0.414071 0.069 Uiso 0.745(2) 1 calc R U P A 1
C4A C -0.0480(4) 0.1257(2) 0.35711(16) 0.0586(10) Uani 0.745(2) 1 d . . P A 1
H4AA H -0.070342 0.183651 0.338976 0.070 Uiso 0.745(2) 1 calc R U P A 1
H4AB H -0.093299 0.084503 0.322395 0.070 Uiso 0.745(2) 1 calc R U P A 1
P1A P 0.2263(5) 0.2309(2) 0.5663(2) 0.0178(4) Uani 0.745(2) 1 d . . P A 1
C12 C 0.4791(8) 0.1856(5) 0.6302(5) 0.0342(18) Uani 0.255(2) 1 d . . P A 2
H12C H 0.437373 0.172409 0.669803 0.041 Uiso 0.255(2) 1 calc R U P A 2
H12D H 0.500795 0.247003 0.631931 0.041 Uiso 0.255(2) 1 calc R U P A 2
C8 C 0.4449(7) 0.1840(5) 0.5000(4) 0.0332(17) Uani 0.255(2) 1 d . . P A 2
H8A H 0.381640 0.168000 0.457146 0.040 Uiso 0.255(2) 1 calc R U P A 2
H8B H 0.464098 0.245491 0.497827 0.040 Uiso 0.255(2) 1 calc R U P A 2
C6 C -0.0384(7) 0.2223(6) 0.4572(4) 0.0286(16) Uani 0.255(2) 1 d . . P A 2
H6A H -0.083457 0.205289 0.494763 0.034 Uiso 0.255(2) 1 calc R U P A 2
H6B H -0.035371 0.285106 0.456082 0.034 Uiso 0.255(2) 1 calc R U P A 2
C5 C -0.1236(9) 0.1889(6) 0.3878(5) 0.043(2) Uani 0.255(2) 1 d . . P A 2
H5A H -0.216698 0.212344 0.380633 0.052 Uiso 0.255(2) 1 calc R U P A 2
H5B H -0.081867 0.208631 0.349774 0.052 Uiso 0.255(2) 1 calc R U P A 2
C2 C 0.1050(9) 0.0874(5) 0.4690(4) 0.0388(19) Uani 0.255(2) 1 d . . P A 2
H2A H 0.198523 0.064935 0.474658 0.047 Uiso 0.255(2) 1 calc R U P A 2
H2B H 0.066211 0.065883 0.507461 0.047 Uiso 0.255(2) 1 calc R U P A 2
C9 C 0.5804(8) 0.1333(6) 0.5054(5) 0.047(2) Uani 0.255(2) 1 d . . P A 2
H9A H 0.625025 0.149967 0.467562 0.057 Uiso 0.255(2) 1 calc R U P A 2
H9B H 0.560859 0.071615 0.501380 0.057 Uiso 0.255(2) 1 calc R U P A 2
C11 C 0.6151(8) 0.1335(6) 0.6372(5) 0.047(2) Uani 0.255(2) 1 d . . P A 2
H11C H 0.679005 0.149701 0.679822 0.056 Uiso 0.255(2) 1 calc R U P A 2
H11D H 0.596062 0.071907 0.639204 0.056 Uiso 0.255(2) 1 calc R U P A 2
C3 C 0.0182(9) 0.0537(6) 0.4004(5) 0.048(2) Uani 0.255(2) 1 d . . P A 2
H3A H 0.014061 -0.009151 0.401887 0.057 Uiso 0.255(2) 1 calc R U P A 2
H3B H 0.061900 0.069942 0.362189 0.057 Uiso 0.255(2) 1 calc R U P A 2
C4 C -0.1300(10) 0.0909(7) 0.3875(6) 0.047(2) Uani 0.255(2) 1 d . . P A 2
H4A H -0.182148 0.070748 0.342827 0.057 Uiso 0.255(2) 1 calc R U P A 2
H4B H -0.176703 0.071057 0.423623 0.057 Uiso 0.255(2) 1 calc R U P A 2
C1 C 0.1102(10) 0.1866(6) 0.4719(5) 0.027(2) Uani 0.255(2) 1 d . . P A 2
H1 H 0.151559 0.205348 0.432915 0.032 Uiso 0.255(2) 1 calc R U P A 2
C10 C 0.6774(10) 0.1525(9) 0.5758(6) 0.044(3) Uani 0.255(2) 1 d . . P A 2
H10C H 0.761079 0.118282 0.579348 0.052 Uiso 0.255(2) 1 calc R U P A 2
H10D H 0.703654 0.213173 0.577093 0.052 Uiso 0.255(2) 1 calc R U P A 2
C7 C 0.3738(12) 0.1666(8) 0.5630(5) 0.028(2) Uani 0.255(2) 1 d . . P A 2
H7 H 0.345203 0.105660 0.562657 0.034 Uiso 0.255(2) 1 calc R U P A 2
P1 P 0.2208(16) 0.2367(9) 0.5543(7) 0.032(3) Uani 0.255(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Co1 2.3973(3) . ?
Co1 P2 2.2893(5) . ?
Co1 N1 2.1123(14) . ?
Co1 P1A 2.271(4) . ?
Co1 P1 2.162(13) . ?
P2 C21 1.8533(18) . ?
P2 C22 1.868(2) . ?
P2 C25 1.8602(19) . ?
N1 C13 1.484(2) . ?
N1 C20 1.474(2) . ?
C14 C15 1.407(2) . ?
C14 C19 1.393(2) . ?
C14 C13 1.516(2) . ?
C15 C16 1.403(3) . ?
C15 P1A 1.806(5) . ?
C15 P1 1.999(15) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.521(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 H22 0.9800 . ?
C22 C23 1.529(3) . ?
C22 C24 1.531(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.537(3) . ?
C25 C27 1.519(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.359(3) . ?
C17 H17 0.9300 . ?
C7A H7A 0.9800 . ?
C7A C8A 1.528(4) . ?
C7A C12A 1.535(4) . ?
C7A P1A 1.887(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1A H1A 0.9800 . ?
C1A C2A 1.528(4) . ?
C1A C6A 1.533(4) . ?
C1A P1A 1.864(5) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.524(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.532(4) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.521(4) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C5A 1.538(5) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.533(3) . ?
C11A C10A 1.524(4) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.514(5) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C4A 1.503(6) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.545(11) . ?
C12 C7 1.528(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.533(10) . ?
C8 C7 1.562(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.532(11) . ?
C6 C1 1.536(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.512(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.528(11) . ?
C2 C1 1.532(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.538(14) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C10 1.486(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.542(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H1 0.9800 . ?
C1 P1 1.914(16) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C7 H7 0.9800 . ?
C7 P1 1.84(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Co1 Br1 123.433(16) . . ?
N1 Co1 Br1 107.36(4) . . ?
N1 Co1 P2 85.77(4) . . ?
N1 Co1 P1A 95.96(12) . . ?
N1 Co1 P1 98.8(4) . . ?
P1A Co1 Br1 113.32(11) . . ?
P1A Co1 P2 119.75(11) . . ?
P1 Co1 Br1 107.6(4) . . ?
P1 Co1 P2 124.8(4) . . ?
C21 P2 Co1 98.68(6) . . ?
C21 P2 C22 102.32(9) . . ?
C21 P2 C25 101.91(9) . . ?
C22 P2 Co1 117.16(7) . . ?
C25 P2 Co1 130.45(7) . . ?
C25 P2 C22 101.68(10) . . ?
C13 N1 Co1 114.60(11) . . ?
C20 N1 Co1 114.33(11) . . ?
C20 N1 C13 111.01(14) . . ?
C15 C14 C13 124.41(15) . . ?
C19 C14 C15 118.72(17) . . ?
C19 C14 C13 116.87(16) . . ?
C14 C15 P1A 121.28(19) . . ?
C14 C15 P1 117.6(4) . . ?
C16 C15 C14 117.06(17) . . ?
C16 C15 P1A 121.5(2) . . ?
C16 C15 P1 125.4(4) . . ?
C14 C19 H19 118.7 . . ?
C18 C19 C14 122.67(18) . . ?
C18 C19 H19 118.7 . . ?
P2 C21 H21A 109.6 . . ?
P2 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C20 C21 P2 110.06(12) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
N1 C13 C14 114.10(14) . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N1 C20 C21 109.56(15) . . ?
N1 C20 H20A 109.8 . . ?
N1 C20 H20B 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
P2 C22 H22 107.1 . . ?
C23 C22 P2 110.14(14) . . ?
C23 C22 H22 107.1 . . ?
C23 C22 C24 109.8(2) . . ?
C24 C22 P2 115.23(17) . . ?
C24 C22 H22 107.1 . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.60(19) . . ?
C17 C16 H16 118.7 . . ?
P2 C25 H25 107.4 . . ?
C26 C25 P2 110.34(15) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 P2 111.91(16) . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 112.03(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.05(19) . . ?
C17 C18 H18 120.5 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C8A C7A H7A 106.2 . . ?
C8A C7A C12A 109.3(3) . . ?
C8A C7A P1A 109.2(3) . . ?
C12A C7A H7A 106.2 . . ?
C12A C7A P1A 118.9(2) . . ?
P1A C7A H7A 106.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2A C1A H1A 107.6 . . ?
C2A C1A C6A 109.7(3) . . ?
C2A C1A P1A 111.3(3) . . ?
C6A C1A H1A 107.6 . . ?
C6A C1A P1A 112.8(3) . . ?
P1A C1A H1A 107.6 . . ?
C7A C8A H8AA 109.4 . . ?
C7A C8A H8AB 109.4 . . ?
H8AA C8A H8AB 108.0 . . ?
C9A C8A C7A 111.0(2) . . ?
C9A C8A H8AA 109.4 . . ?
C9A C8A H8AB 109.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
C1A C2A C3A 111.5(3) . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C8A C9A H9AA 109.4 . . ?
C8A C9A H9AB 109.4 . . ?
H9AA C9A H9AB 108.0 . . ?
C10A C9A C8A 111.3(3) . . ?
C10A C9A H9AA 109.4 . . ?
C10A C9A H9AB 109.4 . . ?
C1A C6A H6AA 109.4 . . ?
C1A C6A H6AB 109.4 . . ?
C1A C6A C5A 111.0(3) . . ?
H6AA C6A H6AB 108.0 . . ?
C5A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
H11A C11A H11B 108.0 . . ?
C12A C11A H11A 109.4 . . ?
C12A C11A H11B 109.4 . . ?
C10A C11A H11A 109.4 . . ?
C10A C11A H11B 109.4 . . ?
C10A C11A C12A 111.3(2) . . ?
C7A C12A H12A 109.6 . . ?
C7A C12A H12B 109.6 . . ?
C11A C12A C7A 110.3(2) . . ?
C11A C12A H12A 109.6 . . ?
C11A C12A H12B 109.6 . . ?
H12A C12A H12B 108.1 . . ?
C9A C10A C11A 111.4(3) . . ?
C9A C10A H10A 109.4 . . ?
C9A C10A H10B 109.4 . . ?
C11A C10A H10A 109.4 . . ?
C11A C10A H10B 109.4 . . ?
H10A C10A H10B 108.0 . . ?
C2A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A C2A 112.2(3) . . ?
C4A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.1 . . ?
C4A C5A C6A 110.7(3) . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C3A C4A H4AA 109.4 . . ?
C3A C4A H4AB 109.4 . . ?
C5A C4A C3A 111.2(3) . . ?
C5A C4A H4AA 109.4 . . ?
C5A C4A H4AB 109.4 . . ?
H4AA C4A H4AB 108.0 . . ?
C15 P1A Co1 110.41(18) . . ?
C15 P1A C7A 105.3(3) . . ?
C15 P1A C1A 100.3(2) . . ?
C7A P1A Co1 116.5(2) . . ?
C1A P1A Co1 119.6(3) . . ?
C1A P1A C7A 102.8(2) . . ?
H12C C12 H12D 107.7 . . ?
C11 C12 H12C 108.8 . . ?
C11 C12 H12D 108.8 . . ?
C7 C12 H12C 108.8 . . ?
C7 C12 H12D 108.8 . . ?
C7 C12 C11 113.6(9) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C9 C8 C7 112.6(7) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C5 C6 C1 112.0(7) . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 C6 110.7(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.4(7) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 C10 109.6(8) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C12 C11 H11C 109.9 . . ?
C12 C11 H11D 109.9 . . ?
H11C C11 H11D 108.3 . . ?
C10 C11 C12 108.7(8) . . ?
C10 C11 H11C 109.9 . . ?
C10 C11 H11D 109.9 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C2 C3 C4 111.0(8) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C5 C4 C3 109.5(8) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C1 H1 106.3 . . ?
C6 C1 P1 111.8(7) . . ?
C2 C1 C6 109.1(7) . . ?
C2 C1 H1 106.3 . . ?
C2 C1 P1 116.3(8) . . ?
P1 C1 H1 106.3 . . ?
C9 C10 H10C 108.8 . . ?
C9 C10 H10D 108.8 . . ?
C11 C10 C9 113.8(8) . . ?
C11 C10 H10C 108.8 . . ?
C11 C10 H10D 108.8 . . ?
H10C C10 H10D 107.7 . . ?
C12 C7 C8 108.1(8) . . ?
C12 C7 H7 109.5 . . ?
C12 C7 P1 111.6(9) . . ?
C8 C7 H7 109.5 . . ?
C8 C7 P1 108.6(8) . . ?
P1 C7 H7 109.5 . . ?
C15 P1 Co1 107.6(6) . . ?
C1 P1 Co1 112.8(8) . . ?
C1 P1 C15 108.4(8) . . ?
C7 P1 Co1 124.2(8) . . ?
C7 P1 C15 103.7(8) . . ?
C7 P1 C1 99.0(7) . . ?

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 P2 C21 C20 33.93(14) . . . . ?
Co1 P2 C22 C23 36.55(19) . . . . ?
Co1 P2 C22 C24 161.38(15) . . . . ?
Co1 P2 C25 C26 77.83(18) . . . . ?
Co1 P2 C25 C27 -47.6(2) . . . . ?
Co1 N1 C13 C14 70.06(17) . . . . ?
Co1 N1 C20 C21 44.39(17) . . . . ?
P2 C21 C20 N1 -51.76(18) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C14 C15 P1A Co1 31.4(3) . . . . ?
C14 C15 P1A C7A 157.87(19) . . . . ?
C14 C15 P1A C1A -95.7(2) . . . . ?
C14 C19 C18 C17 0.5(3) . . . . ?
C15 C14 C19 C18 0.5(3) . . . . ?
C15 C14 C13 N1 -61.3(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C19 C14 C15 C16 -1.3(3) . . . . ?
C19 C14 C15 P1A -176.66(19) . . . . ?
C19 C14 C15 P1 -179.8(4) . . . . ?
C19 C14 C13 N1 118.12(17) . . . . ?
C19 C18 C17 C16 -0.5(4) . . . . ?
C21 P2 C22 C23 -70.05(18) . . . . ?
C21 P2 C22 C24 54.77(19) . . . . ?
C21 P2 C25 C26 -169.68(15) . . . . ?
C21 P2 C25 C27 64.85(17) . . . . ?
C13 N1 C20 C21 175.92(14) . . . . ?
C13 C14 C15 C16 178.10(19) . . . . ?
C13 C14 C15 P1A 2.8(3) . . . . ?
C13 C14 C15 P1 -0.4(5) . . . . ?
C13 C14 C19 C18 -178.98(19) . . . . ?
C20 N1 C13 C14 -61.33(19) . . . . ?
C22 P2 C21 C20 154.32(14) . . . . ?
C22 P2 C25 C26 -64.23(17) . . . . ?
C22 P2 C25 C27 170.29(16) . . . . ?
C16 C15 P1A Co1 -143.7(2) . . . . ?
C16 C15 P1A C7A -17.3(3) . . . . ?
C16 C15 P1A C1A 89.2(3) . . . . ?
C25 P2 C21 C20 -100.74(14) . . . . ?
C25 P2 C22 C23 -175.17(17) . . . . ?
C25 P2 C22 C24 -50.35(19) . . . . ?
C7A C8A C9A C10A 56.9(4) . . . . ?
C1A C2A C3A C4A 54.4(4) . . . . ?
C1A C6A C5A C4A -58.0(4) . . . . ?
C8A C7A C12A C11A 58.4(3) . . . . ?
C8A C7A P1A Co1 -33.2(3) . . . . ?
C8A C7A P1A C15 -155.8(2) . . . . ?
C8A C7A P1A C1A 99.5(3) . . . . ?
C8A C9A C10A C11A -54.4(4) . . . . ?
C2A C1A C6A C5A 56.8(4) . . . . ?
C2A C1A P1A Co1 58.7(3) . . . . ?
C2A C1A P1A C15 179.4(2) . . . . ?
C2A C1A P1A C7A -72.1(3) . . . . ?
C2A C3A C4A C5A -54.9(4) . . . . ?
C6A C1A C2A C3A -54.8(3) . . . . ?
C6A C1A P1A Co1 -65.1(4) . . . . ?
C6A C1A P1A C15 55.6(3) . . . . ?
C6A C1A P1A C7A 164.0(3) . . . . ?
C6A C5A C4A C3A 56.3(4) . . . . ?
C12A C7A C8A C9A -58.6(3) . . . . ?
C12A C7A P1A Co1 -159.5(2) . . . . ?
C12A C7A P1A C15 77.8(3) . . . . ?
C12A C7A P1A C1A -26.8(4) . . . . ?
C12A C11A C10A C9A 54.6(4) . . . . ?
C10A C11A C12A C7A -56.9(3) . . . . ?
P1A C15 C16 C17 176.6(2) . . . . ?
P1A C7A C8A C9A 169.7(2) . . . . ?
P1A C7A C12A C11A -175.3(3) . . . . ?
P1A C1A C2A C3A 179.6(3) . . . . ?
P1A C1A C6A C5A -178.5(3) . . . . ?
C12 C11 C10 C9 -56.6(12) . . . . ?
C12 C7 P1 Co1 59.8(12) . . . . ?
C12 C7 P1 C15 -62.9(10) . . . . ?
C12 C7 P1 C1 -174.5(8) . . . . ?
C8 C9 C10 C11 56.3(12) . . . . ?
C8 C7 P1 Co1 -59.2(11) . . . . ?
C8 C7 P1 C15 178.0(6) . . . . ?
C8 C7 P1 C1 66.4(9) . . . . ?
C6 C5 C4 C3 -58.0(11) . . . . ?
C5 C6 C1 C2 -55.3(10) . . . . ?
C5 C6 C1 P1 174.7(8) . . . . ?
C2 C3 C4 C5 57.0(11) . . . . ?
C9 C8 C7 C12 54.5(11) . . . . ?
C9 C8 C7 P1 175.7(7) . . . . ?
C11 C12 C7 C8 -56.0(11) . . . . ?
C11 C12 C7 P1 -175.3(8) . . . . ?
C3 C2 C1 C6 54.4(10) . . . . ?
C3 C2 C1 P1 -178.1(8) . . . . ?
C1 C6 C5 C4 58.6(11) . . . . ?
C1 C2 C3 C4 -56.3(11) . . . . ?
C7 C12 C11 C10 57.5(11) . . . . ?
C7 C8 C9 C10 -54.3(10) . . . . ?
P1 C15 C16 C17 179.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_exp_9082
_database_code_depnum_ccdc_archive 'CCDC 2193857'
loop_
_audit_author_name
_audit_author_address
'Rui Feng'
;peking university
China
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H90 Co2 N4 P4, C18 H36 K N2 O6, 3(C4 H10 O)'
_chemical_formula_sum            'C78 H156 Co2 K N6 O9 P4'
_chemical_formula_weight         1602.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P O Co K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.9250(7)
_cell_length_b                   18.5369(4)
_cell_length_c                   17.6376(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.471(2)
_cell_angle_gamma                90
_cell_volume                     9196.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20563
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.7600
_cell_measurement_theta_min      2.5370
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33343
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  36.00   0.50    6.69    --  -13.00 -38.00  90.00  244
  2  ω    -76.00 -20.00   0.50    6.69    --   13.00 -82.00  90.00  112
  3  ω     -4.00  22.00   0.50    6.69    --   13.00 -82.00  90.00   52
  4  ω    -15.00  91.00   0.50    6.69    --   13.00  57.00 -90.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0006412000
_diffrn_orient_matrix_UB_12      0.0359949000
_diffrn_orient_matrix_UB_13      0.0133305000
_diffrn_orient_matrix_UB_21      0.0155690000
_diffrn_orient_matrix_UB_22      0.0107186000
_diffrn_orient_matrix_UB_23      -0.0236260000
_diffrn_orient_matrix_UB_31      -0.0198497000
_diffrn_orient_matrix_UB_32      0.0073147000
_diffrn_orient_matrix_UB_33      -0.0311710000
_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                9007
_reflns_number_total             10505
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         10505
_refine_ls_number_restraints     696
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+14.0122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C41 = O5-C40 = O5-C39 = C38-C39
 1.54 with sigma of 0.01
 C41-O5
 2.5 with sigma of 0.04
 C40-C39
 2.5 with sigma of 0.04
 O5-C38
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C39 \\sim C41 \\sim C40 \\sim C38 \\sim O5 \\sim H41A \\sim H41B \\sim H41C
\\sim H38C \\sim H40A \\sim H40B \\sim H39A \\sim H39B: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C41 \\sim C40 \\sim C39 \\sim O5 \\sim C38: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
4. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C1A)=Sof(H1A)=Sof(C7A)=Sof(H7A)=Sof(C12A)=
 Sof(H12C)=Sof(H12D)=Sof(P1A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C5A)=Sof(H5AA)=
 Sof(H5AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C10A)=Sof(H10C)=
 Sof(H10D)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C1)=Sof(H1)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(P1)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11C)=Sof(H11D)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 FVAR(1)
 Fixed Sof: C39(0.5) H39A(0.5) H39B(0.5) C41(0.5) H41A(0.5) H41B(0.5)
 H41C(0.5) C40(0.5) H40A(0.5) H40B(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5)
 O5(0.5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C19(H19), C1(H1), C7(H7), C1A(H1A), C7A(H7A)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C18(H18A,H18B), C28(H28A,H28B), C14(H14A,
 H14B), C25(H25A,H25B), C33(H33A,H33B), C30(H30A,H30B), C29(H29A,H29B),
 C26(H26A,H26B), C27(H27A,H27B), C24(H24A,H24B), C15(H15A,H15B), C17(H17A,H17B),
  C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B), C20(H20A,H20B), C21(H21A,
 H21B), C35(H35A,H35B), C36(H36A,H36B), C2(H2A,H2B), C8(H8A,H8B), C3(H3A,H3B),
 C6(H6A,H6B), C12(H12A,H12B), C9A(H9AA,H9AB), C4(H4A,H4B), C5(H5A,H5B),
 C12A(H12C,H12D), C6A(H6AA,H6AB), C5A(H5AA,H5AB), C2A(H2AA,H2AB), C3A(H3AA,
 H3AB), C4A(H4AA,H4AB), C10(H10A,H10B), C11A(H11A,H11B), C11(H11C,H11D), C9(H9A,
 H9B), C10A(H10C,H10D), C8A(H8AA,H8AB), C39(H39A,H39B), C40(H40A,H40B)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C38(H38A,H38B,
 H38C)
;
_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 0.72177(2) 0.75961(2) 0.54253(2) 0.02473(8) Uani 1 1 d . U . . .
K1 K 0.500000 0.52433(3) 0.750000 0.02747(12) Uani 1 2 d S T P . .
P2 P 0.72147(2) 0.82055(3) 0.43683(3) 0.02709(11) Uani 1 1 d . U . . .
O3 O 0.58412(5) 0.44874(8) 0.81378(8) 0.0349(3) Uani 1 1 d . U . . .
O2 O 0.48842(5) 0.45547(8) 0.60262(8) 0.0335(3) Uani 1 1 d . U . . .
O1 O 0.54111(5) 0.65526(9) 0.71999(8) 0.0395(3) Uani 1 1 d . U . . .
N1 N 0.66468(6) 0.72017(9) 0.53451(9) 0.0302(3) Uani 1 1 d . U . . .
N2 N 0.62794(6) 0.69653(11) 0.52816(10) 0.0388(4) Uani 1 1 d . U . . .
N3 N 0.58267(6) 0.52114(10) 0.66987(9) 0.0342(4) Uani 1 1 d . U . . .
O4 O 0.45012(6) 0.72401(11) 0.51623(10) 0.0554(4) Uani 1 1 d . U . . .
C31 C 0.59088(7) 0.42715(13) 0.89322(11) 0.0371(5) Uani 1 1 d . U . . .
H31A H 0.600704 0.468145 0.927355 0.045 Uiso 1 1 calc R U . . .
H31B H 0.615427 0.390506 0.905594 0.045 Uiso 1 1 calc R U . . .
C13 C 0.73613(7) 0.91855(11) 0.43550(11) 0.0308(4) Uani 1 1 d . U . . .
H13 H 0.707715 0.945580 0.439729 0.037 Uiso 1 1 calc R U . . .
C32 C 0.62692(7) 0.47473(14) 0.79731(11) 0.0379(5) Uani 1 1 d . U . . .
H32A H 0.653412 0.444358 0.822293 0.046 Uiso 1 1 calc R U . . .
H32B H 0.633226 0.523521 0.816865 0.046 Uiso 1 1 calc R U . . .
C18 C 0.74964(8) 0.94326(12) 0.36081(12) 0.0383(5) Uani 1 1 d . U . . .
H18A H 0.778176 0.918274 0.355474 0.046 Uiso 1 1 calc R U . . .
H18B H 0.724270 0.931190 0.316091 0.046 Uiso 1 1 calc R U . . .
C28 C 0.45507(8) 0.39785(12) 0.59541(12) 0.0382(5) Uani 1 1 d . U . . .
H28A H 0.466969 0.361155 0.634264 0.046 Uiso 1 1 calc R U . . .
H28B H 0.450368 0.376003 0.544212 0.046 Uiso 1 1 calc R U . . .
C14 C 0.77614(7) 0.93953(11) 0.50521(12) 0.0365(4) Uani 1 1 d . U . . .
H14A H 0.768314 0.923237 0.552976 0.044 Uiso 1 1 calc R U . . .
H14B H 0.805354 0.915908 0.500991 0.044 Uiso 1 1 calc R U . . .
C19 C 0.66732(7) 0.81921(12) 0.35391(12) 0.0351(4) Uani 1 1 d . U . . .
H19 H 0.676515 0.838511 0.307815 0.042 Uiso 1 1 calc R U . . .
C25 C 0.51137(9) 0.71695(13) 0.71584(14) 0.0483(5) Uani 1 1 d . U . . .
H25A H 0.487003 0.716072 0.667625 0.058 Uiso 1 1 calc R U . . .
H25B H 0.530080 0.760467 0.716437 0.058 Uiso 1 1 calc R U . . .
C33 C 0.62103(7) 0.47348(14) 0.71027(12) 0.0389(5) Uani 1 1 d . U . . .
H33A H 0.650605 0.488262 0.697954 0.047 Uiso 1 1 calc R U . . .
H33B H 0.614244 0.424531 0.691530 0.047 Uiso 1 1 calc R U . . .
C30 C 0.56408(7) 0.49532(14) 0.58944(11) 0.0406(5) Uani 1 1 d . U . . .
H30A H 0.590580 0.482040 0.567265 0.049 Uiso 1 1 calc R U . . .
H30B H 0.547102 0.534390 0.558337 0.049 Uiso 1 1 calc R U . . .
C29 C 0.53148(7) 0.43197(14) 0.58462(12) 0.0403(5) Uani 1 1 d . U . . .
H29A H 0.524902 0.411606 0.532546 0.048 Uiso 1 1 calc R U . . .
H29B H 0.546304 0.395039 0.621250 0.048 Uiso 1 1 calc R U . . .
C26 C 0.56296(8) 0.65184(14) 0.65531(13) 0.0446(5) Uani 1 1 d . U . . .
H26A H 0.576978 0.698177 0.648312 0.053 Uiso 1 1 calc R U . . .
H26B H 0.539213 0.640693 0.608122 0.053 Uiso 1 1 calc R U . . .
C27 C 0.60060(7) 0.59483(13) 0.66984(13) 0.0426(5) Uani 1 1 d . U . . .
H27A H 0.618710 0.598607 0.630122 0.051 Uiso 1 1 calc R U . . .
H27B H 0.622204 0.604121 0.719836 0.051 Uiso 1 1 calc R U . . .
C24 C 0.64932(7) 0.74270(12) 0.33494(12) 0.0374(5) Uani 1 1 d . U . . .
H24A H 0.639956 0.722430 0.379813 0.045 Uiso 1 1 calc R U . . .
H24B H 0.674906 0.713317 0.324560 0.045 Uiso 1 1 calc R U . . .
C15 C 0.78353(8) 1.02065(12) 0.50864(13) 0.0409(5) Uani 1 1 d . U . . .
H15A H 0.754778 1.044270 0.515137 0.049 Uiso 1 1 calc R U . . .
H15B H 0.809026 1.032767 0.553152 0.049 Uiso 1 1 calc R U . . .
C17 C 0.75828(9) 1.02444(13) 0.36269(14) 0.0456(5) Uani 1 1 d . U . . .
H17A H 0.728729 1.049309 0.362380 0.055 Uiso 1 1 calc R U . . .
H17B H 0.768473 1.038602 0.316203 0.055 Uiso 1 1 calc R U . . .
C16 C 0.79586(8) 1.04730(13) 0.43456(14) 0.0437(5) Uani 1 1 d . U . . .
H16A H 0.826495 1.027954 0.431305 0.052 Uiso 1 1 calc R U . . .
H16B H 0.798272 1.099498 0.436021 0.052 Uiso 1 1 calc R U . . .
C22 C 0.56686(8) 0.78684(16) 0.27675(16) 0.0556(6) Uani 1 1 d . U . . .
H22A H 0.553718 0.766394 0.317800 0.067 Uiso 1 1 calc R U . . .
H22B H 0.541893 0.787776 0.229291 0.067 Uiso 1 1 calc R U . . .
C23 C 0.60709(8) 0.73986(16) 0.26450(14) 0.0511(6) Uani 1 1 d . U . . .
H23A H 0.617089 0.755984 0.218487 0.061 Uiso 1 1 calc R U . . .
H23B H 0.596085 0.690454 0.255789 0.061 Uiso 1 1 calc R U . . .
C20 C 0.62644(8) 0.86536(14) 0.36824(17) 0.0524(6) Uani 1 1 d . U . . .
H20A H 0.637145 0.914827 0.377839 0.063 Uiso 1 1 calc R U . . .
H20B H 0.617077 0.847953 0.414326 0.063 Uiso 1 1 calc R U . . .
C21 C 0.58346(9) 0.86327(17) 0.2986(2) 0.0674(8) Uani 1 1 d . U . . .
H21A H 0.557594 0.890452 0.311274 0.081 Uiso 1 1 calc R U . . .
H21B H 0.591782 0.886273 0.254232 0.081 Uiso 1 1 calc R U . . .
C35 C 0.40270(11) 0.6990(2) 0.5051(2) 0.0741(8) Uani 1 1 d . U . . .
H35A H 0.392332 0.678121 0.453483 0.089 Uiso 1 1 calc R U . . .
H35B H 0.381825 0.739030 0.509154 0.089 Uiso 1 1 calc R U . . .
C34 C 0.40008(13) 0.6439(2) 0.5650(2) 0.0841(11) Uani 1 1 d . U . . .
H34A H 0.408453 0.665545 0.615819 0.126 Uiso 1 1 calc R U . . .
H34B H 0.421769 0.605329 0.562221 0.126 Uiso 1 1 calc R U . . .
H34C H 0.368306 0.625172 0.555760 0.126 Uiso 1 1 calc R U . . .
C37 C 0.50727(14) 0.80063(19) 0.4814(2) 0.0823(10) Uani 1 1 d . U . . .
H37A H 0.515089 0.821301 0.532694 0.123 Uiso 1 1 calc R U . . .
H37B H 0.511083 0.836379 0.443938 0.123 Uiso 1 1 calc R U . . .
H37C H 0.528005 0.760619 0.479247 0.123 Uiso 1 1 calc R U . . .
C36 C 0.45705(13) 0.7751(2) 0.4632(2) 0.0802(9) Uani 1 1 d . U . . .
H36A H 0.436079 0.815797 0.464133 0.096 Uiso 1 1 calc R U . . .
H36B H 0.449106 0.754625 0.411185 0.096 Uiso 1 1 calc R U . . .
C2 C 0.69009(18) 0.9819(3) 0.6625(3) 0.0472(9) Uani 0.575(2) 1 d . U P A 1
H2A H 0.723152 0.995915 0.669872 0.057 Uiso 0.575(2) 1 calc R U P A 1
H2B H 0.684616 0.969312 0.713088 0.057 Uiso 0.575(2) 1 calc R U P A 1
C1 C 0.68033(14) 0.9166(2) 0.6091(2) 0.0393(7) Uani 0.575(2) 1 d . U P A 1
H1 H 0.685173 0.933525 0.558928 0.047 Uiso 0.575(2) 1 calc R U P A 1
C8 C 0.75947(19) 0.7803(3) 0.7817(3) 0.0490(9) Uani 0.575(2) 1 d . U P A 1
H8A H 0.783650 0.817538 0.788437 0.059 Uiso 0.575(2) 1 calc R U P A 1
H8B H 0.769986 0.739909 0.755017 0.059 Uiso 0.575(2) 1 calc R U P A 1
C3 C 0.6581(2) 1.0459(3) 0.6286(3) 0.0586(10) Uani 0.575(2) 1 d . U P A 1
H3A H 0.663278 1.085195 0.665989 0.070 Uiso 0.575(2) 1 calc R U P A 1
H3B H 0.666618 1.062785 0.581630 0.070 Uiso 0.575(2) 1 calc R U P A 1
C7 C 0.71365(14) 0.8090(2) 0.7333(2) 0.0376(7) Uani 0.575(2) 1 d . U P A 1
H7 H 0.705270 0.851757 0.759970 0.045 Uiso 0.575(2) 1 calc R U P A 1
C6 C 0.62806(16) 0.8961(3) 0.5933(3) 0.0554(9) Uani 0.575(2) 1 d . U P A 1
H6A H 0.620265 0.881259 0.641536 0.066 Uiso 0.575(2) 1 calc R U P A 1
H6B H 0.622010 0.855658 0.557387 0.066 Uiso 0.575(2) 1 calc R U P A 1
C12 C 0.67344(18) 0.7550(3) 0.7268(2) 0.0501(9) Uani 0.575(2) 1 d . U P A 1
H12A H 0.679990 0.712845 0.698376 0.060 Uiso 0.575(2) 1 calc R U P A 1
H12B H 0.644027 0.776388 0.697671 0.060 Uiso 0.575(2) 1 calc R U P A 1
C9A C 0.7795(3) 0.7461(4) 0.8852(4) 0.0529(11) Uani 0.425(2) 1 d . U P A 2
H9AA H 0.804043 0.713210 0.877190 0.063 Uiso 0.425(2) 1 calc R U P A 2
H9AB H 0.792147 0.773216 0.932593 0.063 Uiso 0.425(2) 1 calc R U P A 2
C1A C 0.68438(19) 0.8829(3) 0.6681(3) 0.0419(8) Uani 0.425(2) 1 d . U P A 2
H1A H 0.687277 0.886488 0.724461 0.050 Uiso 0.425(2) 1 calc R U P A 2
C4 C 0.6070(2) 1.0253(3) 0.6100(4) 0.0697(11) Uani 0.575(2) 1 d . U P A 1
H4A H 0.588254 1.065559 0.584373 0.084 Uiso 0.575(2) 1 calc R U P A 1
H4B H 0.597444 1.015784 0.658204 0.084 Uiso 0.575(2) 1 calc R U P A 1
C5 C 0.59656(19) 0.9599(3) 0.5583(4) 0.0712(11) Uani 0.575(2) 1 d . U P A 1
H5A H 0.601943 0.971285 0.507380 0.085 Uiso 0.575(2) 1 calc R U P A 1
H5B H 0.563407 0.946622 0.551568 0.085 Uiso 0.575(2) 1 calc R U P A 1
C7A C 0.7427(2) 0.7587(3) 0.7423(3) 0.0426(9) Uani 0.425(2) 1 d . U P A 2
H7A H 0.765505 0.722138 0.733884 0.051 Uiso 0.425(2) 1 calc R U P A 2
C12A C 0.6998(2) 0.7186(4) 0.7510(3) 0.0494(10) Uani 0.425(2) 1 d . U P A 2
H12C H 0.686269 0.692606 0.703321 0.059 Uiso 0.425(2) 1 calc R U P A 2
H12D H 0.676183 0.752279 0.760690 0.059 Uiso 0.425(2) 1 calc R U P A 2
P1A P 0.72951(10) 0.81719(14) 0.65136(15) 0.0322(5) Uani 0.425(2) 1 d . U P A 2
P1 P 0.72152(7) 0.83886(9) 0.63580(11) 0.0296(3) Uani 0.575(2) 1 d . U P A 1
C6A C 0.6332(2) 0.8595(4) 0.6300(4) 0.0503(11) Uani 0.425(2) 1 d . U P A 2
H6AA H 0.630213 0.852871 0.574513 0.060 Uiso 0.425(2) 1 calc R U P A 2
H6AB H 0.626863 0.813431 0.651683 0.060 Uiso 0.425(2) 1 calc R U P A 2
C5A C 0.5966(2) 0.9138(4) 0.6422(5) 0.0659(12) Uani 0.425(2) 1 d . U P A 2
H5AA H 0.565237 0.897515 0.614896 0.079 Uiso 0.425(2) 1 calc R U P A 2
H5AB H 0.597048 0.916231 0.697320 0.079 Uiso 0.425(2) 1 calc R U P A 2
C2A C 0.6931(3) 0.9571(4) 0.6383(5) 0.0515(11) Uani 0.425(2) 1 d . U P A 2
H2AA H 0.692037 0.954162 0.582990 0.062 Uiso 0.425(2) 1 calc R U P A 2
H2AB H 0.724628 0.973360 0.664753 0.062 Uiso 0.425(2) 1 calc R U P A 2
C3A C 0.6565(3) 1.0114(4) 0.6515(5) 0.0651(12) Uani 0.425(2) 1 d . U P A 2
H3AA H 0.662094 1.057295 0.628822 0.078 Uiso 0.425(2) 1 calc R U P A 2
H3AB H 0.660136 1.018469 0.707049 0.078 Uiso 0.425(2) 1 calc R U P A 2
C4A C 0.6048(3) 0.9859(5) 0.6146(6) 0.0693(12) Uani 0.425(2) 1 d . U P A 2
H4AA H 0.582399 1.019490 0.628355 0.083 Uiso 0.425(2) 1 calc R U P A 2
H4AB H 0.599686 0.985336 0.558299 0.083 Uiso 0.425(2) 1 calc R U P A 2
C10 C 0.7123(2) 0.7012(3) 0.8531(3) 0.0646(10) Uani 0.575(2) 1 d . U P A 1
H10A H 0.720127 0.658177 0.827443 0.077 Uiso 0.575(2) 1 calc R U P A 1
H10B H 0.707993 0.687330 0.904084 0.077 Uiso 0.575(2) 1 calc R U P A 1
C11A C 0.7137(3) 0.6643(4) 0.8206(4) 0.0593(12) Uani 0.425(2) 1 d . U P A 2
H11A H 0.685507 0.639388 0.827544 0.071 Uiso 0.425(2) 1 calc R U P A 2
H11B H 0.735643 0.628617 0.809135 0.071 Uiso 0.425(2) 1 calc R U P A 2
C11 C 0.6676(2) 0.7321(3) 0.8069(3) 0.0620(10) Uani 0.575(2) 1 d . U P A 1
H11C H 0.658748 0.773595 0.833881 0.074 Uiso 0.575(2) 1 calc R U P A 1
H11D H 0.642412 0.696618 0.801100 0.074 Uiso 0.575(2) 1 calc R U P A 1
C9 C 0.7532(2) 0.7554(3) 0.8628(3) 0.0617(10) Uani 0.575(2) 1 d . U P A 1
H9A H 0.782370 0.733147 0.891725 0.074 Uiso 0.575(2) 1 calc R U P A 1
H9B H 0.746591 0.796809 0.892203 0.074 Uiso 0.575(2) 1 calc R U P A 1
C10A C 0.7364(3) 0.7036(4) 0.8940(4) 0.0580(12) Uani 0.425(2) 1 d . U P A 2
H10C H 0.745877 0.669124 0.936112 0.070 Uiso 0.425(2) 1 calc R U P A 2
H10D H 0.713450 0.736258 0.907645 0.070 Uiso 0.425(2) 1 calc R U P A 2
C8A C 0.7663(2) 0.7977(4) 0.8165(4) 0.0476(10) Uani 0.425(2) 1 d . U P A 2
H8AA H 0.744805 0.834210 0.827706 0.057 Uiso 0.425(2) 1 calc R U P A 2
H8AB H 0.794687 0.821750 0.809174 0.057 Uiso 0.425(2) 1 calc R U P A 2
C39 C 0.4863(4) 0.9503(5) 0.7401(11) 0.149(3) Uani 0.5 1 d D U P B -1
H39A H 0.501483 0.981913 0.709344 0.179 Uiso 0.5 1 calc R U P B -1
H39B H 0.474934 0.980124 0.777195 0.179 Uiso 0.5 1 calc R U P B -1
C41 C 0.5969(4) 0.8740(6) 0.8755(7) 0.146(3) Uani 0.5 1 d D U P B -1
H41A H 0.608142 0.857864 0.831304 0.219 Uiso 0.5 1 calc R U P B -1
H41B H 0.584114 0.833773 0.898220 0.219 Uiso 0.5 1 calc R U P B -1
H41C H 0.622775 0.894685 0.913432 0.219 Uiso 0.5 1 calc R U P B -1
C40 C 0.5582(5) 0.9307(6) 0.8494(8) 0.136(3) Uani 0.5 1 d D U P B -1
H40A H 0.543626 0.942835 0.892089 0.164 Uiso 0.5 1 calc R U P B -1
H40B H 0.571572 0.974190 0.832767 0.164 Uiso 0.5 1 calc R U P B -1
C38 C 0.4437(5) 0.9144(7) 0.6861(9) 0.166(5) Uani 0.5 1 d D U P B -1
H38A H 0.452476 0.898627 0.639496 0.249 Uiso 0.5 1 calc R U P B -1
H38B H 0.418037 0.948307 0.672786 0.249 Uiso 0.5 1 calc R U P B -1
H38C H 0.433902 0.873612 0.711971 0.249 Uiso 0.5 1 calc R U P B -1
O5 O 0.5222(3) 0.8992(3) 0.7837(5) 0.129(2) Uani 0.5 1 d D U P B -1
H1AA H 0.7618(8) 0.8720(13) 0.6692(14) 0.044(6) 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 Co1 2.4871(5) 7_666 ?
Co1 P2 2.1811(6) 7_666 ?
Co1 P2 2.1781(5) . ?
Co1 N1 1.7813(16) . ?
Co1 P1A 2.162(3) . ?
Co1 P1 2.2066(19) . ?
K1 O3 2.8060(14) . ?
K1 O3 2.8061(14) 2_656 ?
K1 O2 2.8448(13) . ?
K1 O2 2.8448(13) 2_656 ?
K1 O1 2.8068(16) 2_656 ?
K1 O1 2.8068(16) . ?
K1 N3 3.0485(16) . ?
K1 N3 3.0486(16) 2_656 ?
P2 C13 1.867(2) . ?
P2 C19 1.8777(19) . ?
O3 C31 1.426(2) . ?
O3 C32 1.420(2) . ?
O2 C28 1.425(2) . ?
O2 C29 1.423(2) . ?
O1 C25 1.423(3) . ?
O1 C26 1.428(3) . ?
N1 N2 1.131(2) . ?
N3 C33 1.467(3) . ?
N3 C30 1.475(3) . ?
N3 C27 1.461(3) . ?
O4 C35 1.418(3) . ?
O4 C36 1.379(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C28 1.492(3) 2_656 ?
C13 H13 0.9800 . ?
C13 C18 1.529(3) . ?
C13 C14 1.530(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.505(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.525(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.518(3) . ?
C19 H19 0.9800 . ?
C19 C24 1.521(3) . ?
C19 C20 1.527(3) . ?
C25 C25 1.501(5) 2_656 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.496(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.496(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.527(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.515(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.525(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.509(4) . ?
C22 C21 1.517(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.531(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.484(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C36 1.490(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.520(6) . ?
C2 C3 1.537(7) . ?
C1 H1 0.9800 . ?
C1 C6 1.520(6) . ?
C1 P1 1.859(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.497(6) . ?
C8 C9 1.555(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.486(8) . ?
C7 H7 0.9800 . ?
C7 C12 1.519(5) . ?
C7 P1 1.870(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.532(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.522(6) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.513(9) . ?
C9A C8A 1.522(9) . ?
C1A H1A 0.9800 . ?
C1A P1A 1.859(6) . ?
C1A C6A 1.539(8) . ?
C1A C2A 1.514(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.506(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7A H7A 0.9800 . ?
C7A C12A 1.484(8) . ?
C7A P1A 1.899(6) . ?
C7A C8A 1.511(8) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C11A 1.566(9) . ?
P1A H1AA 1.37(2) . ?
P1 H1AA 1.33(2) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C5A 1.513(9) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C4A 1.460(11) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.518(10) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.558(11) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.473(8) . ?
C10 C9 1.531(8) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C10A 1.497(9) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.522(9) . ?
C39 O5 1.483(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C40 1.527(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 O5 1.485(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
P2 Co1 Co1 55.265(16) . 7_666 ?
P2 Co1 Co1 55.154(16) 7_666 7_666 ?
P2 Co1 P2 110.419(18) . 7_666 ?
P2 Co1 P1 107.02(5) . . ?
P2 Co1 P1 117.53(5) 7_666 . ?
N1 Co1 Co1 128.32(5) . 7_666 ?
N1 Co1 P2 109.03(5) . . ?
N1 Co1 P2 112.42(6) . 7_666 ?
N1 Co1 P1A 100.11(9) . . ?
N1 Co1 P1 99.70(7) . . ?
P1A Co1 P2 118.87(7) . . ?
P1 Co1 Co1 131.43(6) . 7_666 ?
O3 K1 O3 120.09(7) . 2_656 ?
O3 K1 O2 92.79(4) 2_656 2_656 ?
O3 K1 O2 92.79(4) . . ?
O3 K1 O2 60.20(4) . 2_656 ?
O3 K1 O2 60.21(4) 2_656 . ?
O3 K1 O1 136.22(4) . 2_656 ?
O3 K1 O1 136.23(4) 2_656 . ?
O3 K1 O1 98.14(4) 2_656 2_656 ?
O3 K1 O1 98.13(4) . . ?
O3 K1 N3 120.33(4) . 2_656 ?
O3 K1 N3 58.37(4) 2_656 2_656 ?
O3 K1 N3 58.37(4) . . ?
O3 K1 N3 120.33(4) 2_656 . ?
O2 K1 O2 126.68(6) 2_656 . ?
O2 K1 N3 60.38(4) 2_656 2_656 ?
O2 K1 N3 118.48(4) . 2_656 ?
O2 K1 N3 118.48(4) 2_656 . ?
O2 K1 N3 60.38(4) . . ?
O1 K1 O2 126.55(4) 2_656 . ?
O1 K1 O2 100.40(4) 2_656 2_656 ?
O1 K1 O2 126.55(4) . 2_656 ?
O1 K1 O2 100.40(4) . . ?
O1 K1 O1 60.30(7) 2_656 . ?
O1 K1 N3 61.10(5) 2_656 2_656 ?
O1 K1 N3 121.11(5) 2_656 . ?
O1 K1 N3 61.10(5) . . ?
O1 K1 N3 121.11(5) . 2_656 ?
N3 K1 N3 177.78(8) . 2_656 ?
Co1 P2 Co1 69.577(18) . 7_666 ?
C13 P2 Co1 120.06(6) . 7_666 ?
C13 P2 Co1 124.04(7) . . ?
C13 P2 C19 98.84(9) . . ?
C19 P2 Co1 119.74(6) . . ?
C19 P2 Co1 125.44(8) . 7_666 ?
C31 O3 K1 116.21(10) . . ?
C32 O3 K1 117.68(12) . . ?
C32 O3 C31 111.69(15) . . ?
C28 O2 K1 110.55(10) . . ?
C29 O2 K1 114.72(11) . . ?
C29 O2 C28 111.12(16) . . ?
C25 O1 K1 115.29(13) . . ?
C25 O1 C26 111.68(17) . . ?
C26 O1 K1 113.45(13) . . ?
N2 N1 Co1 178.22(18) . . ?
C33 N3 K1 111.88(11) . . ?
C33 N3 C30 109.69(18) . . ?
C30 N3 K1 107.61(11) . . ?
C27 N3 K1 107.39(12) . . ?
C27 N3 C33 109.57(17) . . ?
C27 N3 C30 110.67(17) . . ?
C36 O4 C35 114.8(3) . . ?
O3 C31 H31A 110.1 . . ?
O3 C31 H31B 110.1 . . ?
O3 C31 C28 108.15(17) . 2_656 ?
H31A C31 H31B 108.4 . . ?
C28 C31 H31A 110.1 2_656 . ?
C28 C31 H31B 110.1 2_656 . ?
P2 C13 H13 107.4 . . ?
C18 C13 P2 114.00(15) . . ?
C18 C13 H13 107.4 . . ?
C18 C13 C14 108.61(16) . . ?
C14 C13 P2 111.64(13) . . ?
C14 C13 H13 107.4 . . ?
O3 C32 H32A 110.1 . . ?
O3 C32 H32B 110.1 . . ?
O3 C32 C33 107.84(16) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 C13 110.51(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
O2 C28 C31 108.73(17) . 2_656 ?
O2 C28 H28A 109.9 . . ?
O2 C28 H28B 109.9 . . ?
C31 C28 H28A 109.9 2_656 . ?
C31 C28 H28B 109.9 2_656 . ?
H28A C28 H28B 108.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 110.92(17) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
P2 C19 H19 107.6 . . ?
C24 C19 P2 111.36(14) . . ?
C24 C19 H19 107.6 . . ?
C24 C19 C20 108.67(17) . . ?
C20 C19 P2 113.66(16) . . ?
C20 C19 H19 107.6 . . ?
O1 C25 C25 109.36(16) . 2_656 ?
O1 C25 H25A 109.8 . . ?
O1 C25 H25B 109.8 . . ?
C25 C25 H25A 109.8 2_656 . ?
C25 C25 H25B 109.8 2_656 . ?
H25A C25 H25B 108.3 . . ?
N3 C33 C32 112.31(17) . . ?
N3 C33 H33A 109.1 . . ?
N3 C33 H33B 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
N3 C30 H30A 108.9 . . ?
N3 C30 H30B 108.9 . . ?
N3 C30 C29 113.15(17) . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
O2 C29 C30 108.65(19) . . ?
O2 C29 H29A 110.0 . . ?
O2 C29 H29B 110.0 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.3 . . ?
O1 C26 H26A 109.8 . . ?
O1 C26 H26B 109.8 . . ?
O1 C26 C27 109.54(18) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
N3 C27 C26 114.59(17) . . ?
N3 C27 H27A 108.6 . . ?
N3 C27 H27B 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C19 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C19 C24 C23 112.28(19) . . ?
H24A C24 H24B 107.9 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.36(19) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C18 C17 C16 111.96(19) . . ?
H17A C17 H17B 107.9 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C15 C16 C17 111.15(18) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C23 C22 C21 111.5(2) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 C24 111.2(2) . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.6(2) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C22 C21 C20 112.2(2) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O4 C35 H35A 109.8 . . ?
O4 C35 H35B 109.8 . . ?
O4 C35 C34 109.6(3) . . ?
H35A C35 H35B 108.2 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
O4 C36 C37 111.1(3) . . ?
O4 C36 H36A 109.4 . . ?
O4 C36 H36B 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.5(4) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C1 H1 105.0 . . ?
C2 C1 C6 110.3(4) . . ?
C2 C1 P1 116.4(3) . . ?
C6 C1 H1 105.0 . . ?
C6 C1 P1 113.9(3) . . ?
P1 C1 H1 105.0 . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.7(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.4(5) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C8 C7 H7 107.4 . . ?
C8 C7 C12 111.7(4) . . ?
C8 C7 P1 110.4(3) . . ?
C12 C7 H7 107.4 . . ?
C12 C7 P1 112.3(3) . . ?
P1 C7 H7 107.4 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 C5 110.7(4) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C7 C12 C11 111.2(4) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H9AA C9A H9AB 108.1 . . ?
C10A C9A H9AA 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
C10A C9A C8A 110.3(6) . . ?
C8A C9A H9AA 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
P1A C1A H1A 108.0 . . ?
C6A C1A H1A 108.0 . . ?
C6A C1A P1A 112.7(4) . . ?
C2A C1A H1A 108.0 . . ?
C2A C1A P1A 111.0(4) . . ?
C2A C1A C6A 109.0(5) . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.0(5) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 C6 111.2(5) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C12A C7A H7A 106.1 . . ?
C12A C7A P1A 111.4(4) . . ?
C12A C7A C8A 111.6(5) . . ?
P1A C7A H7A 106.1 . . ?
C8A C7A H7A 106.1 . . ?
C8A C7A P1A 114.8(4) . . ?
C7A C12A H12C 109.7 . . ?
C7A C12A H12D 109.7 . . ?
C7A C12A C11A 109.6(5) . . ?
H12C C12A H12D 108.2 . . ?
C11A C12A H12C 109.7 . . ?
C11A C12A H12D 109.7 . . ?
Co1 P1A H1AA 119.7(10) . . ?
C1A P1A Co1 122.2(2) . . ?
C1A P1A C7A 104.5(3) . . ?
C1A P1A H1AA 86.8(10) . . ?
C7A P1A Co1 115.2(2) . . ?
C7A P1A H1AA 103.8(10) . . ?
Co1 P1 H1AA 118.9(10) . . ?
C1 P1 Co1 116.14(15) . . ?
C1 P1 C7 104.7(2) . . ?
C1 P1 H1AA 101.5(10) . . ?
C7 P1 Co1 120.72(15) . . ?
C7 P1 H1AA 90.7(10) . . ?
C1A C6A H6AA 109.1 . . ?
C1A C6A H6AB 109.1 . . ?
H6AA C6A H6AB 107.8 . . ?
C5A C6A C1A 112.6(5) . . ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C6A C5A H5AA 109.0 . . ?
C6A C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C4A C5A C6A 112.8(7) . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
C1A C2A C3A 111.7(6) . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C2A C3A H3AA 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
C2A C3A C4A 111.8(6) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
C5A C4A C3A 110.7(7) . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 C9 111.2(5) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C12A C11A H11A 109.6 . . ?
C12A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
C10A C11A C12A 110.2(6) . . ?
C10A C11A H11A 109.6 . . ?
C10A C11A H11B 109.6 . . ?
C12 C11 H11C 109.5 . . ?
C12 C11 H11D 109.5 . . ?
C10 C11 C12 110.5(5) . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11D 109.5 . . ?
H11C C11 H11D 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 C8 110.2(4) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9A C10A H10C 109.3 . . ?
C9A C10A H10D 109.3 . . ?
C11A C10A C9A 111.8(6) . . ?
C11A C10A H10C 109.3 . . ?
C11A C10A H10D 109.3 . . ?
H10C C10A H10D 107.9 . . ?
C9A C8A H8AA 109.3 . . ?
C9A C8A H8AB 109.3 . . ?
C7A C8A C9A 111.7(5) . . ?
C7A C8A H8AA 109.3 . . ?
C7A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 107.9 . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
O5 C39 H39A 108.7 . . ?
O5 C39 H39B 108.7 . . ?
O5 C39 C38 114.3(9) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.5 . . ?
O5 C40 C41 107.2(9) . . ?
O5 C40 H40A 110.3 . . ?
O5 C40 H40B 110.3 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O5 C40 115.6(7) . . ?

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 P2 C13 C18 160.66(11) . . . . ?
Co1 P2 C13 C18 76.15(15) 7_666 . . . ?
Co1 P2 C13 C14 -47.38(16) 7_666 . . . ?
Co1 P2 C13 C14 37.13(17) . . . . ?
Co1 P2 C19 C24 -47.81(17) . . . . ?
Co1 P2 C19 C24 37.23(18) 7_666 . . . ?
Co1 P2 C19 C20 75.33(17) . . . . ?
Co1 P2 C19 C20 160.37(14) 7_666 . . . ?
K1 O3 C31 C28 43.5(2) . . . 2_656 ?
K1 O3 C32 C33 -59.7(2) . . . . ?
K1 O2 C28 C31 57.24(18) . . . 2_656 ?
K1 O2 C29 C30 -56.39(19) . . . . ?
K1 O1 C25 C25 47.4(3) . . . 2_656 ?
K1 O1 C26 C27 -58.4(2) . . . . ?
K1 N3 C33 C32 -35.4(2) . . . . ?
K1 N3 C30 C29 -44.1(2) . . . . ?
K1 N3 C27 C26 -38.7(2) . . . . ?
P2 C13 C18 C17 176.80(14) . . . . ?
P2 C13 C14 C15 -173.15(15) . . . . ?
P2 C19 C24 C23 -176.55(16) . . . . ?
P2 C19 C20 C21 179.24(18) . . . . ?
O3 C32 C33 N3 62.3(2) . . . . ?
O1 C26 C27 N3 68.0(2) . . . . ?
N3 C30 C29 O2 70.0(2) . . . . ?
C31 O3 C32 C33 162.11(18) . . . . ?
C13 P2 C19 C24 174.35(15) . . . . ?
C13 P2 C19 C20 -62.51(17) . . . . ?
C13 C18 C17 C16 55.8(3) . . . . ?
C13 C14 C15 C16 -59.2(2) . . . . ?
C32 O3 C31 C28 -177.66(18) . . . 2_656 ?
C18 C13 C14 C15 60.3(2) . . . . ?
C18 C17 C16 C15 -54.0(3) . . . . ?
C28 O2 C29 C30 177.31(16) . . . . ?
C14 C13 C18 C17 -58.0(2) . . . . ?
C14 C15 C16 C17 55.1(3) . . . . ?
C19 P2 C13 C18 -64.03(16) . . . . ?
C19 P2 C13 C14 172.44(15) . . . . ?
C19 C24 C23 C22 -56.9(3) . . . . ?
C19 C20 C21 C22 55.0(3) . . . . ?
C25 O1 C26 C27 169.25(19) . . . . ?
C33 N3 C30 C29 77.8(2) . . . . ?
C33 N3 C27 C26 -160.45(18) . . . . ?
C30 N3 C33 C32 -154.72(19) . . . . ?
C30 N3 C27 C26 78.5(2) . . . . ?
C29 O2 C28 C31 -174.18(16) . . . 2_656 ?
C26 O1 C25 C25 178.8(2) . . . 2_656 ?
C27 N3 C33 C32 83.6(2) . . . . ?
C27 N3 C30 C29 -161.15(18) . . . . ?
C24 C19 C20 C21 -56.2(3) . . . . ?
C23 C22 C21 C20 -53.0(3) . . . . ?
C20 C19 C24 C23 57.5(2) . . . . ?
C21 C22 C23 C24 53.4(3) . . . . ?
C35 O4 C36 C37 177.5(3) . . . . ?
C36 O4 C35 C34 179.4(3) . . . . ?
C2 C1 C6 C5 56.7(5) . . . . ?
C2 C1 P1 Co1 -161.9(3) . . . . ?
C2 C1 P1 C7 62.3(4) . . . . ?
C2 C3 C4 C5 -53.4(7) . . . . ?
C1 C2 C3 C4 54.2(6) . . . . ?
C1 C6 C5 C4 -55.7(7) . . . . ?
C8 C7 C12 C11 55.8(5) . . . . ?
C8 C7 P1 Co1 79.6(3) . . . . ?
C8 C7 P1 C1 -147.1(3) . . . . ?
C3 C2 C1 C6 -56.0(6) . . . . ?
C3 C2 C1 P1 172.3(4) . . . . ?
C3 C4 C5 C6 54.4(8) . . . . ?
C7 C8 C9 C10 54.4(6) . . . . ?
C7 C12 C11 C10 -57.5(6) . . . . ?
C6 C1 P1 Co1 68.1(4) . . . . ?
C6 C1 P1 C7 -67.7(4) . . . . ?
C12 C7 P1 Co1 -45.8(4) . . . . ?
C12 C7 P1 C1 87.5(4) . . . . ?
C1A C6A C5A C4A 55.9(8) . . . . ?
C1A C2A C3A C4A -55.4(9) . . . . ?
C7A C12A C11A C10A 57.2(8) . . . . ?
C12A C7A P1A Co1 -74.4(5) . . . . ?
C12A C7A P1A C1A 62.6(5) . . . . ?
C12A C7A C8A C9A 57.0(8) . . . . ?
C12A C11A C10A C9A -56.9(9) . . . . ?
P1A C1A C6A C5A -178.7(5) . . . . ?
P1A C1A C2A C3A 179.9(5) . . . . ?
P1A C7A C12A C11A 173.2(5) . . . . ?
P1A C7A C8A C9A -175.1(5) . . . . ?
P1 C1 C6 C5 -170.2(4) . . . . ?
P1 C7 C12 C11 -179.6(4) . . . . ?
C6A C1A P1A Co1 37.0(5) . . . . ?
C6A C1A P1A C7A -96.1(5) . . . . ?
C6A C1A C2A C3A 55.2(7) . . . . ?
C6A C5A C4A C3A -53.6(9) . . . . ?
C2A C1A P1A Co1 -85.6(5) . . . . ?
C2A C1A P1A C7A 141.3(5) . . . . ?
C2A C1A C6A C5A -55.0(7) . . . . ?
C2A C3A C4A C5A 53.8(10) . . . . ?
C11 C10 C9 C8 -57.1(7) . . . . ?
C9 C8 C7 C12 -54.3(5) . . . . ?
C9 C8 C7 P1 -180.0(4) . . . . ?
C9 C10 C11 C12 58.6(6) . . . . ?
C10A C9A C8A C7A -54.6(8) . . . . ?
C8A C9A C10A C11A 55.7(8) . . . . ?
C8A C7A C12A C11A -57.1(7) . . . . ?
C8A C7A P1A Co1 157.5(4) . . . . ?
C8A C7A P1A C1A -65.5(5) . . . . ?
C41 C40 O5 C39 -168.9(12) . . . . ?
C38 C39 O5 C40 -166.5(17) . . . . ?

_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 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.730
