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

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

data_exp_82
_database_code_depnum_ccdc_archive 'CCDC 1848497'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-05-27
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H104 Cr K2 N8 O4 P4, 0.5(C14 H16)'
_chemical_formula_sum            'C63 H112 Cr K2 N8 O4 P4'
_chemical_formula_weight         1299.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.4723(9)
_cell_length_b                   24.2440(9)
_cell_length_c                   19.1309(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.463(4)
_cell_angle_gamma                90.00
_cell_volume                     7626.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2280
_cell_measurement_theta_min      3.5660
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19185
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0251
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.8414
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00    0.00   1.0000    9.5750
omega____ theta____ kappa____ phi______ frames
    -      -17.1671   57.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   44.00   1.0000    9.5750
omega____ theta____ kappa____ phi______ frames
    -      -17.1671   37.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   22.00   1.0000    9.5750
omega____ theta____ kappa____ phi______ frames
    -       15.6827  -57.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   18.00   1.0000    9.5750
omega____ theta____ kappa____ phi______ frames
    -      -17.1671  -99.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00   17.00   1.0000    9.5750
omega____ theta____ kappa____ phi______ frames
    -      -17.1671  -99.0000   30.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0067009000
_diffrn_orient_matrix_UB_12      -0.0258548000
_diffrn_orient_matrix_UB_13      -0.0160266000
_diffrn_orient_matrix_UB_21      0.0298376000
_diffrn_orient_matrix_UB_22      0.0121948000
_diffrn_orient_matrix_UB_23      -0.0203109000
_diffrn_orient_matrix_UB_31      0.0304236000
_diffrn_orient_matrix_UB_32      -0.0062641000
_diffrn_orient_matrix_UB_33      0.0266413000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  9.5750
_diffrn_standards_number         20744
_reflns_number_gt                5104
_reflns_number_total             7808
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7808
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0826P)²+3.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Shared sites
{O1, O1'}
3. Restrained distances
 C25'-O1' \\sim C28'-O1'
 with sigma of 0.01
 C25-O1 \\sim C28-O1
 with sigma of 0.01
 C25-C26 \\sim C26-C27 \\sim C27-C28
 with sigma of 0.01
 C25'-C26' \\sim C26'-C27' \\sim C27'-C28'
 with sigma of 0.01
 C26'-O1' \\sim C27'-O1'
 with sigma of 0.01
 C26-O1 \\sim C27-O1
 with sigma of 0.01
4. Rigid bond restraints
 O2, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C25' \\sim C26' \\sim C27' \\sim C28': within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O1) = Uanis(O1')
6. Others
 Sof(C25')=Sof(H25C)=Sof(H25D)=Sof(C26')=Sof(H26C)=Sof(H26D)=Sof(C27')=
 Sof(H27C)=Sof(H27D)=Sof(C28')=Sof(H28C)=Sof(H28D)=Sof(O1')=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(O1)=FVAR(1)
 Uiso(C29)=Uiso(C30)=Uiso(C31)=Uiso(C32)=Uiso(C33)=Uiso(C34)=Uiso(C35)=FVAR(2)
 Fixed Sof: C29(0.5) H29A(0.5) C30(0.5) H30A(0.5) C31(0.5) H31A(0.5) C32(0.5)
 H32A(0.5) C33(0.5) H33A(0.5) C34(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
7.a Riding coordinates:
 C29(H29A,C30), C29(H30A,C31), C29(H31A,C32), C29(H32A,C33), C29(H33A,C34,C35),
  C29(H35A,H35B,H35C)
7.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C25'(H25C,H25D),
 C26'(H26C,H26D), C27'(H27C,H27D), C28'(H28C,H28D)
7.c Fitted hexagon refined as free rotating group:
 C29(C25',C26',C27',C28',Cr1)
7.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.53208(19) 0.20338(11) 0.38319(13) 0.0446(7) Uani 1 1 d . A .
C2 C 0.3941(2) 0.17263(12) 0.36495(15) 0.0513(7) Uani 1 1 d . A .
C3 C 0.3079(2) 0.14914(15) 0.36019(19) 0.0723(10) Uani 1 1 d . . .
C4 C 0.2932(3) 0.1140(2) 0.4235(2) 0.129(2) Uani 1 1 d . . .
H4A H 0.3336 0.0854 0.4279 0.193 Uiso 1 1 calc R . .
H4B H 0.2401 0.0977 0.4180 0.193 Uiso 1 1 calc R . .
H4C H 0.2967 0.1366 0.4648 0.193 Uiso 1 1 calc R . .
C5 C 0.2963(3) 0.11187(19) 0.2953(2) 0.1031(15) Uani 1 1 d . . .
H5A H 0.3056 0.1329 0.2540 0.155 Uiso 1 1 calc R . .
H5B H 0.2418 0.0976 0.2921 0.155 Uiso 1 1 calc R . .
H5C H 0.3342 0.0818 0.2993 0.155 Uiso 1 1 calc R . .
C6 C 0.2462(3) 0.1953(2) 0.3531(4) 0.143(2) Uani 1 1 d . . .
H6A H 0.2468 0.2158 0.3961 0.215 Uiso 1 1 calc R . .
H6B H 0.1930 0.1801 0.3430 0.215 Uiso 1 1 calc R . .
H6C H 0.2597 0.2194 0.3157 0.215 Uiso 1 1 calc R . .
C7 C 0.6186(2) 0.21882(13) 0.40764(15) 0.0554(8) Uani 1 1 d . . .
C8 C 0.6607(3) 0.16733(17) 0.4398(2) 0.0983(15) Uani 1 1 d . . .
H8A H 0.6332 0.1558 0.4801 0.147 Uiso 1 1 calc R . .
H8B H 0.7163 0.1759 0.4535 0.147 Uiso 1 1 calc R . .
H8C H 0.6590 0.1381 0.4058 0.147 Uiso 1 1 calc R . .
C9 C 0.6682(2) 0.24012(15) 0.34879(17) 0.0645(9) Uani 1 1 d . . .
H9A H 0.6655 0.2141 0.3109 0.097 Uiso 1 1 calc R . .
H9B H 0.7238 0.2448 0.3658 0.097 Uiso 1 1 calc R . .
H9C H 0.6466 0.2749 0.3325 0.097 Uiso 1 1 calc R . .
C10 C 0.6151(2) 0.26386(17) 0.46386(17) 0.0797(11) Uani 1 1 d . . .
H10A H 0.5898 0.2963 0.4436 0.119 Uiso 1 1 calc R . .
H10B H 0.6692 0.2726 0.4817 0.119 Uiso 1 1 calc R . .
H10C H 0.5840 0.2508 0.5014 0.119 Uiso 1 1 calc R . .
C11 C 0.47147(19) 0.37588(11) 0.37960(13) 0.0453(7) Uani 1 1 d . . .
C12 C 0.6096(2) 0.40625(12) 0.37403(14) 0.0515(8) Uani 1 1 d . . .
C13 C 0.6959(2) 0.42960(14) 0.37634(17) 0.0649(9) Uani 1 1 d . . .
C14 C 0.7573(3) 0.38383(17) 0.3673(3) 0.0951(14) Uani 1 1 d . . .
H14A H 0.7529 0.3569 0.4036 0.143 Uiso 1 1 calc R . .
H14B H 0.8112 0.3991 0.3700 0.143 Uiso 1 1 calc R . .
H14C H 0.7468 0.3666 0.3224 0.143 Uiso 1 1 calc R . .
C15 C 0.7163(3) 0.4590(2) 0.4460(2) 0.1195(19) Uani 1 1 d . . .
H15A H 0.6793 0.4892 0.4509 0.179 Uiso 1 1 calc R . .
H15B H 0.7710 0.4727 0.4469 0.179 Uiso 1 1 calc R . .
H15C H 0.7112 0.4335 0.4839 0.179 Uiso 1 1 calc R . .
C16 C 0.7031(3) 0.47092(17) 0.3167(2) 0.0923(13) Uani 1 1 d . . .
H16A H 0.6901 0.4529 0.2727 0.138 Uiso 1 1 calc R . .
H16B H 0.7577 0.4849 0.3175 0.138 Uiso 1 1 calc R . .
H16C H 0.6660 0.5009 0.3224 0.138 Uiso 1 1 calc R . .
C17 C 0.3845(2) 0.36107(13) 0.39594(15) 0.0571(8) Uani 1 1 d . . .
C18 C 0.3878(2) 0.31574(16) 0.45204(17) 0.0768(11) Uani 1 1 d . . .
H18A H 0.4163 0.3292 0.4938 0.115 Uiso 1 1 calc R . .
H18B H 0.4157 0.2841 0.4351 0.115 Uiso 1 1 calc R . .
H18C H 0.3335 0.3055 0.4623 0.115 Uiso 1 1 calc R . .
C19 C 0.3346(2) 0.33990(16) 0.33181(17) 0.0684(9) Uani 1 1 d . . .
H19A H 0.2795 0.3341 0.3435 0.103 Uiso 1 1 calc R . .
H19B H 0.3573 0.3057 0.3167 0.103 Uiso 1 1 calc R . .
H19C H 0.3358 0.3666 0.2948 0.103 Uiso 1 1 calc R . .
C20 C 0.3431(3) 0.41228(17) 0.4246(2) 0.0956(14) Uani 1 1 d . . .
H20A H 0.3715 0.4237 0.4674 0.143 Uiso 1 1 calc R . .
H20B H 0.2877 0.4036 0.4333 0.143 Uiso 1 1 calc R . .
H20C H 0.3441 0.4416 0.3909 0.143 Uiso 1 1 calc R . .
C21 C 0.5100(3) 0.5858(2) 0.3508(3) 0.1245(18) Uani 1 1 d U . .
H21A H 0.5532 0.5901 0.3189 0.149 Uiso 1 1 calc R . .
H21B H 0.5328 0.5705 0.3945 0.149 Uiso 1 1 calc R . .
C22 C 0.4700(5) 0.6399(2) 0.3631(3) 0.142(2) Uani 1 1 d . . .
H22A H 0.4915 0.6564 0.4065 0.171 Uiso 1 1 calc R . .
H22B H 0.4781 0.6652 0.3249 0.171 Uiso 1 1 calc R . .
C23 C 0.3838(4) 0.6266(2) 0.3668(4) 0.141(2) Uani 1 1 d . . .
H23A H 0.3512 0.6473 0.3320 0.169 Uiso 1 1 calc R . .
H23B H 0.3655 0.6353 0.4128 0.169 Uiso 1 1 calc R . .
C24 C 0.3768(4) 0.5667(2) 0.3529(3) 0.1202(17) Uani 1 1 d . . .
H24A H 0.3721 0.5466 0.3962 0.144 Uiso 1 1 calc R . .
H24B H 0.3291 0.5590 0.3221 0.144 Uiso 1 1 calc R . .
C25 C 0.3738(14) -0.0015(7) 0.1749(15) 0.264(9) Uani 0.496(18) 1 d PDU A 1
H25A H 0.3305 0.0193 0.1506 0.317 Uiso 0.496(18) 1 calc PR A 1
H25B H 0.3591 -0.0078 0.2226 0.317 Uiso 0.496(18) 1 calc PR A 1
C26 C 0.3845(12) -0.0523(8) 0.1408(16) 0.265(9) Uani 0.496(18) 1 d PDU A 1
H26A H 0.3902 -0.0821 0.1747 0.318 Uiso 0.496(18) 1 calc PR A 1
H26B H 0.3383 -0.0602 0.1085 0.318 Uiso 0.496(18) 1 calc PR A 1
C27 C 0.4553(14) -0.0466(8) 0.1049(15) 0.267(9) Uani 0.496(18) 1 d PDU A 1
H27A H 0.4438 -0.0509 0.0549 0.321 Uiso 0.496(18) 1 calc PR A 1
H27B H 0.4957 -0.0736 0.1208 0.321 Uiso 0.496(18) 1 calc PR A 1
C28 C 0.4822(18) 0.0074(8) 0.1210(14) 0.264(9) Uani 0.496(18) 1 d PDU A 1
H28A H 0.5403 0.0071 0.1330 0.317 Uiso 0.496(18) 1 calc PR A 1
H28B H 0.4720 0.0311 0.0807 0.317 Uiso 0.496(18) 1 calc PR A 1
C29 C 0.4087(5) 0.7956(5) 0.2583(4) 0.171(2) Uiso 0.50 1 d PG . .
H29A H 0.3512 0.7948 0.2464 0.206 Uiso 0.50 1 d PR . .
C30 C 0.4376(7) 0.7966(5) 0.3281(4) 0.171(2) Uiso 0.50 1 d PG . .
H30A H 0.4000 0.7963 0.3645 0.206 Uiso 0.50 1 d PR . .
C31 C 0.5208(7) 0.7981(4) 0.3450(3) 0.171(2) Uiso 0.50 1 d PG . .
H31A H 0.5407 0.7988 0.3932 0.206 Uiso 0.50 1 d PR . .
C32 C 0.5751(5) 0.7985(5) 0.2922(5) 0.171(2) Uiso 0.50 1 d PG . .
H32A H 0.6326 0.7995 0.3039 0.206 Uiso 0.50 1 d PR . .
C33 C 0.5463(5) 0.7974(4) 0.2224(4) 0.171(2) Uiso 0.50 1 d PG . .
H33A H 0.5838 0.7977 0.1859 0.206 Uiso 0.50 1 d PR . .
C34 C 0.4630(5) 0.7960(3) 0.2054(3) 0.171(2) Uiso 0.50 1 d PG . .
C35 C 0.4236(8) 0.7962(6) 0.1256(4) 0.171(2) Uiso 0.50 1 d PG . .
H35A H 0.4663 0.7965 0.0936 0.257 Uiso 0.50 1 d PR . .
H35B H 0.3908 0.7638 0.1178 0.257 Uiso 0.50 1 d PR . .
H35C H 0.3903 0.8284 0.1182 0.257 Uiso 0.50 1 d PR . .
C25' C 0.3733(9) 0.0094(9) 0.1394(9) 0.185(7) Uani 0.504(18) 1 d PDU A 2
H25C H 0.3399 -0.0113 0.1702 0.222 Uiso 0.504(18) 1 calc PR A 2
H25D H 0.3424 0.0409 0.1216 0.222 Uiso 0.504(18) 1 calc PR A 2
C26' C 0.3937(8) -0.0225(9) 0.0862(11) 0.191(7) Uani 0.504(18) 1 d PDU A 2
H26C H 0.3615 -0.0561 0.0850 0.229 Uiso 0.504(18) 1 calc PR A 2
H26D H 0.3833 -0.0032 0.0422 0.229 Uiso 0.504(18) 1 calc PR A 2
C27' C 0.4725(9) -0.0348(8) 0.0954(9) 0.201(7) Uani 0.504(18) 1 d PDU A 2
H27C H 0.4796 -0.0743 0.1017 0.241 Uiso 0.504(18) 1 calc PR A 2
H27D H 0.5010 -0.0235 0.0549 0.241 Uiso 0.504(18) 1 calc PR A 2
C28' C 0.5015(10) -0.0082(9) 0.1520(10) 0.200(7) Uani 0.504(18) 1 d PDU A 2
H28C H 0.5490 0.0131 0.1411 0.240 Uiso 0.504(18) 1 calc PR A 2
H28D H 0.5177 -0.0344 0.1885 0.240 Uiso 0.504(18) 1 calc PR A 2
Cr1 Cr 0.5000 0.28948(2) 0.2500 0.03053(16) Uani 1 2 d S . .
K1 K 0.5000 0.11831(4) 0.2500 0.0588(3) Uani 1 2 d S . .
K2 K 0.5000 0.46056(4) 0.2500 0.0553(3) Uani 1 2 d S . .
N1 N 0.49269(13) 0.22681(8) 0.32726(10) 0.0372(5) Uani 1 1 d . A .
N2 N 0.41377(14) 0.20861(9) 0.31625(11) 0.0419(5) Uani 1 1 d . A .
N3 N 0.58884(14) 0.37002(9) 0.32404(10) 0.0412(5) Uani 1 1 d . . .
N4 N 0.51003(14) 0.35195(8) 0.32775(10) 0.0381(5) Uani 1 1 d . . .
O1 O 0.4426(3) 0.02661(15) 0.1753(2) 0.1318(13) Uani 0.496(18) 1 d PD A 1
O2 O 0.4476(2) 0.55125(12) 0.32105(14) 0.0927(8) Uani 1 1 d U . .
O1' O 0.4426(3) 0.02661(15) 0.1753(2) 0.1318(13) Uani 0.504(18) 1 d PD A 2
P1 P 0.47173(7) 0.15707(4) 0.42740(4) 0.0661(3) Uani 1 1 d . . .
P2 P 0.53230(7) 0.42306(4) 0.42875(4) 0.0651(3) Uani 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
C1 C7 1.519(4) . ?
C1 K1 3.296(3) . ?
C1 N1 1.343(3) . ?
C1 P1 1.751(3) . ?
C2 C3 1.527(5) . ?
C2 K1 3.174(3) . ?
C2 N2 1.330(3) . ?
C2 P1 1.738(3) . ?
C3 C4 1.512(5) . ?
C3 C5 1.538(5) . ?
C3 C6 1.512(6) . ?
C7 C8 1.539(5) . ?
C7 C9 1.521(5) . ?
C7 C10 1.536(5) . ?
C11 C17 1.528(4) . ?
C11 K2 3.275(3) . ?
C11 N4 1.342(3) . ?
C11 P2 1.756(3) . ?
C12 C13 1.529(5) . ?
C12 K2 3.179(3) . ?
C12 N3 1.328(3) . ?
C12 P2 1.744(3) . ?
C13 C14 1.519(5) . ?
C13 C15 1.530(5) . ?
C13 C16 1.528(5) . ?
C17 C18 1.535(4) . ?
C17 C19 1.523(5) . ?
C17 C20 1.533(5) . ?
C21 C22 1.492(7) . ?
C21 O2 1.418(6) . ?
C22 C23 1.463(8) . ?
C23 C24 1.480(7) . ?
C24 O2 1.399(6) . ?
C25 C26 1.411(15) . ?
C25 O1 1.320(16) . ?
C26 C27 1.396(15) . ?
C27 C28 1.408(15) . ?
C28 O1 1.343(17) . ?
C29 C30 1.3900 . ?
C29 C32 1.019(16) 2_655 ?
C29 C33 0.810(16) 2_655 ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 C33 1.017(13) 2_655 ?
C30 C34 1.794(19) 2_655 ?
C31 C32 1.3900 . ?
C31 C33 1.646(15) 2_655 ?
C31 C34 1.018(16) 2_655 ?
C31 C35 1.05(2) 2_655 ?
C32 C29 1.019(13) 2_655 ?
C32 C33 1.3900 . ?
C32 C33 2.002(17) 2_655 ?
C32 C34 0.636(18) 2_655 ?
C32 C35 1.572(18) 2_655 ?
C33 C29 0.810(14) 2_655 ?
C33 C30 1.017(15) 2_655 ?
C33 C31 1.646(16) 2_655 ?
C33 C32 2.002(15) 2_655 ?
C33 C33 1.906(14) 2_655 ?
C33 C34 1.3900 . ?
C33 C34 1.398(15) 2_655 ?
C34 C30 1.794(16) 2_655 ?
C34 C31 1.018(13) 2_655 ?
C34 C32 0.636(16) 2_655 ?
C34 C33 1.398(13) 2_655 ?
C34 C34 2.034(12) 2_655 ?
C34 C35 1.6228 . ?
C35 C31 1.046(19) 2_655 ?
C35 C32 1.572(15) 2_655 ?
C25' C26' 1.336(12) . ?
C26' C27' 1.333(12) . ?
C27' C28' 1.325(12) . ?
Cr1 N1 2.128(2) 2_655 ?
Cr1 N1 2.128(2) . ?
Cr1 N4 2.122(2) 2_655 ?
Cr1 N4 2.122(2) . ?
K1 C1 3.296(3) 2_655 ?
K1 C2 3.174(3) 2_655 ?
K1 N1 3.023(2) . ?
K1 N1 3.023(2) 2_655 ?
K1 N2 2.938(2) . ?
K1 N2 2.938(2) 2_655 ?
K1 O1 2.778(3) 2_655 ?
K1 O1 2.778(3) . ?
K1 O1' 2.778(3) 2_655 ?
K2 C11 3.275(3) 2_655 ?
K2 C12 3.179(3) 2_655 ?
K2 C16 3.517(4) 2_655 ?
K2 N3 2.952(2) 2_655 ?
K2 N3 2.952(2) . ?
K2 N4 3.024(2) 2_655 ?
K2 N4 3.024(2) . ?
K2 O2 2.751(3) . ?
K2 O2 2.751(3) 2_655 ?
K2 P2 3.5473(9) 2_655 ?
N1 N2 1.377(3) . ?
N3 N4 1.376(3) . ?

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
C7 C1 K1 119.72(19) . . ?
C7 C1 P1 123.96(19) . . ?
N1 C1 C7 122.7(2) . . ?
N1 C1 K1 66.52(14) . . ?
N1 C1 P1 113.3(2) . . ?
P1 C1 K1 84.43(10) . . ?
C3 C2 K1 110.6(2) . . ?
C3 C2 P1 127.1(2) . . ?
N2 C2 C3 117.9(3) . . ?
N2 C2 K1 67.64(15) . . ?
N2 C2 P1 115.1(2) . . ?
P1 C2 K1 88.50(12) . . ?
C2 C3 C5 109.7(3) . . ?
C4 C3 C2 110.8(3) . . ?
C4 C3 C5 107.3(3) . . ?
C4 C3 C6 110.5(4) . . ?
C6 C3 C2 110.3(3) . . ?
C6 C3 C5 108.2(4) . . ?
C1 C7 C8 108.4(3) . . ?
C1 C7 C9 113.1(2) . . ?
C1 C7 C10 108.4(3) . . ?
C9 C7 C8 108.7(3) . . ?
C9 C7 C10 108.8(3) . . ?
C10 C7 C8 109.4(3) . . ?
C17 C11 K2 118.78(18) . . ?
C17 C11 P2 123.7(2) . . ?
N4 C11 C17 122.8(2) . . ?
N4 C11 K2 67.37(13) . . ?
N4 C11 P2 113.4(2) . . ?
P2 C11 K2 83.89(10) . . ?
C13 C12 K2 110.70(18) . . ?
C13 C12 P2 127.4(2) . . ?
N3 C12 C13 117.6(3) . . ?
N3 C12 K2 68.08(15) . . ?
N3 C12 P2 114.9(2) . . ?
P2 C12 K2 87.09(12) . . ?
C12 C13 C15 110.6(3) . . ?
C14 C13 C12 110.6(3) . . ?
C14 C13 C15 109.1(4) . . ?
C14 C13 C16 108.1(4) . . ?
C16 C13 C12 109.6(3) . . ?
C16 C13 C15 108.8(3) . . ?
C11 C17 C18 108.5(3) . . ?
C11 C17 C20 109.0(3) . . ?
C19 C17 C11 112.4(2) . . ?
C19 C17 C18 108.5(3) . . ?
C19 C17 C20 109.3(3) . . ?
C20 C17 C18 109.1(3) . . ?
O2 C21 C22 105.5(4) . . ?
C23 C22 C21 104.7(5) . . ?
C22 C23 C24 105.8(5) . . ?
O2 C24 C23 106.4(5) . . ?
O1 C25 C26 108.8(12) . . ?
C27 C26 C25 105.7(9) . . ?
C26 C27 C28 104.3(11) . . ?
O1 C28 C27 109.3(12) . . ?
C30 C29 C34 120.0 . . ?
C32 C29 C30 144.5(8) 2_655 . ?
C32 C29 C34 25.1(8) 2_655 . ?
C33 C29 C30 46.4(9) 2_655 . ?
C33 C29 C32 98.2(14) 2_655 2_655 ?
C33 C29 C34 73.7(9) 2_655 . ?
C29 C30 C31 120.0 . . ?
C29 C30 C34 85.6(4) . 2_655 ?
C31 C30 C34 34.4(4) . 2_655 ?
C33 C30 C29 35.2(9) 2_655 . ?
C33 C30 C31 84.8(9) 2_655 . ?
C33 C30 C34 50.5(9) 2_655 2_655 ?
C30 C31 C33 38.0(5) . 2_655 ?
C32 C31 C30 120.0 . . ?
C32 C31 C33 82.0(5) . 2_655 ?
C34 C31 C30 95.1(9) 2_655 . ?
C34 C31 C32 25.0(9) 2_655 . ?
C34 C31 C33 57.2(7) 2_655 2_655 ?
C34 C31 C35 104(2) 2_655 2_655 ?
C35 C31 C30 160.6(15) 2_655 . ?
C35 C31 C32 79.0(15) 2_655 . ?
C35 C31 C33 160.8(18) 2_655 2_655 ?
C29 C32 C31 154.8(8) 2_655 . ?
C29 C32 C33 35.2(8) 2_655 . ?
C29 C32 C33 100.6(9) 2_655 2_655 ?
C29 C32 C35 163.0(16) 2_655 2_655 ?
C31 C32 C33 54.5(4) . 2_655 ?
C31 C32 C33 120.0 . . ?
C31 C32 C35 40.8(10) . 2_655 ?
C33 C32 C33 65.5(4) . 2_655 ?
C33 C32 C35 160.5(10) . 2_655 ?
C34 C32 C29 112.2(16) 2_655 2_655 ?
C34 C32 C31 42.7(12) 2_655 . ?
C34 C32 C33 13.0(10) 2_655 2_655 ?
C34 C32 C33 77.6(12) 2_655 . ?
C34 C32 C35 83.0(19) 2_655 2_655 ?
C35 C32 C33 95.3(10) 2_655 2_655 ?
C29 C33 C30 98.4(16) 2_655 2_655 ?
C29 C33 C31 155.6(14) 2_655 2_655 ?
C29 C33 C32 160.7(12) 2_655 2_655 ?
C29 C33 C32 46.5(9) 2_655 . ?
C29 C33 C33 119.2(11) 2_655 2_655 ?
C29 C33 C34 165.6(11) 2_655 . ?
C29 C33 C34 72.5(8) 2_655 2_655 ?
C30 C33 C31 57.2(8) 2_655 2_655 ?
C30 C33 C32 144.9(12) 2_655 . ?
C30 C33 C32 100.7(11) 2_655 2_655 ?
C30 C33 C33 142.2(13) 2_655 2_655 ?
C30 C33 C34 95.1(12) 2_655 . ?
C30 C33 C34 170.7(15) 2_655 2_655 ?
C31 C33 C32 43.4(4) 2_655 2_655 ?
C31 C33 C33 85.0(7) 2_655 2_655 ?
C32 C33 C31 157.9(7) . 2_655 ?
C32 C33 C32 114.5(4) . 2_655 ?
C32 C33 C33 72.9(5) . 2_655 ?
C32 C33 C34 26.4(7) . 2_655 ?
C33 C33 C32 41.6(3) 2_655 2_655 ?
C34 C33 C31 38.0(7) . 2_655 ?
C34 C33 C31 131.7(10) 2_655 2_655 ?
C34 C33 C32 88.3(7) 2_655 2_655 ?
C34 C33 C32 5.9(4) . 2_655 ?
C34 C33 C32 120.0 . . ?
C34 C33 C33 46.7(4) 2_655 2_655 ?
C34 C33 C33 47.1(5) . 2_655 ?
C34 C33 C34 93.7(7) . 2_655 ?
C29 C34 C30 154.4(7) . 2_655 ?
C29 C34 C33 33.8(7) . 2_655 ?
C29 C34 C34 76.7(5) . 2_655 ?
C29 C34 C35 116.4 . . ?
C30 C34 C34 77.7(6) 2_655 2_655 ?
C31 C34 C29 155.1(12) 2_655 . ?
C31 C34 C30 50.5(7) 2_655 2_655 ?
C31 C34 C33 84.8(12) 2_655 . ?
C31 C34 C33 170.1(13) 2_655 2_655 ?
C31 C34 C34 128.1(12) 2_655 2_655 ?
C31 C34 C35 38.8(12) 2_655 . ?
C32 C34 C29 42.8(13) 2_655 . ?
C32 C34 C30 162.2(14) 2_655 2_655 ?
C32 C34 C31 112.3(15) 2_655 2_655 ?
C32 C34 C33 161.1(12) 2_655 . ?
C32 C34 C33 76.1(12) 2_655 2_655 ?
C32 C34 C34 119.0(13) 2_655 2_655 ?
C32 C34 C35 74.1(13) 2_655 . ?
C33 C34 C29 120.0 . . ?
C33 C34 C30 34.4(7) . 2_655 ?
C33 C34 C30 120.6(9) 2_655 2_655 ?
C33 C34 C33 86.2(7) . 2_655 ?
C33 C34 C34 43.3(5) . 2_655 ?
C33 C34 C34 43.0(4) 2_655 2_655 ?
C33 C34 C35 123.5 . . ?
C33 C34 C35 150.1(7) 2_655 . ?
C35 C34 C30 89.2(7) . 2_655 ?
C35 C34 C34 166.9(5) . 2_655 ?
C31 C35 C32 60.2(6) 2_655 2_655 ?
C31 C35 C34 37.6(8) 2_655 . ?
C32 C35 C34 22.9(6) 2_655 . ?
C27' C26' C25' 108.4(8) . . ?
C28' C27' C26' 107.4(9) . . ?
N1 Cr1 N1 88.89(11) 2_655 . ?
N4 Cr1 N1 172.30(8) . 2_655 ?
N4 Cr1 N1 91.61(8) 2_655 2_655 ?
N4 Cr1 N1 172.30(8) 2_655 . ?
N4 Cr1 N1 91.61(8) . . ?
N4 Cr1 N4 88.92(11) . 2_655 ?
C1 K1 C1 102.52(9) . 2_655 ?
C2 K1 C1 43.44(8) 2_655 2_655 ?
C2 K1 C1 101.93(8) . 2_655 ?
C2 K1 C1 101.93(8) 2_655 . ?
C2 K1 C1 43.44(8) . . ?
C2 K1 C2 130.97(10) . 2_655 ?
N1 K1 C1 79.87(6) . 2_655 ?
N1 K1 C1 24.05(6) 2_655 2_655 ?
N1 K1 C1 79.87(6) 2_655 . ?
N1 K1 C1 24.05(6) . . ?
N1 K1 C2 91.00(7) 2_655 . ?
N1 K1 C2 91.00(7) . 2_655 ?
N1 K1 C2 42.31(6) 2_655 2_655 ?
N1 K1 C2 42.31(6) . . ?
N1 K1 N1 59.06(8) . 2_655 ?
N2 K1 C1 78.94(7) 2_655 . ?
N2 K1 C1 42.22(7) . . ?
N2 K1 C1 78.94(7) . 2_655 ?
N2 K1 C1 42.22(7) 2_655 2_655 ?
N2 K1 C2 106.85(7) . 2_655 ?
N2 K1 C2 106.85(7) 2_655 . ?
N2 K1 C2 24.76(6) . . ?
N2 K1 C2 24.76(6) 2_655 2_655 ?
N2 K1 N1 26.66(6) . . ?
N2 K1 N1 26.66(6) 2_655 2_655 ?
N2 K1 N1 66.24(6) 2_655 . ?
N2 K1 N1 66.24(6) . 2_655 ?
N2 K1 N2 83.67(9) . 2_655 ?
O1 K1 C1 93.97(10) 2_655 . ?
O1 K1 C1 158.80(11) . . ?
O1 K1 C1 93.97(10) . 2_655 ?
O1 K1 C1 158.80(11) 2_655 2_655 ?
O1 K1 C2 99.20(10) . 2_655 ?
O1 K1 C2 120.28(11) 2_655 2_655 ?
O1 K1 C2 120.28(11) . . ?
O1 K1 C2 99.20(10) 2_655 . ?
O1 K1 N1 157.74(11) . . ?
O1 K1 N1 157.74(11) 2_655 2_655 ?
O1 K1 N1 117.85(10) . 2_655 ?
O1 K1 N1 117.85(10) 2_655 . ?
O1 K1 N2 122.19(10) . 2_655 ?
O1 K1 N2 122.19(10) 2_655 . ?
O1 K1 N2 131.27(11) . . ?
O1 K1 N2 131.27(11) 2_655 2_655 ?
O1 K1 O1 73.70(18) . 2_655 ?
O1 K1 O1' 73.70(18) . 2_655 ?
O1' K1 C1 158.80(11) 2_655 2_655 ?
O1' K1 C1 93.97(10) 2_655 . ?
O1' K1 C2 120.28(11) 2_655 2_655 ?
O1' K1 C2 99.20(10) 2_655 . ?
O1' K1 N1 117.85(10) 2_655 . ?
O1' K1 N1 157.74(11) 2_655 2_655 ?
O1' K1 N2 122.19(10) 2_655 . ?
O1' K1 N2 131.27(11) 2_655 2_655 ?
O1' K1 O1 0.00(15) 2_655 2_655 ?
C11 K2 C11 102.35(9) 2_655 . ?
C11 K2 C16 98.20(10) . 2_655 ?
C11 K2 C16 86.95(8) 2_655 2_655 ?
C11 K2 P2 29.48(5) 2_655 2_655 ?
C11 K2 P2 123.31(5) . 2_655 ?
C12 K2 C11 43.62(8) 2_655 2_655 ?
C12 K2 C11 101.80(8) . 2_655 ?
C12 K2 C11 43.62(8) . . ?
C12 K2 C11 101.80(8) 2_655 . ?
C12 K2 C12 131.06(11) 2_655 . ?
C12 K2 C16 43.44(8) 2_655 2_655 ?
C12 K2 C16 141.74(10) . 2_655 ?
C12 K2 P2 131.21(6) . 2_655 ?
C12 K2 P2 29.41(6) 2_655 2_655 ?
C16 K2 P2 65.45(7) 2_655 2_655 ?
N3 K2 C11 42.29(7) . . ?
N3 K2 C11 78.90(7) 2_655 . ?
N3 K2 C11 42.29(7) 2_655 2_655 ?
N3 K2 C11 78.90(7) . 2_655 ?
N3 K2 C12 107.03(7) . 2_655 ?
N3 K2 C12 24.66(6) 2_655 2_655 ?
N3 K2 C12 107.03(7) 2_655 . ?
N3 K2 C12 24.66(6) . . ?
N3 K2 C16 56.35(8) 2_655 2_655 ?
N3 K2 C16 131.32(9) . 2_655 ?
N3 K2 N3 83.93(8) 2_655 . ?
N3 K2 N4 26.59(6) 2_655 2_655 ?
N3 K2 N4 66.38(6) . 2_655 ?
N3 K2 N4 26.59(6) . . ?
N3 K2 N4 66.38(6) 2_655 . ?
N3 K2 P2 46.04(4) 2_655 2_655 ?
N3 K2 P2 108.24(5) . 2_655 ?
N4 K2 C11 24.18(6) 2_655 2_655 ?
N4 K2 C11 79.65(6) . 2_655 ?
N4 K2 C11 24.18(6) . . ?
N4 K2 C11 79.65(6) 2_655 . ?
N4 K2 C12 42.30(7) . . ?
N4 K2 C12 91.04(7) 2_655 . ?
N4 K2 C12 91.04(7) . 2_655 ?
N4 K2 C12 42.30(7) 2_655 2_655 ?
N4 K2 C16 82.02(8) 2_655 2_655 ?
N4 K2 C16 105.26(9) . 2_655 ?
N4 K2 N4 58.89(7) 2_655 . ?
N4 K2 P2 104.57(4) . 2_655 ?
N4 K2 P2 45.74(4) 2_655 2_655 ?
O2 K2 C11 93.63(8) 2_655 2_655 ?
O2 K2 C11 159.85(8) . 2_655 ?
O2 K2 C11 93.63(8) . . ?
O2 K2 C11 159.85(8) 2_655 . ?
O2 K2 C12 98.23(8) . . ?
O2 K2 C12 121.26(9) 2_655 . ?
O2 K2 C12 121.26(9) . 2_655 ?
O2 K2 C12 98.23(8) 2_655 2_655 ?
O2 K2 C16 94.80(10) 2_655 2_655 ?
O2 K2 C16 78.60(9) . 2_655 ?
O2 K2 N3 132.07(8) 2_655 . ?
O2 K2 N3 121.22(7) . . ?
O2 K2 N3 132.07(8) . 2_655 ?
O2 K2 N3 121.22(7) 2_655 2_655 ?
O2 K2 N4 158.36(8) 2_655 . ?
O2 K2 N4 158.36(8) . 2_655 ?
O2 K2 N4 117.54(7) . . ?
O2 K2 N4 117.54(7) 2_655 2_655 ?
O2 K2 O2 73.89(13) . 2_655 ?
O2 K2 P2 76.22(6) 2_655 2_655 ?
O2 K2 P2 130.38(6) . 2_655 ?
C1 N1 Cr1 144.11(19) . . ?
C1 N1 K1 89.43(15) . . ?
C1 N1 N2 113.1(2) . . ?
Cr1 N1 K1 106.03(7) . . ?
N2 N1 Cr1 102.42(14) . . ?
N2 N1 K1 73.23(12) . . ?
C2 N2 K1 87.60(16) . . ?
C2 N2 N1 111.7(2) . . ?
N1 N2 K1 80.11(13) . . ?
C12 N3 K2 87.25(16) . . ?
C12 N3 N4 112.1(2) . . ?
N4 N3 K2 79.60(13) . . ?
C11 N4 Cr1 143.7(2) . . ?
C11 N4 K2 88.45(14) . . ?
C11 N4 N3 113.0(2) . . ?
Cr1 N4 K2 106.09(7) . . ?
N3 N4 Cr1 103.00(14) . . ?
N3 N4 K2 73.81(12) . . ?
C25 O1 C28 105.9(13) . . ?
C25 O1 K1 132.8(8) . . ?
C28 O1 K1 120.6(8) . . ?
C21 O2 K2 115.4(3) . . ?
C24 O2 C21 105.7(4) . . ?
C24 O2 K2 136.3(3) . . ?
C1 P1 K1 66.43(9) . . ?
C2 P1 C1 86.81(13) . . ?
C2 P1 K1 62.46(10) . . ?
C11 P2 K2 66.63(9) . . ?
C12 P2 C11 86.56(13) . . ?
C12 P2 K2 63.50(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 K1 N1 C1 -160.13(13) 2_655 . . . ?
C1 K1 N1 Cr1 -12.98(9) 2_655 . . . ?
C1 K1 N1 Cr1 147.1(2) . . . . ?
C1 K1 N1 N2 -114.4(2) . . . . ?
C1 K1 N1 N2 85.48(13) 2_655 . . . ?
C1 K1 N2 C2 -79.03(18) . . . . ?
C1 K1 N2 C2 157.99(18) 2_655 . . . ?
C1 K1 N2 N1 -89.44(13) 2_655 . . . ?
C1 K1 N2 N1 33.53(12) . . . . ?
C1 K1 O1 C25 37(2) . . . . ?
C1 K1 O1 C25 -104(2) 2_655 . . . ?
C1 K1 O1 C28 -153.0(18) . . . . ?
C1 K1 O1 C28 65.8(18) 2_655 . . . ?
C1 K1 P1 C1 -50.62(17) 2_655 . . . ?
C1 K1 P1 C2 99.15(15) . . . . ?
C1 K1 P1 C2 48.53(13) 2_655 . . . ?
C1 N1 N2 C2 1.4(3) . . . . ?
C1 N1 N2 K1 -81.96(19) . . . . ?
C2 K1 N1 C1 -117.92(17) 2_655 . . . ?
C2 K1 N1 C1 79.33(18) . . . . ?
C2 K1 N1 Cr1 -133.52(14) . . . . ?
C2 K1 N1 Cr1 29.22(9) 2_655 . . . ?
C2 K1 N1 N2 -35.06(13) . . . . ?
C2 K1 N1 N2 127.69(13) 2_655 . . . ?
C2 K1 N2 C2 -168.33(11) 2_655 . . . ?
C2 K1 N2 N1 -55.76(13) 2_655 . . . ?
C2 K1 N2 N1 112.6(2) . . . . ?
C2 K1 O1 C25 -147(2) 2_655 . . . ?
C2 K1 O1 C25 2(2) . . . . ?
C2 K1 O1 C28 172.1(18) . . . . ?
C2 K1 O1 C28 22.3(18) 2_655 . . . ?
C2 K1 P1 C1 -99.15(15) . . . . ?
C2 K1 P1 C1 3.76(13) 2_655 . . . ?
C2 K1 P1 C2 102.91(17) 2_655 . . . ?
C3 C2 K1 C1 -173.7(3) . . . . ?
C3 C2 K1 C1 90.6(2) . . . 2_655 ?
C3 C2 K1 C2 127.5(2) . . . 2_655 ?
C3 C2 K1 N1 112.2(2) . . . 2_655 ?
C3 C2 K1 N1 150.7(3) . . . . ?
C3 C2 K1 N2 112.7(3) . . . . ?
C3 C2 K1 N2 134.0(2) . . . 2_655 ?
C3 C2 K1 O1 -87.7(2) . . . 2_655 ?
C3 C2 K1 O1 -11.2(3) . . . . ?
C3 C2 K1 O1' -87.7(2) . . . 2_655 ?
C3 C2 N2 K1 -102.3(3) . . . . ?
C3 C2 N2 N1 179.4(3) . . . . ?
C3 C2 P1 C1 179.9(3) . . . . ?
C3 C2 P1 K1 114.9(3) . . . . ?
C7 C1 K1 C1 -95.40(19) . . . 2_655 ?
C7 C1 K1 C2 -50.9(2) . . . 2_655 ?
C7 C1 K1 C2 170.4(2) . . . . ?
C7 C1 K1 N1 -87.24(19) . . . 2_655 ?
C7 C1 K1 N1 -115.5(3) . . . . ?
C7 C1 K1 N2 -60.13(19) . . . 2_655 ?
C7 C1 K1 N2 -152.9(2) . . . . ?
C7 C1 K1 O1 124.4(3) . . . . ?
C7 C1 K1 O1 71.2(2) . . . 2_655 ?
C7 C1 K1 O1' 71.2(2) . . . 2_655 ?
C7 C1 N1 Cr1 -5.9(5) . . . . ?
C7 C1 N1 K1 111.3(3) . . . . ?
C7 C1 N1 N2 -177.2(2) . . . . ?
C7 C1 P1 C2 176.4(3) . . . . ?
C7 C1 P1 K1 -122.3(3) . . . . ?
C11 K2 N3 C12 157.93(18) 2_655 . . . ?
C11 K2 N3 C12 -79.41(18) . . . . ?
C11 K2 N3 N4 33.63(12) . . . . ?
C11 K2 N3 N4 -89.03(13) 2_655 . . . ?
C11 K2 N4 C11 -159.65(13) 2_655 . . . ?
C11 K2 N4 Cr1 -13.36(9) 2_655 . . . ?
C11 K2 N4 Cr1 146.3(2) . . . . ?
C11 K2 N4 N3 -114.5(2) . . . . ?
C11 K2 N4 N3 85.84(13) 2_655 . . . ?
C11 K2 O2 C21 101.1(3) . . . . ?
C11 K2 O2 C21 -116.2(4) 2_655 . . . ?
C11 K2 O2 C24 85.0(5) 2_655 . . . ?
C11 K2 O2 C24 -57.6(4) . . . . ?
C11 K2 P2 C11 -50.04(17) 2_655 . . . ?
C11 K2 P2 C12 48.15(13) 2_655 . . . ?
C11 K2 P2 C12 98.19(15) . . . . ?
C12 K2 N3 C12 -168.33(12) 2_655 . . . ?
C12 K2 N3 N4 113.0(2) . . . . ?
C12 K2 N3 N4 -55.29(13) 2_655 . . . ?
C12 K2 N4 C11 79.72(18) . . . . ?
C12 K2 N4 C11 -117.32(17) 2_655 . . . ?
C12 K2 N4 Cr1 -133.99(14) . . . . ?
C12 K2 N4 Cr1 28.97(10) 2_655 . . . ?
C12 K2 N4 N3 -34.79(13) . . . . ?
C12 K2 N4 N3 128.17(13) 2_655 . . . ?
C12 K2 O2 C21 -152.7(3) 2_655 . . . ?
C12 K2 O2 C21 57.5(3) . . . . ?
C12 K2 O2 C24 48.5(4) 2_655 . . . ?
C12 K2 O2 C24 -101.3(4) . . . . ?
C12 K2 P2 C11 -98.19(15) . . . . ?
C12 K2 P2 C11 4.79(13) 2_655 . . . ?
C12 K2 P2 C12 102.98(17) 2_655 . . . ?
C12 N3 N4 C11 1.6(3) . . . . ?
C12 N3 N4 Cr1 -174.04(18) . . . . ?
C12 N3 N4 K2 82.7(2) . . . . ?
C13 C12 K2 C11 -174.0(3) . . . . ?
C13 C12 K2 C11 90.4(2) . . . 2_655 ?
C13 C12 K2 C12 127.4(2) . . . 2_655 ?
C13 C12 K2 C16 -169.41(19) . . . 2_655 ?
C13 C12 K2 N3 112.5(3) . . . . ?
C13 C12 K2 N3 133.8(2) . . . 2_655 ?
C13 C12 K2 N4 150.2(3) . . . . ?
C13 C12 K2 N4 112.2(2) . . . 2_655 ?
C13 C12 K2 O2 -87.4(2) . . . . ?
C13 C12 K2 O2 -11.3(2) . . . 2_655 ?
C13 C12 K2 P2 88.0(2) . . . 2_655 ?
C13 C12 N3 K2 -102.7(2) . . . . ?
C13 C12 N3 N4 179.7(2) . . . . ?
C13 C12 P2 C11 179.5(3) . . . . ?
C13 C12 P2 K2 114.0(3) . . . . ?
C16 K2 N3 C12 -126.23(18) 2_655 . . . ?
C16 K2 N3 N4 -13.19(16) 2_655 . . . ?
C16 K2 N4 C11 -75.72(18) 2_655 . . . ?
C16 K2 N4 Cr1 70.57(10) 2_655 . . . ?
C16 K2 N4 N3 169.77(13) 2_655 . . . ?
C16 K2 O2 C21 -161.3(3) 2_655 . . . ?
C16 K2 O2 C24 40.0(4) 2_655 . . . ?
C16 K2 P2 C11 55.13(13) 2_655 . . . ?
C16 K2 P2 C12 153.32(13) 2_655 . . . ?
C17 C11 K2 C11 -95.6(2) . . . 2_655 ?
C17 C11 K2 C12 170.2(2) . . . . ?
C17 C11 K2 C12 -51.0(2) . . . 2_655 ?
C17 C11 K2 C16 -7.0(2) . . . 2_655 ?
C17 C11 K2 N3 -153.4(2) . . . . ?
C17 C11 K2 N3 -60.18(19) . . . 2_655 ?
C17 C11 K2 N4 -87.24(19) . . . 2_655 ?
C17 C11 K2 N4 -116.1(3) . . . . ?
C17 C11 K2 O2 72.0(2) . . . . ?
C17 C11 K2 O2 122.7(3) . . . 2_655 ?
C17 C11 K2 P2 -72.9(2) . . . 2_655 ?
C17 C11 N4 Cr1 -5.0(5) . . . . ?
C17 C11 N4 K2 110.6(2) . . . . ?
C17 C11 N4 N3 -177.7(2) . . . . ?
C17 C11 P2 C12 176.7(2) . . . . ?
C17 C11 P2 K2 -120.7(2) . . . . ?
C21 C22 C23 C24 -2.9(7) . . . . ?
C22 C21 O2 C24 -34.6(6) . . . . ?
C22 C21 O2 K2 160.4(4) . . . . ?
C22 C23 C24 O2 -18.0(7) . . . . ?
C23 C24 O2 C21 32.9(6) . . . . ?
C23 C24 O2 K2 -167.0(3) . . . . ?
C25 C26 C27 C28 1(4) . . . . ?
C26 C25 O1 C28 24(3) . . . . ?
C26 C25 O1 K1 -164.9(15) . . . . ?
C26 C27 C28 O1 14(4) . . . . ?
C27 C28 O1 C25 -24(3) . . . . ?
C27 C28 O1 K1 164(2) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C33 1.4 . . . 2_655 ?
C29 C30 C31 C34 -2.7 . . . 2_655 ?
C29 C30 C31 C35 -167.7(8) . . . 2_655 ?
C29 C32 C33 C30 -5(2) 2_655 . . 2_655 ?
C29 C32 C33 C31 179(100) 2_655 . . 2_655 ?
C29 C32 C33 C32 176(2) 2_655 . . 2_655 ?
C29 C32 C33 C33 174(2) 2_655 . . 2_655 ?
C29 C32 C33 C34 173(2) 2_655 . . . ?
C29 C32 C33 C34 169(2) 2_655 . . 2_655 ?
C29 C33 C34 C29 19(7) 2_655 . . . ?
C29 C33 C34 C30 -160(7) 2_655 . . 2_655 ?
C29 C33 C34 C31 -164(7) 2_655 . . 2_655 ?
C29 C33 C34 C32 41(7) 2_655 . . 2_655 ?
C29 C33 C34 C33 20(7) 2_655 . . 2_655 ?
C29 C33 C34 C34 17(7) 2_655 . . 2_655 ?
C29 C33 C34 C35 -162(7) 2_655 . . . ?
C29 C34 C35 C31 175.97(14) . . . 2_655 ?
C29 C34 C35 C32 6.07(16) . . . 2_655 ?
C30 C29 C34 C30 1.1 . . . 2_655 ?
C30 C29 C34 C31 -172.6(2) . . . 2_655 ?
C30 C29 C34 C32 -170.0(3) . . . 2_655 ?
C30 C29 C34 C33 -1.78(7) . . . 2_655 ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C29 C34 C34 1.4 . . . 2_655 ?
C30 C29 C34 C35 -178.6 . . . . ?
C30 C31 C32 C29 -9(3) . . . 2_655 ?
C30 C31 C32 C33 0.8 . . . 2_655 ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C34 -6.3(2) . . . 2_655 ?
C30 C31 C32 C35 -175.9 . . . 2_655 ?
C30 C33 C34 C29 179.1 2_655 . . . ?
C30 C33 C34 C31 -4.0 2_655 . . 2_655 ?
C30 C33 C34 C32 -159.4(17) 2_655 . . 2_655 ?
C30 C33 C34 C33 -179.9 2_655 . . 2_655 ?
C30 C33 C34 C34 177.2 2_655 . . 2_655 ?
C30 C33 C34 C35 -2.4 2_655 . . . ?
C30 C34 C35 C31 -3.90(14) 2_655 . . 2_655 ?
C30 C34 C35 C32 -173.81(16) 2_655 . . 2_655 ?
C31 C32 C33 C29 -173(2) . . . 2_655 ?
C31 C32 C33 C30 -178.5 . . . 2_655 ?
C31 C32 C33 C31 5.14(14) . . . 2_655 ?
C31 C32 C33 C32 2.4 . . . 2_655 ?
C31 C32 C33 C33 0.8 . . . 2_655 ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C34 -4.34(16) . . . 2_655 ?
C31 C33 C34 C29 -176.86(5) 2_655 . . . ?
C31 C33 C34 C30 4.0 2_655 . . 2_655 ?
C31 C33 C34 C32 -155.4(16) 2_655 . . 2_655 ?
C31 C33 C34 C33 -175.9 2_655 . . 2_655 ?
C31 C33 C34 C34 -178.79(6) 2_655 . . 2_655 ?
C31 C33 C34 C35 1.59(5) 2_655 . . . ?
C31 C34 C35 C32 -169.9 2_655 . . 2_655 ?
C32 C29 C30 C31 -7.3(2) 2_655 . . . ?
C32 C29 C30 C33 -4.96(19) 2_655 . . 2_655 ?
C32 C29 C30 C34 -8.8(2) 2_655 . . 2_655 ?
C32 C29 C34 C30 171.1(3) 2_655 . . 2_655 ?
C32 C29 C34 C31 -2.6(2) 2_655 . . 2_655 ?
C32 C29 C34 C33 170.0(3) 2_655 . . . ?
C32 C29 C34 C33 168.2(2) 2_655 . . 2_655 ?
C32 C29 C34 C34 171.3(3) 2_655 . . 2_655 ?
C32 C29 C34 C35 -8.6(3) 2_655 . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C32 C33 C34 C29 -21.5(17) 2_655 . . . ?
C32 C33 C34 C30 -179.1 . . . 2_655 ?
C32 C33 C34 C30 159.4(17) 2_655 . . 2_655 ?
C32 C33 C34 C31 155.4(16) 2_655 . . 2_655 ?
C32 C33 C34 C31 176.86(5) . . . 2_655 ?
C32 C33 C34 C32 21.5(17) . . . 2_655 ?
C32 C33 C34 C33 -20.5(16) 2_655 . . 2_655 ?
C32 C33 C34 C33 1.0 . . . 2_655 ?
C32 C33 C34 C34 -23.4(17) 2_655 . . 2_655 ?
C32 C33 C34 C34 -1.9 . . . 2_655 ?
C32 C33 C34 C35 157.0(17) 2_655 . . . ?
C32 C33 C34 C35 178.5 . . . . ?
C32 C34 C35 C31 169.9 2_655 . . 2_655 ?
C33 C29 C30 C31 -2.36(10) 2_655 . . . ?
C33 C29 C30 C34 -3.86(11) 2_655 . . 2_655 ?
C33 C29 C34 C30 2.92(7) 2_655 . . 2_655 ?
C33 C29 C34 C31 -170.8(2) 2_655 . . 2_655 ?
C33 C29 C34 C32 -168.2(2) 2_655 . . 2_655 ?
C33 C29 C34 C33 1.78(7) 2_655 . . . ?
C33 C29 C34 C34 3.14(7) 2_655 . . 2_655 ?
C33 C29 C34 C35 -176.78(7) 2_655 . . . ?
C33 C30 C31 C32 -1.4 2_655 . . . ?
C33 C30 C31 C34 -4.02(5) 2_655 . . 2_655 ?
C33 C30 C31 C35 -169.1(9) 2_655 . . 2_655 ?
C33 C31 C32 C29 -10(3) 2_655 . . 2_655 ?
C33 C31 C32 C33 -0.8 2_655 . . . ?
C33 C31 C32 C34 -7.1(2) 2_655 . . 2_655 ?
C33 C31 C32 C35 -176.7 2_655 . . 2_655 ?
C33 C32 C33 C29 -174(2) 2_655 . . 2_655 ?
C33 C32 C33 C30 -179(100) 2_655 . . 2_655 ?
C33 C32 C33 C31 4.38(13) 2_655 . . 2_655 ?
C33 C32 C33 C32 1.6 2_655 . . 2_655 ?
C33 C32 C33 C34 -0.8 2_655 . . . ?
C33 C32 C33 C34 -5.10(16) 2_655 . . 2_655 ?
C33 C33 C34 C29 -1.0 2_655 . . . ?
C33 C33 C34 C30 179.9 2_655 . . 2_655 ?
C33 C33 C34 C31 175.9 2_655 . . 2_655 ?
C33 C33 C34 C32 20.5(16) 2_655 . . 2_655 ?
C33 C33 C34 C34 -2.9 2_655 . . 2_655 ?
C33 C33 C34 C35 177.5 2_655 . . . ?
C33 C34 C35 C31 -2.53(14) . . . 2_655 ?
C33 C34 C35 C31 172.38(13) 2_655 . . 2_655 ?
C33 C34 C35 C32 -172.44(16) . . . 2_655 ?
C33 C34 C35 C32 2.48(13) 2_655 . . 2_655 ?
C34 C29 C30 C31 0.0 . . . . ?
C34 C29 C30 C33 2.36(10) . . . 2_655 ?
C34 C29 C30 C34 -1.5 . . . 2_655 ?
C34 C30 C31 C32 2.7 2_655 . . . ?
C34 C30 C31 C33 4.02(6) 2_655 . . 2_655 ?
C34 C30 C31 C35 -165.0(8) 2_655 . . 2_655 ?
C34 C31 C32 C29 -3(3) 2_655 . . 2_655 ?
C34 C31 C32 C33 7.1(2) 2_655 . . 2_655 ?
C34 C31 C32 C33 6.3(2) 2_655 . . . ?
C34 C31 C32 C35 -169.6(2) 2_655 . . 2_655 ?
C34 C32 C33 C29 -169(2) 2_655 . . 2_655 ?
C34 C32 C33 C30 -174.14(15) 2_655 . . 2_655 ?
C34 C32 C33 C31 9.5(2) 2_655 . . 2_655 ?
C34 C32 C33 C32 6.71(17) 2_655 . . 2_655 ?
C34 C32 C33 C33 5.10(16) 2_655 . . 2_655 ?
C34 C32 C33 C34 4.34(17) 2_655 . . . ?
C34 C33 C34 C29 1.9 2_655 . . . ?
C34 C33 C34 C30 -177.2 2_655 . . 2_655 ?
C34 C33 C34 C31 178.79(6) 2_655 . . 2_655 ?
C34 C33 C34 C32 23.4(17) 2_655 . . 2_655 ?
C34 C33 C34 C33 2.9 2_655 . . 2_655 ?
C34 C33 C34 C35 -179.6 2_655 . . . ?
C34 C34 C35 C31 -3.69(15) 2_655 . . 2_655 ?
C34 C34 C35 C32 -173.59(15) 2_655 . . 2_655 ?
C35 C31 C32 C29 167(3) 2_655 . . 2_655 ?
C35 C31 C32 C33 175.9 2_655 . . . ?
C35 C31 C32 C33 176.7 2_655 . . 2_655 ?
C35 C31 C32 C34 169.6(2) 2_655 . . 2_655 ?
C35 C32 C33 C29 -165(3) 2_655 . . 2_655 ?
C35 C32 C33 C30 -170.4(5) 2_655 . . 2_655 ?
C35 C32 C33 C31 13.3(5) 2_655 . . 2_655 ?
C35 C32 C33 C32 10.5(5) 2_655 . . 2_655 ?
C35 C32 C33 C33 8.9(5) 2_655 . . 2_655 ?
C35 C32 C33 C34 8.1(5) 2_655 . . . ?
C35 C32 C33 C34 3.8(4) 2_655 . . 2_655 ?
C25' C26' C27' C28' -3(3) . . . . ?
Cr1 N1 N2 C2 -173.39(18) . . . . ?
Cr1 N1 N2 K1 103.23(8) . . . . ?
K1 C1 C7 C8 -68.1(3) . . . . ?
K1 C1 C7 C9 52.6(3) . . . . ?
K1 C1 C7 C10 173.3(2) . . . . ?
K1 C1 N1 Cr1 -117.2(3) . . . . ?
K1 C1 N1 N2 71.46(17) . . . . ?
K1 C1 P1 C2 -61.25(11) . . . . ?
K1 C2 C3 C4 111.3(3) . . . . ?
K1 C2 C3 C5 -7.0(4) . . . . ?
K1 C2 C3 C6 -126.1(4) . . . . ?
K1 C2 N2 N1 -78.36(17) . . . . ?
K1 C2 P1 C1 65.01(11) . . . . ?
K1 N1 N2 C2 83.4(2) . . . . ?
K2 C11 C17 C18 172.99(19) . . . . ?
K2 C11 C17 C19 53.1(3) . . . . ?
K2 C11 C17 C20 -68.3(3) . . . . ?
K2 C11 N4 Cr1 -115.6(3) . . . . ?
K2 C11 N4 N3 71.67(16) . . . . ?
K2 C11 P2 C12 -62.55(10) . . . . ?
K2 C12 C13 C14 -120.6(3) . . . . ?
K2 C12 C13 C15 118.5(3) . . . . ?
K2 C12 C13 C16 -1.5(3) . . . . ?
K2 C12 N3 N4 -77.62(17) . . . . ?
K2 C12 P2 C11 65.53(10) . . . . ?
K2 N3 N4 C11 -81.15(18) . . . . ?
K2 N3 N4 Cr1 103.25(8) . . . . ?
N1 C1 C7 C8 -147.8(3) . . . . ?
N1 C1 C7 C9 -27.1(4) . . . . ?
N1 C1 C7 C10 93.6(3) . . . . ?
N1 C1 K1 C1 20.05(13) . . . 2_655 ?
N1 C1 K1 C2 64.55(17) . . . 2_655 ?
N1 C1 K1 C2 -74.17(17) . . . . ?
N1 C1 K1 N1 28.21(18) . . . 2_655 ?
N1 C1 K1 N2 55.32(16) . . . 2_655 ?
N1 C1 K1 N2 -37.45(14) . . . . ?
N1 C1 K1 O1 -173.36(18) . . . 2_655 ?
N1 C1 K1 O1 -120.2(3) . . . . ?
N1 C1 K1 O1' -173.36(18) . . . 2_655 ?
N1 C1 P1 C2 0.2(2) . . . . ?
N1 C1 P1 K1 61.47(18) . . . . ?
N1 Cr1 N1 C1 112.3(3) 2_655 . . . ?
N1 Cr1 N1 K1 0.0 2_655 . . . ?
N1 Cr1 N1 N2 -75.87(14) 2_655 . . . ?
N1 Cr1 N4 C11 -155.7(5) 2_655 . . . ?
N1 Cr1 N4 C11 -62.1(3) . . . . ?
N1 Cr1 N4 K2 -172.32(8) . . . . ?
N1 Cr1 N4 K2 94.1(6) 2_655 . . . ?
N1 Cr1 N4 N3 17.4(6) 2_655 . . . ?
N1 Cr1 N4 N3 111.05(15) . . . . ?
N1 K1 N1 C1 -147.1(2) 2_655 . . . ?
N1 K1 N1 Cr1 0.0 2_655 . . . ?
N1 K1 N1 N2 98.46(14) 2_655 . . . ?
N1 K1 N2 C2 179.48(18) 2_655 . . . ?
N1 K1 N2 C2 -112.6(2) . . . . ?
N1 K1 N2 N1 -67.96(14) 2_655 . . . ?
N1 K1 O1 C25 -107(2) 2_655 . . . ?
N1 K1 O1 C25 -31(2) . . . . ?
N1 K1 O1 C28 62.7(18) 2_655 . . . ?
N1 K1 O1 C28 138.6(18) . . . . ?
N1 K1 P1 C1 -30.31(12) . . . . ?
N1 K1 P1 C1 -34.04(12) 2_655 . . . ?
N1 K1 P1 C2 65.11(12) 2_655 . . . ?
N1 K1 P1 C2 68.84(12) . . . . ?
N2 C2 C3 C4 -173.8(3) . . . . ?
N2 C2 C3 C5 67.8(4) . . . . ?
N2 C2 C3 C6 -51.2(5) . . . . ?
N2 C2 K1 C1 -22.08(18) . . . 2_655 ?
N2 C2 K1 C1 73.61(17) . . . . ?
N2 C2 K1 C2 14.86(14) . . . 2_655 ?
N2 C2 K1 N1 -0.48(17) . . . 2_655 ?
N2 C2 K1 N1 37.98(14) . . . . ?
N2 C2 K1 N2 21.3(2) . . . 2_655 ?
N2 C2 K1 O1 159.65(18) . . . 2_655 ?
N2 C2 K1 O1 -123.92(18) . . . . ?
N2 C2 K1 O1' 159.65(18) . . . 2_655 ?
N2 C2 P1 C1 0.6(2) . . . . ?
N2 C2 P1 K1 -64.4(2) . . . . ?
N2 K1 N1 C1 -118.14(17) 2_655 . . . ?
N2 K1 N1 C1 114.4(2) . . . . ?
N2 K1 N1 Cr1 -98.46(14) . . . . ?
N2 K1 N1 Cr1 29.00(7) 2_655 . . . ?
N2 K1 N1 N2 127.47(12) 2_655 . . . ?
N2 K1 N2 C2 -159.5(2) 2_655 . . . ?
N2 K1 N2 N1 -46.96(10) 2_655 . . . ?
N2 K1 O1 C25 -137.3(19) 2_655 . . . ?
N2 K1 O1 C25 -25(2) . . . . ?
N2 K1 O1 C28 144.5(18) . . . . ?
N2 K1 O1 C28 32.2(18) 2_655 . . . ?
N2 K1 P1 C1 -68.02(12) . . . . ?
N2 K1 P1 C1 -6.53(12) 2_655 . . . ?
N2 K1 P1 C2 31.13(12) . . . . ?
N2 K1 P1 C2 92.62(12) 2_655 . . . ?
N3 C12 C13 C14 -45.2(4) . . . . ?
N3 C12 C13 C15 -166.1(3) . . . . ?
N3 C12 C13 C16 73.9(4) . . . . ?
N3 C12 K2 C11 73.47(17) . . . . ?
N3 C12 K2 C11 -22.13(18) . . . 2_655 ?
N3 C12 K2 C12 14.86(15) . . . 2_655 ?
N3 C12 K2 C16 78.1(2) . . . 2_655 ?
N3 C12 K2 N3 21.3(2) . . . 2_655 ?
N3 C12 K2 N4 37.73(14) . . . . ?
N3 C12 K2 N4 -0.30(17) . . . 2_655 ?
N3 C12 K2 O2 160.09(17) . . . . ?
N3 C12 K2 O2 -123.81(17) . . . 2_655 ?
N3 C12 K2 P2 -24.5(2) . . . 2_655 ?
N3 C12 P2 C11 1.4(2) . . . . ?
N3 C12 P2 K2 -64.16(19) . . . . ?
N3 K2 N3 C12 -159.6(2) 2_655 . . . ?
N3 K2 N3 N4 -46.53(10) 2_655 . . . ?
N3 K2 N4 C11 -117.46(18) 2_655 . . . ?
N3 K2 N4 C11 114.5(2) . . . . ?
N3 K2 N4 Cr1 28.83(7) 2_655 . . . ?
N3 K2 N4 Cr1 -99.20(14) . . . . ?
N3 K2 N4 N3 128.03(12) 2_655 . . . ?
N3 K2 O2 C21 67.0(3) . . . . ?
N3 K2 O2 C21 179.4(3) 2_655 . . . ?
N3 K2 O2 C24 -91.7(4) . . . . ?
N3 K2 O2 C24 20.7(5) 2_655 . . . ?
N3 K2 P2 C11 -5.72(12) 2_655 . . . ?
N3 K2 P2 C11 -67.52(12) . . . . ?
N3 K2 P2 C12 92.47(12) 2_655 . . . ?
N3 K2 P2 C12 30.67(12) . . . . ?
N4 C11 C17 C18 92.7(3) . . . . ?
N4 C11 C17 C19 -27.2(4) . . . . ?
N4 C11 C17 C20 -148.6(3) . . . . ?
N4 C11 K2 C11 20.50(13) . . . 2_655 ?
N4 C11 K2 C12 65.16(17) . . . 2_655 ?
N4 C11 K2 C12 -73.72(18) . . . . ?
N4 C11 K2 C16 109.16(17) . . . 2_655 ?
N4 C11 K2 N3 55.95(16) . . . 2_655 ?
N4 C11 K2 N3 -37.24(14) . . . . ?
N4 C11 K2 N4 28.89(18) . . . 2_655 ?
N4 C11 K2 O2 -171.85(17) . . . . ?
N4 C11 K2 O2 -121.2(3) . . . 2_655 ?
N4 C11 K2 P2 43.22(19) . . . 2_655 ?
N4 C11 P2 C12 -0.5(2) . . . . ?
N4 C11 P2 K2 62.10(17) . . . . ?
N4 Cr1 N1 C1 -153.9(5) 2_655 . . . ?
N4 Cr1 N1 C1 -60.0(3) . . . . ?
N4 Cr1 N1 K1 -172.32(8) . . . . ?
N4 Cr1 N1 K1 93.8(6) 2_655 . . . ?
N4 Cr1 N1 N2 111.81(15) . . . . ?
N4 Cr1 N1 N2 17.9(6) 2_655 . . . ?
N4 Cr1 N4 C11 110.2(3) 2_655 . . . ?
N4 Cr1 N4 K2 0.0 2_655 . . . ?
N4 Cr1 N4 N3 -76.63(13) 2_655 . . . ?
N4 K2 N3 C12 -113.0(2) . . . . ?
N4 K2 N3 C12 179.67(19) 2_655 . . . ?
N4 K2 N3 N4 -67.29(13) 2_655 . . . ?
N4 K2 N4 C11 -146.3(2) 2_655 . . . ?
N4 K2 N4 Cr1 0.0 2_655 . . . ?
N4 K2 N4 N3 99.20(14) 2_655 . . . ?
N4 K2 O2 C21 172.0(3) 2_655 . . . ?
N4 K2 O2 C21 97.3(3) . . . . ?
N4 K2 O2 C24 13.2(5) 2_655 . . . ?
N4 K2 O2 C24 -61.4(4) . . . . ?
N4 K2 P2 C11 -30.17(12) . . . . ?
N4 K2 P2 C11 -33.20(12) 2_655 . . . ?
N4 K2 P2 C12 64.99(12) 2_655 . . . ?
N4 K2 P2 C12 68.02(12) . . . . ?
O1 C25 C26 C27 -16(3) . . . . ?
O1 K1 N1 C1 124.4(3) . . . . ?
O1 K1 N1 C1 7.5(2) 2_655 . . . ?
O1 K1 N1 Cr1 -88.5(3) . . . . ?
O1 K1 N1 Cr1 154.64(12) 2_655 . . . ?
O1 K1 N1 N2 10.0(3) . . . . ?
O1 K1 N1 N2 -106.90(16) 2_655 . . . ?
O1 K1 N2 C2 72.5(2) . . . . ?
O1 K1 N2 C2 -23.9(2) 2_655 . . . ?
O1 K1 N2 N1 -174.98(15) . . . . ?
O1 K1 N2 N1 88.64(16) 2_655 . . . ?
O1 K1 O1 C25 94(2) 2_655 . . . ?
O1 K1 O1 C28 -96.7(19) 2_655 . . . ?
O1 K1 P1 C1 179.14(16) . . . . ?
O1 K1 P1 C1 123.13(14) 2_655 . . . ?
O1 K1 P1 C2 -81.71(16) . . . . ?
O1 K1 P1 C2 -137.73(15) 2_655 . . . ?
O2 C21 C22 C23 22.6(7) . . . . ?
O2 K2 N3 C12 -23.2(2) . . . . ?
O2 K2 N3 C12 73.1(2) 2_655 . . . ?
O2 K2 N3 N4 -173.86(12) 2_655 . . . ?
O2 K2 N3 N4 89.82(14) . . . . ?
O2 K2 N4 C11 9.18(19) . . . . ?
O2 K2 N4 C11 127.0(2) 2_655 . . . ?
O2 K2 N4 Cr1 155.47(10) . . . . ?
O2 K2 N4 Cr1 -86.8(2) 2_655 . . . ?
O2 K2 N4 N3 12.4(2) 2_655 . . . ?
O2 K2 N4 N3 -105.33(14) . . . . ?
O2 K2 O2 C21 -62.8(3) 2_655 . . . ?
O2 K2 O2 C24 138.5(5) 2_655 . . . ?
O2 K2 P2 C11 124.49(13) . . . . ?
O2 K2 P2 C11 178.78(14) 2_655 . . . ?
O2 K2 P2 C12 -83.03(14) 2_655 . . . ?
O2 K2 P2 C12 -137.32(13) . . . . ?
O1' K1 N1 C1 7.5(2) 2_655 . . . ?
O1' K1 N1 Cr1 154.64(12) 2_655 . . . ?
O1' K1 N1 N2 -106.90(16) 2_655 . . . ?
O1' K1 N2 C2 -23.9(2) 2_655 . . . ?
O1' K1 N2 N1 88.64(16) 2_655 . . . ?
O1' K1 O1 C25 94(2) 2_655 . . . ?
O1' K1 O1 C28 -96.7(19) 2_655 . . . ?
O1' K1 P1 C1 123.13(14) 2_655 . . . ?
O1' K1 P1 C2 -137.73(15) 2_655 . . . ?
P1 C1 C7 C8 36.4(4) . . . . ?
P1 C1 C7 C9 157.0(2) . . . . ?
P1 C1 C7 C10 -82.3(3) . . . . ?
P1 C1 K1 C1 138.40(13) . . . 2_655 ?
P1 C1 K1 C2 -177.10(10) . . . 2_655 ?
P1 C1 K1 C2 44.18(11) . . . . ?
P1 C1 K1 N1 146.56(11) . . . 2_655 ?
P1 C1 K1 N1 118.4(2) . . . . ?
P1 C1 K1 N2 80.90(13) . . . . ?
P1 C1 K1 N2 173.67(12) . . . 2_655 ?
P1 C1 K1 O1 -55.01(14) . . . 2_655 ?
P1 C1 K1 O1 -1.8(3) . . . . ?
P1 C1 K1 O1' -55.01(14) . . . 2_655 ?
P1 C1 N1 Cr1 170.37(19) . . . . ?
P1 C1 N1 K1 -72.43(16) . . . . ?
P1 C1 N1 N2 -1.0(3) . . . . ?
P1 C2 C3 C4 6.9(5) . . . . ?
P1 C2 C3 C5 -111.4(3) . . . . ?
P1 C2 C3 C6 129.5(4) . . . . ?
P1 C2 K1 C1 -140.04(10) . . . 2_655 ?
P1 C2 K1 C1 -44.35(10) . . . . ?
P1 C2 K1 C2 -103.11(10) . . . 2_655 ?
P1 C2 K1 N1 -118.45(10) . . . 2_655 ?
P1 C2 K1 N1 -79.98(12) . . . . ?
P1 C2 K1 N2 -96.67(11) . . . 2_655 ?
P1 C2 K1 N2 -118.0(2) . . . . ?
P1 C2 K1 O1 41.69(14) . . . 2_655 ?
P1 C2 K1 O1 118.11(14) . . . . ?
P1 C2 K1 O1' 41.69(14) . . . 2_655 ?
P1 C2 N2 K1 77.09(18) . . . . ?
P1 C2 N2 N1 -1.3(3) . . . . ?
P2 C11 C17 C18 -84.2(3) . . . . ?
P2 C11 C17 C19 155.9(2) . . . . ?
P2 C11 C17 C20 34.5(4) . . . . ?
P2 C11 K2 C11 139.02(13) . . . 2_655 ?
P2 C11 K2 C12 -176.32(10) . . . 2_655 ?
P2 C11 K2 C12 44.79(11) . . . . ?
P2 C11 K2 C16 -132.32(11) . . . 2_655 ?
P2 C11 K2 N3 174.46(12) . . . 2_655 ?
P2 C11 K2 N3 81.27(13) . . . . ?
P2 C11 K2 N4 147.41(11) . . . 2_655 ?
P2 C11 K2 N4 118.5(2) . . . . ?
P2 C11 K2 O2 -2.7(3) . . . 2_655 ?
P2 C11 K2 O2 -53.33(12) . . . . ?
P2 C11 K2 P2 161.74(6) . . . 2_655 ?
P2 C11 N4 Cr1 172.22(18) . . . . ?
P2 C11 N4 K2 -72.18(16) . . . . ?
P2 C11 N4 N3 -0.5(3) . . . . ?
P2 C12 C13 C14 136.7(3) . . . . ?
P2 C12 C13 C15 15.7(4) . . . . ?
P2 C12 C13 C16 -104.2(3) . . . . ?
P2 C12 K2 C11 -44.91(10) . . . . ?
P2 C12 K2 C11 -140.51(10) . . . 2_655 ?
P2 C12 K2 C12 -103.52(10) . . . 2_655 ?
P2 C12 K2 C16 -40.30(18) . . . 2_655 ?
P2 C12 K2 N3 -118.4(2) . . . . ?
P2 C12 K2 N3 -97.10(10) . . . 2_655 ?
P2 C12 K2 N4 -80.66(12) . . . . ?
P2 C12 K2 N4 -118.69(10) . . . 2_655 ?
P2 C12 K2 O2 41.70(12) . . . . ?
P2 C12 K2 O2 117.80(12) . . . 2_655 ?
P2 C12 K2 P2 -142.92(7) . . . 2_655 ?
P2 C12 N3 K2 75.68(17) . . . . ?
P2 C12 N3 N4 -1.9(3) . . . . ?
P2 K2 N3 C12 160.80(16) 2_655 . . . ?
P2 K2 N3 N4 -86.17(12) 2_655 . . . ?
P2 K2 N4 C11 -143.75(16) 2_655 . . . ?
P2 K2 N4 Cr1 2.54(9) 2_655 . . . ?
P2 K2 N4 N3 101.74(11) 2_655 . . . ?
P2 K2 O2 C21 -118.0(3) 2_655 . . . ?
P2 K2 O2 C24 83.3(4) 2_655 . . . ?
P2 K2 P2 C11 -31.91(11) 2_655 . . . ?
P2 K2 P2 C12 66.28(11) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_294
_database_code_depnum_ccdc_archive 'CCDC 1848498'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-05-27
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C144 H144 Cr2 K4 N16 O8 P8)'
_chemical_formula_sum            'C72 H72 Cr K2 N8 O4 P4'
_chemical_formula_weight         1367.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cr Cr 0.3209 0.6236 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.1285(18)
_cell_length_b                   16.1863(11)
_cell_length_c                   18.8547(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.428(6)
_cell_angle_gamma                90.00
_cell_volume                     7217.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.1560
_cell_measurement_theta_min      3.2720
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20006
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0251
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.8656
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   88.00   1.0000   57.8050
omega____ theta____ kappa____ phi______ frames
    -       15.5265  178.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   22.00   1.0000   57.8050
omega____ theta____ kappa____ phi______ frames
    -      -17.0890  -99.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -84.00    0.00   1.0000   57.8050
omega____ theta____ kappa____ phi______ frames
    -      -17.0890  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00   12.00   1.0000   57.8050
omega____ theta____ kappa____ phi______ frames
    -      -17.0890  -19.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00  -27.00   1.0000   57.8050
omega____ theta____ kappa____ phi______ frames
    -       15.5265  -77.0000  150.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0215296000
_diffrn_orient_matrix_UB_12      -0.0142338000
_diffrn_orient_matrix_UB_13      -0.0286476000
_diffrn_orient_matrix_UB_21      -0.0202012000
_diffrn_orient_matrix_UB_22      0.0043609000
_diffrn_orient_matrix_UB_23      0.0224177000
_diffrn_orient_matrix_UB_31      -0.0052879000
_diffrn_orient_matrix_UB_32      0.0412193000
_diffrn_orient_matrix_UB_33      -0.0122402000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  57.8050
_diffrn_standards_number         23877
_reflns_number_gt                3102
_reflns_number_total             6602
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6602
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1176P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2488
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34-C35
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
C29 \\sim C30 \\sim C31 \\sim C32: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9058(3) 0.4392(4) 0.6993(4) 0.096(2) Uani 1 1 d . . .
H1 H 0.9306 0.4837 0.7045 0.115 Uiso 1 1 calc R . .
C2 C 0.8536(4) 0.4485(5) 0.7185(4) 0.115(2) Uani 1 1 d . . .
H2 H 0.8441 0.4983 0.7378 0.138 Uiso 1 1 calc R . .
C3 C 0.8163(3) 0.3848(6) 0.7091(4) 0.113(3) Uani 1 1 d . . .
H3 H 0.7810 0.3909 0.7213 0.136 Uiso 1 1 calc R . .
C4 C 0.8308(3) 0.3120(5) 0.6818(4) 0.103(2) Uani 1 1 d . . .
H4 H 0.8051 0.2685 0.6753 0.123 Uiso 1 1 calc R . .
C5 C 0.8832(3) 0.3015(4) 0.6636(3) 0.0825(18) Uani 1 1 d . . .
H5 H 0.8923 0.2512 0.6450 0.099 Uiso 1 1 calc R . .
C6 C 0.9220(2) 0.3648(3) 0.6725(3) 0.0656(14) Uani 1 1 d . . .
C7 C 0.9774(2) 0.3539(3) 0.6536(3) 0.0623(13) Uani 1 1 d . . .
C8 C 1.0667(2) 0.3495(3) 0.6162(3) 0.0625(13) Uani 1 1 d . . .
C9 C 1.1199(3) 0.3579(4) 0.5916(3) 0.0757(16) Uani 1 1 d . . .
C10 C 1.1310(3) 0.4222(4) 0.5474(4) 0.108(2) Uani 1 1 d . . .
H10 H 1.1031 0.4618 0.5324 0.130 Uiso 1 1 calc R . .
C11 C 1.1808(5) 0.4290(6) 0.5256(6) 0.144(4) Uani 1 1 d . . .
H11 H 1.1862 0.4726 0.4957 0.172 Uiso 1 1 calc R . .
C12 C 1.2226(4) 0.3745(7) 0.5461(5) 0.138(4) Uani 1 1 d . . .
H12 H 1.2571 0.3823 0.5321 0.166 Uiso 1 1 calc R . .
C13 C 1.2151(3) 0.3075(6) 0.5874(5) 0.130(3) Uani 1 1 d . . .
H13 H 1.2429 0.2673 0.5992 0.156 Uiso 1 1 calc R . .
C14 C 1.1634(3) 0.3017(5) 0.6112(4) 0.106(2) Uani 1 1 d . . .
H14 H 1.1584 0.2582 0.6414 0.127 Uiso 1 1 calc R . .
C15 C 1.1194(2) 0.0923(3) 0.7268(3) 0.0657(14) Uani 1 1 d . . .
H15 H 1.1075 0.1445 0.7097 0.079 Uiso 1 1 calc R . .
C16 C 1.1731(3) 0.0825(4) 0.7670(3) 0.0838(17) Uani 1 1 d . . .
H16 H 1.1969 0.1281 0.7763 0.101 Uiso 1 1 calc R . .
C17 C 1.1922(3) 0.0062(5) 0.7935(3) 0.094(2) Uani 1 1 d . . .
H17 H 1.2287 -0.0004 0.8201 0.112 Uiso 1 1 calc R . .
C18 C 1.1558(3) -0.0600(4) 0.7796(4) 0.095(2) Uani 1 1 d . . .
H18 H 1.1677 -0.1118 0.7979 0.115 Uiso 1 1 calc R . .
C19 C 1.1018(3) -0.0506(4) 0.7387(3) 0.0819(17) Uani 1 1 d . . .
H19 H 1.0779 -0.0961 0.7294 0.098 Uiso 1 1 calc R . .
C20 C 1.0830(2) 0.0268(3) 0.7115(2) 0.0554(12) Uani 1 1 d . . .
C21 C 1.0258(2) 0.0358(3) 0.6661(2) 0.0518(12) Uani 1 1 d . . .
C22 C 0.9362(2) 0.0373(3) 0.5845(2) 0.0555(12) Uani 1 1 d . . .
C23 C 0.8825(2) 0.0313(3) 0.5312(3) 0.0616(13) Uani 1 1 d . . .
C24 C 0.8389(3) 0.0843(4) 0.5320(3) 0.0845(18) Uani 1 1 d . . .
H24 H 0.8426 0.1253 0.5672 0.101 Uiso 1 1 calc R . .
C25 C 0.7888(3) 0.0783(5) 0.4810(4) 0.107(2) Uani 1 1 d . . .
H25 H 0.7593 0.1150 0.4820 0.129 Uiso 1 1 calc R . .
C26 C 0.7831(3) 0.0176(6) 0.4289(4) 0.113(3) Uani 1 1 d . . .
H26 H 0.7497 0.0131 0.3947 0.135 Uiso 1 1 calc R . .
C27 C 0.8256(3) -0.0349(6) 0.4275(3) 0.117(3) Uani 1 1 d . . .
H27 H 0.8215 -0.0757 0.3921 0.140 Uiso 1 1 calc R . .
C28 C 0.8766(3) -0.0295(5) 0.4788(3) 0.098(2) Uani 1 1 d . . .
H28 H 0.9059 -0.0663 0.4773 0.117 Uiso 1 1 calc R . .
C29 C 0.8734(5) 0.3371(7) 0.4508(6) 0.210(4) Uani 1 1 d U . .
H29A H 0.8998 0.3829 0.4575 0.252 Uiso 1 1 calc R . .
H29B H 0.8559 0.3339 0.4928 0.252 Uiso 1 1 calc R . .
C30 C 0.8318(5) 0.3496(7) 0.3881(6) 0.215(3) Uani 1 1 d U . .
H30A H 0.8407 0.3980 0.3622 0.257 Uiso 1 1 calc R . .
H30B H 0.7951 0.3578 0.4008 0.257 Uiso 1 1 calc R . .
C31 C 0.8308(5) 0.2787(7) 0.3446(6) 0.201(3) Uani 1 1 d U . .
H31A H 0.8383 0.2936 0.2976 0.242 Uiso 1 1 calc R . .
H31B H 0.7941 0.2522 0.3377 0.242 Uiso 1 1 calc R . .
C32 C 0.8735(5) 0.2246(7) 0.3812(6) 0.188(3) Uani 1 1 d U . .
H32A H 0.8567 0.1737 0.3940 0.225 Uiso 1 1 calc R . .
H32B H 0.9000 0.2113 0.3503 0.225 Uiso 1 1 calc R . .
C33 C 1.0318(5) 0.3165(8) 0.3842(7) 0.201(3) Uani 1 1 d U . .
H33A H 1.0294 0.3667 0.4115 0.241 Uiso 1 1 calc R . .
H33B H 0.9940 0.3021 0.3589 0.241 Uiso 1 1 calc R . .
C34 C 1.0678(5) 0.3296(8) 0.3330(6) 0.202(3) Uani 1 1 d DU . .
H34A H 1.0484 0.3133 0.2850 0.243 Uiso 1 1 calc R . .
H34B H 1.0776 0.3877 0.3317 0.243 Uiso 1 1 calc R . .
C35 C 1.1181(5) 0.2811(7) 0.3548(6) 0.188(3) Uani 1 1 d DU . .
H35A H 1.1507 0.3159 0.3721 0.225 Uiso 1 1 calc R . .
H35B H 1.1255 0.2474 0.3151 0.225 Uiso 1 1 calc R . .
C36 C 1.1048(4) 0.2304(6) 0.4124(6) 0.172(3) Uani 1 1 d U . .
H36A H 1.1024 0.1729 0.3976 0.207 Uiso 1 1 calc R . .
H36B H 1.1346 0.2354 0.4551 0.207 Uiso 1 1 calc R . .
Cr1 Cr 1.0000 0.19508(6) 0.7500 0.0468(3) Uani 1 2 d S . .
K1 K 0.99405(6) 0.19961(7) 0.52516(6) 0.0761(4) Uani 1 1 d . . .
N1 N 1.00744(17) 0.2855(2) 0.6744(2) 0.0552(10) Uani 1 1 d . . .
N2 N 1.05772(17) 0.2818(2) 0.6529(2) 0.0585(10) Uani 1 1 d . . .
N3 N 0.99565(15) 0.1044(2) 0.67179(19) 0.0513(9) Uani 1 1 d . . .
N4 N 0.94456(16) 0.1056(2) 0.6256(2) 0.0536(10) Uani 1 1 d . . .
O1 O 1.0534(2) 0.2552(3) 0.4291(3) 0.1202(16) Uani 1 1 d . . .
O2 O 0.9013(2) 0.2652(3) 0.4434(3) 0.1214(16) Uani 1 1 d . . .
P1 P 1.01141(7) 0.42271(9) 0.60454(9) 0.0820(5) Uani 1 1 d . . .
P2 P 0.99230(6) -0.03329(9) 0.60078(8) 0.0691(5) Uani 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
C1 H1 0.9300 . ?
C1 C2 1.386(9) . ?
C1 C6 1.392(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(7) . ?
C6 C7 1.460(7) . ?
C7 N1 1.340(6) . ?
C7 P1 1.752(5) . ?
C8 C9 1.455(7) . ?
C8 K1 3.273(5) . ?
C8 N2 1.337(6) . ?
C8 P1 1.765(5) . ?
C9 C10 1.393(8) . ?
C9 C14 1.381(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.349(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.337(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(7) . ?
C15 C20 1.370(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(7) . ?
C20 C21 1.480(6) . ?
C21 N3 1.343(5) . ?
C21 P2 1.740(5) . ?
C22 C23 1.475(7) . ?
C22 K1 3.275(5) . ?
C22 N4 1.343(6) . ?
C22 P2 1.752(5) . ?
C23 C24 1.361(7) . ?
C23 C28 1.382(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.335(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.409(8) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.406(12) . ?
C29 O2 1.365(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.406(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.423(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 O2 1.393(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.436(12) . ?
C33 O1 1.341(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.434(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.448(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 O1 1.398(9) . ?
Cr1 N1 2.075(4) 2_756 ?
Cr1 N1 2.075(4) . ?
Cr1 N3 2.069(4) 2_756 ?
Cr1 N3 2.069(4) . ?
K1 N1 3.098(4) . ?
K1 N2 2.909(4) . ?
K1 N3 3.159(4) . ?
K1 N4 2.868(4) . ?
K1 O1 2.677(5) . ?
K1 O2 2.673(5) . ?
K1 P2 3.6476(18) 5_756 ?
N1 N2 1.355(5) . ?
N3 N4 1.361(5) . ?
P2 K1 3.6476(18) 5_756 ?

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
C2 C1 H1 119.2 . . ?
C2 C1 C6 121.6(7) . . ?
C6 C1 H1 119.2 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(8) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.1(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 121.9(5) . . ?
C5 C6 C1 117.1(6) . . ?
C5 C6 C7 121.0(5) . . ?
C6 C7 P1 126.9(4) . . ?
N1 C7 C6 119.8(4) . . ?
N1 C7 P1 113.4(4) . . ?
C9 C8 K1 108.5(3) . . ?
C9 C8 P1 126.3(4) . . ?
N2 C8 C9 119.0(5) . . ?
N2 C8 K1 62.5(2) . . ?
N2 C8 P1 114.7(4) . . ?
P1 C8 K1 96.8(2) . . ?
C10 C9 C8 123.0(6) . . ?
C14 C9 C8 121.8(6) . . ?
C14 C9 C10 115.2(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(8) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(9) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(9) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.3(8) . . ?
C14 C13 H13 121.3 . . ?
C9 C14 C13 123.0(7) . . ?
C9 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 H15 119.3 . . ?
C20 C15 H15 119.3 . . ?
C20 C15 C16 121.5(5) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(6) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.3(6) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 118.0(5) . . ?
C15 C20 C21 122.1(4) . . ?
C19 C20 C21 119.9(5) . . ?
C20 C21 P2 126.5(3) . . ?
N3 C21 C20 119.6(4) . . ?
N3 C21 P2 113.8(3) . . ?
C23 C22 K1 101.3(3) . . ?
C23 C22 P2 128.3(4) . . ?
N4 C22 C23 117.3(4) . . ?
N4 C22 K1 60.7(2) . . ?
N4 C22 P2 114.4(3) . . ?
P2 C22 K1 102.47(19) . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 C28 119.0(5) . . ?
C28 C23 C22 119.1(5) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(6) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.1(7) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 119.2(6) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
O2 C29 H29A 109.9 . . ?
O2 C29 H29B 109.9 . . ?
O2 C29 C30 108.7(9) . . ?
C29 C30 H30A 110.2 . . ?
C29 C30 H30B 110.2 . . ?
C29 C30 C31 107.4(10) . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
C30 C31 H31A 110.3 . . ?
C30 C31 H31B 110.3 . . ?
C30 C31 C32 107.0(9) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
O2 C32 C31 107.4(8) . . ?
O2 C32 H32A 110.2 . . ?
O2 C32 H32B 110.2 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O1 C33 H33A 109.9 . . ?
O1 C33 H33B 109.9 . . ?
O1 C33 C34 108.8(9) . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 C33 108.5(9) . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C34 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
C34 C35 C36 103.0(9) . . ?
H35A C35 H35B 109.1 . . ?
C36 C35 H35A 111.2 . . ?
C36 C35 H35B 111.2 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O1 C36 C35 110.1(8) . . ?
O1 C36 H36A 109.6 . . ?
O1 C36 H36B 109.6 . . ?
N1 Cr1 N1 90.3(2) . 2_756 ?
N3 Cr1 N1 90.57(15) . . ?
N3 Cr1 N1 172.28(15) 2_756 . ?
N3 Cr1 N1 172.28(15) . 2_756 ?
N3 Cr1 N1 90.57(15) 2_756 2_756 ?
N3 Cr1 N3 89.6(2) . 2_756 ?
C8 K1 C22 129.51(13) . . ?
C8 K1 P2 141.29(10) . 5_756 ?
C22 K1 P2 74.32(9) . 5_756 ?
N1 K1 C8 40.76(11) . . ?
N1 K1 C22 91.40(11) . . ?
N1 K1 N3 56.14(10) . . ?
N1 K1 P2 156.34(8) . 5_756 ?
N2 K1 C8 24.05(11) . . ?
N2 K1 C22 105.98(12) . . ?
N2 K1 N1 25.82(10) . . ?
N2 K1 N3 65.55(10) . . ?
N2 K1 P2 140.85(9) . 5_756 ?
N3 K1 C8 89.47(11) . . ?
N3 K1 C22 40.68(10) . . ?
N3 K1 P2 102.86(8) . 5_756 ?
N4 K1 C8 107.28(12) . . ?
N4 K1 C22 24.11(11) . . ?
N4 K1 N1 67.67(11) . . ?
N4 K1 N2 85.22(12) . . ?
N4 K1 N3 25.52(9) . . ?
N4 K1 P2 98.13(9) . 5_756 ?
O1 K1 C8 78.63(14) . . ?
O1 K1 C22 145.30(15) . . ?
O1 K1 N1 119.37(13) . . ?
O1 K1 N2 98.10(14) . . ?
O1 K1 N3 147.22(16) . . ?
O1 K1 N4 166.80(15) . . ?
O1 K1 P2 71.23(11) . 5_756 ?
O2 K1 C8 107.96(15) . . ?
O2 K1 C22 98.65(15) . . ?
O2 K1 N1 105.71(14) . . ?
O2 K1 N2 122.71(14) . . ?
O2 K1 N3 124.20(15) . . ?
O2 K1 N4 100.42(15) . . ?
O2 K1 O1 88.57(19) . . ?
O2 K1 P2 95.20(12) . 5_756 ?
C7 N1 Cr1 132.0(4) . . ?
C7 N1 K1 98.7(3) . . ?
C7 N1 N2 114.4(4) . . ?
Cr1 N1 K1 107.46(14) . . ?
N2 N1 Cr1 112.3(3) . . ?
N2 N1 K1 69.3(2) . . ?
C8 N2 K1 93.4(3) . . ?
C8 N2 N1 111.5(4) . . ?
N1 N2 K1 84.9(2) . . ?
C21 N3 Cr1 133.7(3) . . ?
C21 N3 K1 104.3(3) . . ?
C21 N3 N4 113.4(4) . . ?
Cr1 N3 K1 105.52(13) . . ?
N4 N3 Cr1 110.9(3) . . ?
N4 N3 K1 65.2(2) . . ?
C22 N4 K1 95.2(3) . . ?
C22 N4 N3 111.8(4) . . ?
N3 N4 K1 89.3(2) . . ?
C33 O1 C36 108.7(7) . . ?
C33 O1 K1 118.9(6) . . ?
C36 O1 K1 132.3(5) . . ?
C29 O2 C32 108.8(7) . . ?
C29 O2 K1 130.7(5) . . ?
C32 O2 K1 120.4(5) . . ?
C7 P1 C8 86.0(2) . . ?
C21 P2 C22 86.5(2) . . ?
C21 P2 K1 147.80(17) . 5_756 ?
C22 P2 K1 122.24(17) . 5_756 ?

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
C1 C2 C3 C4 0.9(12) . . . . ?
C1 C6 C7 N1 135.1(5) . . . . ?
C1 C6 C7 P1 -45.0(7) . . . . ?
C2 C1 C6 C5 2.1(9) . . . . ?
C2 C1 C6 C7 -178.7(6) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C3 C4 C5 C6 -0.1(10) . . . . ?
C4 C5 C6 C1 -1.0(9) . . . . ?
C4 C5 C6 C7 179.8(5) . . . . ?
C5 C6 C7 N1 -45.8(7) . . . . ?
C5 C6 C7 P1 134.2(5) . . . . ?
C6 C1 C2 C3 -2.1(11) . . . . ?
C6 C7 N1 Cr1 -15.2(7) . . . . ?
C6 C7 N1 K1 107.9(4) . . . . ?
C6 C7 N1 N2 179.1(4) . . . . ?
C6 C7 P1 C8 -179.8(5) . . . . ?
C7 N1 N2 C8 1.3(6) . . . . ?
C7 N1 N2 K1 -90.4(4) . . . . ?
C8 C9 C10 C11 179.6(7) . . . . ?
C8 C9 C14 C13 179.0(6) . . . . ?
C8 K1 N1 C7 77.3(3) . . . . ?
C8 K1 N1 Cr1 -143.4(3) . . . . ?
C8 K1 N1 N2 -35.6(2) . . . . ?
C8 K1 N2 N1 111.3(4) . . . . ?
C8 K1 N3 C21 -115.3(3) . . . . ?
C8 K1 N3 Cr1 28.89(16) . . . . ?
C8 K1 N3 N4 135.2(2) . . . . ?
C8 K1 N4 C22 -159.4(3) . . . . ?
C8 K1 N4 N3 -47.6(3) . . . . ?
C8 K1 O1 C33 -88.5(8) . . . . ?
C8 K1 O1 C36 94.4(8) . . . . ?
C8 K1 O2 C29 -23.0(10) . . . . ?
C8 K1 O2 C32 156.5(7) . . . . ?
C9 C8 K1 C22 127.4(4) . . . . ?
C9 C8 K1 N1 152.1(5) . . . . ?
C9 C8 K1 N2 113.7(5) . . . . ?
C9 C8 K1 N3 119.5(4) . . . . ?
C9 C8 K1 N4 138.1(4) . . . . ?
C9 C8 K1 O1 -29.7(4) . . . . ?
C9 C8 K1 O2 -114.4(4) . . . . ?
C9 C8 K1 P2 9.4(5) . . . 5_756 ?
C9 C8 N2 K1 -96.9(4) . . . . ?
C9 C8 N2 N1 177.2(4) . . . . ?
C9 C8 P1 C7 -177.7(5) . . . . ?
C9 C10 C11 C12 -0.7(14) . . . . ?
C10 C9 C14 C13 -1.2(10) . . . . ?
C10 C11 C12 C13 3.1(16) . . . . ?
C11 C12 C13 C14 -4.3(14) . . . . ?
C12 C13 C14 C9 3.4(12) . . . . ?
C14 C9 C10 C11 -0.2(10) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C15 C20 C21 N3 -37.6(7) . . . . ?
C15 C20 C21 P2 139.6(4) . . . . ?
C16 C15 C20 C19 0.9(8) . . . . ?
C16 C15 C20 C21 -177.7(5) . . . . ?
C16 C17 C18 C19 1.3(10) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C18 C19 C20 C15 -0.4(8) . . . . ?
C18 C19 C20 C21 178.2(5) . . . . ?
C19 C20 C21 N3 143.8(5) . . . . ?
C19 C20 C21 P2 -39.0(6) . . . . ?
C20 C15 C16 C17 -0.3(9) . . . . ?
C20 C21 N3 Cr1 -19.4(7) . . . . ?
C20 C21 N3 K1 109.4(4) . . . . ?
C20 C21 N3 N4 178.2(4) . . . . ?
C20 C21 P2 C22 -178.0(4) . . . . ?
C20 C21 P2 K1 -22.9(6) . . . 5_756 ?
C21 N3 N4 C22 -0.3(5) . . . . ?
C21 N3 N4 K1 -95.5(3) . . . . ?
C22 C23 C24 C25 179.4(5) . . . . ?
C22 C23 C28 C27 -179.5(6) . . . . ?
C22 K1 N1 C7 -121.6(3) . . . . ?
C22 K1 N1 Cr1 17.70(17) . . . . ?
C22 K1 N1 N2 125.6(2) . . . . ?
C22 K1 N2 C8 -169.1(3) . . . . ?
C22 K1 N2 N1 -57.8(3) . . . . ?
C22 K1 N3 C21 74.0(3) . . . . ?
C22 K1 N3 Cr1 -141.8(2) . . . . ?
C22 K1 N3 N4 -35.6(2) . . . . ?
C22 K1 N4 N3 111.8(4) . . . . ?
C22 K1 O1 C33 123.3(8) . . . . ?
C22 K1 O1 C36 -53.7(9) . . . . ?
C22 K1 O2 C29 113.5(10) . . . . ?
C22 K1 O2 C32 -67.0(7) . . . . ?
C23 C22 K1 C8 140.9(3) . . . . ?
C23 C22 K1 N1 125.0(3) . . . . ?
C23 C22 K1 N2 146.6(3) . . . . ?
C23 C22 K1 N3 152.9(4) . . . . ?
C23 C22 K1 N4 115.1(5) . . . . ?
C23 C22 K1 O1 -81.2(4) . . . . ?
C23 C22 K1 O2 18.9(3) . . . . ?
C23 C22 K1 P2 -74.1(3) . . . 5_756 ?
C23 C22 N4 K1 -87.9(4) . . . . ?
C23 C22 N4 N3 -179.2(4) . . . . ?
C23 C22 P2 C21 179.3(4) . . . . ?
C23 C22 P2 K1 14.7(5) . . . 5_756 ?
C23 C24 C25 C26 0.2(10) . . . . ?
C24 C23 C28 C27 0.0(9) . . . . ?
C24 C25 C26 C27 -0.2(11) . . . . ?
C25 C26 C27 C28 0.1(12) . . . . ?
C26 C27 C28 C23 0.0(11) . . . . ?
C28 C23 C24 C25 -0.1(9) . . . . ?
C29 C30 C31 C32 -1.6(17) . . . . ?
C30 C29 O2 C32 -8.1(16) . . . . ?
C30 C29 O2 K1 171.5(8) . . . . ?
C30 C31 C32 O2 -3.2(16) . . . . ?
C31 C32 O2 C29 7.0(15) . . . . ?
C31 C32 O2 K1 -172.6(8) . . . . ?
C33 C34 C35 C36 9.1(15) . . . . ?
C34 C33 O1 C36 3.8(14) . . . . ?
C34 C33 O1 K1 -173.9(8) . . . . ?
C34 C35 C36 O1 -7.0(13) . . . . ?
C35 C36 O1 C33 2.2(13) . . . . ?
C35 C36 O1 K1 179.4(6) . . . . ?
Cr1 N1 N2 C8 -167.3(3) . . . . ?
Cr1 N1 N2 K1 101.0(2) . . . . ?
Cr1 N3 N4 C22 -166.7(3) . . . . ?
Cr1 N3 N4 K1 97.99(19) . . . . ?
K1 C8 C9 C10 105.6(6) . . . . ?
K1 C8 C9 C14 -74.5(6) . . . . ?
K1 C8 N2 N1 -85.8(3) . . . . ?
K1 C8 P1 C7 63.4(2) . . . . ?
K1 C22 C23 C24 -74.5(5) . . . . ?
K1 C22 C23 C28 105.0(5) . . . . ?
K1 C22 N4 N3 -91.3(3) . . . . ?
K1 C22 P2 C21 63.80(19) . . . . ?
K1 C22 P2 K1 -100.82(15) . . . 5_756 ?
K1 N1 N2 C8 91.7(4) . . . . ?
K1 N3 N4 C22 95.3(3) . . . . ?
N1 C7 P1 C8 0.2(4) . . . . ?
N1 Cr1 N1 C7 -47.6(4) 2_756 . . . ?
N1 Cr1 N1 K1 -167.4(2) 2_756 . . . ?
N1 Cr1 N1 N2 118.3(3) 2_756 . . . ?
N1 Cr1 N3 C21 -139.8(10) 2_756 . . . ?
N1 Cr1 N3 C21 123.6(4) . . . . ?
N1 Cr1 N3 K1 -4.76(15) . . . . ?
N1 Cr1 N3 K1 91.8(10) 2_756 . . . ?
N1 Cr1 N3 N4 22.9(12) 2_756 . . . ?
N1 Cr1 N3 N4 -73.7(3) . . . . ?
N1 K1 N2 C8 -111.3(4) . . . . ?
N1 K1 N3 C21 -140.4(3) . . . . ?
N1 K1 N3 Cr1 3.84(12) . . . . ?
N1 K1 N3 N4 110.1(3) . . . . ?
N1 K1 N4 C22 -169.3(3) . . . . ?
N1 K1 N4 N3 -57.5(2) . . . . ?
N1 K1 O1 C33 -87.1(8) . . . . ?
N1 K1 O1 C36 95.8(8) . . . . ?
N1 K1 O2 C29 19.6(10) . . . . ?
N1 K1 O2 C32 -160.9(7) . . . . ?
N2 C8 C9 C10 173.9(5) . . . . ?
N2 C8 C9 C14 -6.3(8) . . . . ?
N2 C8 K1 C22 13.7(4) . . . . ?
N2 C8 K1 N1 38.4(3) . . . . ?
N2 C8 K1 N3 5.8(3) . . . . ?
N2 C8 K1 N4 24.4(3) . . . . ?
N2 C8 K1 O1 -143.4(3) . . . . ?
N2 C8 K1 O2 131.9(3) . . . . ?
N2 C8 K1 P2 -104.3(3) . . . 5_756 ?
N2 C8 P1 C7 0.5(4) . . . . ?
N2 K1 N1 C7 112.9(4) . . . . ?
N2 K1 N1 Cr1 -107.9(3) . . . . ?
N2 K1 N3 C21 -112.7(3) . . . . ?
N2 K1 N3 Cr1 31.51(13) . . . . ?
N2 K1 N3 N4 137.8(3) . . . . ?
N2 K1 N4 C22 -149.7(3) . . . . ?
N2 K1 N4 N3 -37.9(2) . . . . ?
N2 K1 O1 C33 -102.7(8) . . . . ?
N2 K1 O1 C36 80.2(8) . . . . ?
N2 K1 O2 C29 -1.9(10) . . . . ?
N2 K1 O2 C32 177.6(7) . . . . ?
N3 C21 P2 C22 -0.7(4) . . . . ?
N3 C21 P2 K1 154.4(2) . . . 5_756 ?
N3 Cr1 N1 C7 124.7(4) . . . . ?
N3 Cr1 N1 C7 -144.2(10) 2_756 . . . ?
N3 Cr1 N1 K1 4.91(16) . . . . ?
N3 Cr1 N1 K1 96.0(10) 2_756 . . . ?
N3 Cr1 N1 N2 21.7(12) 2_756 . . . ?
N3 Cr1 N1 N2 -69.3(3) . . . . ?
N3 Cr1 N3 C21 -48.7(4) 2_756 . . . ?
N3 Cr1 N3 K1 -177.0(2) 2_756 . . . ?
N3 Cr1 N3 N4 114.0(3) 2_756 . . . ?
N3 K1 N1 C7 -143.1(3) . . . . ?
N3 K1 N1 Cr1 -3.87(12) . . . . ?
N3 K1 N1 N2 104.0(3) . . . . ?
N3 K1 N2 C8 -173.6(3) . . . . ?
N3 K1 N2 N1 -62.3(2) . . . . ?
N3 K1 N4 C22 -111.8(4) . . . . ?
N3 K1 O1 C33 -159.3(8) . . . . ?
N3 K1 O1 C36 23.7(9) . . . . ?
N3 K1 O2 C29 79.0(10) . . . . ?
N3 K1 O2 C32 -101.5(7) . . . . ?
N4 C22 C23 C24 -11.7(7) . . . . ?
N4 C22 C23 C28 167.7(5) . . . . ?
N4 C22 K1 C8 25.8(3) . . . . ?
N4 C22 K1 N1 9.9(3) . . . . ?
N4 C22 K1 N2 31.5(3) . . . . ?
N4 C22 K1 N3 37.8(2) . . . . ?
N4 C22 K1 O1 163.7(3) . . . . ?
N4 C22 K1 O2 -96.2(3) . . . . ?
N4 C22 K1 P2 170.8(3) . . . 5_756 ?
N4 C22 P2 C21 0.5(4) . . . . ?
N4 C22 P2 K1 -164.1(3) . . . 5_756 ?
N4 K1 N1 C7 -117.2(3) . . . . ?
N4 K1 N1 Cr1 22.07(14) . . . . ?
N4 K1 N1 N2 129.9(3) . . . . ?
N4 K1 N2 C8 -156.7(3) . . . . ?
N4 K1 N2 N1 -45.4(2) . . . . ?
N4 K1 N3 C21 109.5(4) . . . . ?
N4 K1 N3 Cr1 -106.3(3) . . . . ?
N4 K1 O1 C33 153.5(8) . . . . ?
N4 K1 O1 C36 -23.6(12) . . . . ?
N4 K1 O2 C29 89.1(10) . . . . ?
N4 K1 O2 C32 -91.4(7) . . . . ?
O1 C33 C34 C35 -8.4(17) . . . . ?
O1 K1 N1 C7 75.2(4) . . . . ?
O1 K1 N1 Cr1 -145.52(19) . . . . ?
O1 K1 N1 N2 -37.6(3) . . . . ?
O1 K1 N2 C8 36.2(3) . . . . ?
O1 K1 N2 N1 147.5(3) . . . . ?
O1 K1 N3 C21 -47.6(4) . . . . ?
O1 K1 N3 Cr1 96.6(3) . . . . ?
O1 K1 N3 N4 -157.1(3) . . . . ?
O1 K1 N4 C22 -44.4(8) . . . . ?
O1 K1 N4 N3 67.4(7) . . . . ?
O1 K1 O2 C29 -100.6(10) . . . . ?
O1 K1 O2 C32 78.9(7) . . . . ?
O2 C29 C30 C31 5.9(17) . . . . ?
O2 K1 N1 C7 -22.2(3) . . . . ?
O2 K1 N1 Cr1 117.10(18) . . . . ?
O2 K1 N1 N2 -135.0(3) . . . . ?
O2 K1 N2 C8 -57.4(3) . . . . ?
O2 K1 N2 N1 54.0(3) . . . . ?
O2 K1 N3 C21 133.2(3) . . . . ?
O2 K1 N3 Cr1 -82.6(2) . . . . ?
O2 K1 N3 N4 23.6(3) . . . . ?
O2 K1 N4 C22 87.9(3) . . . . ?
O2 K1 N4 N3 -160.3(2) . . . . ?
O2 K1 O1 C33 20.1(8) . . . . ?
O2 K1 O1 C36 -156.9(8) . . . . ?
P1 C7 N1 Cr1 164.8(2) . . . . ?
P1 C7 N1 K1 -72.0(3) . . . . ?
P1 C7 N1 N2 -0.9(5) . . . . ?
P1 C8 C9 C10 -8.0(8) . . . . ?
P1 C8 C9 C14 171.8(5) . . . . ?
P1 C8 K1 C22 -100.7(2) . . . . ?
P1 C8 K1 N1 -75.9(2) . . . . ?
P1 C8 K1 N2 -114.3(4) . . . . ?
P1 C8 K1 N3 -108.5(2) . . . . ?
P1 C8 K1 N4 -89.9(2) . . . . ?
P1 C8 K1 O1 102.2(2) . . . . ?
P1 C8 K1 O2 17.5(2) . . . . ?
P1 C8 K1 P2 141.37(14) . . . 5_756 ?
P1 C8 N2 K1 84.8(3) . . . . ?
P1 C8 N2 N1 -1.1(5) . . . . ?
P2 C21 N3 Cr1 163.1(2) . . . . ?
P2 C21 N3 K1 -68.2(3) . . . . ?
P2 C21 N3 N4 0.7(5) . . . . ?
P2 C22 C23 C24 169.5(4) . . . . ?
P2 C22 C23 C28 -11.0(7) . . . . ?
P2 C22 K1 C8 -85.3(2) . . . . ?
P2 C22 K1 N1 -101.2(2) . . . . ?
P2 C22 K1 N2 -79.6(2) . . . . ?
P2 C22 K1 N3 -73.3(2) . . . . ?
P2 C22 K1 N4 -111.1(3) . . . . ?
P2 C22 K1 O1 52.6(4) . . . . ?
P2 C22 K1 O2 152.7(2) . . . . ?
P2 C22 K1 P2 59.64(18) . . . 5_756 ?
P2 C22 N4 K1 91.0(3) . . . . ?
P2 C22 N4 N3 -0.3(5) . . . . ?
P2 K1 N1 C7 -173.4(3) 5_756 . . . ?
P2 K1 N1 Cr1 -34.1(3) 5_756 . . . ?
P2 K1 N1 N2 73.7(3) 5_756 . . . ?
P2 K1 N2 C8 106.3(3) 5_756 . . . ?
P2 K1 N2 N1 -142.4(2) 5_756 . . . ?
P2 K1 N3 C21 27.7(3) 5_756 . . . ?
P2 K1 N3 Cr1 171.86(11) 5_756 . . . ?
P2 K1 N3 N4 -81.9(2) 5_756 . . . ?
P2 K1 N4 C22 -9.0(3) 5_756 . . . ?
P2 K1 N4 N3 102.9(2) 5_756 . . . ?
P2 K1 O1 C33 116.1(8) 5_756 . . . ?
P2 K1 O1 C36 -60.9(8) 5_756 . . . ?
P2 K1 O2 C29 -171.6(10) 5_756 . . . ?
P2 K1 O2 C32 7.9(7) 5_756 . . . ?

