# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1196
_database_code_depnum_ccdc_archive 'CCDC 1860867'
loop_
_audit_author_name
_audit_author_address
'Jianhao Yin'
;Peking University
China
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C26 H40 Cl Cr P'
_chemical_formula_sum            'C26 H40 Cl Cr P'
_chemical_formula_weight         471.03
_chemical_oxdiff_formula         'Cr C H P N Cl'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Cr 0.32644 0.61635 10.64060 7.35370 3.32400 1.49220 6.10380 0.39200 20.26260
98.73990 1.18320000172
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.0749(4)
_cell_length_b                   11.1730(3)
_cell_length_c                   11.5235(3)
_cell_angle_alpha                75.066(2)
_cell_angle_beta                 72.107(3)
_cell_angle_gamma                73.390(3)
_cell_volume                     1277.56(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    179.97(10)
_cell_measurement_theta_max      30.5520
_cell_measurement_theta_min      3.9500
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.2244
_exptl_crystal_description       block
_exptl_crystal_F_000             505.2842
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22696
_diffrn_reflns_theta_full        27.4806
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.68
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  31.00   0.50    1.23    --   -1.60 -82.00   0.00  128
  2  ω      6.00  31.00   0.50    1.23    --   -1.60 -82.00  30.00   50
  3  ω    -33.00  30.00   0.50    1.23    --    1.90 -77.00 -90.00  126
  4  ω    -23.00  34.00   0.50    1.23    --    1.90 -82.00  60.00  114
  5  ω    -20.00  26.00   0.50    1.23    --    1.90 -19.00  90.00   92
  6  ω    -32.00  31.00   0.50    1.23    --    1.90 -82.00-150.00  126
  7  ω    -16.00  52.00   0.50    1.23    --    1.90  38.00  30.00  136
  8  ω     65.00  90.00   0.50    1.23    --    1.90  38.00  30.00   50
  9  ω    -81.00 -56.00   0.50    1.23    --    1.90 -19.00  90.00   50
;
_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      0.0079109000
_diffrn_orient_matrix_UB_12      -0.0640290000
_diffrn_orient_matrix_UB_13      -0.0045948000
_diffrn_orient_matrix_UB_21      0.0685776000
_diffrn_orient_matrix_UB_22      -0.0072314000
_diffrn_orient_matrix_UB_23      -0.0182516000
_diffrn_orient_matrix_UB_31      0.0022346000
_diffrn_orient_matrix_UB_32      -0.0198635000
_diffrn_orient_matrix_UB_33      0.0630853000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                5204
_reflns_number_total             5836
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.6553
_refine_diff_density_min         -0.6080
_refine_diff_density_rms         0.0719
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             5.5413
_refine_ls_goodness_of_fit_ref   1.0321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    59
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.0321
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+1.2827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1225
_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.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C19(H19a,H19b), C21(H21a,H21b), C23(H23a,H23b), C25(H25a,H25b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C18(H18a,H18b,
 H18c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C26(H26a,
 H26b,H26c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Cr1 Cr 0.27069(3) 0.17871(3) 0.74093(3) 0.02398(11) Uani 1.000000 .
Cl1 Cl 0.35042(9) -0.03161(6) 0.81014(8) 0.0606(2) Uani 1.000000 .
P1 P 0.34040(5) 0.28832(5) 0.85697(4) 0.02081(12) Uani 1.000000 .
C1 C 0.29275(19) 0.46235(18) 0.81650(18) 0.0235(4) Uani 1.000000 .
C2 C 0.2713(2) 0.5343(2) 0.9077(2) 0.0296(4) Uani 1.000000 .
H2 H 0.2830(2) 0.4923(2) 0.9857(2) 0.0355(5) Uiso 1.000000 R
C3 C 0.2330(2) 0.6660(2) 0.8846(2) 0.0347(5) Uani 1.000000 .
H3 H 0.2195(2) 0.7113(2) 0.9465(2) 0.0416(6) Uiso 1.000000 R
C4 C 0.2153(2) 0.7289(2) 0.7699(2) 0.0368(5) Uani 1.000000 .
H4 H 0.1894(2) 0.8171(2) 0.7538(2) 0.0441(6) Uiso 1.000000 R
C5 C 0.2360(2) 0.6606(2) 0.6783(2) 0.0329(5) Uani 1.000000 .
H5 H 0.2240(2) 0.7044(2) 0.6008(2) 0.0395(6) Uiso 1.000000 R
C6 C 0.27449(19) 0.52722(19) 0.69846(18) 0.0244(4) Uani 1.000000 .
C7 C 0.2988(2) 0.4658(2) 0.58713(18) 0.0273(4) Uani 1.000000 .
H7a H 0.2701(2) 0.5319(2) 0.52176(18) 0.0327(5) Uiso 1.000000 R
H7b H 0.3922(2) 0.4364(2) 0.55767(18) 0.0327(5) Uiso 1.000000 R
C8 C 0.23747(18) 0.35649(18) 0.60215(17) 0.0216(4) Uani 1.000000 .
C9 C 0.10997(19) 0.3400(2) 0.67654(18) 0.0253(4) Uani 1.000000 .
C10 C 0.0918(2) 0.2271(2) 0.6577(2) 0.0322(5) Uani 1.000000 .
C11 C 0.2069(2) 0.1730(2) 0.5721(2) 0.0314(5) Uani 1.000000 .
C12 C 0.2947(2) 0.2558(2) 0.53328(18) 0.0263(4) Uani 1.000000 .
C13 C 0.5872(2) 0.2792(4) 0.6991(3) 0.0537(8) Uani 1.000000 .
H13a H 0.5579(18) 0.237(2) 0.6538(4) 0.0806(12) Uiso 1.000000 GR
H13b H 0.567(2) 0.3693(4) 0.6690(6) 0.0806(12) Uiso 1.000000 GR
H13c H 0.6796(3) 0.250(2) 0.6880(4) 0.0806(12) Uiso 1.000000 GR
C14 C 0.5189(2) 0.2506(2) 0.8370(2) 0.0313(4) Uani 1.000000 .
H14 H 0.5456(2) 0.1587(2) 0.8651(2) 0.0376(5) Uiso 1.000000 R
C15 C 0.5643(2) 0.3151(3) 0.9129(3) 0.0438(6) Uani 1.000000 .
H15a H 0.5395(19) 0.4057(3) 0.8882(14) 0.0658(9) Uiso 1.000000 GR
H15b H 0.5247(17) 0.2910(17) 0.9995(3) 0.0658(9) Uiso 1.000000 GR
H15c H 0.6573(3) 0.2891(16) 0.8985(16) 0.0658(9) Uiso 1.000000 GR
C16 C 0.3287(3) 0.1082(2) 1.0728(2) 0.0410(6) Uani 1.000000 .
H16a H 0.3205(18) 0.0569(3) 1.0216(12) 0.0615(8) Uiso 1.000000 GR
H16b H 0.4191(6) 0.0971(4) 1.0688(18) 0.0615(8) Uiso 1.000000 GR
H16c H 0.2825(13) 0.0827(6) 1.1571(7) 0.0615(8) Uiso 1.000000 GR
C17 C 0.2714(2) 0.2483(2) 1.02652(18) 0.0279(4) Uani 1.000000 .
H17 H 0.2958(2) 0.3011(2) 1.06774(18) 0.0335(5) Uiso 1.000000 R
C18 C 0.1229(2) 0.2762(3) 1.0546(2) 0.0396(5) Uani 1.000000 .
H18a H 0.0901(3) 0.3647(5) 1.0255(17) 0.0594(8) Uiso 1.000000 GR
H18b H 0.0982(2) 0.2259(15) 1.0135(16) 0.0594(8) Uiso 1.000000 GR
H18c H 0.0873(3) 0.2554(18) 1.1426(3) 0.0594(8) Uiso 1.000000 GR
C19 C 0.4237(2) 0.2403(2) 0.4382(2) 0.0364(5) Uani 1.000000 .
H19a H 0.4850(2) 0.2671(2) 0.4652(2) 0.0437(6) Uiso 1.000000 R
H19b H 0.4572(2) 0.1510(2) 0.4332(2) 0.0437(6) Uiso 1.000000 R
C20 C 0.4147(2) 0.3165(3) 0.3096(2) 0.0449(6) Uani 1.000000 .
H20a H 0.5003(3) 0.3080(17) 0.2544(6) 0.0673(9) Uiso 1.000000 GR
H20b H 0.3607(18) 0.2850(14) 0.2790(9) 0.0673(9) Uiso 1.000000 GR
H20c H 0.378(2) 0.4044(4) 0.3146(4) 0.0673(9) Uiso 1.000000 GR
C21 C 0.0082(2) 0.4334(2) 0.7498(2) 0.0341(5) Uani 1.000000 .
H21a H -0.0567(2) 0.3903(2) 0.8089(2) 0.0409(6) Uiso 1.000000 R
H21b H 0.0489(2) 0.4645(2) 0.7961(2) 0.0409(6) Uiso 1.000000 R
C22 C -0.0584(3) 0.5455(3) 0.6671(3) 0.0602(9) Uani 1.000000 .
H22a H 0.0056(5) 0.5881(15) 0.6080(16) 0.0903(13) Uiso 1.000000 GR
H22b H -0.102(2) 0.5156(4) 0.6240(19) 0.0903(13) Uiso 1.000000 GR
H22c H -0.1205(19) 0.6037(13) 0.7171(4) 0.0903(13) Uiso 1.000000 GR
C23 C 0.2246(3) 0.0535(3) 0.5251(3) 0.0507(7) Uani 1.000000 .
H23a H 0.3168(3) 0.0164(3) 0.4986(3) 0.0609(8) Uiso 1.000000 R
H23b H 0.1855(3) -0.0075(3) 0.5922(3) 0.0609(8) Uiso 1.000000 R
C24 C 0.1634(4) 0.0785(3) 0.4174(3) 0.0695(11) Uani 1.000000 .
H24a H 0.202(2) 0.138(2) 0.3504(11) 0.1042(16) Uiso 1.000000 GR
H24b H 0.178(3) 0.0003(6) 0.3900(18) 0.1042(16) Uiso 1.000000 GR
H24c H 0.0716(6) 0.113(3) 0.4439(8) 0.1042(16) Uiso 1.000000 GR
C25 C -0.0296(3) 0.1750(3) 0.7165(3) 0.0532(7) Uani 1.000000 .
H25a H -0.1050(3) 0.2457(3) 0.7199(3) 0.0639(9) Uiso 1.000000 R
H25b H -0.0348(3) 0.1230(3) 0.6633(3) 0.0639(9) Uiso 1.000000 R
C26 C -0.0369(3) 0.0959(3) 0.8464(3) 0.0615(8) Uani 1.000000 .
H26a H 0.0363(14) 0.0246(14) 0.8443(5) 0.0922(13) Uiso 1.000000 GR
H26b H -0.036(3) 0.1472(8) 0.9011(6) 0.0922(13) Uiso 1.000000 GR
H26c H -0.1161(13) 0.066(2) 0.8760(10) 0.0922(13) Uiso 1.000000 GR


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
Cr1 Cl1 2.2844(7) . ?
Cr1 P1 2.4296(6) . ?
Cr1 C8 2.2237(19) . ?
Cr1 C9 2.292(2) . ?
Cr1 C10 2.329(2) . ?
Cr1 C11 2.286(2) . ?
Cr1 C12 2.2839(19) . ?
P1 C1 1.837(2) . ?
P1 C14 1.853(2) . ?
P1 C17 1.852(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.412(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(3) . ?
C6 C7 1.525(3) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.508(3) . ?
C8 C9 1.444(3) . ?
C8 C12 1.428(3) . ?
C9 C10 1.412(3) . ?
C9 C21 1.506(3) . ?
C10 C11 1.435(3) . ?
C10 C25 1.513(3) . ?
C11 C12 1.428(3) . ?
C11 C23 1.507(3) . ?
C12 C19 1.505(3) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C13 C14 1.529(3) . ?
C14 H14 0.9800 . ?
C14 C15 1.529(3) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C16 C17 1.532(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.529(3) . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C20 1.524(3) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C22 1.520(4) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C23 C24 1.518(4) . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C25 C26 1.521(5) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 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
P1 Cr1 Cl1 104.03(2) . . ?
C8 Cr1 Cl1 156.73(6) . . ?
C8 Cr1 P1 90.33(5) . . ?
C9 Cr1 Cl1 150.68(6) . . ?
C9 Cr1 P1 99.35(5) . . ?
C9 Cr1 C8 37.26(7) . . ?
C10 Cr1 Cl1 116.47(6) . . ?
C10 Cr1 P1 133.31(6) . . ?
C10 Cr1 C8 60.85(7) . . ?
C10 Cr1 C9 35.56(8) . . ?
C11 Cr1 Cl1 102.19(6) . . ?
C11 Cr1 P1 151.40(6) . . ?
C11 Cr1 C8 61.22(7) . . ?
C11 Cr1 C9 60.40(8) . . ?
C11 Cr1 C10 36.21(8) . . ?
C12 Cr1 Cl1 120.11(6) . . ?
C12 Cr1 P1 117.61(6) . . ?
C12 Cr1 C8 36.91(7) . . ?
C12 Cr1 C9 61.17(7) . . ?
C12 Cr1 C10 60.53(8) . . ?
C12 Cr1 C11 36.41(8) . . ?
C1 P1 Cr1 113.64(6) . . ?
C14 P1 Cr1 114.15(7) . . ?
C14 P1 C1 105.41(10) . . ?
C17 P1 Cr1 112.48(7) . . ?
C17 P1 C1 105.51(9) . . ?
C17 P1 C14 104.80(10) . . ?
C2 C1 P1 118.63(15) . . ?
C6 C1 P1 122.92(15) . . ?
C6 C1 C2 118.44(18) . . ?
H2 C2 C1 119.04(12) . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 H2 119.04(13) . . ?
H3 C3 C2 120.21(13) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.21(13) . . ?
H4 C4 C3 120.13(13) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.13(13) . . ?
H5 C5 C4 118.90(13) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.90(13) . . ?
C5 C6 C1 118.10(19) . . ?
C7 C6 C1 125.70(18) . . ?
C7 C6 C5 116.14(18) . . ?
H7a C7 C6 107.48(11) . . ?
H7b C7 C6 107.48(11) . . ?
H7b C7 H7a 107.0 . . ?
C8 C7 C6 119.36(16) . . ?
C8 C7 H7a 107.48(10) . . ?
C8 C7 H7b 107.48(11) . . ?
C7 C8 Cr1 122.52(13) . . ?
C9 C8 Cr1 73.96(11) . . ?
C9 C8 C7 127.57(18) . . ?
C12 C8 Cr1 73.84(11) . . ?
C12 C8 C7 123.88(18) . . ?
C12 C8 C9 108.32(17) . . ?
C8 C9 Cr1 68.78(11) . . ?
C10 C9 Cr1 73.65(13) . . ?
C10 C9 C8 107.80(18) . . ?
C21 C9 Cr1 128.22(14) . . ?
C21 C9 C8 126.32(19) . . ?
C21 C9 C10 125.55(19) . . ?
C9 C10 Cr1 70.80(12) . . ?
C11 C10 Cr1 70.25(12) . . ?
C11 C10 C9 108.01(19) . . ?
C25 C10 Cr1 125.42(17) . . ?
C25 C10 C9 125.4(2) . . ?
C25 C10 C11 126.6(2) . . ?
C10 C11 Cr1 73.54(12) . . ?
C12 C11 Cr1 71.72(11) . . ?
C12 C11 C10 108.64(18) . . ?
C23 C11 Cr1 124.39(17) . . ?
C23 C11 C10 124.5(2) . . ?
C23 C11 C12 126.7(2) . . ?
C8 C12 Cr1 69.25(10) . . ?
C11 C12 Cr1 71.87(11) . . ?
C11 C12 C8 107.07(18) . . ?
C19 C12 Cr1 123.86(14) . . ?
C19 C12 C8 126.3(2) . . ?
C19 C12 C11 126.7(2) . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C14 C13 H13a 109.5 . . ?
C14 C13 H13b 109.5 . . ?
C14 C13 H13c 109.5 . . ?
C13 C14 P1 109.58(15) . . ?
H14 C14 P1 106.94(7) . . ?
H14 C14 C13 106.94(16) . . ?
C15 C14 P1 114.92(16) . . ?
C15 C14 C13 111.1(2) . . ?
C15 C14 H14 106.94(14) . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C17 C16 H16a 109.5 . . ?
C17 C16 H16b 109.5 . . ?
C17 C16 H16c 109.5 . . ?
C16 C17 P1 109.02(15) . . ?
H17 C17 P1 108.88(7) . . ?
H17 C17 C16 108.88(13) . . ?
C18 C17 P1 109.57(15) . . ?
C18 C17 C16 111.6(2) . . ?
C18 C17 H17 108.88(13) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C12 108.98(12) . . ?
H19b C19 C12 108.98(13) . . ?
H19b C19 H19a 107.8 . . ?
C20 C19 C12 113.00(19) . . ?
C20 C19 H19a 108.98(15) . . ?
C20 C19 H19b 108.98(15) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C9 109.17(12) . . ?
H21b C21 C9 109.17(11) . . ?
H21b C21 H21a 107.9 . . ?
C22 C21 C9 112.2(2) . . ?
C22 C21 H21a 109.17(17) . . ?
C22 C21 H21b 109.17(17) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 C11 109.16(16) . . ?
H23b C23 C11 109.16(15) . . ?
H23b C23 H23a 107.9 . . ?
C24 C23 C11 112.2(2) . . ?
C24 C23 H23a 109.2(2) . . ?
C24 C23 H23b 109.16(18) . . ?
H24a C24 C23 109.5 . . ?
H24b C24 C23 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C23 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25a C25 C10 108.49(17) . . ?
H25b C25 C10 108.49(14) . . ?
H25b C25 H25a 107.5 . . ?
C26 C25 C10 115.1(2) . . ?
C26 C25 H25a 108.49(19) . . ?
C26 C25 H25b 108.49(17) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?

_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 1.370
_oxdiff_exptl_absorpt_empirical_full_min 0.714
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1907375'
loop_
_audit_author_name
_audit_author_address
LCrN
;Peking University
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H47 Cr N P, C4 H10 O'
_chemical_formula_sum            'C49 H57 Cr N O P'
_chemical_formula_weight         758.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Cr N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6433(2)
_cell_length_b                   14.5073(4)
_cell_length_c                   15.3365(4)
_cell_angle_alpha                66.709(2)
_cell_angle_beta                 70.729(2)
_cell_angle_gamma                85.951(2)
_cell_volume                     2240.74(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17874
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.5450
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79154
_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            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40018
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.473
_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 0.997
_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    -16.00  30.00   0.50    5.00    --   -1.70 -82.00  30.00   92
  2  ω    -30.00  23.00   0.50    5.00    --   -1.70 -82.00-120.00  106
  3  ω    -33.00  31.00   0.50    5.00    --   -1.70 -82.00-180.00  128
  4  ω    -45.00  24.00   0.50    5.00    --   -1.70 -77.00  90.00  138
  5  ω    -80.00  25.00   0.50    5.00    --    1.90 -19.00  90.00  210
  6  ω     10.00  86.00   0.50    5.00    --    1.90  38.00  30.00  152
  7  ω      9.00  34.00   0.50    5.00    --    1.90 -82.00 -30.00   50
  8  ω    -83.00 -58.00   0.50    5.00    --    1.90 -38.00 -90.00   50
;
_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      -0.0080351000
_diffrn_orient_matrix_UB_12      -0.0425949000
_diffrn_orient_matrix_UB_13      0.0456142000
_diffrn_orient_matrix_UB_21      0.0173449000
_diffrn_orient_matrix_UB_22      -0.0313382000
_diffrn_orient_matrix_UB_23      -0.0272131000
_diffrn_orient_matrix_UB_31      0.0618008000
_diffrn_orient_matrix_UB_32      0.0071147000
_diffrn_orient_matrix_UB_33      -0.0048412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                8802
_reflns_number_total             10238
_reflns_odcompleteness_completeness 99.68
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²+1.3991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1718
_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.a Ternary CH refined with riding coordinates:
 C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C25(H25a,H25b), C27(H27a,H27b), C29(H29a,H29b), C31(H31a,H31b),
 C47(H47a,H47b), C48(H48a,H48b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.d Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C32(H32a,H32b,
 H32c), C46(H46a,H46b,H46c), C49(H49a,H49b,H49c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.19771(3) 0.33623(2) 0.31817(2) 0.02161(11) Uani 1 1 d . . . . .
P1 P 0.41569(4) 0.32071(4) 0.28782(4) 0.02363(13) Uani 1 1 d . . . . .
N1 N 0.19950(15) 0.48223(13) 0.24945(13) 0.0252(3) Uani 1 1 d . . . . .
C1 C 0.47389(18) 0.24730(16) 0.21062(16) 0.0284(4) Uani 1 1 d . . . . .
C2 C 0.5798(2) 0.28182(18) 0.12677(18) 0.0352(5) Uani 1 1 d . . . . .
H2 H 0.621900 0.341202 0.111895 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6233(2) 0.2292(2) 0.0653(2) 0.0483(6) Uani 1 1 d . . . . .
H3 H 0.693938 0.253091 0.009873 0.058 Uiso 1 1 calc R . . . .
C4 C 0.5607(3) 0.1408(2) 0.0873(3) 0.0553(8) Uani 1 1 d . . . . .
H4 H 0.588513 0.105516 0.046021 0.066 Uiso 1 1 calc R . . . .
C5 C 0.4559(2) 0.1049(2) 0.1713(2) 0.0467(6) Uani 1 1 d . . . . .
H5 H 0.415285 0.044847 0.186037 0.056 Uiso 1 1 calc R . . . .
C6 C 0.41052(19) 0.15682(16) 0.23381(18) 0.0326(5) Uani 1 1 d . . . . .
C7 C 0.29906(19) 0.11169(15) 0.32639(18) 0.0319(4) Uani 1 1 d . . . . .
H7A H 0.324377 0.093422 0.385009 0.038 Uiso 1 1 calc R . . . .
H7B H 0.271633 0.049889 0.326770 0.038 Uiso 1 1 calc R . . . .
C8 C 0.19040(17) 0.17516(14) 0.33897(15) 0.0249(4) Uani 1 1 d . . . . .
C9 C 0.13431(17) 0.22998(14) 0.26491(15) 0.0245(4) Uani 1 1 d . . . . .
C10 C 0.03050(17) 0.27226(15) 0.31223(15) 0.0255(4) Uani 1 1 d . . . . .
C11 C 0.02093(18) 0.24216(16) 0.41569(15) 0.0275(4) Uani 1 1 d . . . . .
C12 C 0.11915(18) 0.18126(15) 0.43245(15) 0.0273(4) Uani 1 1 d . . . . .
C13 C 0.51864(17) 0.43369(15) 0.22138(15) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.6172(2) 0.44534(17) 0.24999(16) 0.0314(4) Uani 1 1 d . . . . .
H14 H 0.629760 0.395541 0.306342 0.038 Uiso 1 1 calc R . . . .
C15 C 0.6965(2) 0.5312(2) 0.19436(19) 0.0410(5) Uani 1 1 d . . . . .
H15 H 0.762050 0.538823 0.213395 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6775(2) 0.60554(19) 0.11050(19) 0.0422(6) Uani 1 1 d . . . . .
H16 H 0.730638 0.662906 0.073166 0.051 Uiso 1 1 calc R . . . .
C17 C 0.5797(2) 0.59452(18) 0.08217(18) 0.0386(5) Uani 1 1 d . . . . .
H17 H 0.567322 0.644623 0.025891 0.046 Uiso 1 1 calc R . . . .
C18 C 0.49993(19) 0.50913(17) 0.13729(17) 0.0320(4) Uani 1 1 d . . . . .
H18 H 0.434148 0.502252 0.118165 0.038 Uiso 1 1 calc R . . . .
C19 C 0.45401(18) 0.25119(16) 0.40246(16) 0.0293(4) Uani 1 1 d . . . . .
C20 C 0.4060(2) 0.2807(2) 0.48247(18) 0.0382(5) Uani 1 1 d . . . . .
H20 H 0.359778 0.336544 0.475139 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4261(3) 0.2277(2) 0.5732(2) 0.0508(7) Uani 1 1 d . . . . .
H21 H 0.394024 0.248397 0.626163 0.061 Uiso 1 1 calc R . . . .
C22 C 0.4938(3) 0.1443(2) 0.5847(2) 0.0572(8) Uani 1 1 d . . . . .
H22 H 0.506706 0.108193 0.645619 0.069 Uiso 1 1 calc R . . . .
C23 C 0.5426(3) 0.1143(2) 0.5053(3) 0.0542(8) Uani 1 1 d . . . . .
H23 H 0.588163 0.058029 0.513202 0.065 Uiso 1 1 calc R . . . .
C24 C 0.5238(2) 0.16794(18) 0.4136(2) 0.0386(5) Uani 1 1 d . . . . .
H24 H 0.557668 0.148210 0.360217 0.046 Uiso 1 1 calc R . . . .
C25 C -0.05963(19) 0.33100(17) 0.26384(17) 0.0317(4) Uani 1 1 d . . . . .
H25A H -0.015940 0.378485 0.196449 0.038 Uiso 1 1 calc R . . . .
H25B H -0.105410 0.368959 0.302185 0.038 Uiso 1 1 calc R . . . .
C26 C -0.1485(2) 0.2616(2) 0.2584(2) 0.0401(5) Uani 1 1 d . . . . .
H26A H -0.103718 0.226352 0.217779 0.060 Uiso 1 1 calc GR . . . .
H26B H -0.206091 0.301126 0.229136 0.060 Uiso 1 1 calc GR . . . .
H26C H -0.191082 0.213978 0.324957 0.060 Uiso 1 1 calc GR . . . .
C27 C -0.0796(2) 0.26589(19) 0.49384(18) 0.0369(5) Uani 1 1 d . . . . .
H27A H -0.103092 0.333464 0.462854 0.044 Uiso 1 1 calc R . . . .
H27B H -0.049059 0.264405 0.546018 0.044 Uiso 1 1 calc R . . . .
C28 C -0.1915(3) 0.1929(3) 0.5416(2) 0.0614(9) Uani 1 1 d . . . . .
H28A H -0.224451 0.196157 0.490771 0.092 Uiso 1 1 calc GR . . . .
H28B H -0.251715 0.210523 0.591613 0.092 Uiso 1 1 calc GR . . . .
H28C H -0.168972 0.125786 0.572427 0.092 Uiso 1 1 calc GR . . . .
C29 C 0.1406(2) 0.12721(18) 0.53203(17) 0.0358(5) Uani 1 1 d . . . . .
H29A H 0.104296 0.162923 0.575195 0.043 Uiso 1 1 calc R . . . .
H29B H 0.227608 0.127850 0.520742 0.043 Uiso 1 1 calc R . . . .
C30 C 0.0866(3) 0.0183(2) 0.5852(2) 0.0557(8) Uani 1 1 d . . . . .
H30A H 0.123389 -0.017785 0.543358 0.084 Uiso 1 1 calc GR . . . .
H30B H 0.000143 0.017268 0.597847 0.084 Uiso 1 1 calc GR . . . .
H30C H 0.102291 -0.013075 0.647852 0.084 Uiso 1 1 calc GR . . . .
C31 C 0.1762(2) 0.24019(16) 0.15730(16) 0.0297(4) Uani 1 1 d . . . . .
H31A H 0.263701 0.256032 0.128678 0.036 Uiso 1 1 calc R . . . .
H31B H 0.137893 0.295959 0.119344 0.036 Uiso 1 1 calc R . . . .
C32 C 0.1468(3) 0.1457(2) 0.1458(2) 0.0438(6) Uani 1 1 d . . . . .
H32A H 0.174129 0.157318 0.075829 0.066 Uiso 1 1 calc GR . . . .
H32B H 0.060291 0.129632 0.173745 0.066 Uiso 1 1 calc GR . . . .
H32C H 0.187380 0.090780 0.180705 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.20596(19) 0.48638(16) 0.40921(16) 0.0294(4) Uani 1 1 d . . . . .
C34 C 0.3181(2) 0.54284(19) 0.36255(19) 0.0364(5) Uani 1 1 d . . . . .
H34 H 0.352784 0.567912 0.292909 0.044 Uiso 1 1 calc R . . . .
C35 C 0.3784(2) 0.5620(2) 0.4192(2) 0.0475(6) Uani 1 1 d . . . . .
H35 H 0.452817 0.599640 0.386824 0.057 Uiso 1 1 calc R . . . .
C36 C 0.3288(3) 0.5257(3) 0.5227(2) 0.0523(7) Uani 1 1 d . . . . .
H36 H 0.370242 0.537941 0.559985 0.063 Uiso 1 1 calc R . . . .
C37 C 0.2174(2) 0.4711(2) 0.5705(2) 0.0465(6) Uani 1 1 d . . . . .
H37 H 0.183352 0.446910 0.640099 0.056 Uiso 1 1 calc R . . . .
C38 C 0.1557(2) 0.45200(19) 0.51453(18) 0.0359(5) Uani 1 1 d . . . . .
H38 H 0.080164 0.415977 0.547449 0.043 Uiso 1 1 calc R . . . .
C39 C 0.14545(18) 0.53733(15) 0.17879(15) 0.0257(4) Uani 1 1 d . . . . .
C40 C 0.0626(2) 0.60964(17) 0.19157(19) 0.0354(5) Uani 1 1 d . . . . .
H40 H 0.042228 0.622055 0.249697 0.042 Uiso 1 1 calc R . . . .
C41 C 0.0105(2) 0.6630(2) 0.1179(2) 0.0496(7) Uani 1 1 d . . . . .
H41 H -0.044849 0.710280 0.127961 0.060 Uiso 1 1 calc R . . . .
C42 C 0.0391(3) 0.6474(2) 0.0307(2) 0.0525(7) Uani 1 1 d . . . . .
H42 H 0.003649 0.683602 -0.017898 0.063 Uiso 1 1 calc R . . . .
C43 C 0.1214(2) 0.5768(2) 0.01640(18) 0.0423(6) Uani 1 1 d . . . . .
H43 H 0.140939 0.565439 -0.042259 0.051 Uiso 1 1 calc R . . . .
C44 C 0.1749(2) 0.52291(17) 0.08810(16) 0.0313(4) Uani 1 1 d . . . . .
H44 H 0.231008 0.476606 0.076543 0.038 Uiso 1 1 calc R . . . .
C45 C 0.14259(18) 0.46028(16) 0.35269(15) 0.0266(4) Uani 1 1 d . . . . .
H45 H 0.054309 0.466706 0.373339 0.032 Uiso 1 1 calc R . . . .
O1 O 0.3700(5) 0.8556(3) 0.1678(3) 0.1217(14) Uani 1 1 d . . . . .
C46 C 0.5821(8) 0.8639(5) 0.1195(6) 0.147(3) Uani 1 1 d . . . . .
H46A H 0.590108 0.900263 0.049954 0.221 Uiso 1 1 calc GR . . . .
H46B H 0.649206 0.822131 0.124780 0.221 Uiso 1 1 calc GR . . . .
H46C H 0.582022 0.910693 0.149694 0.221 Uiso 1 1 calc GR . . . .
C47 C 0.4659(8) 0.8002(5) 0.1724(5) 0.126(2) Uani 1 1 d . . . . .
H47A H 0.466307 0.752762 0.142066 0.151 Uiso 1 1 calc R . . . .
H47B H 0.459049 0.762100 0.242234 0.151 Uiso 1 1 calc R . . . .
C48 C 0.2571(7) 0.7972(4) 0.2060(4) 0.122(2) Uani 1 1 d . . . . .
H48A H 0.242069 0.753656 0.276123 0.146 Uiso 1 1 calc R . . . .
H48B H 0.263107 0.754801 0.169264 0.146 Uiso 1 1 calc R . . . .
C49 C 0.1520(11) 0.8619(5) 0.1969(7) 0.191(5) Uani 1 1 d . . . . .
H49A H 0.158166 0.895007 0.127387 0.287 Uiso 1 1 calc GR . . . .
H49B H 0.153568 0.911343 0.223571 0.287 Uiso 1 1 calc GR . . . .
H49C H 0.076828 0.820762 0.233923 0.287 Uiso 1 1 calc GR . . . .


_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
Cr1 P1 2.4354(5) . ?
Cr1 N1 1.9555(17) . ?
Cr1 C8 2.234(2) . ?
Cr1 C9 2.2677(19) . ?
Cr1 C10 2.2580(19) . ?
Cr1 C11 2.2552(19) . ?
Cr1 C12 2.254(2) . ?
Cr1 C45 2.073(2) . ?
P1 C1 1.833(2) . ?
P1 C13 1.820(2) . ?
P1 C19 1.833(2) . ?
N1 C39 1.380(3) . ?
N1 C45 1.409(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.385(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.396(3) . ?
C6 C7 1.516(3) . ?
C7 C8 1.517(3) . ?
C8 C9 1.432(3) . ?
C8 C12 1.434(3) . ?
C9 C10 1.426(3) . ?
C9 C31 1.506(3) . ?
C10 C11 1.436(3) . ?
C10 C25 1.505(3) . ?
C11 C12 1.423(3) . ?
C11 C27 1.506(3) . ?
C12 C29 1.512(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.394(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.386(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.388(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.392(3) . ?
C20 C21 1.388(3) . ?
C21 C22 1.381(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.394(4) . ?
C25 C26 1.536(3) . ?
C27 C28 1.519(3) . ?
C29 C30 1.530(3) . ?
C31 C32 1.524(3) . ?
C33 C34 1.399(3) . ?
C33 C38 1.407(3) . ?
C33 C45 1.470(3) . ?
C34 C35 1.395(3) . ?
C35 C36 1.382(4) . ?
C36 C37 1.380(4) . ?
C37 C38 1.397(3) . ?
C39 C40 1.402(3) . ?
C39 C44 1.415(3) . ?
C40 C41 1.392(4) . ?
C41 C42 1.373(5) . ?
C42 C43 1.384(4) . ?
C43 C44 1.383(3) . ?
O1 C47 1.334(8) . ?
O1 C48 1.430(8) . ?
C46 C47 1.484(9) . ?
C48 C49 1.498(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 P1 98.89(5) . . ?
N1 Cr1 C8 157.33(7) . . ?
N1 Cr1 C9 121.58(7) . . ?
N1 Cr1 C10 105.98(7) . . ?
N1 Cr1 C11 121.01(7) . . ?
N1 Cr1 C12 156.24(8) . . ?
N1 Cr1 C45 40.82(7) . . ?
C8 Cr1 P1 85.51(5) . . ?
C8 Cr1 C9 37.09(7) . . ?
C8 Cr1 C10 61.63(7) . . ?
C8 Cr1 C11 61.86(7) . . ?
C8 Cr1 C12 37.27(7) . . ?
C9 Cr1 P1 107.11(5) . . ?
C10 Cr1 P1 143.55(6) . . ?
C10 Cr1 C9 36.72(7) . . ?
C11 Cr1 P1 138.88(6) . . ?
C11 Cr1 C9 61.81(7) . . ?
C11 Cr1 C10 37.12(7) . . ?
C12 Cr1 P1 102.13(5) . . ?
C12 Cr1 C9 61.95(7) . . ?
C12 Cr1 C10 61.66(7) . . ?
C12 Cr1 C11 36.81(7) . . ?
C45 Cr1 P1 110.69(6) . . ?
C45 Cr1 C8 156.03(8) . . ?
C45 Cr1 C9 140.29(8) . . ?
C45 Cr1 C10 105.54(8) . . ?
C45 Cr1 C11 95.41(8) . . ?
C45 Cr1 C12 119.49(8) . . ?
C1 P1 Cr1 109.83(7) . . ?
C13 P1 Cr1 119.37(7) . . ?
C13 P1 C1 103.40(9) . . ?
C13 P1 C19 104.80(9) . . ?
C19 P1 Cr1 113.59(7) . . ?
C19 P1 C1 104.41(10) . . ?
C39 N1 Cr1 129.06(13) . . ?
C39 N1 C45 122.05(17) . . ?
C45 N1 Cr1 74.06(11) . . ?
C2 C1 P1 120.30(17) . . ?
C2 C1 C6 119.4(2) . . ?
C6 C1 P1 120.25(16) . . ?
C3 C2 C1 121.3(2) . . ?
C4 C3 C2 119.4(2) . . ?
C3 C4 C5 119.9(2) . . ?
C4 C5 C6 121.5(2) . . ?
C1 C6 C7 122.5(2) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C7 119.0(2) . . ?
C6 C7 C8 117.98(17) . . ?
C7 C8 Cr1 125.76(13) . . ?
C9 C8 Cr1 72.74(11) . . ?
C9 C8 C7 126.94(19) . . ?
C9 C8 C12 108.57(17) . . ?
C12 C8 Cr1 72.12(11) . . ?
C12 C8 C7 124.22(18) . . ?
C8 C9 Cr1 70.16(11) . . ?
C8 C9 C31 126.44(18) . . ?
C10 C9 Cr1 71.27(11) . . ?
C10 C9 C8 107.27(17) . . ?
C10 C9 C31 126.29(18) . . ?
C31 C9 Cr1 124.34(13) . . ?
C9 C10 Cr1 72.01(11) . . ?
C9 C10 C11 108.53(17) . . ?
C9 C10 C25 125.42(19) . . ?
C11 C10 Cr1 71.34(11) . . ?
C11 C10 C25 125.86(19) . . ?
C25 C10 Cr1 126.50(14) . . ?
C10 C11 Cr1 71.55(11) . . ?
C10 C11 C27 125.8(2) . . ?
C12 C11 Cr1 71.54(11) . . ?
C12 C11 C10 107.91(18) . . ?
C12 C11 C27 126.2(2) . . ?
C27 C11 Cr1 125.25(15) . . ?
C8 C12 Cr1 70.61(11) . . ?
C8 C12 C29 125.84(19) . . ?
C11 C12 Cr1 71.66(11) . . ?
C11 C12 C8 107.70(18) . . ?
C11 C12 C29 126.4(2) . . ?
C29 C12 Cr1 126.03(14) . . ?
C14 C13 P1 122.20(16) . . ?
C18 C13 P1 118.23(16) . . ?
C18 C13 C14 119.53(19) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 119.9(2) . . ?
C17 C16 C15 120.1(2) . . ?
C16 C17 C18 120.4(2) . . ?
C17 C18 C13 119.9(2) . . ?
C20 C19 P1 117.96(17) . . ?
C20 C19 C24 119.4(2) . . ?
C24 C19 P1 122.60(19) . . ?
C21 C20 C19 120.8(3) . . ?
C22 C21 C20 119.8(3) . . ?
C21 C22 C23 120.0(2) . . ?
C22 C23 C24 120.4(3) . . ?
C19 C24 C23 119.7(3) . . ?
C10 C25 C26 111.59(18) . . ?
C11 C27 C28 113.0(2) . . ?
C12 C29 C30 112.3(2) . . ?
C9 C31 C32 113.39(18) . . ?
C34 C33 C38 117.5(2) . . ?
C34 C33 C45 122.4(2) . . ?
C38 C33 C45 120.0(2) . . ?
C35 C34 C33 120.8(2) . . ?
C36 C35 C34 120.8(2) . . ?
C37 C36 C35 119.5(2) . . ?
C36 C37 C38 120.2(2) . . ?
C37 C38 C33 121.1(2) . . ?
N1 C39 C40 122.9(2) . . ?
N1 C39 C44 119.77(19) . . ?
C40 C39 C44 117.4(2) . . ?
C41 C40 C39 120.5(2) . . ?
C42 C41 C40 121.4(2) . . ?
C41 C42 C43 118.9(2) . . ?
C44 C43 C42 120.9(2) . . ?
C43 C44 C39 120.8(2) . . ?
N1 C45 Cr1 65.11(10) . . ?
N1 C45 C33 120.54(18) . . ?
C33 C45 Cr1 117.03(14) . . ?
C47 O1 C48 113.5(5) . . ?
O1 C47 C46 111.4(6) . . ?
O1 C48 C49 112.1(6) . . ?

_platon_squeeze_details          
;

;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 256 15 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.497
####################################################################### 
# 
# 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_2343
_database_code_depnum_ccdc_archive 'CCDC 1903190'
loop_
_audit_author_name
_audit_author_address
'Jianhao Yin'
;Peking University
China
;
_audit_update_record             
;
2019-03-14 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 Cl Cr P'
_chemical_formula_sum            'C32 H48 Cl Cr P'
_chemical_formula_weight         551.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr C H P Cl'
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'
Cl Cl 0.1484 0.1585 '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'
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                   20.2829(4)
_cell_length_b                   9.1944(2)
_cell_length_c                   16.1826(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.695(2)
_cell_angle_gamma                90
_cell_volume                     2974.78(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23927
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.7310
_cell_measurement_theta_min      3.8010
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52584
_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    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62546
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.654
_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 0.996
_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    -18.00   8.00   0.50    1.50    --   -1.70 -82.00 -60.00   52
  2  ω    -10.00  16.00   0.50    1.50    --   -1.70 -82.00 -30.00   52
  3  ω     16.00  88.00   0.50    1.50    --   -1.70  57.00 120.00  144
  4  ω    -31.00  -5.00   0.50    1.50    --   -1.70 -82.00 120.00   52
  5  ω    -41.00 -15.00   0.50    1.50    --    1.90 -37.00 120.00   52
  6  ω     15.00  41.00   0.50    1.50    --    1.90  37.00 150.00   52
  7  ω    -16.00  34.00   0.50    1.50    --    1.90 -82.00  30.00  100
  8  ω     27.00  84.00   0.50    1.50    --    1.90  37.00-150.00  114
  9  ω    -32.00  -7.00   0.50    1.50    --    1.90 -82.00 -90.00   50
 10  ω    -17.00  84.00   0.50    1.50    --    1.90  37.00 -60.00  202
 11  ω    -42.00  32.00   0.50    1.50    --    1.90 -77.00  90.00  148
 12  ω    -20.00  16.00   0.50    1.50    --    1.90  57.00  90.00   72
 13  ω     66.00  91.00   0.50    1.50    --    1.90  37.00 150.00   50
;
_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      -0.0316100000
_diffrn_orient_matrix_UB_12      -0.0181715000
_diffrn_orient_matrix_UB_13      0.0103460000
_diffrn_orient_matrix_UB_21      -0.0096284000
_diffrn_orient_matrix_UB_22      0.0742207000
_diffrn_orient_matrix_UB_23      -0.0037165000
_diffrn_orient_matrix_UB_31      -0.0129344000
_diffrn_orient_matrix_UB_32      -0.0108192000
_diffrn_orient_matrix_UB_33      -0.0430648000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                6232
_reflns_number_total             6787
_reflns_odcompleteness_completeness 99.60
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0762
_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.a Ternary CH refined with riding coordinates:
 C13(H13), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), 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), C27(H27a,H27b), C29(H29a,H29b), C31(H31a,H31b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C32(H32a,H32b,
 H32c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.76520(6) 0.61662(13) 0.49761(7) 0.0224(2) Uani 1 1 d . . . . .
C2 C 0.79681(6) 0.74810(14) 0.48423(8) 0.0286(3) Uani 1 1 d . . . . .
H2 H 0.837086 0.771277 0.518291 0.034 Uiso 1 1 calc R . . . .
C3 C 0.76979(7) 0.84477(14) 0.42167(9) 0.0324(3) Uani 1 1 d . . . . .
H3 H 0.792119 0.930583 0.413543 0.039 Uiso 1 1 calc R . . . .
C4 C 0.70962(7) 0.81248(15) 0.37172(8) 0.0318(3) Uani 1 1 d . . . . .
H4 H 0.691034 0.876291 0.329573 0.038 Uiso 1 1 calc R . . . .
C5 C 0.67710(6) 0.68460(15) 0.38473(8) 0.0285(3) Uani 1 1 d . . . . .
H5 H 0.636083 0.664794 0.351407 0.034 Uiso 1 1 calc R . . . .
C6 C 0.70363(6) 0.58376(13) 0.44622(7) 0.0226(2) Uani 1 1 d . . . . .
C7 C 0.66613(6) 0.44070(14) 0.44772(7) 0.0242(2) Uani 1 1 d . . . . .
H7A H 0.623872 0.450600 0.409898 0.029 Uiso 1 1 calc R . . . .
H7B H 0.691625 0.366650 0.424279 0.029 Uiso 1 1 calc R . . . .
C8 C 0.65100(5) 0.38320(13) 0.52998(7) 0.0208(2) Uani 1 1 d . . . . .
C9 C 0.65193(6) 0.23119(13) 0.55025(7) 0.0224(2) Uani 1 1 d . . . . .
C10 C 0.63154(6) 0.21686(14) 0.62947(7) 0.0251(2) Uani 1 1 d . . . . .
C11 C 0.61378(6) 0.35938(14) 0.65554(8) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.62395(6) 0.46169(14) 0.59376(7) 0.0238(2) Uani 1 1 d . . . . .
C13 C 0.86726(6) 0.60009(14) 0.64748(7) 0.0241(2) Uani 1 1 d . . . . .
H13 H 0.892943 0.657454 0.612927 0.029 Uiso 1 1 calc R . . . .
C14 C 0.91653(6) 0.51076(15) 0.71048(8) 0.0290(3) Uani 1 1 d . . . . .
H14A H 0.891825 0.449409 0.743291 0.035 Uiso 1 1 calc R . . . .
H14B H 0.942959 0.448390 0.680403 0.035 Uiso 1 1 calc R . . . .
C15 C 0.96307(7) 0.61219(17) 0.76915(8) 0.0340(3) Uani 1 1 d . . . . .
H15A H 0.992350 0.554267 0.809991 0.041 Uiso 1 1 calc R . . . .
H15B H 0.990776 0.666542 0.736686 0.041 Uiso 1 1 calc R . . . .
C16 C 0.92387(7) 0.71832(19) 0.81488(9) 0.0405(3) Uani 1 1 d . . . . .
H16A H 0.899990 0.664639 0.852171 0.049 Uiso 1 1 calc R . . . .
H16B H 0.954751 0.784038 0.848657 0.049 Uiso 1 1 calc R . . . .
C17 C 0.87444(8) 0.80564(18) 0.75361(10) 0.0418(3) Uani 1 1 d . . . . .
H17A H 0.898606 0.868137 0.720752 0.050 Uiso 1 1 calc R . . . .
H17B H 0.848124 0.866998 0.784391 0.050 Uiso 1 1 calc R . . . .
C18 C 0.82772(7) 0.70535(16) 0.69480(9) 0.0324(3) Uani 1 1 d . . . . .
H18A H 0.798111 0.763847 0.654634 0.039 Uiso 1 1 calc R . . . .
H18B H 0.800394 0.649819 0.727204 0.039 Uiso 1 1 calc R . . . .
C19 C 0.85083(6) 0.37014(13) 0.51097(8) 0.0232(2) Uani 1 1 d . . . . .
H19 H 0.817172 0.341828 0.462880 0.028 Uiso 1 1 calc R . . . .
C20 C 0.87715(7) 0.22774(15) 0.55280(9) 0.0342(3) Uani 1 1 d . . . . .
H20A H 0.840800 0.175470 0.571485 0.041 Uiso 1 1 calc R . . . .
H20B H 0.910718 0.248614 0.601502 0.041 Uiso 1 1 calc R . . . .
C21 C 0.90789(8) 0.13300(17) 0.49089(11) 0.0450(4) Uani 1 1 d . . . . .
H21A H 0.927496 0.046867 0.519753 0.054 Uiso 1 1 calc R . . . .
H21B H 0.872762 0.101613 0.446170 0.054 Uiso 1 1 calc R . . . .
C22 C 0.96134(8) 0.2133(2) 0.45305(11) 0.0478(4) Uani 1 1 d . . . . .
H22A H 0.998992 0.234946 0.496736 0.057 Uiso 1 1 calc R . . . .
H22B H 0.977160 0.151566 0.411877 0.057 Uiso 1 1 calc R . . . .
C23 C 0.93393(7) 0.35330(18) 0.41168(9) 0.0396(3) Uani 1 1 d . . . . .
H23A H 0.899054 0.331042 0.364621 0.048 Uiso 1 1 calc R . . . .
H23B H 0.969337 0.404696 0.390402 0.048 Uiso 1 1 calc R . . . .
C24 C 0.90542(6) 0.45058(15) 0.47382(8) 0.0300(3) Uani 1 1 d . . . . .
H24A H 0.886737 0.537952 0.445473 0.036 Uiso 1 1 calc R . . . .
H24B H 0.941037 0.479318 0.518623 0.036 Uiso 1 1 calc R . . . .
C25 C 0.66236(7) 0.10793(14) 0.49242(8) 0.0282(3) Uani 1 1 d . . . . .
H25A H 0.688771 0.032137 0.523945 0.034 Uiso 1 1 calc R . . . .
H25B H 0.686630 0.142818 0.449571 0.034 Uiso 1 1 calc R . . . .
C26 C 0.59509(8) 0.04618(17) 0.45134(10) 0.0402(3) Uani 1 1 d . . . . .
H26A H 0.570279 0.119626 0.417157 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.570384 0.015607 0.493937 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.602215 -0.035626 0.417046 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.62679(8) 0.07584(17) 0.67622(9) 0.0393(3) Uani 1 1 d . . . . .
H27A H 0.592325 0.016251 0.643768 0.047 Uiso 1 1 calc R . . . .
H27B H 0.612394 0.098023 0.729016 0.047 Uiso 1 1 calc R . . . .
C28 C 0.69041(12) -0.01292(19) 0.69451(14) 0.0632(5) Uani 1 1 d . . . . .
H28A H 0.705792 -0.034622 0.642931 0.095 Uiso 1 1 calc GR . . . .
H28B H 0.681721 -0.101966 0.721732 0.095 Uiso 1 1 calc GR . . . .
H28C H 0.724070 0.041531 0.730470 0.095 Uiso 1 1 calc GR . . . .
C29 C 0.58537(7) 0.38881(18) 0.73415(8) 0.0350(3) Uani 1 1 d . . . . .
H29A H 0.591905 0.490550 0.749172 0.042 Uiso 1 1 calc R . . . .
H29B H 0.609354 0.331073 0.779699 0.042 Uiso 1 1 calc R . . . .
C30 C 0.51077(7) 0.3527(2) 0.72316(10) 0.0486(4) Uani 1 1 d . . . . .
H30A H 0.486523 0.413809 0.680417 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.494989 0.369013 0.775087 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.503989 0.252589 0.707092 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.61108(7) 0.62346(14) 0.59552(9) 0.0319(3) Uani 1 1 d . . . . .
H31A H 0.646398 0.673982 0.573557 0.038 Uiso 1 1 calc R . . . .
H31B H 0.612864 0.653923 0.653240 0.038 Uiso 1 1 calc R . . . .
C32 C 0.54412(9) 0.66790(19) 0.54519(14) 0.0567(5) Uani 1 1 d . . . . .
H32A H 0.542746 0.642351 0.487411 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.538401 0.771068 0.549798 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.508838 0.618414 0.566536 0.085 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.77194(2) 0.32813(4) 0.78669(2) 0.03649(9) Uani 1 1 d . . . . .
Cr1 Cr 0.72556(2) 0.36054(2) 0.64760(2) 0.02180(6) Uani 1 1 d . . . . .
P1 P 0.80609(2) 0.48696(3) 0.57717(2) 0.02013(7) 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 C2 1.4022(17) . ?
C1 C6 1.4117(16) . ?
C1 P1 1.8457(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.3888(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.3815(19) . ?
C5 H5 0.9300 . ?
C5 C6 1.3996(17) . ?
C6 C7 1.5216(17) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5111(16) . ?
C8 C9 1.4350(17) . ?
C8 C12 1.4413(16) . ?
C8 Cr1 2.2324(11) . ?
C9 C10 1.4179(16) . ?
C9 C25 1.5072(16) . ?
C9 Cr1 2.3096(12) . ?
C10 C11 1.4409(18) . ?
C10 C27 1.5124(19) . ?
C10 Cr1 2.2977(12) . ?
C11 C12 1.4131(18) . ?
C11 C29 1.5067(17) . ?
C11 Cr1 2.2925(12) . ?
C12 C31 1.5112(18) . ?
C12 Cr1 2.2949(12) . ?
C13 H13 0.9800 . ?
C13 C14 1.5394(17) . ?
C13 C18 1.5404(17) . ?
C13 P1 1.8549(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5363(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.526(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.516(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5330(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9800 . ?
C19 C20 1.5283(17) . ?
C19 C24 1.5357(17) . ?
C19 P1 1.8580(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.537(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.523(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.513(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.5302(18) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.523(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.513(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.5300(19) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.517(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Cl1 Cr1 2.3080(4) . ?
Cr1 P1 2.4382(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
C2 C1 C6 118.40(11) . . ?
C2 C1 P1 120.08(9) . . ?
C6 C1 P1 121.45(9) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.99(12) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.44(12) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.50(12) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.40(12) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 124.78(11) . . ?
C5 C6 C1 118.24(11) . . ?
C5 C6 C7 116.79(11) . . ?
C6 C7 H7A 107.4 . . ?
C6 C7 H7B 107.4 . . ?
H7A C7 H7B 107.0 . . ?
C8 C7 C6 119.52(10) . . ?
C8 C7 H7A 107.4 . . ?
C8 C7 H7B 107.4 . . ?
C7 C8 Cr1 125.08(8) . . ?
C9 C8 C7 123.04(10) . . ?
C9 C8 C12 108.42(10) . . ?
C9 C8 Cr1 74.53(7) . . ?
C12 C8 C7 127.87(11) . . ?
C12 C8 Cr1 73.81(6) . . ?
C8 C9 C25 126.03(11) . . ?
C8 C9 Cr1 68.68(6) . . ?
C10 C9 C8 107.61(10) . . ?
C10 C9 C25 125.76(11) . . ?
C10 C9 Cr1 71.62(7) . . ?
C25 C9 Cr1 131.94(8) . . ?
C9 C10 C11 107.80(11) . . ?
C9 C10 C27 125.78(12) . . ?
C9 C10 Cr1 72.53(7) . . ?
C11 C10 C27 126.38(11) . . ?
C11 C10 Cr1 71.51(7) . . ?
C27 C10 Cr1 123.40(9) . . ?
C10 C11 C29 124.09(12) . . ?
C10 C11 Cr1 71.90(7) . . ?
C12 C11 C10 108.95(10) . . ?
C12 C11 C29 126.88(12) . . ?
C12 C11 Cr1 72.15(7) . . ?
C29 C11 Cr1 124.67(8) . . ?
C8 C12 C31 126.45(12) . . ?
C8 C12 Cr1 69.10(6) . . ?
C11 C12 C8 106.97(11) . . ?
C11 C12 C31 126.55(11) . . ?
C11 C12 Cr1 71.97(7) . . ?
C31 C12 Cr1 122.59(8) . . ?
C14 C13 H13 108.5 . . ?
C14 C13 C18 109.90(10) . . ?
C14 C13 P1 113.56(9) . . ?
C18 C13 H13 108.5 . . ?
C18 C13 P1 107.87(8) . . ?
P1 C13 H13 108.5 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.38(11) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.82(11) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.26(12) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.04(13) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 C13 111.56(11) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 H19 105.6 . . ?
C20 C19 C24 111.40(11) . . ?
C20 C19 P1 114.07(9) . . ?
C24 C19 H19 105.6 . . ?
C24 C19 P1 113.68(8) . . ?
P1 C19 H19 105.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.28(12) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.45(13) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 110.92(12) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 110.97(13) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 C19 110.67(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C9 C25 H25A 109.7 . . ?
C9 C25 H25B 109.7 . . ?
C9 C25 C26 110.00(11) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
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 . . ?
C10 C27 H27A 108.3 . . ?
C10 C27 H27B 108.3 . . ?
C10 C27 C28 115.86(13) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C29 H29A 109.2 . . ?
C11 C29 H29B 109.2 . . ?
C11 C29 C30 111.97(11) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C31 H31A 108.9 . . ?
C12 C31 H31B 108.9 . . ?
C12 C31 C32 113.38(12) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 Cr1 C9 36.79(4) . . ?
C8 Cr1 C10 61.07(4) . . ?
C8 Cr1 C11 60.91(4) . . ?
C8 Cr1 C12 37.10(4) . . ?
C8 Cr1 Cl1 161.78(3) . . ?
C8 Cr1 P1 88.16(3) . . ?
C9 Cr1 P1 109.50(3) . . ?
C10 Cr1 C9 35.85(4) . . ?
C10 Cr1 Cl1 104.09(3) . . ?
C10 Cr1 P1 145.22(3) . . ?
C11 Cr1 C9 60.25(4) . . ?
C11 Cr1 C10 36.59(4) . . ?
C11 Cr1 C12 35.88(5) . . ?
C11 Cr1 Cl1 100.91(3) . . ?
C11 Cr1 P1 140.82(4) . . ?
C12 Cr1 C9 60.89(4) . . ?
C12 Cr1 C10 60.76(4) . . ?
C12 Cr1 Cl1 127.96(3) . . ?
C12 Cr1 P1 105.00(3) . . ?
Cl1 Cr1 C9 135.18(3) . . ?
Cl1 Cr1 P1 108.803(13) . . ?
C1 P1 C13 103.96(6) . . ?
C1 P1 C19 100.19(5) . . ?
C1 P1 Cr1 112.10(4) . . ?
C13 P1 C19 109.68(5) . . ?
C13 P1 Cr1 114.34(4) . . ?
C19 P1 Cr1 115.13(4) . . ?

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 1.0(2) . . . . ?
C1 C6 C7 C8 52.56(16) . . . . ?
C2 C1 C6 C5 -0.31(17) . . . . ?
C2 C1 C6 C7 174.53(11) . . . . ?
C2 C1 P1 C13 20.69(11) . . . . ?
C2 C1 P1 C19 -92.71(10) . . . . ?
C2 C1 P1 Cr1 144.70(9) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 -1.3(2) . . . . ?
C4 C5 C6 C1 1.39(19) . . . . ?
C4 C5 C6 C7 -173.86(12) . . . . ?
C5 C6 C7 C8 -132.54(12) . . . . ?
C6 C1 C2 C3 -0.86(19) . . . . ?
C6 C1 P1 C13 -162.49(10) . . . . ?
C6 C1 P1 C19 84.11(10) . . . . ?
C6 C1 P1 Cr1 -38.48(11) . . . . ?
C6 C7 C8 C9 -143.92(11) . . . . ?
C6 C7 C8 C12 46.56(16) . . . . ?
C6 C7 C8 Cr1 -50.02(14) . . . . ?
C7 C8 C9 C10 -176.52(10) . . . . ?
C7 C8 C9 C25 -5.01(18) . . . . ?
C7 C8 C9 Cr1 122.10(11) . . . . ?
C7 C8 C12 C11 175.42(11) . . . . ?
C7 C8 C12 C31 -6.40(19) . . . . ?
C7 C8 C12 Cr1 -122.17(11) . . . . ?
C8 C9 C10 C11 3.74(13) . . . . ?
C8 C9 C10 C27 -178.49(12) . . . . ?
C8 C9 C10 Cr1 -59.51(8) . . . . ?
C8 C9 C25 C26 -96.48(15) . . . . ?
C8 C12 C31 C32 84.48(17) . . . . ?
C9 C8 C12 C11 4.67(13) . . . . ?
C9 C8 C12 C31 -177.15(11) . . . . ?
C9 C8 C12 Cr1 67.08(8) . . . . ?
C9 C10 C11 C12 -0.86(13) . . . . ?
C9 C10 C11 C29 175.98(11) . . . . ?
C9 C10 C11 Cr1 -63.91(8) . . . . ?
C9 C10 C27 C28 57.1(2) . . . . ?
C10 C9 C25 C26 73.53(16) . . . . ?
C10 C11 C12 C8 -2.35(13) . . . . ?
C10 C11 C12 C31 179.47(11) . . . . ?
C10 C11 C12 Cr1 -62.90(8) . . . . ?
C10 C11 C29 C30 -78.74(18) . . . . ?
C11 C10 C27 C28 -125.58(16) . . . . ?
C11 C12 C31 C32 -97.68(17) . . . . ?
C12 C8 C9 C10 -5.22(13) . . . . ?
C12 C8 C9 C25 166.29(11) . . . . ?
C12 C8 C9 Cr1 -66.60(8) . . . . ?
C12 C11 C29 C30 97.53(17) . . . . ?
C13 C14 C15 C16 56.33(15) . . . . ?
C14 C13 C18 C17 56.73(15) . . . . ?
C14 C13 P1 C1 -169.78(9) . . . . ?
C14 C13 P1 C19 -63.37(10) . . . . ?
C14 C13 P1 Cr1 67.67(9) . . . . ?
C14 C15 C16 C17 -55.72(17) . . . . ?
C15 C16 C17 C18 55.10(17) . . . . ?
C16 C17 C18 C13 -56.28(17) . . . . ?
C18 C13 C14 C15 -56.23(14) . . . . ?
C18 C13 P1 C1 68.17(10) . . . . ?
C18 C13 P1 C19 174.58(9) . . . . ?
C18 C13 P1 Cr1 -54.38(10) . . . . ?
C19 C20 C21 C22 54.25(16) . . . . ?
C20 C19 C24 C23 56.50(15) . . . . ?
C20 C19 P1 C1 -166.15(9) . . . . ?
C20 C19 P1 C13 84.91(10) . . . . ?
C20 C19 P1 Cr1 -45.72(10) . . . . ?
C20 C21 C22 C23 -55.47(17) . . . . ?
C21 C22 C23 C24 56.44(16) . . . . ?
C22 C23 C24 C19 -57.15(15) . . . . ?
C24 C19 C20 C21 -54.51(15) . . . . ?
C24 C19 P1 C1 64.63(10) . . . . ?
C24 C19 P1 C13 -44.31(10) . . . . ?
C24 C19 P1 Cr1 -174.94(7) . . . . ?
C25 C9 C10 C11 -167.80(11) . . . . ?
C25 C9 C10 C27 10.0(2) . . . . ?
C25 C9 C10 Cr1 128.95(12) . . . . ?
C27 C10 C11 C12 -178.61(12) . . . . ?
C27 C10 C11 C29 -1.8(2) . . . . ?
C27 C10 C11 Cr1 118.33(13) . . . . ?
C29 C11 C12 C8 -179.08(11) . . . . ?
C29 C11 C12 C31 2.7(2) . . . . ?
C29 C11 C12 Cr1 120.37(12) . . . . ?
Cr1 C8 C9 C10 61.38(8) . . . . ?
Cr1 C8 C9 C25 -127.11(12) . . . . ?
Cr1 C8 C12 C11 -62.42(8) . . . . ?
Cr1 C8 C12 C31 115.77(12) . . . . ?
Cr1 C9 C10 C11 63.24(8) . . . . ?
Cr1 C9 C10 C27 -118.99(13) . . . . ?
Cr1 C9 C25 C26 170.70(10) . . . . ?
Cr1 C10 C11 C12 63.06(8) . . . . ?
Cr1 C10 C11 C29 -120.10(12) . . . . ?
Cr1 C10 C27 C28 -34.78(18) . . . . ?
Cr1 C11 C12 C8 60.55(7) . . . . ?
Cr1 C11 C12 C31 -117.63(12) . . . . ?
Cr1 C11 C29 C30 -169.43(11) . . . . ?
Cr1 C12 C31 C32 171.37(12) . . . . ?
P1 C1 C2 C3 176.05(10) . . . . ?
P1 C1 C6 C5 -177.18(9) . . . . ?
P1 C1 C6 C7 -2.35(16) . . . . ?
P1 C13 C14 C15 -177.15(8) . . . . ?
P1 C13 C18 C17 -178.99(10) . . . . ?
P1 C19 C20 C21 175.14(10) . . . . ?
P1 C19 C24 C23 -172.95(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.444
_oxdiff_exptl_absorpt_empirical_full_min 0.591
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1907372'
loop_
_audit_author_name
_audit_author_address
LCrN
;Peking University
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H80 Cr2 N2 P2 Si, C6 H14'
_chemical_formula_sum            'C76 H94 Cr2 N2 P2 Si'
_chemical_formula_weight         1229.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr N P C H Si'
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.7239(4)
_cell_length_b                   21.5839(5)
_cell_length_c                   17.9159(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.801(2)
_cell_angle_gamma                90
_cell_volume                     6829.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28470
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.7190
_cell_measurement_theta_min      3.7560
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76312
_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            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            100316
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.552
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  22.00   0.50    1.70    --   -1.60 -82.00  60.00  110
  2  ω    -40.00  27.00   0.50    1.70    --   -1.60 -77.00 -90.00  134
  3  ω    -33.00  21.00   0.50    1.70    --   -1.60 -82.00 -30.00  108
  4  ω    -33.00  23.00   0.50    1.70    --   -1.60 -82.00 120.00  112
  5  ω    -46.00  21.00   0.50    1.70    --   -1.60 -77.00-180.00  134
  6  ω    -80.00 -41.00   0.50    1.70    --    1.90 -38.00   0.00   78
  7  ω    -21.00  32.00   0.50    1.70    --    1.90 -82.00   0.00  106
  8  ω    -20.00  19.00   0.50    1.70    --    1.90 -38.00   0.00   78
;
_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      0.0268436000
_diffrn_orient_matrix_UB_12      0.0212578000
_diffrn_orient_matrix_UB_13      -0.0122996000
_diffrn_orient_matrix_UB_21      -0.0298078000
_diffrn_orient_matrix_UB_22      0.0178628000
_diffrn_orient_matrix_UB_23      -0.0179711000
_diffrn_orient_matrix_UB_31      -0.0021654000
_diffrn_orient_matrix_UB_32      0.0175630000
_diffrn_orient_matrix_UB_33      0.0332275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                11410
_reflns_number_total             13368
_reflns_odcompleteness_completeness 99.68
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         13368
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.038
_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)+(0.0545P)²+4.6934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C72
 1.54 with sigma of 0.01
 C73-C74
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C63, C64, C72
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C25(H25a,H25b), C27(H27a,H27b), C29(H29a,H29b), C31(H31a,H31b),
 C39(H39a,H39b), C57(H57a,H57b), C59(H59a,H59b), C61(H61a,H61b), C63(H63a,H63b),
  C72(H72a,H72b), C73(H73a,H73b), C74(H74a,H74b), C75(H75a,H75b)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C34(H34), C35(H35),
  C36(H36), C37(H37), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C66(H66), C67(H67), C68(H68),
  C69(H69), C70(H70)
4.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C32(H32a,H32b,
 H32c), C58(H58a,H58b,H58c), C60(H60a,H60b,H60c), C62(H62a,H62b,H62c), C64(H64a,
 H64b,H64c), C71(H71a,H71b,H71c), C76(H76a,H76b,H76c)
;
_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
Cr1 Cr 0.21963(2) 0.61843(2) 0.89339(2) 0.02138(8) Uani 1 1 d . . . . .
Cr2 Cr 0.27713(2) 0.61550(2) 0.63384(2) 0.02545(8) Uani 1 1 d . . . . .
P1 P 0.33378(3) 0.57314(2) 0.92985(2) 0.02429(10) Uani 1 1 d . . . . .
P2 P 0.16211(3) 0.57210(2) 0.57837(2) 0.02511(11) Uani 1 1 d . . . . .
Si1 Si 0.21884(3) 0.72261(2) 0.85351(3) 0.02825(12) Uani 1 1 d . . . . .
H1A H 0.2850(12) 0.7387(10) 0.8188(12) 0.034 Uiso 1 1 d R . . . .
H1B H 0.1588(12) 0.7369(10) 0.7963(12) 0.034 Uiso 1 1 d R . . . .
N1 N 0.24094(8) 0.61356(7) 0.79853(8) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.25417(9) 0.61228(7) 0.73538(8) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.34815(11) 0.56050(9) 1.03166(10) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.41301(12) 0.58064(10) 1.07412(12) 0.0379(5) Uani 1 1 d . . . . .
H2 H 0.451052 0.600537 1.050553 0.045 Uiso 1 1 calc R . . . .
C3 C 0.42170(14) 0.57143(12) 1.15117(13) 0.0483(6) Uani 1 1 d . . . . .
H3 H 0.465357 0.584909 1.178835 0.058 Uiso 1 1 calc R . . . .
C4 C 0.36540(15) 0.54230(12) 1.18627(12) 0.0498(6) Uani 1 1 d . . . . .
H4 H 0.370715 0.536342 1.237858 0.060 Uiso 1 1 calc R . . . .
C5 C 0.30054(13) 0.52176(11) 1.14456(11) 0.0418(5) Uani 1 1 d . . . . .
H5 H 0.263126 0.501557 1.168700 0.050 Uiso 1 1 calc R . . . .
C6 C 0.29040(11) 0.53077(9) 1.06745(11) 0.0316(4) Uani 1 1 d . . . . .
C7 C 0.21936(11) 0.50686(9) 1.02382(11) 0.0329(4) Uani 1 1 d . . . . .
H7A H 0.233391 0.472932 0.992280 0.039 Uiso 1 1 calc R . . . .
H7B H 0.186023 0.490193 1.059115 0.039 Uiso 1 1 calc R . . . .
C8 C 0.17565(10) 0.55388(9) 0.97512(10) 0.0264(4) Uani 1 1 d . . . . .
C9 C 0.14026(11) 0.54119(9) 0.90182(10) 0.0286(4) Uani 1 1 d . . . . .
C10 C 0.09920(10) 0.59504(9) 0.87702(11) 0.0286(4) Uani 1 1 d . . . . .
C11 C 0.10846(10) 0.64102(9) 0.93501(10) 0.0264(4) Uani 1 1 d . . . . .
C12 C 0.15630(10) 0.61543(8) 0.99563(10) 0.0256(4) Uani 1 1 d . . . . .
C13 C 0.42181(11) 0.61257(9) 0.90872(10) 0.0287(4) Uani 1 1 d . . . . .
C14 C 0.42808(12) 0.67639(10) 0.91558(14) 0.0413(5) Uani 1 1 d . . . . .
H14 H 0.386878 0.699185 0.929211 0.050 Uiso 1 1 calc R . . . .
C15 C 0.49453(13) 0.70690(11) 0.90252(15) 0.0471(6) Uani 1 1 d . . . . .
H15 H 0.497611 0.749705 0.907870 0.057 Uiso 1 1 calc R . . . .
C16 C 0.55605(13) 0.67407(12) 0.88166(13) 0.0457(5) Uani 1 1 d . . . . .
H16 H 0.600703 0.694482 0.873010 0.055 Uiso 1 1 calc R . . . .
C17 C 0.55070(13) 0.61068(12) 0.87374(14) 0.0473(6) Uani 1 1 d . . . . .
H17 H 0.591868 0.588287 0.859260 0.057 Uiso 1 1 calc R . . . .
C18 C 0.48433(12) 0.57994(10) 0.88719(12) 0.0375(5) Uani 1 1 d . . . . .
H18 H 0.481564 0.537127 0.881787 0.045 Uiso 1 1 calc R . . . .
C19 C 0.35018(11) 0.49405(9) 0.89429(11) 0.0292(4) Uani 1 1 d . . . . .
C20 C 0.37852(11) 0.44561(9) 0.93942(12) 0.0333(4) Uani 1 1 d . . . . .
H20 H 0.392082 0.452822 0.989945 0.040 Uiso 1 1 calc R . . . .
C21 C 0.38694(13) 0.38635(10) 0.91021(14) 0.0404(5) Uani 1 1 d . . . . .
H21 H 0.405353 0.354331 0.941359 0.048 Uiso 1 1 calc R . . . .
C22 C 0.36801(13) 0.37518(10) 0.83519(14) 0.0438(5) Uani 1 1 d . . . . .
H22 H 0.373443 0.335701 0.815559 0.053 Uiso 1 1 calc R . . . .
C23 C 0.34104(14) 0.42290(11) 0.78968(14) 0.0480(6) Uani 1 1 d . . . . .
H23 H 0.329050 0.415735 0.738887 0.058 Uiso 1 1 calc R . . . .
C24 C 0.33154(13) 0.48163(11) 0.81885(12) 0.0419(5) Uani 1 1 d . . . . .
H24 H 0.312391 0.513223 0.787437 0.050 Uiso 1 1 calc R . . . .
C25 C 0.17712(11) 0.64662(10) 1.06969(10) 0.0320(4) Uani 1 1 d . . . . .
H25A H 0.169230 0.690898 1.063987 0.038 Uiso 1 1 calc R . . . .
H25B H 0.230494 0.639831 1.083879 0.038 Uiso 1 1 calc R . . . .
C26 C 0.13109(14) 0.62296(12) 1.13242(12) 0.0455(5) Uani 1 1 d . . . . .
H26A H 0.078394 0.631555 1.120001 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.147739 0.643401 1.178466 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.138287 0.579076 1.138130 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.06322(11) 0.69998(9) 0.93838(11) 0.0324(4) Uani 1 1 d . . . . .
H27A H 0.056363 0.717980 0.888669 0.039 Uiso 1 1 calc R . . . .
H27B H 0.091398 0.729386 0.970801 0.039 Uiso 1 1 calc R . . . .
C28 C -0.01414(12) 0.68927(12) 0.96746(14) 0.0448(5) Uani 1 1 d . . . . .
H28A H -0.044042 0.663246 0.933063 0.067 Uiso 1 1 calc GR . . . .
H28B H -0.039284 0.728317 0.972046 0.067 Uiso 1 1 calc GR . . . .
H28C H -0.007809 0.669515 1.015584 0.067 Uiso 1 1 calc GR . . . .
C29 C 0.05290(13) 0.60288(11) 0.80326(12) 0.0404(5) Uani 1 1 d . . . . .
H29A H 0.079869 0.584041 0.764143 0.048 Uiso 1 1 calc R . . . .
H29B H 0.047983 0.646760 0.792218 0.048 Uiso 1 1 calc R . . . .
C30 C -0.02616(15) 0.57440(15) 0.80136(17) 0.0645(8) Uani 1 1 d . . . . .
H30A H -0.054432 0.585154 0.755134 0.097 Uiso 1 1 calc GR . . . .
H30B H -0.051749 0.589994 0.842623 0.097 Uiso 1 1 calc GR . . . .
H30C H -0.021965 0.530142 0.805149 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.14069(13) 0.48017(10) 0.86179(12) 0.0394(5) Uani 1 1 d . . . . .
H31A H 0.190341 0.461341 0.870537 0.047 Uiso 1 1 calc R . . . .
H31B H 0.130825 0.486956 0.808349 0.047 Uiso 1 1 calc R . . . .
C32 C 0.08093(18) 0.43612(12) 0.88862(19) 0.0652(8) Uani 1 1 d . . . . .
H32A H 0.080411 0.398512 0.859976 0.098 Uiso 1 1 calc GR . . . .
H32B H 0.032028 0.455429 0.882043 0.098 Uiso 1 1 calc GR . . . .
H32C H 0.092854 0.426796 0.940662 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.16832(10) 0.55318(9) 0.47941(10) 0.0276(4) Uani 1 1 d . . . . .
C34 C 0.14243(11) 0.49635(10) 0.45063(11) 0.0321(4) Uani 1 1 d . . . . .
H34 H 0.120695 0.468332 0.481937 0.039 Uiso 1 1 calc R . . . .
C35 C 0.14840(12) 0.48067(11) 0.37620(12) 0.0389(5) Uani 1 1 d . . . . .
H35 H 0.131695 0.442242 0.358071 0.047 Uiso 1 1 calc R . . . .
C36 C 0.17924(13) 0.52253(12) 0.32961(11) 0.0435(5) Uani 1 1 d . . . . .
H36 H 0.182433 0.512844 0.279396 0.052 Uiso 1 1 calc R . . . .
C37 C 0.20559(13) 0.57913(11) 0.35733(11) 0.0412(5) Uani 1 1 d . . . . .
H37 H 0.226197 0.607005 0.325059 0.049 Uiso 1 1 calc R . . . .
C38 C 0.20209(11) 0.59554(10) 0.43239(11) 0.0319(4) Uani 1 1 d . . . . .
C39 C 0.23429(12) 0.65768(10) 0.45938(11) 0.0338(4) Uani 1 1 d . . . . .
H39A H 0.254070 0.678436 0.417132 0.041 Uiso 1 1 calc R . . . .
H39B H 0.192906 0.682725 0.474844 0.041 Uiso 1 1 calc R . . . .
C40 C 0.29621(10) 0.65656(9) 0.52326(10) 0.0264(4) Uani 1 1 d . . . . .
C41 C 0.30841(11) 0.70497(9) 0.57757(11) 0.0289(4) Uani 1 1 d . . . . .
C42 C 0.37045(11) 0.68701(9) 0.62835(11) 0.0302(4) Uani 1 1 d . . . . .
C43 C 0.39949(11) 0.62910(9) 0.60307(11) 0.0315(4) Uani 1 1 d . . . . .
C44 C 0.35419(11) 0.61058(9) 0.53833(11) 0.0283(4) Uani 1 1 d . . . . .
C45 C 0.08237(11) 0.62585(9) 0.57634(10) 0.0281(4) Uani 1 1 d . . . . .
C46 C 0.01988(12) 0.62061(9) 0.52383(11) 0.0342(4) Uani 1 1 d . . . . .
H46 H 0.018790 0.589606 0.487709 0.041 Uiso 1 1 calc R . . . .
C47 C -0.04045(13) 0.66123(11) 0.52514(13) 0.0418(5) Uani 1 1 d . . . . .
H47 H -0.082234 0.657138 0.490469 0.050 Uiso 1 1 calc R . . . .
C48 C -0.03839(14) 0.70796(11) 0.57822(14) 0.0463(5) Uani 1 1 d . . . . .
H48 H -0.078844 0.735316 0.579153 0.056 Uiso 1 1 calc R . . . .
C49 C 0.02347(14) 0.71405(11) 0.62971(14) 0.0454(5) Uani 1 1 d . . . . .
H49 H 0.024645 0.745677 0.665037 0.054 Uiso 1 1 calc R . . . .
C50 C 0.08412(12) 0.67321(10) 0.62917(11) 0.0347(4) Uani 1 1 d . . . . .
H50 H 0.125726 0.677539 0.663999 0.042 Uiso 1 1 calc R . . . .
C51 C 0.12912(11) 0.50088(9) 0.61945(10) 0.0270(4) Uani 1 1 d . . . . .
C52 C 0.05486(11) 0.49182(9) 0.63749(11) 0.0316(4) Uani 1 1 d . . . . .
H52 H 0.019338 0.523261 0.628722 0.038 Uiso 1 1 calc R . . . .
C53 C 0.03369(12) 0.43620(10) 0.66844(12) 0.0386(5) Uani 1 1 d . . . . .
H53 H -0.015881 0.430508 0.680441 0.046 Uiso 1 1 calc R . . . .
C54 C 0.08607(14) 0.38928(10) 0.68145(12) 0.0415(5) Uani 1 1 d . . . . .
H54 H 0.071599 0.351868 0.701680 0.050 Uiso 1 1 calc R . . . .
C55 C 0.16022(14) 0.39786(10) 0.66439(13) 0.0420(5) Uani 1 1 d . . . . .
H55 H 0.195452 0.366205 0.673128 0.050 Uiso 1 1 calc R . . . .
C56 C 0.18173(12) 0.45341(10) 0.63445(12) 0.0363(4) Uani 1 1 d . . . . .
H56 H 0.231796 0.459289 0.624144 0.044 Uiso 1 1 calc R . . . .
C57 C 0.37056(13) 0.55539(10) 0.49066(12) 0.0390(5) Uani 1 1 d . . . . .
H57A H 0.323355 0.534750 0.474600 0.047 Uiso 1 1 calc R . . . .
H57B H 0.402004 0.526277 0.520467 0.047 Uiso 1 1 calc R . . . .
C58 C 0.41063(17) 0.57385(15) 0.42192(15) 0.0624(8) Uani 1 1 d . . . . .
H58A H 0.378527 0.600925 0.390883 0.094 Uiso 1 1 calc GR . . . .
H58B H 0.421544 0.537393 0.394076 0.094 Uiso 1 1 calc GR . . . .
H58C H 0.457033 0.594839 0.437549 0.094 Uiso 1 1 calc GR . . . .
C59 C 0.26240(12) 0.76353(10) 0.57990(13) 0.0393(5) Uani 1 1 d . . . . .
H59A H 0.270089 0.781569 0.629547 0.047 Uiso 1 1 calc R . . . .
H59B H 0.209114 0.753384 0.570713 0.047 Uiso 1 1 calc R . . . .
C60 C 0.28345(15) 0.81108(11) 0.52230(18) 0.0586(7) Uani 1 1 d . . . . .
H60A H 0.272467 0.794571 0.472820 0.088 Uiso 1 1 calc GR . . . .
H60B H 0.336488 0.820355 0.530165 0.088 Uiso 1 1 calc GR . . . .
H60C H 0.254647 0.848251 0.527609 0.088 Uiso 1 1 calc GR . . . .
C61 C 0.40541(13) 0.72272(11) 0.69499(12) 0.0408(5) Uani 1 1 d . . . . .
H61A H 0.419718 0.693986 0.735345 0.049 Uiso 1 1 calc R . . . .
H61B H 0.368042 0.750966 0.712288 0.049 Uiso 1 1 calc R . . . .
C62 C 0.47509(13) 0.75955(11) 0.67664(14) 0.0456(5) Uani 1 1 d . . . . .
H62A H 0.460631 0.789878 0.638933 0.068 Uiso 1 1 calc GR . . . .
H62B H 0.511832 0.731919 0.658449 0.068 Uiso 1 1 calc GR . . . .
H62C H 0.496595 0.780008 0.721020 0.068 Uiso 1 1 calc GR . . . .
C63 C 0.46832(13) 0.59516(11) 0.63828(15) 0.0463(5) Uani 1 1 d . U . . .
H63A H 0.498011 0.581029 0.598495 0.056 Uiso 1 1 calc R . . . .
H63B H 0.499167 0.624445 0.668435 0.056 Uiso 1 1 calc R . . . .
C64 C 0.45288(18) 0.54122(15) 0.68592(17) 0.0673(8) Uani 1 1 d . U . . .
H64A H 0.423155 0.511320 0.656709 0.101 Uiso 1 1 calc GR . . . .
H64B H 0.425582 0.554685 0.727063 0.101 Uiso 1 1 calc GR . . . .
H64C H 0.499898 0.522712 0.704833 0.101 Uiso 1 1 calc GR . . . .
C65 C 0.20855(11) 0.79057(9) 0.91921(11) 0.0302(4) Uani 1 1 d . . . . .
C66 C 0.15568(12) 0.83785(9) 0.90237(13) 0.0381(5) Uani 1 1 d . . . . .
H66 H 0.124876 0.836035 0.857774 0.046 Uiso 1 1 calc R . . . .
C67 C 0.14820(15) 0.88729(10) 0.95063(16) 0.0489(6) Uani 1 1 d . . . . .
H67 H 0.112066 0.917702 0.938499 0.059 Uiso 1 1 calc R . . . .
C68 C 0.19385(16) 0.89160(11) 1.01625(15) 0.0509(6) Uani 1 1 d . . . . .
H68 H 0.188883 0.924869 1.048460 0.061 Uiso 1 1 calc R . . . .
C69 C 0.24736(15) 0.84601(11) 1.03411(14) 0.0467(5) Uani 1 1 d . . . . .
H69 H 0.278979 0.848837 1.078098 0.056 Uiso 1 1 calc R . . . .
C70 C 0.25364(12) 0.79615(10) 0.98620(12) 0.0358(4) Uani 1 1 d . . . . .
H70 H 0.289144 0.765468 0.999291 0.043 Uiso 1 1 calc R . . . .
C71 C 0.1758(5) 0.8626(5) 0.2245(3) 0.213(4) Uani 1 1 d D . . . .
H71A H 0.185113 0.885794 0.180496 0.319 Uiso 1 1 calc GR . . . .
H71B H 0.142227 0.885489 0.253555 0.319 Uiso 1 1 calc GR . . . .
H71C H 0.152945 0.823569 0.209944 0.319 Uiso 1 1 calc GR . . . .
C72 C 0.2455(4) 0.8519(4) 0.2681(5) 0.186(3) Uani 1 1 d D U . . .
H72A H 0.240872 0.859716 0.320853 0.223 Uiso 1 1 calc R . . . .
H72B H 0.285897 0.877243 0.251187 0.223 Uiso 1 1 calc R . . . .
C73 C 0.2597(6) 0.7769(5) 0.2518(5) 0.218(4) Uani 1 1 d D . . . .
H73A H 0.229622 0.751467 0.282633 0.261 Uiso 1 1 calc R . . . .
H73B H 0.246014 0.767134 0.199564 0.261 Uiso 1 1 calc R . . . .
C74 C 0.3405(6) 0.7662(4) 0.2708(7) 0.289(8) Uani 1 1 d D . . . .
H74A H 0.368518 0.795283 0.242444 0.346 Uiso 1 1 calc R . . . .
H74B H 0.351728 0.775984 0.323450 0.346 Uiso 1 1 calc R . . . .
C75 C 0.3676(5) 0.7072(3) 0.2584(5) 0.183(4) Uani 1 1 d . . . . .
H75A H 0.367755 0.699950 0.204969 0.220 Uiso 1 1 calc R . . . .
H75B H 0.334767 0.676684 0.278706 0.220 Uiso 1 1 calc R . . . .
C76 C 0.4425(5) 0.7008(4) 0.2931(4) 0.208(5) Uani 1 1 d . . . . .
H76A H 0.475691 0.728766 0.270133 0.312 Uiso 1 1 calc GR . . . .
H76B H 0.459541 0.659002 0.287209 0.312 Uiso 1 1 calc GR . . . .
H76C H 0.442671 0.710281 0.345507 0.312 Uiso 1 1 calc GR . . . .
H1C H 0.2691(14) 0.6717(11) 0.9286(14) 0.051(7) 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
Cr1 P1 2.2922(5) . ?
Cr1 Si1 2.3590(6) . ?
Cr1 N1 1.7747(15) . ?
Cr1 C8 2.2099(17) . ?
Cr1 C9 2.1947(18) . ?
Cr1 C10 2.1892(18) . ?
Cr1 C11 2.2185(18) . ?
Cr1 C12 2.2279(17) . ?
Cr2 P2 2.3836(5) . ?
Cr2 N2 1.8984(15) . ?
Cr2 C40 2.2219(17) . ?
Cr2 C41 2.2685(19) . ?
Cr2 C42 2.2704(19) . ?
Cr2 C43 2.3008(19) . ?
Cr2 C44 2.2795(18) . ?
P1 C1 1.8407(19) . ?
P1 C13 1.844(2) . ?
P1 C19 1.8536(19) . ?
P2 C33 1.8316(18) . ?
P2 C45 1.827(2) . ?
P2 C51 1.8217(19) . ?
Si1 C65 1.899(2) . ?
N1 N2 1.175(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.407(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.375(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.392(3) . ?
C6 C7 1.516(3) . ?
C7 C8 1.509(3) . ?
C8 C9 1.434(3) . ?
C8 C12 1.428(3) . ?
C9 C10 1.423(3) . ?
C9 C31 1.500(3) . ?
C10 C11 1.436(3) . ?
C10 C29 1.506(3) . ?
C11 C12 1.431(3) . ?
C11 C27 1.508(3) . ?
C12 C25 1.506(3) . ?
C13 C14 1.387(3) . ?
C13 C18 1.394(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.389(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.374(3) . ?
C23 C24 1.387(3) . ?
C25 C26 1.531(3) . ?
C27 C28 1.525(3) . ?
C29 C30 1.528(3) . ?
C31 C32 1.530(3) . ?
C33 C34 1.393(3) . ?
C33 C38 1.410(3) . ?
C34 C35 1.388(3) . ?
C35 C36 1.374(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.397(3) . ?
C38 C39 1.521(3) . ?
C39 C40 1.518(3) . ?
C40 C41 1.432(3) . ?
C40 C44 1.438(3) . ?
C41 C42 1.421(3) . ?
C41 C59 1.507(3) . ?
C42 C43 1.439(3) . ?
C42 C61 1.510(3) . ?
C43 C44 1.412(3) . ?
C43 C63 1.515(3) . ?
C44 C57 1.508(3) . ?
C45 C46 1.396(3) . ?
C45 C50 1.392(3) . ?
C46 C47 1.385(3) . ?
C47 C48 1.385(3) . ?
C48 C49 1.379(3) . ?
C49 C50 1.391(3) . ?
C51 C52 1.395(3) . ?
C51 C56 1.396(3) . ?
C52 C53 1.387(3) . ?
C53 C54 1.380(3) . ?
C54 C55 1.386(3) . ?
C55 C56 1.380(3) . ?
C57 C58 1.525(3) . ?
C59 C60 1.524(3) . ?
C61 C62 1.527(3) . ?
C63 C64 1.483(4) . ?
C65 C66 1.401(3) . ?
C65 C70 1.390(3) . ?
C66 C67 1.387(3) . ?
C67 C68 1.373(4) . ?
C68 C69 1.385(4) . ?
C69 C70 1.387(3) . ?
C71 C72 1.425(7) . ?
C72 C73 1.667(12) . ?
C73 C74 1.462(8) . ?
C74 C75 1.387(10) . ?
C75 C76 1.424(11) . ?

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 Cr1 Si1 118.40(2) . . ?
N1 Cr1 P1 89.67(5) . . ?
N1 Cr1 Si1 76.27(5) . . ?
N1 Cr1 C8 135.42(7) . . ?
N1 Cr1 C9 102.12(7) . . ?
N1 Cr1 C10 98.12(7) . . ?
N1 Cr1 C11 126.94(7) . . ?
N1 Cr1 C12 161.42(7) . . ?
C8 Cr1 P1 83.93(5) . . ?
C8 Cr1 Si1 143.91(5) . . ?
C8 Cr1 C11 62.83(7) . . ?
C8 Cr1 C12 37.54(7) . . ?
C9 Cr1 P1 102.24(5) . . ?
C9 Cr1 Si1 139.22(5) . . ?
C9 Cr1 C8 37.99(7) . . ?
C9 Cr1 C11 63.34(7) . . ?
C9 Cr1 C12 63.35(7) . . ?
C10 Cr1 P1 140.11(5) . . ?
C10 Cr1 Si1 101.43(5) . . ?
C10 Cr1 C8 63.21(7) . . ?
C10 Cr1 C9 37.87(7) . . ?
C10 Cr1 C11 38.02(7) . . ?
C10 Cr1 C12 63.30(7) . . ?
C11 Cr1 P1 141.77(5) . . ?
C11 Cr1 Si1 84.80(5) . . ?
C11 Cr1 C12 37.56(7) . . ?
C12 Cr1 P1 104.29(5) . . ?
C12 Cr1 Si1 106.62(5) . . ?
N2 Cr2 P2 98.09(5) . . ?
N2 Cr2 C40 158.42(7) . . ?
N2 Cr2 C41 122.48(7) . . ?
N2 Cr2 C42 106.36(7) . . ?
N2 Cr2 C43 121.08(7) . . ?
N2 Cr2 C44 155.17(7) . . ?
C40 Cr2 P2 88.50(5) . . ?
C40 Cr2 C41 37.17(7) . . ?
C40 Cr2 C42 61.60(7) . . ?
C40 Cr2 C43 61.22(7) . . ?
C40 Cr2 C44 37.23(7) . . ?
C41 Cr2 P2 112.43(5) . . ?
C41 Cr2 C42 36.49(7) . . ?
C41 Cr2 C43 60.96(7) . . ?
C41 Cr2 C44 61.44(7) . . ?
C42 Cr2 P2 148.20(5) . . ?
C42 Cr2 C43 36.70(7) . . ?
C42 Cr2 C44 60.97(7) . . ?
C43 Cr2 P2 137.79(5) . . ?
C44 Cr2 P2 102.36(5) . . ?
C44 Cr2 C43 35.91(7) . . ?
C1 P1 Cr1 113.03(6) . . ?
C1 P1 C13 102.86(9) . . ?
C1 P1 C19 101.04(9) . . ?
C13 P1 Cr1 119.10(6) . . ?
C13 P1 C19 101.23(9) . . ?
C19 P1 Cr1 117.06(6) . . ?
C33 P2 Cr2 111.88(6) . . ?
C45 P2 Cr2 113.08(6) . . ?
C45 P2 C33 103.38(9) . . ?
C51 P2 Cr2 117.10(6) . . ?
C51 P2 C33 104.50(9) . . ?
C51 P2 C45 105.66(9) . . ?
C65 Si1 Cr1 123.16(6) . . ?
N2 N1 Cr1 177.81(15) . . ?
N1 N2 Cr2 176.44(14) . . ?
C2 C1 P1 122.27(16) . . ?
C2 C1 C6 119.45(18) . . ?
C6 C1 P1 118.26(15) . . ?
C3 C2 C1 121.0(2) . . ?
C4 C3 C2 119.7(2) . . ?
C3 C4 C5 119.9(2) . . ?
C4 C5 C6 121.4(2) . . ?
C1 C6 C7 121.65(17) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 119.80(19) . . ?
C8 C7 C6 115.67(16) . . ?
C7 C8 Cr1 127.91(13) . . ?
C9 C8 Cr1 70.43(10) . . ?
C9 C8 C7 124.42(17) . . ?
C12 C8 Cr1 71.92(10) . . ?
C12 C8 C7 126.83(17) . . ?
C12 C8 C9 108.51(16) . . ?
C8 C9 Cr1 71.58(10) . . ?
C8 C9 C31 125.89(18) . . ?
C10 C9 Cr1 70.86(10) . . ?
C10 C9 C8 107.65(16) . . ?
C10 C9 C31 126.23(18) . . ?
C31 C9 Cr1 127.24(14) . . ?
C9 C10 Cr1 71.27(10) . . ?
C9 C10 C11 108.31(16) . . ?
C9 C10 C29 126.36(18) . . ?
C11 C10 Cr1 72.09(10) . . ?
C11 C10 C29 125.33(18) . . ?
C29 C10 Cr1 123.05(14) . . ?
C10 C11 Cr1 69.88(10) . . ?
C10 C11 C27 125.67(17) . . ?
C12 C11 Cr1 71.58(10) . . ?
C12 C11 C10 107.88(16) . . ?
C12 C11 C27 125.32(17) . . ?
C27 C11 Cr1 133.55(13) . . ?
C8 C12 Cr1 70.55(10) . . ?
C8 C12 C11 107.66(16) . . ?
C8 C12 C25 126.60(17) . . ?
C11 C12 Cr1 70.86(10) . . ?
C11 C12 C25 125.59(17) . . ?
C25 C12 Cr1 127.46(13) . . ?
C14 C13 P1 120.21(15) . . ?
C14 C13 C18 117.82(19) . . ?
C18 C13 P1 121.96(16) . . ?
C15 C14 C13 121.3(2) . . ?
C16 C15 C14 120.3(2) . . ?
C17 C16 C15 119.3(2) . . ?
C16 C17 C18 120.6(2) . . ?
C17 C18 C13 120.7(2) . . ?
C20 C19 P1 123.52(15) . . ?
C20 C19 C24 117.75(18) . . ?
C24 C19 P1 118.71(15) . . ?
C19 C20 C21 121.1(2) . . ?
C22 C21 C20 120.1(2) . . ?
C23 C22 C21 119.4(2) . . ?
C22 C23 C24 120.6(2) . . ?
C23 C24 C19 121.1(2) . . ?
C12 C25 C26 113.04(18) . . ?
C11 C27 C28 112.47(17) . . ?
C10 C29 C30 113.9(2) . . ?
C9 C31 C32 111.3(2) . . ?
C34 C33 P2 120.65(14) . . ?
C34 C33 C38 119.53(17) . . ?
C38 C33 P2 119.78(15) . . ?
C35 C34 C33 121.4(2) . . ?
C36 C35 C34 119.3(2) . . ?
C35 C36 C37 120.10(19) . . ?
C36 C37 C38 121.9(2) . . ?
C33 C38 C39 123.28(17) . . ?
C37 C38 C33 117.77(19) . . ?
C37 C38 C39 118.95(18) . . ?
C40 C39 C38 117.00(16) . . ?
C39 C40 Cr2 121.61(12) . . ?
C41 C40 Cr2 73.18(10) . . ?
C41 C40 C39 124.00(17) . . ?
C41 C40 C44 108.13(16) . . ?
C44 C40 Cr2 73.56(10) . . ?
C44 C40 C39 127.80(17) . . ?
C40 C41 Cr2 69.65(10) . . ?
C40 C41 C59 125.44(18) . . ?
C42 C41 Cr2 71.83(11) . . ?
C42 C41 C40 107.50(17) . . ?
C42 C41 C59 127.05(18) . . ?
C59 C41 Cr2 123.29(13) . . ?
C41 C42 Cr2 71.68(10) . . ?
C41 C42 C43 108.25(17) . . ?
C41 C42 C61 127.69(19) . . ?
C43 C42 Cr2 72.80(11) . . ?
C43 C42 C61 123.94(19) . . ?
C61 C42 Cr2 124.41(13) . . ?
C42 C43 Cr2 70.51(11) . . ?
C42 C43 C63 125.85(19) . . ?
C44 C43 Cr2 71.22(11) . . ?
C44 C43 C42 108.10(17) . . ?
C44 C43 C63 126.01(19) . . ?
C63 C43 Cr2 125.52(15) . . ?
C40 C44 Cr2 69.21(10) . . ?
C40 C44 C57 127.38(18) . . ?
C43 C44 Cr2 72.87(11) . . ?
C43 C44 C40 107.89(16) . . ?
C43 C44 C57 124.46(18) . . ?
C57 C44 Cr2 128.15(14) . . ?
C46 C45 P2 122.06(15) . . ?
C50 C45 P2 118.67(15) . . ?
C50 C45 C46 119.27(19) . . ?
C47 C46 C45 120.50(19) . . ?
C46 C47 C48 119.8(2) . . ?
C49 C48 C47 120.2(2) . . ?
C48 C49 C50 120.4(2) . . ?
C49 C50 C45 119.8(2) . . ?
C52 C51 P2 123.56(15) . . ?
C52 C51 C56 118.72(18) . . ?
C56 C51 P2 117.71(15) . . ?
C53 C52 C51 120.39(19) . . ?
C54 C53 C52 120.1(2) . . ?
C53 C54 C55 120.1(2) . . ?
C56 C55 C54 120.0(2) . . ?
C55 C56 C51 120.7(2) . . ?
C44 C57 C58 112.07(19) . . ?
C41 C59 C60 112.48(17) . . ?
C42 C61 C62 112.41(18) . . ?
C64 C63 C43 116.0(2) . . ?
C66 C65 Si1 121.75(16) . . ?
C70 C65 Si1 121.59(15) . . ?
C70 C65 C66 116.66(19) . . ?
C67 C66 C65 121.5(2) . . ?
C68 C67 C66 120.4(2) . . ?
C67 C68 C69 119.5(2) . . ?
C68 C69 C70 119.8(2) . . ?
C69 C70 C65 122.1(2) . . ?
C71 C72 C73 101.4(8) . . ?
C74 C73 C72 105.8(8) . . ?
C75 C74 C73 117.0(10) . . ?
C74 C75 C76 110.0(8) . . ?

_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 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1907374'
loop_
_audit_author_name
_audit_author_address
LCrN
;Peking University
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H48 Cr P'
_chemical_formula_sum            'C40 H48 Cr P'
_chemical_formula_weight         611.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr C H P N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9809(3)
_cell_length_b                   19.7635(6)
_cell_length_c                   20.9170(7)
_cell_angle_alpha                102.713(3)
_cell_angle_beta                 97.631(3)
_cell_angle_gamma                101.586(3)
_cell_volume                     3486.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.3830
_cell_measurement_theta_min      3.8530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79021
_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            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_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  0.0376
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33298
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.542
_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 0.974
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  31.00   0.50    5.50    --   -1.60 -82.00 120.00  100
  2  ω    -34.00  29.00   0.50    5.50    --   -1.60 -77.00 -90.00  126
  3  ω    -50.00 -24.00   0.50    5.50    --    1.90 -38.00 150.00   52
  4  ω    -57.00 -32.00   0.50    5.50    --    1.90 -57.00 120.00   50
  5  ω    -88.00  23.00   0.50    5.50    --    1.90 -57.00   0.00  222
;
_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      -0.0442808000
_diffrn_orient_matrix_UB_12      0.0185310000
_diffrn_orient_matrix_UB_13      0.0200345000
_diffrn_orient_matrix_UB_21      -0.0496472000
_diffrn_orient_matrix_UB_22      -0.0329969000
_diffrn_orient_matrix_UB_23      -0.0005066000
_diffrn_orient_matrix_UB_31      0.0480111000
_diffrn_orient_matrix_UB_32      -0.0016280000
_diffrn_orient_matrix_UB_33      0.0291499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                10777
_reflns_number_total             13363
_reflns_odcompleteness_completeness 94.97
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         13363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.043
_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)+(0.0439P)²+1.1901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0990
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C13(H13a,H13b), C15(H15a,H15b), C17(H17a,H17b), C19(H19a,H19b),
 C47(H47a,H47b), C53(H53a,H53b), C55(H55a,H55b), C57(H57a,H57b), C59(H59a,H59b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C42(H42), C43(H43),
  C44(H44), C45(H45), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C16(H16a,H16b,H16c), C18(H18a,H18b,H18c), C20(H20a,H20b,
 H20c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C40(H40a,
 H40b,H40c), C54(H54a,H54b,H54c), C56(H56a,H56b,H56c), C58(H58a,H58b,H58c),
 C60(H60a,H60b,H60c), C77(H77a,H77b,H77c), C78(H78a,H78b,H78c), C79(H79a,H79b,
 H79c), C80(H80a,H80b,H80c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.43552(3) 0.82205(2) 0.86778(2) 0.01891(8) Uani 1 1 d . . . . .
P1 P 0.44404(6) 0.70523(3) 0.80602(2) 0.02170(11) Uani 1 1 d . . . . .
C1 C 0.5479(2) 0.71130(10) 0.73680(9) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.6601(2) 0.67325(11) 0.72349(10) 0.0286(4) Uani 1 1 d . . . . .
H2 H 0.688124 0.645965 0.751967 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7310(3) 0.67528(12) 0.66852(11) 0.0346(5) Uani 1 1 d . . . . .
H3 H 0.806574 0.650067 0.660670 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6884(3) 0.71499(12) 0.62571(10) 0.0345(5) Uani 1 1 d . . . . .
H4 H 0.734729 0.716339 0.588654 0.041 Uiso 1 1 calc R . . . .
C5 C 0.5765(3) 0.75292(11) 0.63792(9) 0.0296(4) Uani 1 1 d . . . . .
H5 H 0.548511 0.779373 0.608626 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5048(2) 0.75231(10) 0.69315(9) 0.0241(4) Uani 1 1 d . . . . .
C7 C 0.3769(2) 0.79168(10) 0.70068(9) 0.0243(4) Uani 1 1 d . . . . .
H7A H 0.371993 0.817307 0.666173 0.029 Uiso 1 1 calc R . . . .
H7B H 0.279673 0.756304 0.692012 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3879(2) 0.84407(10) 0.76668(9) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.2575(2) 0.85168(10) 0.79833(9) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.3111(2) 0.90889(10) 0.85698(9) 0.0236(4) Uani 1 1 d . . . . .
C11 C 0.4727(2) 0.93654(10) 0.86128(9) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.5203(2) 0.89679(10) 0.80489(9) 0.0208(4) Uani 1 1 d . . . . .
C13 C 0.6797(2) 0.91135(11) 0.78796(9) 0.0240(4) Uani 1 1 d . . . . .
H13A H 0.711096 0.866701 0.776479 0.029 Uiso 1 1 calc R . . . .
H13B H 0.752193 0.942198 0.826917 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6869(3) 0.94646(13) 0.73024(11) 0.0350(5) Uani 1 1 d . . . . .
H14A H 0.618355 0.915308 0.691034 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.790680 0.955462 0.721902 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.656087 0.990757 0.741351 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.5735(3) 1.00007(11) 0.91343(9) 0.0292(4) Uani 1 1 d . . . . .
H15A H 0.671258 0.989100 0.927597 0.035 Uiso 1 1 calc R . . . .
H15B H 0.523923 1.008500 0.951939 0.035 Uiso 1 1 calc R . . . .
C16 C 0.6053(3) 1.06775(12) 0.88956(12) 0.0457(6) Uani 1 1 d . . . . .
H16A H 0.661249 1.061081 0.853532 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.665634 1.106599 0.925623 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.509053 1.078426 0.874420 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.0920(2) 0.81251(11) 0.77030(10) 0.0286(4) Uani 1 1 d . . . . .
H17A H 0.033457 0.813969 0.806138 0.034 Uiso 1 1 calc R . . . .
H17B H 0.087431 0.762886 0.749867 0.034 Uiso 1 1 calc R . . . .
C18 C 0.0200(3) 0.84584(13) 0.71850(12) 0.0395(5) Uani 1 1 d . . . . .
H18A H 0.069653 0.839034 0.680448 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.033356 0.896008 0.737501 0.059 Uiso 1 1 calc GR . . . .
H18C H -0.088343 0.823452 0.704939 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.2117(3) 0.93802(12) 0.90356(11) 0.0332(5) Uani 1 1 d . . . . .
H19A H 0.269830 0.952189 0.948830 0.040 Uiso 1 1 calc R . . . .
H19B H 0.121904 0.900353 0.901430 0.040 Uiso 1 1 calc R . . . .
C20 C 0.1573(4) 1.00166(15) 0.88781(16) 0.0575(8) Uani 1 1 d . . . . .
H20A H 0.101978 0.988530 0.842665 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.245166 1.040567 0.893186 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.090350 1.016029 0.917652 0.086 Uiso 1 1 calc GR . . . .
C21 C 0.2601(2) 0.64333(10) 0.76145(10) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.2389(3) 0.60452(11) 0.69528(10) 0.0329(5) Uani 1 1 d . . . . .
H22 H 0.319221 0.610557 0.671651 0.039 Uiso 1 1 calc R . . . .
C23 C 0.0987(3) 0.55692(13) 0.66443(12) 0.0423(6) Uani 1 1 d . . . . .
H23 H 0.085594 0.532082 0.620013 0.051 Uiso 1 1 calc R . . . .
C24 C -0.0213(3) 0.54591(13) 0.69863(13) 0.0424(6) Uani 1 1 d . . . . .
H24 H -0.113790 0.512967 0.677922 0.051 Uiso 1 1 calc R . . . .
C25 C -0.0025(3) 0.58438(12) 0.76398(13) 0.0407(6) Uani 1 1 d . . . . .
H25 H -0.083059 0.577592 0.787360 0.049 Uiso 1 1 calc R . . . .
C26 C 0.1362(2) 0.63321(12) 0.79503(11) 0.0329(5) Uani 1 1 d . . . . .
H26 H 0.146708 0.659516 0.838791 0.039 Uiso 1 1 calc R . . . .
C27 C 0.5347(2) 0.65193(10) 0.85381(9) 0.0257(4) Uani 1 1 d . . . . .
C28 C 0.6926(3) 0.67172(12) 0.87887(11) 0.0329(5) Uani 1 1 d . . . . .
H28 H 0.753922 0.710125 0.868363 0.039 Uiso 1 1 calc R . . . .
C29 C 0.7601(3) 0.63503(13) 0.91929(12) 0.0406(6) Uani 1 1 d . . . . .
H29 H 0.866549 0.647805 0.934268 0.049 Uiso 1 1 calc R . . . .
C30 C 0.6708(3) 0.57998(13) 0.93738(12) 0.0428(6) Uani 1 1 d . . . . .
H30 H 0.716175 0.555825 0.965014 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5141(3) 0.56082(13) 0.91435(12) 0.0452(6) Uani 1 1 d . . . . .
H31 H 0.452927 0.524272 0.927395 0.054 Uiso 1 1 calc R . . . .
C32 C 0.4457(3) 0.59543(12) 0.87177(11) 0.0352(5) Uani 1 1 d . . . . .
H32 H 0.339853 0.580745 0.855208 0.042 Uiso 1 1 calc R . . . .
C33 C 0.6343(2) 0.82861(10) 0.93213(9) 0.0234(4) Uani 1 1 d . . . . .
C34 C 0.6025(2) 0.80043(10) 0.98361(9) 0.0248(4) Uani 1 1 d . . . . .
C35 C 0.4370(2) 0.77557(10) 0.98662(9) 0.0249(4) Uani 1 1 d . . . . .
C36 C 0.3315(2) 0.78448(10) 0.93839(9) 0.0239(4) Uani 1 1 d . . . . .
C37 C 0.7988(2) 0.85729(13) 0.92439(11) 0.0335(5) Uani 1 1 d . . . . .
H37A H 0.808146 0.841726 0.878595 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.868572 0.839791 0.951857 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.823770 0.908536 0.937829 0.050 Uiso 1 1 calc GR . . . .
C38 C 0.7223(3) 0.79271(13) 1.03835(11) 0.0373(5) Uani 1 1 d . . . . .
H38A H 0.710515 0.743111 1.037378 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.708006 0.818238 1.080894 0.056 Uiso 1 1 calc GR . . . .
H38C H 0.824113 0.811919 1.031383 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.3973(3) 0.74360(13) 1.04340(11) 0.0366(5) Uani 1 1 d . . . . .
H39A H 0.287632 0.734629 1.041896 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.449797 0.776333 1.085104 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.429247 0.699541 1.039231 0.055 Uiso 1 1 calc GR . . . .
C40 C 0.1603(2) 0.76793(12) 0.94146(11) 0.0331(5) Uani 1 1 d . . . . .
H40A H 0.140038 0.804724 0.975216 0.050 Uiso 1 1 calc GR . . . .
H40B H 0.131604 0.722799 0.952087 0.050 Uiso 1 1 calc GR . . . .
H40C H 0.101116 0.765821 0.899031 0.050 Uiso 1 1 calc GR . . . .
Cr2 Cr 0.61715(3) 0.25812(2) 0.59447(2) 0.01901(8) Uani 1 1 d . . . . .
P2 P 0.55032(6) 0.20294(3) 0.68338(2) 0.01995(11) Uani 1 1 d . . . . .
C41 C 0.4925(2) 0.26691(10) 0.74768(9) 0.0217(4) Uani 1 1 d . . . . .
C42 C 0.3551(2) 0.24711(11) 0.77087(9) 0.0253(4) Uani 1 1 d . . . . .
H42 H 0.291193 0.201725 0.752466 0.030 Uiso 1 1 calc R . . . .
C43 C 0.3130(2) 0.29425(12) 0.82096(10) 0.0307(5) Uani 1 1 d . . . . .
H43 H 0.220789 0.280697 0.835562 0.037 Uiso 1 1 calc R . . . .
C44 C 0.4079(3) 0.36094(12) 0.84883(10) 0.0337(5) Uani 1 1 d . . . . .
H44 H 0.381796 0.392140 0.883392 0.040 Uiso 1 1 calc R . . . .
C45 C 0.5433(3) 0.38189(12) 0.82538(10) 0.0310(5) Uani 1 1 d . . . . .
H45 H 0.606205 0.427416 0.844319 0.037 Uiso 1 1 calc R . . . .
C46 C 0.5868(2) 0.33642(11) 0.77437(9) 0.0241(4) Uani 1 1 d . . . . .
C47 C 0.7384(2) 0.36234(11) 0.75241(9) 0.0256(4) Uani 1 1 d . . . . .
H47A H 0.779635 0.412176 0.775910 0.031 Uiso 1 1 calc R . . . .
H47B H 0.810952 0.336055 0.767027 0.031 Uiso 1 1 calc R . . . .
C48 C 0.7345(2) 0.35609(10) 0.67877(9) 0.0216(4) Uani 1 1 d . . . . .
C49 C 0.6279(2) 0.37710(10) 0.63482(10) 0.0227(4) Uani 1 1 d . . . . .
C50 C 0.6757(2) 0.36683(10) 0.57179(10) 0.0244(4) Uani 1 1 d . . . . .
C51 C 0.8123(2) 0.34013(10) 0.57701(10) 0.0253(4) Uani 1 1 d . . . . .
C52 C 0.8502(2) 0.33450(10) 0.64353(10) 0.0238(4) Uani 1 1 d . . . . .
C53 C 0.6041(3) 0.38753(12) 0.51175(11) 0.0336(5) Uani 1 1 d . . . . .
H53A H 0.493756 0.381123 0.510709 0.040 Uiso 1 1 calc R . . . .
H53B H 0.618451 0.355967 0.471622 0.040 Uiso 1 1 calc R . . . .
C54 C 0.6735(3) 0.46448(14) 0.51195(14) 0.0509(7) Uani 1 1 d . . . . .
H54A H 0.628538 0.474167 0.471660 0.076 Uiso 1 1 calc GR . . . .
H54B H 0.783307 0.471625 0.514600 0.076 Uiso 1 1 calc GR . . . .
H54C H 0.652440 0.496174 0.549712 0.076 Uiso 1 1 calc GR . . . .
C55 C 0.9036(3) 0.32358(13) 0.52178(12) 0.0375(5) Uani 1 1 d . . . . .
H55A H 0.952410 0.285547 0.528680 0.045 Uiso 1 1 calc R . . . .
H55B H 0.831465 0.305581 0.479649 0.045 Uiso 1 1 calc R . . . .
C56 C 1.0250(3) 0.38410(16) 0.51598(15) 0.0547(7) Uani 1 1 d . . . . .
H56A H 1.071536 0.368784 0.478283 0.082 Uiso 1 1 calc GR . . . .
H56B H 1.102607 0.399867 0.555813 0.082 Uiso 1 1 calc GR . . . .
H56C H 0.979159 0.422733 0.510098 0.082 Uiso 1 1 calc GR . . . .
C57 C 0.4949(2) 0.40860(11) 0.65321(11) 0.0285(4) Uani 1 1 d . . . . .
H57A H 0.436737 0.379450 0.677496 0.034 Uiso 1 1 calc R . . . .
H57B H 0.426286 0.406930 0.612648 0.034 Uiso 1 1 calc R . . . .
C58 C 0.5460(3) 0.48578(12) 0.69574(13) 0.0416(6) Uani 1 1 d . . . . .
H58A H 0.599400 0.515465 0.671244 0.062 Uiso 1 1 calc GR . . . .
H58B H 0.613787 0.487943 0.736071 0.062 Uiso 1 1 calc GR . . . .
H58C H 0.456766 0.502359 0.706601 0.062 Uiso 1 1 calc GR . . . .
C59 C 0.9943(2) 0.31685(12) 0.67448(11) 0.0297(4) Uani 1 1 d . . . . .
H59A H 1.034811 0.288624 0.639864 0.036 Uiso 1 1 calc R . . . .
H59B H 0.968472 0.288420 0.705561 0.036 Uiso 1 1 calc R . . . .
C60 C 1.1175(2) 0.38385(13) 0.71088(12) 0.0391(5) Uani 1 1 d . . . . .
H60A H 1.144774 0.411616 0.680023 0.059 Uiso 1 1 calc GR . . . .
H60B H 1.207388 0.370817 0.730029 0.059 Uiso 1 1 calc GR . . . .
H60C H 1.078262 0.411512 0.745615 0.059 Uiso 1 1 calc GR . . . .
C61 C 0.7159(2) 0.18225(10) 0.73022(10) 0.0235(4) Uani 1 1 d . . . . .
C62 C 0.7647(2) 0.20812(12) 0.79914(10) 0.0300(4) Uani 1 1 d . . . . .
H62 H 0.712910 0.237777 0.823724 0.036 Uiso 1 1 calc R . . . .
C63 C 0.8906(3) 0.18958(13) 0.83103(11) 0.0382(5) Uani 1 1 d . . . . .
H63 H 0.923244 0.207403 0.876883 0.046 Uiso 1 1 calc R . . . .
C64 C 0.9671(3) 0.14541(13) 0.79574(13) 0.0408(6) Uani 1 1 d . . . . .
H64 H 1.051056 0.133146 0.817500 0.049 Uiso 1 1 calc R . . . .
C65 C 0.9187(3) 0.11894(13) 0.72718(13) 0.0401(6) Uani 1 1 d . . . . .
H65 H 0.970502 0.088951 0.702977 0.048 Uiso 1 1 calc R . . . .
C66 C 0.7936(3) 0.13711(12) 0.69484(11) 0.0321(5) Uani 1 1 d . . . . .
H66 H 0.761308 0.118917 0.649009 0.039 Uiso 1 1 calc R . . . .
C67 C 0.4005(2) 0.12039(10) 0.67006(9) 0.0222(4) Uani 1 1 d . . . . .
C68 C 0.4103(2) 0.07372(11) 0.71079(11) 0.0310(5) Uani 1 1 d . . . . .
H68 H 0.495714 0.083884 0.744783 0.037 Uiso 1 1 calc R . . . .
C69 C 0.2947(3) 0.01238(12) 0.70140(12) 0.0357(5) Uani 1 1 d . . . . .
H69 H 0.302739 -0.018068 0.729171 0.043 Uiso 1 1 calc R . . . .
C70 C 0.1676(3) -0.00361(11) 0.65091(11) 0.0333(5) Uani 1 1 d . . . . .
H70 H 0.090452 -0.044988 0.644195 0.040 Uiso 1 1 calc R . . . .
C71 C 0.1563(3) 0.04231(12) 0.61056(11) 0.0352(5) Uani 1 1 d . . . . .
H71 H 0.070649 0.031705 0.576579 0.042 Uiso 1 1 calc R . . . .
C72 C 0.2706(2) 0.10407(12) 0.61987(10) 0.0304(5) Uani 1 1 d . . . . .
H72 H 0.260563 0.134761 0.592494 0.036 Uiso 1 1 calc R . . . .
C73 C 0.4005(2) 0.22072(10) 0.53743(9) 0.0224(4) Uani 1 1 d . . . . .
C74 C 0.3852(2) 0.15704(11) 0.49340(9) 0.0249(4) Uani 1 1 d . . . . .
C75 C 0.5263(2) 0.12892(11) 0.49105(9) 0.0271(4) Uani 1 1 d . . . . .
C76 C 0.6566(2) 0.16927(11) 0.53414(10) 0.0256(4) Uani 1 1 d . . . . .
C77 C 0.8089(3) 0.14612(12) 0.53180(12) 0.0357(5) Uani 1 1 d . . . . .
H77A H 0.843961 0.151877 0.491495 0.054 Uiso 1 1 calc GR . . . .
H77B H 0.792942 0.096895 0.532843 0.054 Uiso 1 1 calc GR . . . .
H77C H 0.885186 0.175055 0.569597 0.054 Uiso 1 1 calc GR . . . .
C78 C 0.5209(3) 0.05937(13) 0.44137(11) 0.0436(6) Uani 1 1 d . . . . .
H78A H 0.532833 0.068400 0.398858 0.065 Uiso 1 1 calc GR . . . .
H78B H 0.423321 0.026508 0.436920 0.065 Uiso 1 1 calc GR . . . .
H78C H 0.603140 0.039190 0.456908 0.065 Uiso 1 1 calc GR . . . .
C79 C 0.2335(3) 0.11173(13) 0.44949(11) 0.0376(5) Uani 1 1 d . . . . .
H79A H 0.210998 0.065786 0.459024 0.056 Uiso 1 1 calc GR . . . .
H79B H 0.242119 0.105799 0.403437 0.056 Uiso 1 1 calc GR . . . .
H79C H 0.151563 0.135021 0.458319 0.056 Uiso 1 1 calc GR . . . .
C80 C 0.2655(2) 0.25409(11) 0.54764(11) 0.0297(4) Uani 1 1 d . . . . .
H80A H 0.255267 0.262113 0.593633 0.045 Uiso 1 1 calc GR . . . .
H80B H 0.172489 0.222602 0.520196 0.045 Uiso 1 1 calc GR . . . .
H80C H 0.282999 0.298792 0.535574 0.045 Uiso 1 1 calc GR . . . .


_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
Cr1 P1 2.4061(6) . ?
Cr1 C8 2.2548(17) . ?
Cr1 C9 2.2679(18) . ?
Cr1 C10 2.2624(18) . ?
Cr1 C11 2.2570(18) . ?
Cr1 C12 2.2719(18) . ?
Cr1 C33 2.0511(18) . ?
Cr1 C36 2.0437(19) . ?
P1 C1 1.836(2) . ?
P1 C21 1.836(2) . ?
P1 C27 1.8340(19) . ?
C1 C2 1.395(3) . ?
C1 C6 1.413(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(3) . ?
C6 C7 1.518(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.510(3) . ?
C8 C9 1.437(3) . ?
C8 C12 1.422(3) . ?
C9 C10 1.425(3) . ?
C9 C17 1.502(3) . ?
C10 C11 1.427(3) . ?
C10 C19 1.506(3) . ?
C11 C12 1.433(3) . ?
C11 C15 1.505(3) . ?
C12 C13 1.507(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.521(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.522(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.394(3) . ?
C21 C26 1.397(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(3) . ?
C27 C32 1.390(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.354(3) . ?
C33 C37 1.516(3) . ?
C34 C35 1.483(3) . ?
C34 C38 1.519(3) . ?
C35 C36 1.356(3) . ?
C35 C39 1.513(3) . ?
C36 C40 1.519(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Cr2 P2 2.4360(5) . ?
Cr2 C48 2.2700(19) . ?
Cr2 C49 2.2944(18) . ?
Cr2 C50 2.2756(19) . ?
Cr2 C51 2.263(2) . ?
Cr2 C52 2.278(2) . ?
Cr2 C73 2.0427(19) . ?
Cr2 C76 2.0483(19) . ?
P2 C41 1.8377(19) . ?
P2 C61 1.8367(19) . ?
P2 C67 1.835(2) . ?
C41 C42 1.400(3) . ?
C41 C46 1.409(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(3) . ?
C46 C47 1.522(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.513(3) . ?
C48 C49 1.424(3) . ?
C48 C52 1.431(3) . ?
C49 C50 1.425(3) . ?
C49 C57 1.509(3) . ?
C50 C51 1.430(3) . ?
C50 C53 1.509(3) . ?
C51 C52 1.422(3) . ?
C51 C55 1.519(3) . ?
C52 C59 1.508(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.522(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.486(4) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.530(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.517(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.396(3) . ?
C61 C66 1.388(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.390(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.368(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.390(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.384(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.394(3) . ?
C67 C72 1.393(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.386(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.380(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.378(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.386(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.356(3) . ?
C73 C80 1.509(3) . ?
C74 C75 1.485(3) . ?
C74 C79 1.523(3) . ?
C75 C76 1.359(3) . ?
C75 C78 1.517(3) . ?
C76 C77 1.530(3) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 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
C8 Cr1 P1 84.85(5) . . ?
C8 Cr1 C9 37.06(7) . . ?
C8 Cr1 C10 61.41(7) . . ?
C8 Cr1 C11 61.26(7) . . ?
C8 Cr1 C12 36.61(7) . . ?
C9 Cr1 P1 102.48(5) . . ?
C9 Cr1 C12 61.57(7) . . ?
C10 Cr1 P1 139.13(5) . . ?
C10 Cr1 C9 36.65(7) . . ?
C10 Cr1 C12 61.55(7) . . ?
C11 Cr1 P1 141.85(5) . . ?
C11 Cr1 C9 61.37(7) . . ?
C11 Cr1 C10 36.82(7) . . ?
C11 Cr1 C12 36.88(7) . . ?
C12 Cr1 P1 105.13(5) . . ?
C33 Cr1 P1 90.73(6) . . ?
C33 Cr1 C8 133.60(8) . . ?
C33 Cr1 C9 161.21(8) . . ?
C33 Cr1 C10 128.85(8) . . ?
C33 Cr1 C11 100.05(7) . . ?
C33 Cr1 C12 102.32(7) . . ?
C36 Cr1 P1 93.77(6) . . ?
C36 Cr1 C8 143.30(8) . . ?
C36 Cr1 C9 109.01(7) . . ?
C36 Cr1 C10 100.11(7) . . ?
C36 Cr1 C11 123.68(7) . . ?
C36 Cr1 C12 160.18(7) . . ?
C36 Cr1 C33 83.02(8) . . ?
C1 P1 Cr1 110.80(6) . . ?
C1 P1 C21 100.88(9) . . ?
C21 P1 Cr1 117.78(6) . . ?
C27 P1 Cr1 116.01(6) . . ?
C27 P1 C1 106.66(9) . . ?
C27 P1 C21 103.13(9) . . ?
C2 C1 P1 122.23(15) . . ?
C2 C1 C6 119.18(18) . . ?
C6 C1 P1 118.46(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.36(19) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.55(19) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 123.24(17) . . ?
C5 C6 C1 118.41(18) . . ?
C5 C6 C7 118.22(17) . . ?
C6 C7 H7A 107.9 . . ?
C6 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 C6 117.80(15) . . ?
C8 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
C7 C8 Cr1 125.44(12) . . ?
C9 C8 Cr1 71.97(10) . . ?
C9 C8 C7 123.68(17) . . ?
C12 C8 Cr1 72.35(10) . . ?
C12 C8 C7 127.43(18) . . ?
C12 C8 C9 108.72(16) . . ?
C8 C9 Cr1 70.98(10) . . ?
C8 C9 C17 126.03(17) . . ?
C10 C9 Cr1 71.46(10) . . ?
C10 C9 C8 107.41(17) . . ?
C10 C9 C17 126.17(17) . . ?
C17 C9 Cr1 128.41(13) . . ?
C9 C10 Cr1 71.88(10) . . ?
C9 C10 C11 108.13(16) . . ?
C9 C10 C19 125.58(18) . . ?
C11 C10 Cr1 71.39(10) . . ?
C11 C10 C19 126.17(18) . . ?
C19 C10 Cr1 125.55(13) . . ?
C10 C11 Cr1 71.80(11) . . ?
C10 C11 C12 108.43(16) . . ?
C10 C11 C15 125.79(18) . . ?
C12 C11 Cr1 72.13(10) . . ?
C12 C11 C15 125.64(18) . . ?
C15 C11 Cr1 125.28(13) . . ?
C8 C12 Cr1 71.04(10) . . ?
C8 C12 C11 107.29(16) . . ?
C8 C12 C13 126.84(17) . . ?
C11 C12 Cr1 71.00(10) . . ?
C11 C12 C13 125.79(17) . . ?
C13 C12 Cr1 125.66(12) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.56(16) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 108.8 . . ?
C11 C15 H15B 108.8 . . ?
C11 C15 C16 113.60(17) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 C18 110.94(18) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 108.8 . . ?
C10 C19 H19B 108.8 . . ?
C10 C19 C20 113.60(19) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 122.73(17) . . ?
C22 C21 C26 118.0(2) . . ?
C26 C21 P1 119.23(16) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26 119.5 . . ?
C28 C27 P1 120.51(16) . . ?
C28 C27 C32 118.17(18) . . ?
C32 C27 P1 120.98(16) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.3(2) . . ?
C31 C32 H32 119.9 . . ?
C34 C33 Cr1 111.22(14) . . ?
C34 C33 C37 121.93(17) . . ?
C37 C33 Cr1 126.79(14) . . ?
C33 C34 C35 116.96(17) . . ?
C33 C34 C38 125.31(19) . . ?
C35 C34 C38 117.73(17) . . ?
C34 C35 C39 118.38(17) . . ?
C36 C35 C34 117.07(17) . . ?
C36 C35 C39 124.54(19) . . ?
C35 C36 Cr1 111.25(14) . . ?
C35 C36 C40 120.78(18) . . ?
C40 C36 Cr1 127.96(14) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C48 Cr2 P2 84.70(5) . . ?
C48 Cr2 C49 36.35(6) . . ?
C48 Cr2 C50 60.67(7) . . ?
C48 Cr2 C52 36.69(7) . . ?
C49 Cr2 P2 105.19(5) . . ?
C50 Cr2 P2 141.32(5) . . ?
C50 Cr2 C49 36.34(7) . . ?
C50 Cr2 C52 60.83(7) . . ?
C51 Cr2 P2 138.55(5) . . ?
C51 Cr2 C48 61.09(7) . . ?
C51 Cr2 C49 61.11(7) . . ?
C51 Cr2 C50 36.74(7) . . ?
C51 Cr2 C52 36.49(7) . . ?
C52 Cr2 P2 102.06(5) . . ?
C52 Cr2 C49 60.92(7) . . ?
C73 Cr2 P2 94.13(5) . . ?
C73 Cr2 C48 134.58(7) . . ?
C73 Cr2 C49 102.47(7) . . ?
C73 Cr2 C50 98.41(7) . . ?
C73 Cr2 C51 126.19(7) . . ?
C73 Cr2 C52 159.23(7) . . ?
C73 Cr2 C76 82.53(8) . . ?
C76 Cr2 P2 96.33(6) . . ?
C76 Cr2 C48 142.83(7) . . ?
C76 Cr2 C49 157.37(8) . . ?
C76 Cr2 C50 121.45(7) . . ?
C76 Cr2 C51 97.95(8) . . ?
C76 Cr2 C52 108.16(8) . . ?
C41 P2 Cr2 109.76(6) . . ?
C61 P2 Cr2 113.24(6) . . ?
C61 P2 C41 102.68(9) . . ?
C67 P2 Cr2 123.82(6) . . ?
C67 P2 C41 103.47(9) . . ?
C67 P2 C61 101.53(9) . . ?
C42 C41 P2 120.50(15) . . ?
C42 C41 C46 119.31(17) . . ?
C46 C41 P2 120.20(14) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(2) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.99(19) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(2) . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C47 122.85(17) . . ?
C45 C46 C41 118.43(19) . . ?
C45 C46 C47 118.63(18) . . ?
C46 C47 H47A 107.9 . . ?
C46 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C48 C47 C46 117.71(16) . . ?
C48 C47 H47A 107.9 . . ?
C48 C47 H47B 107.9 . . ?
C47 C48 Cr2 126.12(13) . . ?
C49 C48 Cr2 72.76(11) . . ?
C49 C48 C47 126.90(17) . . ?
C49 C48 C52 108.57(16) . . ?
C52 C48 Cr2 71.98(11) . . ?
C52 C48 C47 124.24(17) . . ?
C48 C49 Cr2 70.89(10) . . ?
C48 C49 C50 107.38(16) . . ?
C48 C49 C57 125.94(17) . . ?
C50 C49 Cr2 71.11(10) . . ?
C50 C49 C57 126.59(17) . . ?
C57 C49 Cr2 126.08(13) . . ?
C49 C50 Cr2 72.55(11) . . ?
C49 C50 C51 108.48(16) . . ?
C49 C50 C53 125.77(17) . . ?
C51 C50 Cr2 71.16(11) . . ?
C51 C50 C53 125.49(18) . . ?
C53 C50 Cr2 126.76(14) . . ?
C50 C51 Cr2 72.10(11) . . ?
C50 C51 C55 125.78(18) . . ?
C52 C51 Cr2 72.34(11) . . ?
C52 C51 C50 107.86(17) . . ?
C52 C51 C55 126.32(18) . . ?
C55 C51 Cr2 122.99(14) . . ?
C48 C52 Cr2 71.33(11) . . ?
C48 C52 C59 125.14(17) . . ?
C51 C52 Cr2 71.17(11) . . ?
C51 C52 C48 107.68(16) . . ?
C51 C52 C59 126.87(17) . . ?
C59 C52 Cr2 127.86(14) . . ?
C50 C53 H53A 109.1 . . ?
C50 C53 H53B 109.1 . . ?
C50 C53 C54 112.68(19) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 108.3 . . ?
C51 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 C51 116.1(2) . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C57 H57A 108.9 . . ?
C49 C57 H57B 108.9 . . ?
C49 C57 C58 113.44(17) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C59 H59A 109.3 . . ?
C52 C59 H59B 109.3 . . ?
C52 C59 C60 111.54(17) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 P2 123.52(15) . . ?
C66 C61 P2 117.62(15) . . ?
C66 C61 C62 118.84(18) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(2) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(2) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(2) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(2) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.6(2) . . ?
C65 C66 H66 119.7 . . ?
C68 C67 P2 121.42(15) . . ?
C72 C67 P2 120.32(15) . . ?
C72 C67 C68 118.22(19) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 121.02(19) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(2) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(2) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 121.0(2) . . ?
C72 C71 H71 119.5 . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.29(19) . . ?
C71 C72 H72 119.9 . . ?
C74 C73 Cr2 112.17(14) . . ?
C74 C73 C80 122.51(18) . . ?
C80 C73 Cr2 124.92(14) . . ?
C73 C74 C75 116.66(18) . . ?
C73 C74 C79 124.60(18) . . ?
C75 C74 C79 118.67(18) . . ?
C74 C75 C78 120.11(19) . . ?
C76 C75 C74 116.43(17) . . ?
C76 C75 C78 123.45(19) . . ?
C75 C76 Cr2 112.01(14) . . ?
C75 C76 C77 119.47(18) . . ?
C77 C76 Cr2 128.50(15) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C73 C80 H80A 109.5 . . ?
C73 C80 H80B 109.5 . . ?
C73 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 P1 C1 C2 133.79(15) . . . . ?
Cr1 P1 C1 C6 -50.47(16) . . . . ?
Cr1 P1 C21 C22 132.36(15) . . . . ?
Cr1 P1 C21 C26 -48.89(18) . . . . ?
Cr1 P1 C27 C28 -68.49(18) . . . . ?
Cr1 P1 C27 C32 104.72(17) . . . . ?
Cr1 C8 C9 C10 62.58(12) . . . . ?
Cr1 C8 C9 C17 -124.19(18) . . . . ?
Cr1 C8 C12 C11 -62.12(12) . . . . ?
Cr1 C8 C12 C13 120.86(18) . . . . ?
Cr1 C9 C10 C11 62.58(13) . . . . ?
Cr1 C9 C10 C19 -121.20(19) . . . . ?
Cr1 C9 C17 C18 -172.48(15) . . . . ?
Cr1 C10 C11 C12 63.24(12) . . . . ?
Cr1 C10 C11 C15 -120.82(18) . . . . ?
Cr1 C10 C19 C20 173.74(18) . . . . ?
Cr1 C11 C12 C8 62.15(12) . . . . ?
Cr1 C11 C12 C13 -120.79(18) . . . . ?
Cr1 C11 C15 C16 167.11(16) . . . . ?
Cr1 C12 C13 C14 163.82(14) . . . . ?
Cr1 C33 C34 C35 -3.9(2) . . . . ?
Cr1 C33 C34 C38 176.44(16) . . . . ?
P1 C1 C2 C3 176.17(16) . . . . ?
P1 C1 C6 C5 -175.67(15) . . . . ?
P1 C1 C6 C7 0.1(3) . . . . ?
P1 C21 C22 C23 178.22(17) . . . . ?
P1 C21 C26 C25 -177.00(16) . . . . ?
P1 C27 C28 C29 174.98(17) . . . . ?
P1 C27 C32 C31 -172.56(18) . . . . ?
C1 P1 C21 C22 11.70(18) . . . . ?
C1 P1 C21 C26 -169.55(16) . . . . ?
C1 P1 C27 C28 55.45(19) . . . . ?
C1 P1 C27 C32 -131.33(17) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C6 C7 C8 55.4(3) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 C7 175.92(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 -176.47(19) . . . . ?
C5 C6 C7 C8 -128.84(19) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C6 C7 C8 Cr1 -48.8(2) . . . . ?
C6 C7 C8 C9 -139.86(19) . . . . ?
C6 C7 C8 C12 45.5(3) . . . . ?
C7 C8 C9 Cr1 121.06(17) . . . . ?
C7 C8 C9 C10 -176.36(16) . . . . ?
C7 C8 C9 C17 -3.1(3) . . . . ?
C7 C8 C12 Cr1 -121.52(18) . . . . ?
C7 C8 C12 C11 176.36(17) . . . . ?
C7 C8 C12 C13 -0.7(3) . . . . ?
C8 C9 C10 Cr1 -62.26(12) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C8 C9 C10 C19 176.54(18) . . . . ?
C8 C9 C17 C18 -78.9(2) . . . . ?
C8 C12 C13 C14 71.6(2) . . . . ?
C9 C8 C12 Cr1 63.20(12) . . . . ?
C9 C8 C12 C11 1.1(2) . . . . ?
C9 C8 C12 C13 -175.94(17) . . . . ?
C9 C10 C11 Cr1 -62.90(13) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C9 C10 C11 C15 176.28(17) . . . . ?
C9 C10 C19 C20 -93.9(3) . . . . ?
C10 C9 C17 C18 93.1(2) . . . . ?
C10 C11 C12 Cr1 -63.03(13) . . . . ?
C10 C11 C12 C8 -0.9(2) . . . . ?
C10 C11 C12 C13 176.18(17) . . . . ?
C10 C11 C15 C16 -100.7(2) . . . . ?
C11 C10 C19 C20 81.7(3) . . . . ?
C11 C12 C13 C14 -104.8(2) . . . . ?
C12 C8 C9 Cr1 -63.45(12) . . . . ?
C12 C8 C9 C10 -0.9(2) . . . . ?
C12 C8 C9 C17 172.36(17) . . . . ?
C12 C11 C15 C16 74.6(3) . . . . ?
C15 C11 C12 Cr1 121.03(18) . . . . ?
C15 C11 C12 C8 -176.82(17) . . . . ?
C15 C11 C12 C13 0.2(3) . . . . ?
C17 C9 C10 Cr1 124.52(18) . . . . ?
C17 C9 C10 C11 -172.90(17) . . . . ?
C17 C9 C10 C19 3.3(3) . . . . ?
C19 C10 C11 Cr1 120.91(19) . . . . ?
C19 C10 C11 C12 -175.85(17) . . . . ?
C19 C10 C11 C15 0.1(3) . . . . ?
C21 P1 C1 C2 -100.70(17) . . . . ?
C21 P1 C1 C6 75.04(16) . . . . ?
C21 P1 C27 C28 161.24(17) . . . . ?
C21 P1 C27 C32 -25.54(19) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C21 C26 C25 1.8(3) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C26 C21 C22 C23 -0.5(3) . . . . ?
C27 P1 C1 C2 6.69(19) . . . . ?
C27 P1 C1 C6 -177.57(15) . . . . ?
C27 P1 C21 C22 -98.46(17) . . . . ?
C27 P1 C21 C26 80.29(17) . . . . ?
C27 C28 C29 C30 -2.5(4) . . . . ?
C28 C27 C32 C31 0.8(3) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C30 C31 C32 C27 -2.4(4) . . . . ?
C32 C27 C28 C29 1.6(3) . . . . ?
C33 C34 C35 C36 -1.3(3) . . . . ?
C33 C34 C35 C39 179.85(18) . . . . ?
C34 C35 C36 Cr1 5.8(2) . . . . ?
C34 C35 C36 C40 -173.50(18) . . . . ?
C37 C33 C34 C35 178.68(18) . . . . ?
C37 C33 C34 C38 -0.9(3) . . . . ?
C38 C34 C35 C36 178.34(18) . . . . ?
C38 C34 C35 C39 -0.5(3) . . . . ?
C39 C35 C36 Cr1 -175.40(16) . . . . ?
C39 C35 C36 C40 5.3(3) . . . . ?
Cr2 P2 C41 C42 130.26(14) . . . . ?
Cr2 P2 C41 C46 -50.03(16) . . . . ?
Cr2 P2 C61 C62 123.03(16) . . . . ?
Cr2 P2 C61 C66 -58.48(18) . . . . ?
Cr2 P2 C67 C68 150.17(14) . . . . ?
Cr2 P2 C67 C72 -31.98(18) . . . . ?
Cr2 C48 C49 C50 -62.13(13) . . . . ?
Cr2 C48 C49 C57 121.24(19) . . . . ?
Cr2 C48 C52 C51 62.28(14) . . . . ?
Cr2 C48 C52 C59 -123.67(19) . . . . ?
Cr2 C49 C50 C51 -62.49(14) . . . . ?
Cr2 C49 C50 C53 123.1(2) . . . . ?
Cr2 C49 C57 C58 164.30(15) . . . . ?
Cr2 C50 C51 C52 -63.95(14) . . . . ?
Cr2 C50 C51 C55 118.2(2) . . . . ?
Cr2 C50 C53 C54 -178.80(16) . . . . ?
Cr2 C51 C52 C48 -62.38(13) . . . . ?
Cr2 C51 C52 C59 123.7(2) . . . . ?
Cr2 C51 C55 C56 178.26(17) . . . . ?
Cr2 C52 C59 C60 -171.51(15) . . . . ?
Cr2 C73 C74 C75 -4.0(2) . . . . ?
Cr2 C73 C74 C79 172.94(16) . . . . ?
P2 C41 C42 C43 177.88(14) . . . . ?
P2 C41 C46 C45 -176.57(15) . . . . ?
P2 C41 C46 C47 -0.1(2) . . . . ?
P2 C61 C62 C63 179.54(17) . . . . ?
P2 C61 C66 C65 -179.54(17) . . . . ?
P2 C67 C68 C69 178.39(16) . . . . ?
P2 C67 C72 C71 -178.94(16) . . . . ?
C41 P2 C61 C62 4.8(2) . . . . ?
C41 P2 C61 C66 -176.75(16) . . . . ?
C41 P2 C67 C68 -84.46(17) . . . . ?
C41 P2 C67 C72 93.39(17) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C41 C46 C47 C48 55.0(3) . . . . ?
C42 C41 C46 C45 3.1(3) . . . . ?
C42 C41 C46 C47 179.62(17) . . . . ?
C42 C43 C44 C45 2.1(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C44 C45 C46 C41 -1.9(3) . . . . ?
C44 C45 C46 C47 -178.55(19) . . . . ?
C45 C46 C47 C48 -128.55(19) . . . . ?
C46 C41 C42 C43 -1.8(3) . . . . ?
C46 C47 C48 Cr2 -47.5(2) . . . . ?
C46 C47 C48 C49 47.6(3) . . . . ?
C46 C47 C48 C52 -139.45(19) . . . . ?
C47 C48 C49 Cr2 -122.60(19) . . . . ?
C47 C48 C49 C50 175.27(18) . . . . ?
C47 C48 C49 C57 -1.4(3) . . . . ?
C47 C48 C52 Cr2 121.90(18) . . . . ?
C47 C48 C52 C51 -175.83(18) . . . . ?
C47 C48 C52 C59 -1.8(3) . . . . ?
C48 C49 C50 Cr2 61.99(13) . . . . ?
C48 C49 C50 C51 -0.5(2) . . . . ?
C48 C49 C50 C53 -174.87(19) . . . . ?
C48 C49 C57 C58 72.7(3) . . . . ?
C48 C52 C59 C60 -78.6(2) . . . . ?
C49 C48 C52 Cr2 -64.02(13) . . . . ?
C49 C48 C52 C51 -1.7(2) . . . . ?
C49 C48 C52 C59 172.31(18) . . . . ?
C49 C50 C51 Cr2 63.38(13) . . . . ?
C49 C50 C51 C52 -0.6(2) . . . . ?
C49 C50 C51 C55 -178.42(19) . . . . ?
C49 C50 C53 C54 86.8(3) . . . . ?
C50 C49 C57 C58 -103.3(2) . . . . ?
C50 C51 C52 Cr2 63.80(14) . . . . ?
C50 C51 C52 C48 1.4(2) . . . . ?
C50 C51 C52 C59 -172.50(19) . . . . ?
C50 C51 C55 C56 87.3(3) . . . . ?
C51 C50 C53 C54 -86.6(3) . . . . ?
C51 C52 C59 C60 94.4(2) . . . . ?
C52 C48 C49 Cr2 63.52(13) . . . . ?
C52 C48 C49 C50 1.4(2) . . . . ?
C52 C48 C49 C57 -175.24(18) . . . . ?
C52 C51 C55 C56 -90.1(3) . . . . ?
C53 C50 C51 Cr2 -122.2(2) . . . . ?
C53 C50 C51 C52 173.82(19) . . . . ?
C53 C50 C51 C55 -4.0(3) . . . . ?
C55 C51 C52 Cr2 -118.4(2) . . . . ?
C55 C51 C52 C48 179.25(19) . . . . ?
C55 C51 C52 C59 5.3(3) . . . . ?
C57 C49 C50 Cr2 -121.42(19) . . . . ?
C57 C49 C50 C51 176.09(18) . . . . ?
C57 C49 C50 C53 1.7(3) . . . . ?
C61 P2 C41 C42 -109.04(16) . . . . ?
C61 P2 C41 C46 70.67(16) . . . . ?
C61 P2 C67 C68 21.75(18) . . . . ?
C61 P2 C67 C72 -160.39(16) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C62 C61 C66 C65 -1.0(3) . . . . ?
C62 C63 C64 C65 0.2(4) . . . . ?
C63 C64 C65 C66 -0.1(4) . . . . ?
C64 C65 C66 C61 0.5(4) . . . . ?
C66 C61 C62 C63 1.1(3) . . . . ?
C67 P2 C41 C42 -3.70(17) . . . . ?
C67 P2 C41 C46 176.00(15) . . . . ?
C67 P2 C61 C62 -102.07(18) . . . . ?
C67 P2 C61 C66 76.42(17) . . . . ?
C67 C68 C69 C70 0.4(3) . . . . ?
C68 C67 C72 C71 -1.0(3) . . . . ?
C68 C69 C70 C71 -0.7(3) . . . . ?
C69 C70 C71 C72 0.2(3) . . . . ?
C70 C71 C72 C67 0.7(3) . . . . ?
C72 C67 C68 C69 0.5(3) . . . . ?
C73 C74 C75 C76 1.1(3) . . . . ?
C73 C74 C75 C78 -177.69(19) . . . . ?
C74 C75 C76 Cr2 2.4(2) . . . . ?
C74 C75 C76 C77 -176.34(17) . . . . ?
C78 C75 C76 Cr2 -178.88(17) . . . . ?
C78 C75 C76 C77 2.4(3) . . . . ?
C79 C74 C75 C76 -176.03(19) . . . . ?
C79 C74 C75 C78 5.2(3) . . . . ?
C80 C73 C74 C75 -176.99(17) . . . . ?
C80 C73 C74 C79 -0.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.073 0.090 0.952 14.1 0.0 ?
2 -0.037 0.288 0.375 8.0 0.0 ?
3 0.000 0.500 0.000 247.8 48.0 ?
4 0.037 0.713 0.625 8.0 0.0 ?
5 0.073 0.910 0.048 14.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.126
_oxdiff_exptl_absorpt_empirical_full_min 0.645
####################################################################### 
# 
# 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_1178
_database_code_depnum_ccdc_archive 'CCDC 1860868'
loop_
_audit_author_name
_audit_author_address
'Jianhao Yin'
;Peking University
China
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Cl Cr P'
_chemical_formula_sum            'C32 H36 Cl Cr P'
_chemical_formula_weight         539.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr1 C1 H1 P1 Cl1 N1'
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4291(3)
_cell_length_b                   12.2337(3)
_cell_length_c                   13.0486(5)
_cell_angle_alpha                65.497(3)
_cell_angle_beta                 71.852(3)
_cell_angle_gamma                73.717(3)
_cell_volume                     1417.35(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11034
_cell_measurement_temperature    179.98(10)
_cell_measurement_theta_max      30.6310
_cell_measurement_theta_min      3.7360
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_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  0.0262
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24131
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.496
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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    -33.00  30.00   0.50    0.97    --   -1.60 -82.00   0.00  126
  2  ω    -33.00  25.00   0.50    0.97    --   -1.60 -82.00  60.00  116
  3  ω    -20.00   6.00   0.50    0.97    --   -1.60 -82.00  30.00   52
  4  ω     59.00  85.00   0.50    0.97    --    1.90  38.00   0.00   52
  5  ω    -13.00  50.00   0.50    0.97    --    1.90  38.00   0.00  126
  6  ω    -43.00 -14.00   0.50    0.97    --    1.90 -77.00 150.00   58
  7  ω     -5.00  31.00   0.50    0.97    --    1.90 -77.00 150.00   72
  8  ω    -26.00  33.00   0.50    0.97    --    1.90 -82.00 -90.00  118
  9  ω     23.00  49.00   0.50    0.97    --    1.90  57.00-150.00   52
 10  ω    -29.00  25.00   0.50    0.97    --    1.90 -82.00-150.00  108
;
_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      -0.0695833000
_diffrn_orient_matrix_UB_12      0.0042778000
_diffrn_orient_matrix_UB_13      0.0009602000
_diffrn_orient_matrix_UB_21      0.0204236000
_diffrn_orient_matrix_UB_22      -0.0100325000
_diffrn_orient_matrix_UB_23      -0.0530234000
_diffrn_orient_matrix_UB_31      0.0050171000
_diffrn_orient_matrix_UB_32      -0.0637889000
_diffrn_orient_matrix_UB_33      0.0307224000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5708
_reflns_number_total             6463
_reflns_odcompleteness_completeness 99.58
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.056
_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)+(0.0407P)²+0.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0805
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C25(H25a,H25b), C27(H27a,H27b), C29(H29a,H29b), C31(H31a,H31b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C32(H32a,H32b,
 H32c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.57881(2) 0.69230(2) 0.83014(2) 0.02050(7) Uani 1 1 d . . . . .
Cl1 Cl 0.63400(4) 0.60540(5) 1.00646(3) 0.04598(12) Uani 1 1 d . . . . .
P1 P 0.75521(3) 0.59697(3) 0.70504(3) 0.01850(8) Uani 1 1 d . . . . .
C1 C 0.81912(13) 0.71449(11) 0.56834(11) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.95997(14) 0.70993(12) 0.52284(12) 0.0240(3) Uani 1 1 d . . . . .
H2 H 1.020862 0.646198 0.561854 0.029 Uiso 1 1 calc R . . . .
C3 C 1.01059(15) 0.79903(13) 0.42026(13) 0.0292(3) Uani 1 1 d . . . . .
H3 H 1.104604 0.795382 0.391277 0.035 Uiso 1 1 calc R . . . .
C4 C 0.92004(16) 0.89321(13) 0.36159(13) 0.0308(3) Uani 1 1 d . . . . .
H4 H 0.953180 0.952813 0.292577 0.037 Uiso 1 1 calc R . . . .
C5 C 0.77995(15) 0.89885(12) 0.40556(12) 0.0267(3) Uani 1 1 d . . . . .
H5 H 0.720216 0.962373 0.364992 0.032 Uiso 1 1 calc R . . . .
C6 C 0.72633(13) 0.81143(11) 0.50933(11) 0.0209(2) Uani 1 1 d . . . . .
C7 C 0.57179(13) 0.82124(12) 0.55085(11) 0.0221(3) Uani 1 1 d . . . . .
H7A H 0.530237 0.894231 0.496211 0.026 Uiso 1 1 calc R . . . .
H7B H 0.547002 0.752158 0.547681 0.026 Uiso 1 1 calc R . . . .
C8 C 0.50774(12) 0.82571(11) 0.67063(11) 0.0192(2) Uani 1 1 d . . . . .
C9 C 0.53481(13) 0.89838(11) 0.72188(12) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.44483(14) 0.87715(12) 0.83212(12) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.35650(13) 0.79673(12) 0.84807(12) 0.0240(3) Uani 1 1 d . . . . .
C12 C 0.39340(13) 0.76711(11) 0.74732(11) 0.0207(2) Uani 1 1 d . . . . .
C13 C 0.90930(13) 0.50452(11) 0.75517(11) 0.0206(2) Uani 1 1 d . . . . .
C14 C 0.98391(15) 0.40642(12) 0.72128(12) 0.0267(3) Uani 1 1 d . . . . .
H14 H 0.952427 0.383378 0.675169 0.032 Uiso 1 1 calc R . . . .
C15 C 1.10551(15) 0.34298(13) 0.75646(13) 0.0320(3) Uani 1 1 d . . . . .
H15 H 1.155080 0.277508 0.733835 0.038 Uiso 1 1 calc R . . . .
C16 C 1.15290(14) 0.37680(13) 0.82481(13) 0.0305(3) Uani 1 1 d . . . . .
H16 H 1.234926 0.334803 0.847089 0.037 Uiso 1 1 calc R . . . .
C17 C 1.07843(14) 0.47340(13) 0.86043(12) 0.0279(3) Uani 1 1 d . . . . .
H17 H 1.109989 0.495452 0.907197 0.033 Uiso 1 1 calc R . . . .
C18 C 0.95636(14) 0.53709(12) 0.82588(12) 0.0242(3) Uani 1 1 d . . . . .
H18 H 0.906133 0.601456 0.849979 0.029 Uiso 1 1 calc R . . . .
C19 C 0.69581(13) 0.50014(11) 0.66087(11) 0.0205(2) Uani 1 1 d . . . . .
C20 C 0.62258(15) 0.41114(13) 0.74727(13) 0.0305(3) Uani 1 1 d . . . . .
H20 H 0.605445 0.403175 0.824152 0.037 Uiso 1 1 calc R . . . .
C21 C 0.57549(17) 0.33476(15) 0.71855(16) 0.0398(4) Uani 1 1 d . . . . .
H21 H 0.528172 0.274672 0.776398 0.048 Uiso 1 1 calc R . . . .
C22 C 0.59853(17) 0.34743(15) 0.60407(17) 0.0393(4) Uani 1 1 d . . . . .
H22 H 0.566183 0.296209 0.585220 0.047 Uiso 1 1 calc R . . . .
C23 C 0.66965(17) 0.43623(14) 0.51768(14) 0.0340(3) Uani 1 1 d . . . . .
H23 H 0.684294 0.445138 0.440793 0.041 Uiso 1 1 calc R . . . .
C24 C 0.71908(15) 0.51195(13) 0.54576(12) 0.0261(3) Uani 1 1 d . . . . .
H24 H 0.767916 0.570805 0.487656 0.031 Uiso 1 1 calc R . . . .
C25 C 0.64236(15) 0.97901(12) 0.67159(14) 0.0297(3) Uani 1 1 d . . . . .
H25A H 0.602044 1.054064 0.686711 0.036 Uiso 1 1 calc R . . . .
H25B H 0.666977 1.000245 0.588427 0.036 Uiso 1 1 calc R . . . .
C26 C 0.77371(17) 0.92362(16) 0.71750(17) 0.0427(4) Uani 1 1 d . . . . .
H26A H 0.833698 0.982504 0.683329 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.818689 0.852549 0.697967 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.751031 0.901118 0.799949 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.43548(17) 0.93709(14) 0.91530(14) 0.0344(3) Uani 1 1 d . . . . .
H27A H 0.525228 0.952820 0.906345 0.041 Uiso 1 1 calc R . . . .
H27B H 0.407865 0.881762 0.993807 0.041 Uiso 1 1 calc R . . . .
C28 C 0.3333(2) 1.05677(17) 0.89558(19) 0.0516(5) Uani 1 1 d . . . . .
H28A H 0.359121 1.111161 0.817434 0.077 Uiso 1 1 calc GR . . . .
H28B H 0.333319 1.093516 0.947851 0.077 Uiso 1 1 calc GR . . . .
H28C H 0.243270 1.040922 0.909048 0.077 Uiso 1 1 calc GR . . . .
C29 C 0.24405(16) 0.75328(14) 0.95297(13) 0.0345(3) Uani 1 1 d . . . . .
H29A H 0.264446 0.756875 1.019022 0.041 Uiso 1 1 calc R . . . .
H29B H 0.243332 0.668640 0.968805 0.041 Uiso 1 1 calc R . . . .
C30 C 0.10162(18) 0.82732(19) 0.93990(16) 0.0506(5) Uani 1 1 d . . . . .
H30A H 0.074748 0.814585 0.882247 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.103434 0.912379 0.916848 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.037110 0.801541 1.012368 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.32425(14) 0.69014(12) 0.72384(12) 0.0260(3) Uani 1 1 d . . . . .
H31A H 0.280489 0.634869 0.796849 0.031 Uiso 1 1 calc R . . . .
H31B H 0.393072 0.641211 0.683134 0.031 Uiso 1 1 calc R . . . .
C32 C 0.21694(16) 0.76575(14) 0.65227(14) 0.0330(3) Uani 1 1 d . . . . .
H32A H 0.261200 0.813791 0.576515 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.152062 0.818708 0.689335 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.170123 0.712276 0.645993 0.049 Uiso 1 1 calc GR . . . .


_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
Cr1 Cl1 2.2819(4) . ?
Cr1 P1 2.4320(4) . ?
Cr1 C8 2.2384(12) . ?
Cr1 C9 2.3158(12) . ?
Cr1 C10 2.3067(13) . ?
Cr1 C11 2.3046(13) . ?
Cr1 C12 2.2877(12) . ?
P1 C1 1.8337(13) . ?
P1 C13 1.8198(13) . ?
P1 C19 1.8220(13) . ?
C1 C2 1.3969(18) . ?
C1 C6 1.4139(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.3895(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.3973(18) . ?
C6 C7 1.5189(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5140(18) . ?
C8 C9 1.4383(18) . ?
C8 C12 1.4416(17) . ?
C9 C10 1.415(2) . ?
C9 C25 1.5122(19) . ?
C10 C11 1.442(2) . ?
C10 C27 1.5098(19) . ?
C11 C12 1.4176(19) . ?
C11 C29 1.5092(19) . ?
C12 C31 1.5028(18) . ?
C13 C14 1.3941(18) . ?
C13 C18 1.3956(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.3932(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.3970(19) . ?
C19 C24 1.3959(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(2) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.532(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.526(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.527(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.5279(19) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
Cl1 Cr1 P1 106.336(15) . . ?
Cl1 Cr1 C9 127.33(4) . . ?
Cl1 Cr1 C10 103.38(4) . . ?
Cl1 Cr1 C11 109.56(4) . . ?
Cl1 Cr1 C12 141.36(4) . . ?
C8 Cr1 Cl1 163.41(4) . . ?
C8 Cr1 P1 86.83(3) . . ?
C8 Cr1 C9 36.77(4) . . ?
C8 Cr1 C10 60.68(5) . . ?
C8 Cr1 C11 61.08(5) . . ?
C8 Cr1 C12 37.12(4) . . ?
C9 Cr1 P1 106.80(4) . . ?
C10 Cr1 P1 142.40(4) . . ?
C10 Cr1 C9 35.66(5) . . ?
C11 Cr1 P1 141.48(4) . . ?
C11 Cr1 C9 60.43(5) . . ?
C11 Cr1 C10 36.44(5) . . ?
C12 Cr1 P1 105.52(3) . . ?
C12 Cr1 C9 60.91(4) . . ?
C12 Cr1 C10 60.36(5) . . ?
C12 Cr1 C11 35.96(5) . . ?
C1 P1 Cr1 109.84(4) . . ?
C13 P1 Cr1 118.41(4) . . ?
C13 P1 C1 104.15(6) . . ?
C13 P1 C19 104.60(6) . . ?
C19 P1 Cr1 114.53(4) . . ?
C19 P1 C1 103.89(6) . . ?
C2 C1 P1 120.17(10) . . ?
C2 C1 C6 119.56(12) . . ?
C6 C1 P1 120.25(10) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.10(12) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.48(13) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.09(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.61(13) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.94(11) . . ?
C5 C6 C1 118.15(12) . . ?
C5 C6 C7 118.85(11) . . ?
C6 C7 H7A 107.8 . . ?
C6 C7 H7B 107.8 . . ?
H7A C7 H7B 107.2 . . ?
C8 C7 C6 117.89(11) . . ?
C8 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
C7 C8 Cr1 124.16(8) . . ?
C9 C8 Cr1 74.54(7) . . ?
C9 C8 C7 127.74(11) . . ?
C9 C8 C12 108.24(11) . . ?
C12 C8 Cr1 73.29(7) . . ?
C12 C8 C7 123.57(11) . . ?
C8 C9 Cr1 68.69(7) . . ?
C8 C9 C25 127.36(12) . . ?
C10 C9 Cr1 71.82(7) . . ?
C10 C9 C8 107.18(11) . . ?
C10 C9 C25 125.42(12) . . ?
C25 C9 Cr1 122.88(9) . . ?
C9 C10 Cr1 72.52(7) . . ?
C9 C10 C11 108.94(12) . . ?
C9 C10 C27 125.35(13) . . ?
C11 C10 Cr1 71.70(7) . . ?
C11 C10 C27 125.55(13) . . ?
C27 C10 Cr1 125.57(9) . . ?
C10 C11 Cr1 71.86(7) . . ?
C10 C11 C29 125.90(13) . . ?
C12 C11 Cr1 71.37(7) . . ?
C12 C11 C10 107.75(12) . . ?
C12 C11 C29 126.35(13) . . ?
C29 C11 Cr1 122.83(9) . . ?
C8 C12 Cr1 69.58(7) . . ?
C8 C12 C31 126.13(12) . . ?
C11 C12 Cr1 72.67(7) . . ?
C11 C12 C8 107.73(11) . . ?
C11 C12 C31 126.13(12) . . ?
C31 C12 Cr1 124.00(8) . . ?
C14 C13 P1 122.15(10) . . ?
C14 C13 C18 119.53(12) . . ?
C18 C13 P1 118.27(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.98(13) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.30(13) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.23(13) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.80(13) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.15(13) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P1 117.67(10) . . ?
C24 C19 P1 123.08(10) . . ?
C24 C19 C20 119.25(13) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.06(14) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.32(15) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.07(14) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.02(15) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.26(13) . . ?
C23 C24 H24 119.9 . . ?
C9 C25 H25A 108.4 . . ?
C9 C25 H25B 108.4 . . ?
C9 C25 C26 115.55(12) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
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 . . ?
C10 C27 H27A 109.2 . . ?
C10 C27 H27B 109.2 . . ?
C10 C27 C28 112.12(13) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C29 H29A 108.8 . . ?
C11 C29 H29B 108.8 . . ?
C11 C29 C30 113.85(12) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C31 H31A 109.0 . . ?
C12 C31 H31B 109.0 . . ?
C12 C31 C32 112.92(11) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 P1 C1 C2 133.05(10) . . . . ?
Cr1 P1 C1 C6 -45.86(11) . . . . ?
Cr1 P1 C13 C14 150.55(10) . . . . ?
Cr1 P1 C13 C18 -32.22(12) . . . . ?
Cr1 P1 C19 C20 -51.17(11) . . . . ?
Cr1 P1 C19 C24 128.21(10) . . . . ?
Cr1 C8 C9 C10 -61.89(9) . . . . ?
Cr1 C8 C9 C25 115.80(13) . . . . ?
Cr1 C8 C12 C11 63.08(9) . . . . ?
Cr1 C8 C12 C31 -117.84(12) . . . . ?
Cr1 C9 C10 C11 -62.87(9) . . . . ?
Cr1 C9 C10 C27 121.63(13) . . . . ?
Cr1 C9 C25 C26 -12.63(19) . . . . ?
Cr1 C10 C11 C12 -62.75(9) . . . . ?
Cr1 C10 C11 C29 117.85(13) . . . . ?
Cr1 C10 C27 C28 -177.91(13) . . . . ?
Cr1 C11 C12 C8 -61.09(8) . . . . ?
Cr1 C11 C12 C31 119.83(12) . . . . ?
Cr1 C11 C29 C30 -172.54(13) . . . . ?
Cr1 C12 C31 C32 -171.56(10) . . . . ?
P1 C1 C2 C3 -179.05(11) . . . . ?
P1 C1 C6 C5 179.92(10) . . . . ?
P1 C1 C6 C7 -2.98(17) . . . . ?
P1 C13 C14 C15 176.19(11) . . . . ?
P1 C13 C18 C17 -176.09(10) . . . . ?
P1 C19 C20 C21 -179.76(12) . . . . ?
P1 C19 C24 C23 -179.21(11) . . . . ?
C1 P1 C13 C14 -87.16(12) . . . . ?
C1 P1 C13 C18 90.08(11) . . . . ?
C1 P1 C19 C20 -170.98(11) . . . . ?
C1 P1 C19 C24 8.39(12) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C1 C6 C7 C8 58.35(17) . . . . ?
C2 C1 C6 C5 1.00(19) . . . . ?
C2 C1 C6 C7 178.11(12) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C4 C5 C6 C7 -178.38(13) . . . . ?
C5 C6 C7 C8 -124.56(13) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C6 C7 C8 Cr1 -50.66(15) . . . . ?
C6 C7 C8 C9 46.11(17) . . . . ?
C6 C7 C8 C12 -142.57(12) . . . . ?
C7 C8 C9 Cr1 -121.51(12) . . . . ?
C7 C8 C9 C10 176.60(11) . . . . ?
C7 C8 C9 C25 -5.7(2) . . . . ?
C7 C8 C12 Cr1 120.29(11) . . . . ?
C7 C8 C12 C11 -176.62(11) . . . . ?
C7 C8 C12 C31 2.45(19) . . . . ?
C8 C9 C10 Cr1 59.87(8) . . . . ?
C8 C9 C10 C11 -3.00(14) . . . . ?
C8 C9 C10 C27 -178.50(12) . . . . ?
C8 C9 C25 C26 -99.71(17) . . . . ?
C8 C12 C31 C32 -83.20(16) . . . . ?
C9 C8 C12 Cr1 -66.93(8) . . . . ?
C9 C8 C12 C11 -3.84(13) . . . . ?
C9 C8 C12 C31 175.23(11) . . . . ?
C9 C10 C11 Cr1 63.39(9) . . . . ?
C9 C10 C11 C12 0.64(14) . . . . ?
C9 C10 C11 C29 -178.76(12) . . . . ?
C9 C10 C27 C28 88.95(19) . . . . ?
C10 C9 C25 C26 77.58(18) . . . . ?
C10 C11 C12 Cr1 63.07(9) . . . . ?
C10 C11 C12 C8 1.98(14) . . . . ?
C10 C11 C12 C31 -177.10(12) . . . . ?
C10 C11 C29 C30 96.91(18) . . . . ?
C11 C10 C27 C28 -85.82(19) . . . . ?
C11 C12 C31 C32 95.71(16) . . . . ?
C12 C8 C9 Cr1 66.10(8) . . . . ?
C12 C8 C9 C10 4.21(13) . . . . ?
C12 C8 C9 C25 -178.10(12) . . . . ?
C12 C11 C29 C30 -82.38(19) . . . . ?
C13 P1 C1 C2 5.27(12) . . . . ?
C13 P1 C1 C6 -173.64(10) . . . . ?
C13 P1 C19 C20 80.08(11) . . . . ?
C13 P1 C19 C24 -100.54(12) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C13 C18 C17 1.2(2) . . . . ?
C14 C15 C16 C17 1.0(2) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 C13 -0.4(2) . . . . ?
C18 C13 C14 C15 -1.0(2) . . . . ?
C19 P1 C1 C2 -104.00(11) . . . . ?
C19 P1 C1 C6 77.09(11) . . . . ?
C19 P1 C13 C14 21.59(13) . . . . ?
C19 P1 C13 C18 -161.17(10) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C23 C24 C19 -0.9(2) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C25 C9 C10 Cr1 -117.88(12) . . . . ?
C25 C9 C10 C11 179.25(12) . . . . ?
C25 C9 C10 C27 3.8(2) . . . . ?
C27 C10 C11 Cr1 -121.12(13) . . . . ?
C27 C10 C11 C12 176.13(12) . . . . ?
C27 C10 C11 C29 -3.3(2) . . . . ?
C29 C11 C12 Cr1 -117.53(13) . . . . ?
C29 C11 C12 C8 -178.62(12) . . . . ?
C29 C11 C12 C31 2.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.735
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1907373'
loop_
_audit_author_name
_audit_author_address
LCrN
;Peking University
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 Cr N2 P, C3 H7'
_chemical_formula_sum            'C47 H53 Cr N2 P'
_chemical_formula_weight         728.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr C H P N'
_chemical_oxdiff_usercomment     'XLH180517-7, Ybdma'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3491(4)
_cell_length_b                   11.6086(4)
_cell_length_c                   17.2859(6)
_cell_angle_alpha                96.567(3)
_cell_angle_beta                 98.370(3)
_cell_angle_gamma                115.198(3)
_cell_volume                     1998.76(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16061
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.1260
_cell_measurement_theta_min      3.8520
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_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  0.0238
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31054
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.542
_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 0.997
_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     36.00  67.00   0.50    1.00    --   -9.50 -19.00-180.00   62
  2  ω    -53.00 -13.00   0.50    1.00    --   -9.50 -19.00-180.00   80
  3  ω    -33.00  29.00   0.50    1.00    --   -9.50 -82.00 150.00  124
  4  ω    -14.00  21.00   0.50    1.00    --   -9.50 -77.00 -60.00   70
  5  ω    -33.00  32.00   0.50    1.00    --   -9.50 -82.00  60.00  130
  6  ω    -58.00  16.00   0.50    1.00    --   -9.50 -57.00 -60.00  148
  7  ω    -28.00  97.00   0.50    1.00    --    9.50  38.00 -60.00  250
  8  ω    -72.00 -14.00   0.50    1.00    --    9.50 -57.00   0.00  116
  9  ω    -69.00  44.00   0.50    1.00    --    9.50 -38.00  60.00  226
;
_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      -0.0361346000
_diffrn_orient_matrix_UB_12      0.0054160000
_diffrn_orient_matrix_UB_13      -0.0353394000
_diffrn_orient_matrix_UB_21      -0.0604756000
_diffrn_orient_matrix_UB_22      -0.0330942000
_diffrn_orient_matrix_UB_23      0.0125095000
_diffrn_orient_matrix_UB_31      0.0064404000
_diffrn_orient_matrix_UB_32      0.0601613000
_diffrn_orient_matrix_UB_33      0.0196029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6916
_reflns_number_total             7834
_reflns_odcompleteness_completeness 99.45
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.071
_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)+(0.0556P)²+1.3772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1149
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C43(H43a,H43b), C39(H39a,H39b), C37(H37a,H37b), C41(H41a,H41b),
 C47(H47a,H47b), C46(H46a,H46b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C30(H30), C36(H36), C2(H2), C24(H24), C32(H32), C20(H20), C5(H5),
 C29(H29), C23(H23), C18(H18), C22(H22), C3(H3), C4(H4), C27(H27), C28(H28),
 C15(H15), C26(H26), C21(H21), C35(H35), C16(H16), C33(H33), C17(H17), C34(H34)
2.c Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c), C38(H38a,H38b,H38c), C40(H40a,H40b,H40c), C42(H42a,H42b,
 H42c), C45(H45a,H45b,H45c)
;
_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
Cr1 Cr 0.60660(3) 0.28780(3) 0.24741(2) 0.02241(10) Uani 1 1 d . . . . .
P1 P 0.57126(5) 0.16689(4) 0.35475(3) 0.02142(12) Uani 1 1 d . . . . .
N1 N 0.51642(15) 0.38790(15) 0.28180(10) 0.0263(3) Uani 1 1 d . . . . .
N2 N 0.65691(15) 0.46787(15) 0.29171(10) 0.0276(3) Uani 1 1 d . . . . .
C13 C 0.39312(19) 0.06103(18) 0.34173(11) 0.0259(4) Uani 1 1 d . . . . .
C19 C 0.62496(19) 0.25864(17) 0.45651(11) 0.0239(4) Uani 1 1 d . . . . .
C1 C 0.64909(18) 0.05769(17) 0.35623(11) 0.0236(4) Uani 1 1 d . . . . .
C31 C 0.43480(19) 0.43063(18) 0.23884(11) 0.0255(4) Uani 1 1 d . . . . .
C14 C 0.3053(2) 0.1165(2) 0.33335(12) 0.0312(4) Uani 1 1 d . . . . .
H14 H 0.338462 0.205357 0.335429 0.037 Uiso 1 1 calc R . . . .
C25 C 0.72446(19) 0.54578(17) 0.36694(12) 0.0264(4) Uani 1 1 d . . . . .
C30 C 0.6603(2) 0.57186(19) 0.42469(12) 0.0307(4) Uani 1 1 d . . . . .
H30 H 0.567768 0.530089 0.415929 0.037 Uiso 1 1 calc R . . . .
C6 C 0.64793(19) -0.01333(17) 0.28401(12) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.6022(2) 0.11224(18) 0.17693(11) 0.0272(4) Uani 1 1 d . . . . .
C7 C 0.5722(2) -0.01528(18) 0.20345(12) 0.0297(4) Uani 1 1 d . . . . .
H7A H 0.587764 -0.069593 0.163305 0.036 Uiso 1 1 calc R . . . .
H7B H 0.477785 -0.057744 0.203415 0.036 Uiso 1 1 calc R . . . .
C36 C 0.4787(2) 0.56131(19) 0.23255(11) 0.0302(4) Uani 1 1 d . . . . .
H36 H 0.567048 0.620974 0.254159 0.036 Uiso 1 1 calc R . . . .
C2 C 0.71334(19) 0.04684(18) 0.42845(12) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.713860 0.093708 0.475985 0.033 Uiso 1 1 calc R . . . .
C24 C 0.7576(2) 0.35160(18) 0.48208(12) 0.0282(4) Uani 1 1 d . . . . .
H24 H 0.815506 0.364819 0.447369 0.034 Uiso 1 1 calc R . . . .
C32 C 0.3009(2) 0.3440(2) 0.20428(12) 0.0334(4) Uani 1 1 d . . . . .
H32 H 0.268745 0.256769 0.207305 0.040 Uiso 1 1 calc R . . . .
C20 C 0.5387(2) 0.24026(19) 0.50868(12) 0.0290(4) Uani 1 1 d . . . . .
H20 H 0.450070 0.178137 0.492170 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5046(2) 0.14125(19) 0.13330(11) 0.0295(4) Uani 1 1 d . . . . .
C5 C 0.7118(2) -0.09312(19) 0.28817(13) 0.0330(4) Uani 1 1 d . . . . .
H5 H 0.711708 -0.141023 0.241187 0.040 Uiso 1 1 calc R . . . .
C10 C 0.5726(2) 0.2662(2) 0.11485(11) 0.0334(5) Uani 1 1 d . . . . .
C29 C 0.7347(2) 0.6602(2) 0.49523(13) 0.0387(5) Uani 1 1 d . . . . .
H29 H 0.691164 0.676674 0.533465 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8036(2) 0.4243(2) 0.55878(13) 0.0345(5) Uani 1 1 d . . . . .
H23 H 0.892664 0.485019 0.575980 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3421(2) -0.0721(2) 0.33808(14) 0.0359(5) Uani 1 1 d . . . . .
H18 H 0.399436 -0.110166 0.343645 0.043 Uiso 1 1 calc R . . . .
C12 C 0.7310(2) 0.2169(2) 0.18297(13) 0.0323(4) Uani 1 1 d . . . . .
C22 C 0.7164(2) 0.4064(2) 0.61026(12) 0.0371(5) Uani 1 1 d . . . . .
H22 H 0.746844 0.456281 0.661580 0.045 Uiso 1 1 calc R . . . .
C3 C 0.7764(2) -0.03273(19) 0.43044(13) 0.0334(4) Uani 1 1 d . . . . .
H3 H 0.819274 -0.038534 0.478899 0.040 Uiso 1 1 calc R . . . .
C4 C 0.7751(2) -0.1029(2) 0.36029(14) 0.0358(5) Uani 1 1 d . . . . .
H4 H 0.816632 -0.156757 0.361208 0.043 Uiso 1 1 calc R . . . .
C27 C 0.9367(2) 0.6978(2) 0.45313(14) 0.0376(5) Uani 1 1 d . . . . .
H27 H 1.029322 0.739246 0.462632 0.045 Uiso 1 1 calc R . . . .
C28 C 0.8728(2) 0.7242(2) 0.50968(14) 0.0415(5) Uani 1 1 d . . . . .
H28 H 0.921668 0.784072 0.556804 0.050 Uiso 1 1 calc R . . . .
C15 C 0.1690(2) 0.0397(2) 0.32196(14) 0.0406(5) Uani 1 1 d . . . . .
H15 H 0.111124 0.077232 0.316955 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8646(2) 0.61045(18) 0.38261(13) 0.0315(4) Uani 1 1 d . . . . .
H26 H 0.909274 0.594161 0.344976 0.038 Uiso 1 1 calc R . . . .
C21 C 0.5850(2) 0.3146(2) 0.58514(12) 0.0350(5) Uani 1 1 d . . . . .
H21 H 0.527077 0.302464 0.619751 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7121(2) 0.3124(2) 0.14546(13) 0.0356(5) Uani 1 1 d . . . . .
C35 C 0.3913(3) 0.6021(2) 0.19436(13) 0.0405(5) Uani 1 1 d . . . . .
H35 H 0.422122 0.689239 0.191295 0.049 Uiso 1 1 calc R . . . .
C16 C 0.1192(2) -0.0929(3) 0.31805(16) 0.0486(6) Uani 1 1 d . . . . .
H16 H 0.027736 -0.144614 0.310007 0.058 Uiso 1 1 calc R . . . .
C33 C 0.2162(2) 0.3875(3) 0.16569(13) 0.0431(5) Uani 1 1 d . . . . .
H33 H 0.128207 0.328571 0.142576 0.052 Uiso 1 1 calc R . . . .
C17 C 0.2053(2) -0.1481(2) 0.32611(17) 0.0494(6) Uani 1 1 d . . . . .
H17 H 0.171471 -0.237173 0.323501 0.059 Uiso 1 1 calc R . . . .
C34 C 0.2607(3) 0.5171(3) 0.16103(14) 0.0461(6) Uani 1 1 d . . . . .
H34 H 0.203058 0.545846 0.135812 0.055 Uiso 1 1 calc R . . . .
C43 C 0.3577(2) 0.0512(2) 0.10819(13) 0.0387(5) Uani 1 1 d . . . . .
H43A H 0.309971 0.100828 0.094480 0.046 Uiso 1 1 calc R . . . .
H43B H 0.326909 0.011951 0.152589 0.046 Uiso 1 1 calc R . . . .
C39 C 0.8219(3) 0.4403(2) 0.13911(17) 0.0510(6) Uani 1 1 d . . . . .
H39A H 0.895333 0.468272 0.184702 0.061 Uiso 1 1 calc R . . . .
H39B H 0.788952 0.504938 0.140939 0.061 Uiso 1 1 calc R . . . .
C37 C 0.5092(3) 0.3366(2) 0.06961(13) 0.0445(6) Uani 1 1 d . . . . .
H37A H 0.565069 0.429463 0.086641 0.053 Uiso 1 1 calc R . . . .
H37B H 0.423371 0.317003 0.082792 0.053 Uiso 1 1 calc R . . . .
C41 C 0.8634(2) 0.2197(2) 0.21458(16) 0.0456(6) Uani 1 1 d . . . . .
H41A H 0.848145 0.131004 0.215305 0.055 Uiso 1 1 calc R . . . .
H41B H 0.919780 0.250710 0.176931 0.055 Uiso 1 1 calc R . . . .
C44 C 0.3258(3) -0.0559(3) 0.03676(17) 0.0600(7) Uani 1 1 d . . . . .
H44A H 0.354443 -0.017516 -0.007664 0.090 Uiso 1 1 calc GR . . . .
H44B H 0.231381 -0.111125 0.022669 0.090 Uiso 1 1 calc GR . . . .
H44C H 0.371488 -0.106304 0.050415 0.090 Uiso 1 1 calc GR . . . .
C38 C 0.4896(4) 0.3003(4) -0.02016(15) 0.0720(10) Uani 1 1 d . . . . .
H38A H 0.451006 0.349143 -0.045754 0.108 Uiso 1 1 calc GR . . . .
H38B H 0.431076 0.209167 -0.037804 0.108 Uiso 1 1 calc GR . . . .
H38C H 0.574186 0.319492 -0.033694 0.108 Uiso 1 1 calc GR . . . .
C40 C 0.8734(4) 0.4333(3) 0.0628(2) 0.0740(9) Uani 1 1 d . . . . .
H40A H 0.802761 0.411806 0.017432 0.111 Uiso 1 1 calc GR . . . .
H40B H 0.904000 0.367859 0.059859 0.111 Uiso 1 1 calc GR . . . .
H40C H 0.945839 0.515901 0.063076 0.111 Uiso 1 1 calc GR . . . .
C42 C 0.9366(3) 0.2967(3) 0.29237(19) 0.0674(8) Uani 1 1 d . . . . .
H42A H 0.941921 0.381930 0.295546 0.101 Uiso 1 1 calc GR . . . .
H42B H 1.024905 0.303244 0.301446 0.101 Uiso 1 1 calc GR . . . .
H42C H 0.891799 0.256328 0.332090 0.101 Uiso 1 1 calc GR . . . .
C47 C -0.0298(6) -0.0661(6) 0.0085(5) 0.170(4) Uani 1 1 d . . . . .
H47A H 0.030917 -0.102678 0.000173 0.204 Uiso 1 1 calc R . . . .
H47B H -0.110942 -0.116732 -0.031995 0.204 Uiso 1 1 calc R . . . .
C45 C -0.1149(8) -0.2238(7) 0.1027(5) 0.198(4) Uani 1 1 d . . . . .
H45A H -0.197847 -0.279092 0.065885 0.297 Uiso 1 1 calc GR . . . .
H45B H -0.128486 -0.223113 0.156280 0.297 Uiso 1 1 calc GR . . . .
H45C H -0.050932 -0.255831 0.096212 0.297 Uiso 1 1 calc GR . . . .
C46 C -0.0645(10) -0.0900(9) 0.0870(6) 0.219(5) Uani 1 1 d . . . . .
H46A H 0.014512 -0.034954 0.128189 0.263 Uiso 1 1 calc R . . . .
H46B H -0.131229 -0.060600 0.093758 0.263 Uiso 1 1 calc R . . . .


_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
Cr1 P1 2.4302(5) . ?
Cr1 N1 1.9449(16) . ?
Cr1 N2 1.9423(16) . ?
Cr1 C8 2.2287(18) . ?
Cr1 C9 2.2396(19) . ?
Cr1 C10 2.2341(19) . ?
Cr1 C12 2.269(2) . ?
Cr1 C11 2.250(2) . ?
P1 C13 1.8267(19) . ?
P1 C19 1.8185(19) . ?
P1 C1 1.8281(18) . ?
N1 N2 1.434(2) . ?
N1 C31 1.390(2) . ?
N2 C25 1.395(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.390(3) . ?
C19 C24 1.393(3) . ?
C19 C20 1.393(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.398(3) . ?
C31 C36 1.404(3) . ?
C31 C32 1.405(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(3) . ?
C25 C30 1.396(3) . ?
C25 C26 1.407(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.388(3) . ?
C6 C7 1.519(3) . ?
C6 C5 1.400(3) . ?
C8 C7 1.513(3) . ?
C8 C9 1.428(3) . ?
C8 C12 1.428(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.387(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(3) . ?
C9 C10 1.423(3) . ?
C9 C43 1.504(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(3) . ?
C10 C11 1.430(3) . ?
C10 C37 1.510(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(3) . ?
C12 C11 1.422(3) . ?
C12 C41 1.508(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.379(3) . ?
C27 C26 1.380(3) . ?
C28 H28 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C11 C39 1.507(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.371(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(4) . ?
C17 H17 0.9300 . ?
C34 H34 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.529(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.526(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.518(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.437(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C47 C47 1.474(15) 2 ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.491(13) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.483(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 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
N1 Cr1 P1 94.50(5) . . ?
N1 Cr1 C8 150.72(7) . . ?
N1 Cr1 C9 116.58(7) . . ?
N1 Cr1 C10 105.52(7) . . ?
N1 Cr1 C12 162.31(7) . . ?
N1 Cr1 C11 125.82(7) . . ?
N2 Cr1 P1 108.20(5) . . ?
N2 Cr1 N1 43.30(6) . . ?
N2 Cr1 C8 161.50(7) . . ?
N2 Cr1 C9 140.79(7) . . ?
N2 Cr1 C10 107.31(7) . . ?
N2 Cr1 C12 125.36(7) . . ?
N2 Cr1 C11 100.47(7) . . ?
C8 Cr1 P1 85.54(5) . . ?
C8 Cr1 C9 37.29(7) . . ?
C8 Cr1 C10 62.14(7) . . ?
C8 Cr1 C12 37.00(7) . . ?
C8 Cr1 C11 61.68(7) . . ?
C9 Cr1 P1 106.52(5) . . ?
C9 Cr1 C12 61.87(8) . . ?
C9 Cr1 C11 61.80(8) . . ?
C10 Cr1 P1 143.46(6) . . ?
C10 Cr1 C9 37.10(8) . . ?
C10 Cr1 C12 61.88(8) . . ?
C10 Cr1 C11 37.19(8) . . ?
C12 Cr1 P1 102.83(5) . . ?
C11 Cr1 P1 139.49(6) . . ?
C11 Cr1 C12 36.68(8) . . ?
C13 P1 Cr1 109.17(6) . . ?
C13 P1 C1 104.84(8) . . ?
C19 P1 Cr1 117.86(6) . . ?
C19 P1 C13 105.52(9) . . ?
C19 P1 C1 104.19(8) . . ?
C1 P1 Cr1 114.18(6) . . ?
N2 N1 Cr1 68.25(9) . . ?
C31 N1 Cr1 131.53(13) . . ?
C31 N1 N2 115.24(15) . . ?
N1 N2 Cr1 68.45(9) . . ?
C25 N2 Cr1 132.71(13) . . ?
C25 N2 N1 116.44(15) . . ?
C14 C13 P1 118.30(15) . . ?
C18 C13 P1 122.51(15) . . ?
C18 C13 C14 119.17(18) . . ?
C24 C19 P1 117.91(14) . . ?
C20 C19 P1 122.62(15) . . ?
C20 C19 C24 119.47(17) . . ?
C6 C1 P1 119.93(14) . . ?
C2 C1 P1 120.43(14) . . ?
C2 C1 C6 119.61(17) . . ?
N1 C31 C36 122.17(17) . . ?
N1 C31 C32 120.15(17) . . ?
C36 C31 C32 117.55(18) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.40(19) . . ?
C15 C14 H14 119.8 . . ?
N2 C25 C30 123.45(18) . . ?
N2 C25 C26 118.02(18) . . ?
C30 C25 C26 118.27(18) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C1 C6 C7 123.22(17) . . ?
C5 C6 C1 117.77(18) . . ?
C5 C6 C7 118.83(17) . . ?
C7 C8 Cr1 126.22(13) . . ?
C9 C8 Cr1 71.77(10) . . ?
C9 C8 C7 124.53(18) . . ?
C12 C8 Cr1 73.04(11) . . ?
C12 C8 C7 126.64(18) . . ?
C12 C8 C9 108.50(17) . . ?
C6 C7 H7A 107.6 . . ?
C6 C7 H7B 107.6 . . ?
C8 C7 C6 118.70(16) . . ?
C8 C7 H7A 107.6 . . ?
C8 C7 H7B 107.6 . . ?
H7A C7 H7B 107.1 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.8 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.16(19) . . ?
C3 C2 H2 119.4 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.29(18) . . ?
C23 C24 H24 119.9 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.95(19) . . ?
C21 C20 H20 120.0 . . ?
C8 C9 Cr1 70.94(11) . . ?
C8 C9 C43 125.29(18) . . ?
C10 C9 Cr1 71.24(11) . . ?
C10 C9 C8 107.73(18) . . ?
C10 C9 C43 126.91(19) . . ?
C43 C9 Cr1 125.78(14) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.94(19) . . ?
C4 C5 H5 119.0 . . ?
C9 C10 Cr1 71.66(11) . . ?
C9 C10 C11 107.81(18) . . ?
C9 C10 C37 126.3(2) . . ?
C11 C10 Cr1 71.99(11) . . ?
C11 C10 C37 125.9(2) . . ?
C37 C10 Cr1 122.87(14) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.2(2) . . ?
C28 C29 H29 119.4 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C8 C12 Cr1 69.96(11) . . ?
C8 C12 C41 126.50(19) . . ?
C11 C12 Cr1 70.92(11) . . ?
C11 C12 C8 107.35(18) . . ?
C11 C12 C41 125.81(19) . . ?
C41 C12 Cr1 129.60(16) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.97(19) . . ?
C21 C22 H22 120.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.58(19) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.93(19) . . ?
C3 C4 H4 120.0 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 119.0(2) . . ?
C27 C28 H28 120.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.41(19) . . ?
C22 C21 H21 119.8 . . ?
C10 C11 Cr1 70.82(11) . . ?
C10 C11 C39 126.2(2) . . ?
C12 C11 Cr1 72.40(11) . . ?
C12 C11 C10 108.56(18) . . ?
C12 C11 C39 125.2(2) . . ?
C39 C11 Cr1 122.94(15) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.6(2) . . ?
C34 C35 H35 119.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.5 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C9 C43 H43A 109.2 . . ?
C9 C43 H43B 109.2 . . ?
C9 C43 C44 112.06(19) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C11 C39 H39A 109.0 . . ?
C11 C39 H39B 109.0 . . ?
C11 C39 C40 113.0(2) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C10 C37 H37A 109.0 . . ?
C10 C37 H37B 109.0 . . ?
C10 C37 C38 113.03(19) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C12 C41 H41A 107.9 . . ?
C12 C41 H41B 107.9 . . ?
H41A C41 H41B 107.2 . . ?
C42 C41 C12 117.7(2) . . ?
C42 C41 H41A 107.9 . . ?
C42 C41 H41B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C47 H47A 106.9 2 . ?
C47 C47 H47B 106.9 2 . ?
C47 C47 C46 121.6(9) 2 . ?
H47A C47 H47B 106.7 . . ?
C46 C47 H47A 106.9 . . ?
C46 C47 H47B 106.9 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C47 C46 H46A 107.5 . . ?
C47 C46 H46B 107.5 . . ?
C45 C46 C47 119.1(8) . . ?
C45 C46 H46A 107.5 . . ?
C45 C46 H46B 107.5 . . ?
H46A C46 H46B 107.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_1602_sq
_database_code_depnum_ccdc_archive 'CCDC 1860877'
loop_
_audit_author_name
_audit_author_address
'Jianhao Yin'
;Peking University
China
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H160 K4 P4'
_chemical_formula_sum            'C104 H160 K4 P4'
_chemical_formula_weight         1690.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P 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'
K K 0.2009 0.2494 '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                   21.0786(4)
_cell_length_b                   24.3001(5)
_cell_length_c                   21.1776(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.440(2)
_cell_angle_gamma                90
_cell_volume                     10844.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49839
_cell_measurement_temperature    179.98(11)
_cell_measurement_theta_max      29.9830
_cell_measurement_theta_min      3.6070
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            188963
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   0.50   16.00    --   -5.70  57.00  90.00   52
  2  ω    -35.00  25.00   0.50   16.00    --   -5.70  38.00 150.00  120
  3  ω    -31.00  -5.00   0.50   16.00    --   -5.70 -19.00 -90.00   52
  4  ω    -95.00  39.00   0.50   16.00    --   -5.70 -19.00 150.00  268
  5  ω    -22.00  32.00   0.50   16.00    --   -5.70 -82.00-120.00  108
  6  ω    -20.00  57.00   0.50   16.00    --    6.00  57.00-180.00  154
  7  ω      8.00  34.00   0.50   16.00    --    6.00  38.00  90.00   52
  8  ω    -21.00  95.00   0.50   16.00    --    6.00  38.00  60.00  232
  9  ω    -12.00  42.00   0.50   16.00    --    6.00 -82.00-120.00  108
 10  ω    -19.00  13.00   0.50   16.00    --    6.00 -82.00  30.00   64
;
_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      -0.0012489000
_diffrn_orient_matrix_UB_12      -0.0288019000
_diffrn_orient_matrix_UB_13      0.0052349000
_diffrn_orient_matrix_UB_21      0.0253540000
_diffrn_orient_matrix_UB_22      0.0022095000
_diffrn_orient_matrix_UB_23      0.0224986000
_diffrn_orient_matrix_UB_31      -0.0220958000
_diffrn_orient_matrix_UB_32      0.0041685000
_diffrn_orient_matrix_UB_33      0.0242808000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17211
_reflns_number_total             20261
_reflns_odcompleteness_completeness 99.73
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         20261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.039
_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)+(0.0941P)²+16.1789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2023
_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.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C48(H48), C51(H51), C74(H74), C77(H77), C100(H100),
 C103(H103)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C33(H33A,H33B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B),
  C59(H59A,H59B), C65(H65A,H65B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,
 H71B), C85(H85A,H85B), C91(H91A,H91B), C93(H93A,H93B), C95(H95A,H95B),
 C97(H97A,H97B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C28(H28), C29(H29), C30(H30), C31(H31),
 C54(H54), C55(H55), C56(H56), C57(H57), C80(H80), C81(H81), C82(H82), C83(H83)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C92(H92A,H92B,H92C), C94(H94A,H94B,
 H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C104(H10G,H10H,H10I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.35829(3) 0.57539(5) 0.70748(4) 0.0690(3) Uani 1 1 d . . . . .
K2 K 0.60644(3) 0.51944(3) 0.76560(3) 0.04256(17) Uani 1 1 d . . . . .
K3 K 0.85798(3) 0.54676(3) 0.69282(3) 0.04036(16) Uani 1 1 d . . . . .
K4 K 1.10536(3) 0.63095(3) 0.66878(3) 0.04318(17) Uani 1 1 d . . . . .
P1 P 0.31737(4) 0.73570(3) 0.50723(4) 0.03704(18) Uani 1 1 d . . . . .
P2 P 0.39783(4) 0.37027(4) 0.85862(5) 0.0530(2) Uani 1 1 d . . . . .
P3 P 0.86077(4) 0.53973(4) 0.94960(4) 0.0488(2) Uani 1 1 d . . . . .
P4 P 0.90367(5) 0.78526(4) 0.74878(5) 0.0581(3) Uani 1 1 d . . . . .
C1 C 0.23689(14) 0.70652(12) 0.49849(14) 0.0365(6) Uani 1 1 d . . . . .
C2 C 0.19035(17) 0.73176(15) 0.46064(18) 0.0535(9) Uani 1 1 d . . . . .
H2 H 0.200343 0.763981 0.439384 0.064 Uiso 1 1 calc R . . . .
C3 C 0.12984(18) 0.71042(19) 0.4537(2) 0.0654(11) Uani 1 1 d . . . . .
H3 H 0.099630 0.728435 0.428506 0.078 Uiso 1 1 calc R . . . .
C4 C 0.11432(17) 0.66219(17) 0.48434(17) 0.0557(9) Uani 1 1 d . . . . .
H4 H 0.073845 0.647289 0.479550 0.067 Uiso 1 1 calc R . . . .
C5 C 0.15941(15) 0.63654(14) 0.52196(15) 0.0428(7) Uani 1 1 d . . . . .
H5 H 0.148832 0.604031 0.542344 0.051 Uiso 1 1 calc R . . . .
C6 C 0.22076(14) 0.65777(12) 0.53057(13) 0.0337(6) Uani 1 1 d . . . . .
C7 C 0.26726(14) 0.62631(13) 0.57254(14) 0.0367(6) Uani 1 1 d . . . . .
H7A H 0.277368 0.592001 0.551644 0.044 Uiso 1 1 calc R . . . .
H7B H 0.306170 0.647512 0.576215 0.044 Uiso 1 1 calc R . . . .
C8 C 0.24571(13) 0.61307(13) 0.63832(13) 0.0345(6) Uani 1 1 d . . . . .
C9 C 0.22544(13) 0.56087(13) 0.66037(14) 0.0360(6) Uani 1 1 d . . . . .
C10 C 0.21669(13) 0.56581(15) 0.72616(14) 0.0419(7) Uani 1 1 d . . . . .
C11 C 0.23042(16) 0.61922(18) 0.74468(15) 0.0522(9) Uani 1 1 d . . . . .
C12 C 0.24953(15) 0.64928(15) 0.69093(15) 0.0439(7) Uani 1 1 d . . . . .
C13 C 0.20080(17) 0.51879(19) 0.77067(17) 0.0572(10) Uani 1 1 d . . . . .
H13A H 0.180366 0.489486 0.746613 0.069 Uiso 1 1 calc R . . . .
H13B H 0.171004 0.531820 0.801470 0.069 Uiso 1 1 calc R . . . .
C14 C 0.2598(2) 0.4957(3) 0.8054(2) 0.0878(17) Uani 1 1 d . . . . .
H14A H 0.288649 0.481351 0.775187 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.247340 0.466838 0.833423 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.280184 0.524563 0.829292 0.132 Uiso 1 1 calc GR . . . .
C15 C 0.2237(3) 0.6427(3) 0.81100(19) 0.0872(17) Uani 1 1 d . . . . .
H15A H 0.251141 0.674559 0.815796 0.105 Uiso 1 1 calc R . . . .
H15B H 0.237675 0.615374 0.841655 0.105 Uiso 1 1 calc R . . . .
C16 C 0.1556(3) 0.6597(3) 0.8250(3) 0.109(2) Uani 1 1 d . . . . .
H16A H 0.126988 0.630840 0.811988 0.163 Uiso 1 1 calc GR . . . .
H16B H 0.145122 0.692786 0.802346 0.163 Uiso 1 1 calc GR . . . .
H16C H 0.151890 0.665997 0.869519 0.163 Uiso 1 1 calc GR . . . .
C17 C 0.27489(18) 0.70711(17) 0.69082(19) 0.0576(9) Uani 1 1 d . . . . .
H17A H 0.303517 0.711094 0.655965 0.069 Uiso 1 1 calc R . . . .
H17B H 0.299252 0.713221 0.729656 0.069 Uiso 1 1 calc R . . . .
C18 C 0.2241(3) 0.7505(2) 0.6850(3) 0.0912(16) Uani 1 1 d . . . . .
H18A H 0.196274 0.742052 0.649768 0.137 Uiso 1 1 calc GR . . . .
H18B H 0.243462 0.785758 0.678519 0.137 Uiso 1 1 calc GR . . . .
H18C H 0.200261 0.751386 0.723007 0.137 Uiso 1 1 calc GR . . . .
C19 C 0.21367(19) 0.50985(15) 0.62042(18) 0.0522(8) Uani 1 1 d . . . . .
H19A H 0.173217 0.494175 0.631849 0.063 Uiso 1 1 calc R . . . .
H19B H 0.209973 0.521009 0.576507 0.063 Uiso 1 1 calc R . . . .
C20 C 0.2630(3) 0.4658(2) 0.6259(3) 0.0936(17) Uani 1 1 d . . . . .
H20A H 0.248407 0.433529 0.603923 0.140 Uiso 1 1 calc GR . . . .
H20B H 0.270717 0.457164 0.669685 0.140 Uiso 1 1 calc GR . . . .
H20C H 0.301606 0.478574 0.607756 0.140 Uiso 1 1 calc GR . . . .
C21 C 0.2663(2) 0.83803(16) 0.5345(2) 0.0703(12) Uani 1 1 d . . . . .
H21A H 0.225170 0.821199 0.535931 0.105 Uiso 1 1 calc GR . . . .
H21B H 0.261728 0.876162 0.523465 0.105 Uiso 1 1 calc GR . . . .
H21C H 0.287200 0.835001 0.575158 0.105 Uiso 1 1 calc GR . . . .
C22 C 0.30584(17) 0.80894(14) 0.48509(18) 0.0500(8) Uani 1 1 d . . . . .
H22 H 0.283832 0.811067 0.443846 0.060 Uiso 1 1 calc R . . . .
C23 C 0.3713(2) 0.83632(16) 0.4809(2) 0.0656(11) Uani 1 1 d . . . . .
H23A H 0.392818 0.834503 0.521406 0.098 Uiso 1 1 calc GR . . . .
H23B H 0.366156 0.874116 0.468683 0.098 Uiso 1 1 calc GR . . . .
H23C H 0.395948 0.817436 0.450164 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.3234(2) 0.71923(18) 0.37259(18) 0.0646(11) Uani 1 1 d . . . . .
H24A H 0.281985 0.702797 0.371468 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.348140 0.704144 0.339295 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.319514 0.758299 0.366987 0.097 Uiso 1 1 calc GR . . . .
C25 C 0.35596(17) 0.70731(14) 0.43578(16) 0.0463(7) Uani 1 1 d . . . . .
H25 H 0.398057 0.724309 0.434363 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3669(2) 0.64582(16) 0.4436(2) 0.0597(10) Uani 1 1 d . . . . .
H26A H 0.390160 0.639101 0.482408 0.089 Uiso 1 1 calc GR . . . .
H26B H 0.390751 0.632317 0.408811 0.089 Uiso 1 1 calc GR . . . .
H26C H 0.326777 0.627219 0.444540 0.089 Uiso 1 1 calc GR . . . .
C27 C 0.47674(16) 0.36762(15) 0.82214(18) 0.0495(8) Uani 1 1 d . . . . .
C28 C 0.52468(19) 0.33225(17) 0.8449(2) 0.0620(10) Uani 1 1 d . . . . .
H28 H 0.516506 0.309847 0.879314 0.074 Uiso 1 1 calc R . . . .
C29 C 0.58327(19) 0.32948(19) 0.8180(3) 0.0711(12) Uani 1 1 d . . . . .
H29 H 0.614340 0.305826 0.834183 0.085 Uiso 1 1 calc R . . . .
C30 C 0.59505(19) 0.36251(19) 0.7667(3) 0.0751(14) Uani 1 1 d . . . . .
H30 H 0.634294 0.360915 0.747652 0.090 Uiso 1 1 calc R . . . .
C31 C 0.54938(19) 0.39759(17) 0.7436(2) 0.0609(11) Uani 1 1 d . . . . .
H31 H 0.558427 0.419333 0.708798 0.073 Uiso 1 1 calc R . . . .
C32 C 0.48910(16) 0.40204(15) 0.77046(17) 0.0476(8) Uani 1 1 d . . . . .
C33 C 0.44201(17) 0.44230(16) 0.74193(17) 0.0526(9) Uani 1 1 d . . . . .
H33A H 0.429296 0.429094 0.700280 0.063 Uiso 1 1 calc R . . . .
H33B H 0.404518 0.442335 0.767564 0.063 Uiso 1 1 calc R . . . .
C34 C 0.46474(14) 0.50082(15) 0.73568(14) 0.0436(7) Uani 1 1 d . . . . .
C35 C 0.48640(16) 0.52715(17) 0.68017(15) 0.0495(8) Uani 1 1 d . . . . .
C36 C 0.50078(14) 0.58240(16) 0.69505(15) 0.0448(8) Uani 1 1 d . . . . .
C37 C 0.48931(13) 0.59063(14) 0.76007(15) 0.0415(7) Uani 1 1 d . . . . .
C38 C 0.46673(13) 0.54069(15) 0.78515(14) 0.0402(7) Uani 1 1 d . . . . .
C39 C 0.52270(17) 0.62601(18) 0.64919(19) 0.0595(10) Uani 1 1 d . . . . .
H39A H 0.543341 0.607883 0.614440 0.071 Uiso 1 1 calc R . . . .
H39B H 0.554148 0.648966 0.670587 0.071 Uiso 1 1 calc R . . . .
C40 C 0.4698(2) 0.6632(3) 0.6220(3) 0.0876(16) Uani 1 1 d . . . . .
H40A H 0.487614 0.689255 0.593332 0.131 Uiso 1 1 calc GR . . . .
H40B H 0.449989 0.682507 0.655780 0.131 Uiso 1 1 calc GR . . . .
H40C H 0.438745 0.641084 0.599863 0.131 Uiso 1 1 calc GR . . . .
C41 C 0.49701(18) 0.64359(16) 0.7959(2) 0.0571(9) Uani 1 1 d . . . . .
H41A H 0.529375 0.665455 0.775933 0.069 Uiso 1 1 calc R . . . .
H41B H 0.512186 0.635177 0.838428 0.069 Uiso 1 1 calc R . . . .
C42 C 0.4368(3) 0.6783(2) 0.8001(3) 0.0825(14) Uani 1 1 d . . . . .
H42A H 0.420660 0.686246 0.758266 0.124 Uiso 1 1 calc GR . . . .
H42B H 0.446409 0.712071 0.821721 0.124 Uiso 1 1 calc GR . . . .
H42C H 0.405421 0.658264 0.822838 0.124 Uiso 1 1 calc GR . . . .
C43 C 0.4916(2) 0.5010(2) 0.61584(18) 0.0719(12) Uani 1 1 d . . . . .
H43A H 0.495763 0.461508 0.621315 0.086 Uiso 1 1 calc R . . . .
H43B H 0.530208 0.514097 0.596845 0.086 Uiso 1 1 calc R . . . .
C44 C 0.4360(3) 0.5122(4) 0.5701(3) 0.135(3) Uani 1 1 d . . . . .
H44A H 0.440024 0.489676 0.533123 0.202 Uiso 1 1 calc GR . . . .
H44B H 0.436008 0.550272 0.558106 0.202 Uiso 1 1 calc GR . . . .
H44C H 0.396894 0.503579 0.590212 0.202 Uiso 1 1 calc GR . . . .
C45 C 0.44770(15) 0.53102(16) 0.85209(14) 0.0465(8) Uani 1 1 d . . . . .
H45A H 0.414912 0.503016 0.852423 0.056 Uiso 1 1 calc R . . . .
H45B H 0.429750 0.564679 0.868587 0.056 Uiso 1 1 calc R . . . .
C46 C 0.50284(19) 0.51285(18) 0.89557(16) 0.0566(9) Uani 1 1 d . . . . .
H46A H 0.518942 0.478173 0.881311 0.085 Uiso 1 1 calc GR . . . .
H46B H 0.488226 0.509038 0.937913 0.085 Uiso 1 1 calc GR . . . .
H46C H 0.535960 0.539941 0.894762 0.085 Uiso 1 1 calc GR . . . .
C47 C 0.3308(3) 0.3372(3) 0.7488(3) 0.0953(17) Uani 1 1 d . . . . .
H47A H 0.308831 0.371385 0.754159 0.143 Uiso 1 1 calc GR . . . .
H47B H 0.302476 0.310764 0.729477 0.143 Uiso 1 1 calc GR . . . .
H47C H 0.366457 0.342768 0.722226 0.143 Uiso 1 1 calc GR . . . .
C48 C 0.3539(2) 0.31576(18) 0.8131(3) 0.0760(13) Uani 1 1 d . . . . .
H48 H 0.315705 0.307745 0.836834 0.091 Uiso 1 1 calc R . . . .
C49 C 0.3893(3) 0.2608(2) 0.8069(4) 0.112(2) Uani 1 1 d . . . . .
H49A H 0.427903 0.266629 0.784756 0.168 Uiso 1 1 calc GR . . . .
H49B H 0.362970 0.235146 0.783774 0.168 Uiso 1 1 calc GR . . . .
H49C H 0.398993 0.246361 0.848153 0.168 Uiso 1 1 calc GR . . . .
C50 C 0.3467(3) 0.3268(3) 0.9658(3) 0.103(2) Uani 1 1 d . . . . .
H50A H 0.322627 0.360331 0.965513 0.154 Uiso 1 1 calc GR . . . .
H50B H 0.352880 0.314347 1.008571 0.154 Uiso 1 1 calc GR . . . .
H50C H 0.324094 0.299232 0.941832 0.154 Uiso 1 1 calc GR . . . .
C51 C 0.4119(2) 0.3372(2) 0.9362(2) 0.0743(13) Uani 1 1 d . . . . .
H51 H 0.433822 0.302049 0.930451 0.089 Uiso 1 1 calc R . . . .
C52 C 0.4518(3) 0.3742(2) 0.9784(2) 0.0891(17) Uani 1 1 d . . . . .
H52A H 0.492357 0.380008 0.959810 0.134 Uiso 1 1 calc GR . . . .
H52B H 0.457780 0.357229 1.019053 0.134 Uiso 1 1 calc GR . . . .
H52C H 0.430745 0.408920 0.983188 0.134 Uiso 1 1 calc GR . . . .
C53 C 0.77695(15) 0.51755(15) 0.95224(15) 0.0439(7) Uani 1 1 d . . . . .
C54 C 0.74017(18) 0.52538(18) 1.00532(16) 0.0544(9) Uani 1 1 d . . . . .
H54 H 0.757556 0.544113 1.039919 0.065 Uiso 1 1 calc R . . . .
C55 C 0.67907(17) 0.50625(18) 1.00793(18) 0.0564(10) Uani 1 1 d . . . . .
H55 H 0.655631 0.511779 1.044008 0.068 Uiso 1 1 calc R . . . .
C56 C 0.65286(17) 0.47904(17) 0.95728(19) 0.0581(10) Uani 1 1 d . . . . .
H56 H 0.611630 0.465622 0.959114 0.070 Uiso 1 1 calc R . . . .
C57 C 0.68752(16) 0.47125(15) 0.90287(17) 0.0476(8) Uani 1 1 d . . . . .
H57 H 0.669088 0.452865 0.868545 0.057 Uiso 1 1 calc R . . . .
C58 C 0.74955(14) 0.49072(13) 0.89929(14) 0.0390(7) Uani 1 1 d . . . . .
C59 C 0.78489(15) 0.48141(14) 0.83842(15) 0.0427(7) Uani 1 1 d . . . . .
H59A H 0.827256 0.496579 0.843714 0.051 Uiso 1 1 calc R . . . .
H59B H 0.789299 0.442077 0.832081 0.051 Uiso 1 1 calc R . . . .
C60 C 0.75451(13) 0.50602(12) 0.77923(13) 0.0339(6) Uani 1 1 d . . . . .
C61 C 0.73959(12) 0.47722(12) 0.72307(13) 0.0319(6) Uani 1 1 d . . . . .
C62 C 0.71619(13) 0.51542(12) 0.67778(14) 0.0352(6) Uani 1 1 d . . . . .
C63 C 0.71732(13) 0.56834(12) 0.70636(13) 0.0334(6) Uani 1 1 d . . . . .
C64 C 0.74031(13) 0.56256(12) 0.76902(13) 0.0323(6) Uani 1 1 d . . . . .
C65 C 0.68892(18) 0.50199(16) 0.61279(16) 0.0504(8) Uani 1 1 d . . . . .
H65A H 0.668507 0.466271 0.614639 0.060 Uiso 1 1 calc R . . . .
H65B H 0.656326 0.528870 0.602240 0.060 Uiso 1 1 calc R . . . .
C66 C 0.7352(3) 0.5010(2) 0.5609(2) 0.0801(14) Uani 1 1 d . . . . .
H66A H 0.713951 0.489894 0.522355 0.120 Uiso 1 1 calc GR . . . .
H66B H 0.768505 0.475342 0.571200 0.120 Uiso 1 1 calc GR . . . .
H66C H 0.752886 0.537040 0.555769 0.120 Uiso 1 1 calc GR . . . .
C67 C 0.69691(15) 0.62167(13) 0.67542(16) 0.0419(7) Uani 1 1 d . . . . .
H67A H 0.674271 0.643540 0.705848 0.050 Uiso 1 1 calc R . . . .
H67B H 0.667621 0.613437 0.640633 0.050 Uiso 1 1 calc R . . . .
C68 C 0.7513(2) 0.65553(18) 0.6506(2) 0.0714(12) Uani 1 1 d . . . . .
H68A H 0.735368 0.689974 0.634722 0.107 Uiso 1 1 calc GR . . . .
H68B H 0.771302 0.635795 0.617273 0.107 Uiso 1 1 calc GR . . . .
H68C H 0.781760 0.662265 0.684235 0.107 Uiso 1 1 calc GR . . . .
C69 C 0.74987(15) 0.41638(13) 0.71212(17) 0.0438(7) Uani 1 1 d . . . . .
H69A H 0.720369 0.404045 0.679192 0.053 Uiso 1 1 calc R . . . .
H69B H 0.740026 0.396645 0.750470 0.053 Uiso 1 1 calc R . . . .
C70 C 0.81730(19) 0.40130(16) 0.6932(2) 0.0654(11) Uani 1 1 d . . . . .
H70A H 0.827083 0.419628 0.654479 0.098 Uiso 1 1 calc GR . . . .
H70B H 0.820219 0.362212 0.687363 0.098 Uiso 1 1 calc GR . . . .
H70C H 0.846887 0.412606 0.725872 0.098 Uiso 1 1 calc GR . . . .
C71 C 0.74466(16) 0.60851(14) 0.81709(15) 0.0431(7) Uani 1 1 d . . . . .
H71A H 0.757973 0.641866 0.796029 0.052 Uiso 1 1 calc R . . . .
H71B H 0.777133 0.599234 0.848569 0.052 Uiso 1 1 calc R . . . .
C72 C 0.6829(2) 0.61997(17) 0.85042(18) 0.0577(9) Uani 1 1 d . . . . .
H72A H 0.649414 0.625837 0.819541 0.087 Uiso 1 1 calc GR . . . .
H72B H 0.687715 0.652228 0.876269 0.087 Uiso 1 1 calc GR . . . .
H72C H 0.672468 0.589086 0.876467 0.087 Uiso 1 1 calc GR . . . .
C73 C 0.8958(2) 0.43001(19) 0.9579(2) 0.0633(10) Uani 1 1 d . . . . .
H73A H 0.851862 0.420565 0.951320 0.095 Uiso 1 1 calc GR . . . .
H73B H 0.917025 0.400998 0.980728 0.095 Uiso 1 1 calc GR . . . .
H73C H 0.915202 0.434909 0.917735 0.095 Uiso 1 1 calc GR . . . .
C74 C 0.90077(18) 0.48270(19) 0.99521(19) 0.0609(10) Uani 1 1 d . . . . .
H74 H 0.945986 0.492037 0.997953 0.073 Uiso 1 1 calc R . . . .
C75 C 0.8793(3) 0.4745(2) 1.0633(2) 0.0823(15) Uani 1 1 d . . . . .
H75A H 0.880135 0.509218 1.084945 0.123 Uiso 1 1 calc GR . . . .
H75B H 0.907515 0.449239 1.084676 0.123 Uiso 1 1 calc GR . . . .
H75C H 0.836996 0.459970 1.062796 0.123 Uiso 1 1 calc GR . . . .
C76 C 0.8251(2) 0.6467(2) 0.9765(2) 0.0735(12) Uani 1 1 d . . . . .
H76A H 0.840993 0.656772 0.936001 0.110 Uiso 1 1 calc GR . . . .
H76B H 0.827753 0.677838 1.004386 0.110 Uiso 1 1 calc GR . . . .
H76C H 0.781714 0.635213 0.971786 0.110 Uiso 1 1 calc GR . . . .
C77 C 0.86507(19) 0.59930(19) 1.0043(2) 0.0630(10) Uani 1 1 d . . . . .
H77 H 0.847898 0.588492 1.045016 0.076 Uiso 1 1 calc R . . . .
C78 C 0.9343(3) 0.6153(3) 1.0137(3) 0.0933(16) Uani 1 1 d . . . . .
H78A H 0.956184 0.587049 1.037242 0.140 Uiso 1 1 calc GR . . . .
H78B H 0.937011 0.649383 1.036602 0.140 Uiso 1 1 calc GR . . . .
H78C H 0.953355 0.619655 0.973358 0.140 Uiso 1 1 calc GR . . . .
C79 C 0.97268(18) 0.78084(14) 0.6966(2) 0.0592(10) Uani 1 1 d . . . . .
C80 C 1.0221(2) 0.82022(17) 0.6959(3) 0.0846(16) Uani 1 1 d . . . . .
H80 H 1.021485 0.849070 0.724743 0.102 Uiso 1 1 calc R . . . .
C81 C 1.0706(2) 0.8174(2) 0.6544(3) 0.0955(19) Uani 1 1 d . . . . .
H81 H 1.102730 0.843705 0.656225 0.115 Uiso 1 1 calc R . . . .
C82 C 1.0725(2) 0.7764(2) 0.6104(3) 0.0835(15) Uani 1 1 d . . . . .
H82 H 1.104640 0.775396 0.581184 0.100 Uiso 1 1 calc R . . . .
C83 C 1.02537(17) 0.73610(16) 0.6100(2) 0.0604(10) Uani 1 1 d . . . . .
H83 H 1.026697 0.707962 0.580300 0.073 Uiso 1 1 calc R . . . .
C84 C 0.97610(15) 0.73692(13) 0.65321(18) 0.0466(8) Uani 1 1 d . . . . .
C85 C 0.92808(14) 0.69015(12) 0.65007(15) 0.0365(6) Uani 1 1 d . . . . .
H85A H 0.895615 0.696976 0.680772 0.044 Uiso 1 1 calc R . . . .
H85B H 0.907635 0.689983 0.608526 0.044 Uiso 1 1 calc R . . . .
C86 C 0.95693(12) 0.63388(11) 0.66267(13) 0.0306(6) Uani 1 1 d . . . . .
C87 C 0.97586(13) 0.61296(12) 0.72214(14) 0.0338(6) Uani 1 1 d . . . . .
C88 C 1.00051(13) 0.55911(12) 0.71327(15) 0.0360(6) Uani 1 1 d . . . . .
C89 C 0.99765(13) 0.54766(12) 0.64777(15) 0.0369(6) Uani 1 1 d . . . . .
C90 C 0.97016(13) 0.59361(12) 0.61638(14) 0.0352(6) Uani 1 1 d . . . . .
C91 C 1.02619(16) 0.52139(14) 0.76443(17) 0.0477(8) Uani 1 1 d . . . . .
H91A H 1.050040 0.543265 0.795102 0.057 Uiso 1 1 calc R . . . .
H91B H 1.055511 0.495700 0.745718 0.057 Uiso 1 1 calc R . . . .
C92 C 0.97610(18) 0.48884(16) 0.79886(18) 0.0532(8) Uani 1 1 d . . . . .
H92A H 0.952479 0.466584 0.769109 0.080 Uiso 1 1 calc GR . . . .
H92B H 0.947842 0.513788 0.819238 0.080 Uiso 1 1 calc GR . . . .
H92C H 0.996353 0.465587 0.829978 0.080 Uiso 1 1 calc GR . . . .
C93 C 0.97128(17) 0.64293(15) 0.78361(15) 0.0467(7) Uani 1 1 d . . . . .
H93A H 0.983775 0.680936 0.777482 0.056 Uiso 1 1 calc R . . . .
H93B H 1.000959 0.626650 0.813962 0.056 Uiso 1 1 calc R . . . .
C94 C 0.9061(2) 0.64175(18) 0.8104(2) 0.0643(10) Uani 1 1 d . . . . .
H94A H 0.876049 0.655869 0.779700 0.096 Uiso 1 1 calc GR . . . .
H94B H 0.905500 0.664064 0.847761 0.096 Uiso 1 1 calc GR . . . .
H94C H 0.895180 0.604559 0.820813 0.096 Uiso 1 1 calc GR . . . .
C95 C 1.02012(17) 0.49526(14) 0.61762(19) 0.0513(8) Uani 1 1 d . . . . .
H95A H 1.057634 0.482546 0.640731 0.062 Uiso 1 1 calc R . . . .
H95B H 1.032582 0.503514 0.574869 0.062 Uiso 1 1 calc R . . . .
C96 C 0.9723(2) 0.44900(15) 0.61502(19) 0.0576(9) Uani 1 1 d . . . . .
H96A H 0.935963 0.460127 0.589970 0.086 Uiso 1 1 calc GR . . . .
H96B H 0.959448 0.440348 0.657030 0.086 Uiso 1 1 calc GR . . . .
H96C H 0.991177 0.417114 0.596405 0.086 Uiso 1 1 calc GR . . . .
C97 C 0.95568(17) 0.59720(16) 0.54674(15) 0.0476(8) Uani 1 1 d . . . . .
H97A H 0.987226 0.576029 0.524662 0.057 Uiso 1 1 calc R . . . .
H97B H 0.959789 0.635267 0.533686 0.057 Uiso 1 1 calc R . . . .
C98 C 0.8902(2) 0.57672(19) 0.52630(17) 0.0603(10) Uani 1 1 d . . . . .
H98A H 0.886802 0.576078 0.481017 0.091 Uiso 1 1 calc GR . . . .
H98B H 0.858454 0.600887 0.542547 0.091 Uiso 1 1 calc GR . . . .
H98C H 0.883870 0.540259 0.542442 0.091 Uiso 1 1 calc GR . . . .
C99 C 0.82494(19) 0.80809(17) 0.6463(2) 0.0619(10) Uani 1 1 d . . . . .
H99A H 0.858635 0.796559 0.619647 0.093 Uiso 1 1 calc GR . . . .
H99B H 0.798101 0.833737 0.623799 0.093 Uiso 1 1 calc GR . . . .
H99C H 0.800435 0.776640 0.658239 0.093 Uiso 1 1 calc GR . . . .
C100 C 0.85275(19) 0.83544(15) 0.7049(2) 0.0588(9) Uani 1 1 d . . . . .
H100 H 0.817194 0.844301 0.732067 0.071 Uiso 1 1 calc R . . . .
C101 C 0.8844(2) 0.88986(16) 0.6881(3) 0.0776(14) Uani 1 1 d . . . . .
H10A H 0.900856 0.907048 0.725941 0.116 Uiso 1 1 calc GR . . . .
H10B H 0.853781 0.913711 0.667955 0.116 Uiso 1 1 calc GR . . . .
H10C H 0.918510 0.883034 0.659961 0.116 Uiso 1 1 calc GR . . . .
C102 C 0.9827(5) 0.7928(3) 0.8541(4) 0.155(4) Uani 1 1 d . . . . .
H10D H 0.960900 0.764579 0.876741 0.233 Uiso 1 1 calc GR . . . .
H10E H 1.005369 0.816055 0.883597 0.233 Uiso 1 1 calc GR . . . .
H10F H 1.012048 0.776191 0.825944 0.233 Uiso 1 1 calc GR . . . .
C103 C 0.9345(4) 0.8272(2) 0.8162(3) 0.105(2) Uani 1 1 d . . . . .
H103 H 0.954352 0.860988 0.800881 0.126 Uiso 1 1 calc R . . . .
C104 C 0.8783(5) 0.8410(4) 0.8570(3) 0.164(4) Uani 1 1 d . . . . .
H10G H 0.848394 0.862946 0.833107 0.245 Uiso 1 1 calc GR . . . .
H10H H 0.892793 0.861128 0.893579 0.245 Uiso 1 1 calc GR . . . .
H10I H 0.858168 0.807556 0.870036 0.245 Uiso 1 1 calc GR . . . .


_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
K1 C8 2.905(3) . ?
K1 C9 2.970(3) . ?
K1 C10 3.030(3) . ?
K1 C11 3.021(4) . ?
K1 C12 2.926(4) . ?
K1 C34 2.934(4) . ?
K1 C35 3.013(4) . ?
K1 C36 3.026(3) . ?
K1 C37 2.975(3) . ?
K1 C38 2.907(3) . ?
K2 C34 3.071(3) . ?
K2 C35 3.079(4) . ?
K2 C36 3.060(3) . ?
K2 C37 3.015(3) . ?
K2 C38 3.029(3) . ?
K2 C60 3.144(3) . ?
K2 C61 3.141(3) . ?
K2 C62 3.006(3) . ?
K2 C63 2.932(3) . ?
K2 C64 3.009(3) . ?
K3 C60 3.047(3) . ?
K3 C61 3.094(3) . ?
K3 C62 3.093(3) . ?
K3 C63 3.032(3) . ?
K3 C64 3.017(3) . ?
K3 C86 3.051(3) . ?
K3 C87 3.012(3) . ?
K3 C88 3.039(3) . ?
K3 C89 3.118(3) . ?
K3 C90 3.115(3) . ?
K4 C5 3.341(3) 1_655 ?
K4 C8 3.075(3) 1_655 ?
K4 C9 3.060(3) 1_655 ?
K4 C10 3.057(3) 1_655 ?
K4 C11 3.066(3) 1_655 ?
K4 C12 3.095(3) 1_655 ?
K4 C16 3.518(6) 1_655 ?
K4 C86 3.129(3) . ?
K4 C87 3.012(3) . ?
K4 C88 2.987(3) . ?
K4 C89 3.066(3) . ?
K4 C90 3.165(3) . ?
P1 C1 1.844(3) . ?
P1 C22 1.855(4) . ?
P1 C25 1.868(3) . ?
P2 C27 1.853(3) . ?
P2 C48 1.870(5) . ?
P2 C51 1.846(5) . ?
P3 C53 1.850(3) . ?
P3 C74 1.877(4) . ?
P3 C77 1.854(4) . ?
P4 C79 1.852(5) . ?
P4 C100 1.858(4) . ?
P4 C103 1.858(5) . ?
C1 C2 1.393(4) . ?
C1 C6 1.412(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(4) . ?
C6 C7 1.514(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(4) . ?
C8 C9 1.421(4) . ?
C8 C12 1.420(4) . ?
C9 C10 1.415(4) . ?
C9 C19 1.518(5) . ?
C10 C11 1.384(5) . ?
C10 C13 1.524(5) . ?
C11 C12 1.419(5) . ?
C11 C15 1.526(5) . ?
C12 C17 1.504(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.534(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.529(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.505(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.494(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C22 1.527(5) . ?
C22 H22 0.9800 . ?
C22 C23 1.537(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.516(5) . ?
C25 H25 0.9800 . ?
C25 C26 1.520(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.403(6) . ?
C27 C32 1.407(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.410(5) . ?
C32 C33 1.509(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.507(5) . ?
C34 C35 1.424(5) . ?
C34 C38 1.427(5) . ?
C35 C36 1.410(5) . ?
C35 C43 1.510(5) . ?
C36 C37 1.418(5) . ?
C36 C39 1.517(5) . ?
C37 C38 1.412(5) . ?
C37 C41 1.501(5) . ?
C38 C45 1.502(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.536(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.528(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.527(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.530(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.526(8) . ?
C48 H48 0.9800 . ?
C48 C49 1.536(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.546(7) . ?
C51 H51 0.9800 . ?
C51 C52 1.510(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.394(5) . ?
C53 C58 1.408(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.372(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.365(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.394(5) . ?
C58 C59 1.522(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.516(4) . ?
C60 C61 1.409(4) . ?
C60 C64 1.421(4) . ?
C61 C62 1.414(4) . ?
C61 C69 1.513(4) . ?
C62 C63 1.421(4) . ?
C62 C65 1.514(4) . ?
C63 C64 1.408(4) . ?
C63 C67 1.510(4) . ?
C64 C71 1.512(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.487(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.516(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.531(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.523(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 C74 1.507(6) . ?
C74 H74 0.9800 . ?
C74 C75 1.534(6) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C77 1.535(7) . ?
C77 H77 0.9800 . ?
C77 C78 1.518(6) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.414(6) . ?
C79 C84 1.411(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.367(8) . ?
C81 H81 0.9300 . ?
C81 C82 1.366(8) . ?
C82 H82 0.9300 . ?
C82 C83 1.395(6) . ?
C83 H83 0.9300 . ?
C83 C84 1.402(5) . ?
C84 C85 1.522(4) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.517(4) . ?
C86 C87 1.407(4) . ?
C86 C90 1.418(4) . ?
C87 C88 1.422(4) . ?
C87 C93 1.497(4) . ?
C88 C89 1.414(4) . ?
C88 C91 1.509(4) . ?
C89 C90 1.416(4) . ?
C89 C95 1.506(4) . ?
C90 C97 1.501(4) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.520(5) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.499(5) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.509(5) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.521(5) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C99 C100 1.513(6) . ?
C100 H100 0.9800 . ?
C100 C101 1.527(6) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 C103 1.528(8) . ?
C103 H103 0.9800 . ?
C103 C104 1.521(12) . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 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
C8 K1 C9 27.97(8) . . ?
C8 K1 C10 45.18(8) . . ?
C8 K1 C11 45.38(8) . . ?
C8 K1 C12 28.19(9) . . ?
C8 K1 C34 155.25(10) . . ?
C8 K1 C35 138.63(9) . . ?
C8 K1 C36 137.58(9) . . ?
C8 K1 C37 152.66(10) . . ?
C8 K1 C38 175.77(9) . . ?
C9 K1 C10 27.26(8) . . ?
C9 K1 C11 44.74(9) . . ?
C9 K1 C35 136.99(10) . . ?
C9 K1 C36 155.08(9) . . ?
C9 K1 C37 177.60(9) . . ?
C11 K1 C10 26.45(10) . . ?
C11 K1 C36 153.73(11) . . ?
C12 K1 C9 45.84(9) . . ?
C12 K1 C10 44.87(9) . . ?
C12 K1 C11 27.55(10) . . ?
C12 K1 C34 175.05(9) . . ?
C12 K1 C35 156.77(10) . . ?
C12 K1 C36 136.99(10) . . ?
C12 K1 C37 133.28(10) . . ?
C34 K1 C9 134.82(10) . . ?
C34 K1 C10 132.60(10) . . ?
C34 K1 C11 147.94(10) . . ?
C34 K1 C35 27.66(9) . . ?
C34 K1 C36 45.32(9) . . ?
C34 K1 C37 45.79(9) . . ?
C35 K1 C10 152.35(11) . . ?
C35 K1 C11 175.54(10) . . ?
C35 K1 C36 27.01(10) . . ?
C36 K1 C10 177.22(9) . . ?
C37 K1 C10 150.35(9) . . ?
C37 K1 C11 133.19(10) . . ?
C37 K1 C35 44.95(9) . . ?
C37 K1 C36 27.32(9) . . ?
C38 K1 C9 151.27(9) . . ?
C38 K1 C10 131.84(9) . . ?
C38 K1 C11 130.44(9) . . ?
C38 K1 C12 148.02(10) . . ?
C38 K1 C34 28.27(9) . . ?
C38 K1 C35 45.58(9) . . ?
C38 K1 C36 45.38(8) . . ?
C38 K1 C37 27.75(9) . . ?
C34 K2 C35 26.77(8) . . ?
C34 K2 C60 164.09(9) . . ?
C34 K2 C61 139.82(9) . . ?
C35 K2 C60 149.25(8) . . ?
C35 K2 C61 125.33(8) . . ?
C36 K2 C34 44.02(9) . . ?
C36 K2 C35 26.56(10) . . ?
C36 K2 C60 143.63(8) . . ?
C36 K2 C61 131.89(8) . . ?
C37 K2 C34 44.38(9) . . ?
C37 K2 C35 44.12(10) . . ?
C37 K2 C36 26.99(9) . . ?
C37 K2 C38 27.03(9) . . ?
C37 K2 C60 150.83(9) . . ?
C37 K2 C61 155.93(9) . . ?
C38 K2 C34 27.04(9) . . ?
C38 K2 C35 44.14(8) . . ?
C38 K2 C36 44.21(8) . . ?
C38 K2 C60 166.31(8) . . ?
C38 K2 C61 166.84(8) . . ?
C61 K2 C60 25.90(7) . . ?
C62 K2 C34 128.84(8) . . ?
C62 K2 C35 105.80(8) . . ?
C62 K2 C36 106.03(8) . . ?
C62 K2 C37 129.56(9) . . ?
C62 K2 C38 148.89(8) . . ?
C62 K2 C60 43.60(8) . . ?
C62 K2 C61 26.49(8) . . ?
C62 K2 C64 44.80(8) . . ?
C63 K2 C34 138.85(9) . . ?
C63 K2 C35 112.09(9) . . ?
C63 K2 C36 99.59(8) . . ?
C63 K2 C37 114.31(9) . . ?
C63 K2 C38 141.05(9) . . ?
C63 K2 C60 44.04(8) . . ?
C63 K2 C61 44.12(8) . . ?
C63 K2 C62 27.66(8) . . ?
C63 K2 C64 27.39(8) . . ?
C64 K2 C34 164.32(9) . . ?
C64 K2 C35 138.52(9) . . ?
C64 K2 C36 120.54(9) . . ?
C64 K2 C37 124.59(9) . . ?
C64 K2 C38 148.41(9) . . ?
C64 K2 C60 26.60(8) . . ?
C64 K2 C61 43.67(7) . . ?
C60 K3 C61 26.51(8) . . ?
C60 K3 C62 43.74(8) . . ?
C60 K3 C86 148.71(8) . . ?
C60 K3 C89 151.85(8) . . ?
C60 K3 C90 174.30(8) . . ?
C61 K3 C89 147.14(8) . . ?
C61 K3 C90 159.08(8) . . ?
C62 K3 C61 26.43(8) . . ?
C62 K3 C89 152.59(8) . . ?
C62 K3 C90 141.33(8) . . ?
C63 K3 C60 44.19(8) . . ?
C63 K3 C61 43.87(8) . . ?
C63 K3 C62 26.81(8) . . ?
C63 K3 C86 125.11(8) . . ?
C63 K3 C88 159.22(8) . . ?
C63 K3 C89 163.96(8) . . ?
C63 K3 C90 137.99(8) . . ?
C64 K3 C60 27.11(8) . . ?
C64 K3 C61 44.00(7) . . ?
C64 K3 C62 44.05(8) . . ?
C64 K3 C63 26.93(8) . . ?
C64 K3 C86 126.80(8) . . ?
C64 K3 C88 137.23(8) . . ?
C64 K3 C89 163.34(8) . . ?
C64 K3 C90 151.21(8) . . ?
C86 K3 C61 168.97(8) . . ?
C86 K3 C62 144.42(8) . . ?
C86 K3 C89 43.55(7) . . ?
C86 K3 C90 26.56(7) . . ?
C87 K3 C60 130.46(8) . . ?
C87 K3 C61 156.14(8) . . ?
C87 K3 C62 160.54(8) . . ?
C87 K3 C63 133.78(8) . . ?
C87 K3 C64 120.44(8) . . ?
C87 K3 C86 26.82(8) . . ?
C87 K3 C88 27.18(8) . . ?
C87 K3 C89 43.84(8) . . ?
C87 K3 C90 43.84(8) . . ?
C88 K3 C60 131.79(8) . . ?
C88 K3 C61 145.48(8) . . ?
C88 K3 C62 171.16(8) . . ?
C88 K3 C86 44.17(8) . . ?
C88 K3 C89 26.52(8) . . ?
C88 K3 C90 43.72(8) . . ?
C90 K3 C89 26.27(8) . . ?
C5 K4 C16 139.96(10) 1_655 1_655 ?
C8 K4 C5 57.19(8) 1_655 1_655 ?
C8 K4 C12 26.62(8) 1_655 1_655 ?
C8 K4 C16 87.53(11) 1_655 1_655 ?
C8 K4 C86 163.94(8) 1_655 . ?
C8 K4 C90 138.47(8) 1_655 . ?
C9 K4 C5 70.52(8) 1_655 1_655 ?
C9 K4 C8 26.79(8) 1_655 1_655 ?
C9 K4 C11 43.71(9) 1_655 1_655 ?
C9 K4 C12 43.82(9) 1_655 1_655 ?
C9 K4 C16 86.29(13) 1_655 1_655 ?
C9 K4 C86 146.94(8) 1_655 . ?
C9 K4 C89 103.58(8) 1_655 . ?
C9 K4 C90 123.98(8) 1_655 . ?
C10 K4 C5 96.58(8) 1_655 1_655 ?
C10 K4 C8 43.71(8) 1_655 1_655 ?
C10 K4 C9 26.75(8) 1_655 1_655 ?
C10 K4 C11 26.13(10) 1_655 1_655 ?
C10 K4 C12 43.39(9) 1_655 1_655 ?
C10 K4 C16 61.25(14) 1_655 1_655 ?
C10 K4 C86 141.72(8) 1_655 . ?
C10 K4 C89 105.91(9) 1_655 . ?
C10 K4 C90 131.79(9) 1_655 . ?
C11 K4 C5 100.54(8) 1_655 1_655 ?
C11 K4 C8 43.76(8) 1_655 1_655 ?
C11 K4 C12 26.63(9) 1_655 1_655 ?
C11 K4 C16 44.85(12) 1_655 1_655 ?
C11 K4 C86 150.39(8) 1_655 . ?
C11 K4 C90 155.77(10) 1_655 . ?
C12 K4 C5 77.22(8) 1_655 1_655 ?
C12 K4 C16 63.76(11) 1_655 1_655 ?
C12 K4 C86 168.47(8) 1_655 . ?
C12 K4 C90 165.08(8) 1_655 . ?
C86 K4 C5 108.94(8) . 1_655 ?
C86 K4 C16 108.14(11) . 1_655 ?
C86 K4 C90 26.03(7) . . ?
C87 K4 C5 133.51(8) . 1_655 ?
C87 K4 C8 160.73(8) . 1_655 ?
C87 K4 C9 134.41(8) . 1_655 ?
C87 K4 C10 118.00(8) . 1_655 ?
C87 K4 C11 124.41(9) . 1_655 ?
C87 K4 C12 149.25(9) . 1_655 ?
C87 K4 C16 85.99(11) . 1_655 ?
C87 K4 C86 26.40(8) . . ?
C87 K4 C89 44.27(8) . . ?
C87 K4 C90 43.41(7) . . ?
C88 K4 C5 126.13(8) . 1_655 ?
C88 K4 C8 134.99(8) . 1_655 ?
C88 K4 C9 108.23(8) . 1_655 ?
C88 K4 C10 97.97(8) . 1_655 ?
C88 K4 C11 114.42(9) . 1_655 ?
C88 K4 C12 140.13(9) . 1_655 ?
C88 K4 C16 91.53(11) . 1_655 ?
C88 K4 C86 43.90(8) . . ?
C88 K4 C87 27.42(8) . . ?
C88 K4 C89 26.99(8) . . ?
C88 K4 C90 43.64(8) . . ?
C89 K4 C5 99.23(8) . 1_655 ?
C89 K4 C8 126.10(8) . 1_655 ?
C89 K4 C11 129.68(10) . 1_655 ?
C89 K4 C12 146.89(9) . 1_655 ?
C89 K4 C16 118.14(11) . 1_655 ?
C89 K4 C86 43.36(7) . . ?
C89 K4 C90 26.21(8) . . ?
C90 K4 C5 90.60(8) . 1_655 ?
C90 K4 C16 129.31(10) . 1_655 ?
C1 P1 C22 103.25(15) . . ?
C1 P1 C25 101.24(15) . . ?
C22 P1 C25 101.92(16) . . ?
C27 P2 C48 101.43(18) . . ?
C51 P2 C27 103.3(2) . . ?
C51 P2 C48 102.5(2) . . ?
C53 P3 C74 100.73(17) . . ?
C53 P3 C77 103.91(18) . . ?
C77 P3 C74 103.93(19) . . ?
C79 P4 C100 101.08(19) . . ?
C79 P4 C103 103.0(3) . . ?
C100 P4 C103 102.2(2) . . ?
C2 C1 P1 121.4(2) . . ?
C2 C1 C6 118.1(3) . . ?
C6 C1 P1 120.4(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
K4 C5 H5 56.1 1_455 . ?
C4 C5 K4 108.1(2) . 1_455 ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(3) . . ?
C6 C5 K4 103.25(19) . 1_455 ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 123.1(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 118.2(3) . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C6 116.3(2) . . ?
C8 C7 H7A 108.2 . . ?
C8 C7 H7B 108.2 . . ?
K1 C8 K4 135.79(10) . 1_455 ?
C7 C8 K1 105.74(17) . . ?
C7 C8 K4 118.47(17) . 1_455 ?
C9 C8 K1 78.55(16) . . ?
C9 C8 K4 76.01(16) . 1_455 ?
C9 C8 C7 126.4(3) . . ?
C12 C8 K1 76.72(18) . . ?
C12 C8 K4 77.51(17) . 1_455 ?
C12 C8 C7 125.4(3) . . ?
C12 C8 C9 107.9(3) . . ?
K1 C9 K4 133.53(11) . 1_455 ?
C8 C9 K1 73.48(16) . . ?
C8 C9 K4 77.19(16) . 1_455 ?
C8 C9 C19 126.3(3) . . ?
C10 C9 K1 78.71(16) . . ?
C10 C9 K4 76.53(17) . 1_455 ?
C10 C9 C8 107.2(3) . . ?
C10 C9 C19 126.5(3) . . ?
C19 C9 K1 115.1(2) . . ?
C19 C9 K4 111.3(2) . 1_455 ?
K1 C10 K4 131.09(11) . 1_455 ?
C9 C10 K1 74.03(16) . . ?
C9 C10 K4 76.72(16) . 1_455 ?
C9 C10 C13 125.6(3) . . ?
C11 C10 K1 76.43(19) . . ?
C11 C10 K4 77.3(2) . 1_455 ?
C11 C10 C9 109.1(3) . . ?
C11 C10 C13 125.1(3) . . ?
C13 C10 K1 111.8(2) . . ?
C13 C10 K4 117.11(19) . 1_455 ?
K1 C11 K4 131.07(11) . 1_455 ?
C10 C11 K1 77.1(2) . . ?
C10 C11 K4 76.57(18) . 1_455 ?
C10 C11 C12 108.5(3) . . ?
C10 C11 C15 126.0(4) . . ?
C12 C11 K1 72.5(2) . . ?
C12 C11 K4 77.83(19) . 1_455 ?
C12 C11 C15 125.5(4) . . ?
C15 C11 K1 118.5(3) . . ?
C15 C11 K4 110.4(3) . 1_455 ?
K1 C12 K4 133.88(12) . 1_455 ?
C8 C12 K1 75.09(18) . . ?
C8 C12 K4 75.87(16) . 1_455 ?
C8 C12 C17 126.2(3) . . ?
C11 C12 K1 79.9(2) . . ?
C11 C12 K4 75.54(18) . 1_455 ?
C11 C12 C8 107.4(3) . . ?
C11 C12 C17 126.2(3) . . ?
C17 C12 K1 107.2(2) . . ?
C17 C12 K4 118.8(2) . 1_455 ?
C10 C13 H13A 109.1 . . ?
C10 C13 H13B 109.1 . . ?
C10 C13 C14 112.5(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.0 . . ?
C11 C15 H15B 109.0 . . ?
C11 C15 C16 112.9(4) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
K4 C16 H16A 54.1 1_455 . ?
K4 C16 H16B 68.7 1_455 . ?
K4 C16 H16C 157.7 1_455 . ?
C15 C16 K4 91.5(3) . 1_455 ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 108.8 . . ?
C12 C17 H17B 108.8 . . ?
C12 C17 C18 113.8(4) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 108.3 . . ?
C9 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C9 115.9(4) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
P1 C22 H22 109.4 . . ?
C21 C22 P1 109.9(3) . . ?
C21 C22 H22 109.4 . . ?
C21 C22 C23 110.2(3) . . ?
C23 C22 P1 108.5(3) . . ?
C23 C22 H22 109.4 . . ?
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 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
P1 C25 H25 106.4 . . ?
C24 C25 P1 116.6(3) . . ?
C24 C25 H25 106.4 . . ?
C24 C25 C26 110.4(3) . . ?
C26 C25 P1 110.0(2) . . ?
C26 C25 H25 106.4 . . ?
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 . . ?
C28 C27 P2 121.7(3) . . ?
C28 C27 C32 119.0(3) . . ?
C32 C27 P2 119.3(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.5(4) . . ?
C32 C31 H31 118.8 . . ?
C27 C32 C31 117.1(4) . . ?
C27 C32 C33 124.3(3) . . ?
C31 C32 C33 118.6(3) . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C32 116.1(3) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
K1 C34 K2 133.30(13) . . ?
C33 C34 K1 110.9(2) . . ?
C33 C34 K2 115.5(2) . . ?
C35 C34 K1 79.3(2) . . ?
C35 C34 K2 76.92(18) . . ?
C35 C34 C33 127.3(3) . . ?
C35 C34 C38 107.3(3) . . ?
C38 C34 K1 74.83(19) . . ?
C38 C34 K2 74.81(16) . . ?
C38 C34 C33 125.4(3) . . ?
K1 C35 K2 129.65(12) . . ?
C34 C35 K1 73.1(2) . . ?
C34 C35 K2 76.31(18) . . ?
C34 C35 C43 126.0(4) . . ?
C36 C35 K1 77.0(2) . . ?
C36 C35 K2 75.98(18) . . ?
C36 C35 C34 108.4(3) . . ?
C36 C35 C43 125.6(3) . . ?
C43 C35 K1 115.0(3) . . ?
C43 C35 K2 115.3(3) . . ?
K1 C36 K2 129.87(11) . . ?
C35 C36 K1 75.97(19) . . ?
C35 C36 K2 77.5(2) . . ?
C35 C36 C37 108.1(3) . . ?
C35 C36 C39 126.1(3) . . ?
C37 C36 K1 74.32(16) . . ?
C37 C36 K2 74.70(17) . . ?
C37 C36 C39 125.8(4) . . ?
C39 C36 K1 114.4(2) . . ?
C39 C36 K2 115.6(2) . . ?
K1 C37 K2 134.01(12) . . ?
C36 C37 K1 78.36(17) . . ?
C36 C37 K2 78.31(18) . . ?
C36 C37 C41 126.4(3) . . ?
C38 C37 K1 73.45(16) . . ?
C38 C37 K2 77.04(17) . . ?
C38 C37 C36 108.1(3) . . ?
C38 C37 C41 125.5(3) . . ?
C41 C37 K1 112.6(2) . . ?
C41 C37 K2 113.2(2) . . ?
K1 C38 K2 136.51(11) . . ?
C34 C38 K1 76.90(18) . . ?
C34 C38 K2 78.15(17) . . ?
C34 C38 C45 125.7(3) . . ?
C37 C38 K1 78.80(17) . . ?
C37 C38 K2 75.94(17) . . ?
C37 C38 C34 108.1(3) . . ?
C37 C38 C45 126.2(3) . . ?
C45 C38 K1 110.77(19) . . ?
C45 C38 K2 112.71(19) . . ?
C36 C39 H39A 108.5 . . ?
C36 C39 H39B 108.5 . . ?
C36 C39 C40 114.9(3) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 108.5 . . ?
C37 C41 H41B 108.5 . . ?
C37 C41 C42 115.0(3) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 108.5 . . ?
C35 C43 H43B 108.5 . . ?
C35 C43 C44 115.2(5) . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 108.9 . . ?
C38 C45 H45B 108.9 . . ?
C38 C45 C46 113.4(3) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
P2 C48 H48 106.1 . . ?
C47 C48 P2 111.2(3) . . ?
C47 C48 H48 106.1 . . ?
C47 C48 C49 111.4(5) . . ?
C49 C48 P2 115.1(4) . . ?
C49 C48 H48 106.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
P2 C51 H51 109.6 . . ?
C50 C51 P2 107.9(4) . . ?
C50 C51 H51 109.6 . . ?
C52 C51 P2 110.0(3) . . ?
C52 C51 C50 110.2(5) . . ?
C52 C51 H51 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 P3 122.4(3) . . ?
C54 C53 C58 118.7(3) . . ?
C58 C53 P3 118.9(2) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 C53 121.9(4) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.7(4) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C59 122.9(3) . . ?
C57 C58 C53 118.7(3) . . ?
C57 C58 C59 118.4(3) . . ?
C58 C59 H59A 108.3 . . ?
C58 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C60 C59 C58 115.9(3) . . ?
C60 C59 H59A 108.3 . . ?
C60 C59 H59B 108.3 . . ?
K3 C60 K2 129.42(10) . . ?
C59 C60 K2 120.96(19) . . ?
C59 C60 K3 109.32(18) . . ?
C61 C60 K2 76.94(16) . . ?
C61 C60 K3 78.60(16) . . ?
C61 C60 C59 125.6(3) . . ?
C61 C60 C64 108.1(2) . . ?
C64 C60 K2 71.41(15) . . ?
C64 C60 K3 75.27(16) . . ?
C64 C60 C59 126.1(3) . . ?
K3 C61 K2 127.74(10) . . ?
C60 C61 K2 77.16(15) . . ?
C60 C61 K3 74.89(16) . . ?
C60 C61 C62 108.2(3) . . ?
C60 C61 C69 125.8(3) . . ?
C62 C61 K2 71.42(15) . . ?
C62 C61 K3 76.73(16) . . ?
C62 C61 C69 125.9(3) . . ?
C69 C61 K2 119.70(18) . . ?
C69 C61 K3 112.50(18) . . ?
K2 C62 K3 133.24(10) . . ?
C61 C62 K2 82.09(16) . . ?
C61 C62 K3 76.84(16) . . ?
C61 C62 C63 107.7(2) . . ?
C61 C62 C65 126.4(3) . . ?
C63 C62 K2 73.26(15) . . ?
C63 C62 K3 74.19(16) . . ?
C63 C62 C65 125.7(3) . . ?
C65 C62 K2 106.8(2) . . ?
C65 C62 K3 119.4(2) . . ?
K2 C63 K3 139.67(11) . . ?
C62 C63 K2 79.08(16) . . ?
C62 C63 K3 78.99(16) . . ?
C62 C63 C67 126.2(3) . . ?
C64 C63 K2 79.37(16) . . ?
C64 C63 K3 75.97(16) . . ?
C64 C63 C62 108.2(3) . . ?
C64 C63 C67 125.6(3) . . ?
C67 C63 K2 108.18(18) . . ?
C67 C63 K3 112.10(18) . . ?
K2 C64 K3 136.53(10) . . ?
C60 C64 K2 81.99(16) . . ?
C60 C64 K3 77.62(16) . . ?
C60 C64 C71 127.0(3) . . ?
C63 C64 K2 73.25(15) . . ?
C63 C64 K3 77.10(15) . . ?
C63 C64 C60 107.8(2) . . ?
C63 C64 C71 125.1(3) . . ?
C71 C64 K2 108.32(18) . . ?
C71 C64 K3 114.66(19) . . ?
C62 C65 H65A 108.3 . . ?
C62 C65 H65B 108.3 . . ?
H65A C65 H65B 107.4 . . ?
C66 C65 C62 115.7(3) . . ?
C66 C65 H65A 108.3 . . ?
C66 C65 H65B 108.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 108.8 . . ?
C63 C67 H67B 108.8 . . ?
C63 C67 C68 114.0(3) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C69 H69A 108.7 . . ?
C61 C69 H69B 108.7 . . ?
C61 C69 C70 114.3(3) . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C64 C71 H71A 108.7 . . ?
C64 C71 H71B 108.7 . . ?
C64 C71 C72 114.1(3) . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
P3 C74 H74 106.4 . . ?
C73 C74 P3 109.4(3) . . ?
C73 C74 H74 106.4 . . ?
C73 C74 C75 111.4(4) . . ?
C75 C74 P3 116.1(3) . . ?
C75 C74 H74 106.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
P3 C77 H77 109.1 . . ?
C76 C77 P3 109.2(3) . . ?
C76 C77 H77 109.1 . . ?
C78 C77 P3 108.3(3) . . ?
C78 C77 C76 111.9(4) . . ?
C78 C77 H77 109.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 P4 123.8(4) . . ?
C84 C79 P4 119.1(3) . . ?
C84 C79 C80 117.1(4) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 C79 122.4(5) . . ?
C81 C80 H80 118.8 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(4) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 120.5 . . ?
C81 C82 C83 119.0(5) . . ?
C83 C82 H82 120.5 . . ?
C82 C83 H83 119.2 . . ?
C82 C83 C84 121.7(4) . . ?
C84 C83 H83 119.2 . . ?
C79 C84 C85 123.3(3) . . ?
C83 C84 C79 119.1(3) . . ?
C83 C84 C85 117.6(3) . . ?
C84 C85 H85A 108.8 . . ?
C84 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C86 C85 C84 113.7(2) . . ?
C86 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
K3 C86 K4 131.58(9) . . ?
C85 C86 K3 112.89(17) . . ?
C85 C86 K4 115.07(17) . . ?
C87 C86 K3 75.03(16) . . ?
C87 C86 K4 72.18(15) . . ?
C87 C86 C85 125.9(3) . . ?
C87 C86 C90 108.3(3) . . ?
C90 C86 K3 79.22(16) . . ?
C90 C86 K4 78.41(16) . . ?
C90 C86 C85 125.8(3) . . ?
K3 C87 K4 138.66(10) . . ?
C86 C87 K3 78.14(16) . . ?
C86 C87 K4 81.42(16) . . ?
C86 C87 C88 108.1(2) . . ?
C86 C87 C93 125.4(3) . . ?
C88 C87 K3 77.50(16) . . ?
C88 C87 K4 75.31(16) . . ?
C88 C87 C93 126.5(3) . . ?
C93 C87 K3 111.61(19) . . ?
C93 C87 K4 109.54(19) . . ?
K4 C88 K3 138.52(11) . . ?
C87 C88 K3 75.32(16) . . ?
C87 C88 K4 77.27(16) . . ?
C87 C88 C91 126.1(3) . . ?
C89 C88 K3 79.82(16) . . ?
C89 C88 K4 79.59(16) . . ?
C89 C88 C87 107.7(3) . . ?
C89 C88 C91 126.2(3) . . ?
C91 C88 K3 112.19(19) . . ?
C91 C88 K4 109.06(19) . . ?
K4 C89 K3 131.44(10) . . ?
C88 C89 K3 73.66(15) . . ?
C88 C89 K4 73.42(16) . . ?
C88 C89 C90 108.2(2) . . ?
C88 C89 C95 125.2(3) . . ?
C90 C89 K3 76.75(16) . . ?
C90 C89 K4 80.82(17) . . ?
C90 C89 C95 126.6(3) . . ?
C95 C89 K3 115.67(19) . . ?
C95 C89 K4 112.34(19) . . ?
K3 C90 K4 127.68(10) . . ?
C86 C90 K3 74.21(15) . . ?
C86 C90 K4 75.56(16) . . ?
C86 C90 C97 126.9(3) . . ?
C89 C90 K3 76.99(16) . . ?
C89 C90 K4 72.97(16) . . ?
C89 C90 C86 107.7(3) . . ?
C89 C90 C97 125.3(3) . . ?
C97 C90 K3 113.18(18) . . ?
C97 C90 K4 119.13(18) . . ?
C88 C91 H91A 108.6 . . ?
C88 C91 H91B 108.6 . . ?
C88 C91 C92 114.8(3) . . ?
H91A C91 H91B 107.5 . . ?
C92 C91 H91A 108.6 . . ?
C92 C91 H91B 108.6 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C87 C93 H93A 108.9 . . ?
C87 C93 H93B 108.9 . . ?
C87 C93 C94 113.5(3) . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 H93A 108.9 . . ?
C94 C93 H93B 108.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C89 C95 H95A 108.4 . . ?
C89 C95 H95B 108.4 . . ?
C89 C95 C96 115.4(3) . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 H95A 108.4 . . ?
C96 C95 H95B 108.4 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C90 C97 H97A 108.5 . . ?
C90 C97 H97B 108.5 . . ?
C90 C97 C98 114.9(3) . . ?
H97A C97 H97B 107.5 . . ?
C98 C97 H97A 108.5 . . ?
C98 C97 H97B 108.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
P4 C100 H100 106.9 . . ?
C99 C100 P4 109.2(3) . . ?
C99 C100 H100 106.9 . . ?
C99 C100 C101 110.6(4) . . ?
C101 C100 P4 115.7(3) . . ?
C101 C100 H100 106.9 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C103 C102 H10D 109.5 . . ?
C103 C102 H10E 109.5 . . ?
C103 C102 H10F 109.5 . . ?
P4 C103 H103 110.4 . . ?
C102 C103 P4 108.6(4) . . ?
C102 C103 H103 110.4 . . ?
C104 C103 P4 107.1(5) . . ?
C104 C103 C102 109.8(7) . . ?
C104 C103 H103 110.4 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 C8 C9 K4 143.53(8) . . . 1_455 ?
K1 C8 C9 C10 72.2(2) . . . . ?
K1 C8 C9 C19 -109.3(3) . . . . ?
K1 C8 C12 K4 -143.77(9) . . . 1_455 ?
K1 C8 C12 C11 -74.2(2) . . . . ?
K1 C8 C12 C17 100.7(3) . . . . ?
K1 C9 C10 K4 140.36(9) . . . 1_455 ?
K1 C9 C10 C11 69.1(2) . . . . ?
K1 C9 C10 C13 -105.6(3) . . . . ?
K1 C9 C19 C20 17.9(4) . . . . ?
K1 C10 C11 K4 138.37(8) . . . 1_455 ?
K1 C10 C11 C12 66.3(2) . . . . ?
K1 C10 C11 C15 -116.0(4) . . . . ?
K1 C10 C13 C14 11.7(5) . . . . ?
K1 C11 C12 K4 140.59(9) . . . 1_455 ?
K1 C11 C12 C8 70.8(2) . . . . ?
K1 C11 C12 C17 -104.1(3) . . . . ?
K1 C11 C15 C16 -176.0(4) . . . . ?
K1 C12 C17 C18 -177.9(3) . . . . ?
K1 C34 C35 K2 139.52(10) . . . . ?
K1 C34 C35 C36 69.6(2) . . . . ?
K1 C34 C35 C43 -109.0(4) . . . . ?
K1 C34 C38 K2 -144.09(9) . . . . ?
K1 C34 C38 C37 -73.4(2) . . . . ?
K1 C34 C38 C45 106.3(3) . . . . ?
K1 C35 C36 K2 137.09(8) . . . . ?
K1 C35 C36 C37 68.0(2) . . . . ?
K1 C35 C36 C39 -110.2(3) . . . . ?
K1 C35 C43 C44 10.9(6) . . . . ?
K1 C36 C37 K2 140.09(10) . . . . ?
K1 C36 C37 C38 68.1(2) . . . . ?
K1 C36 C37 C41 -109.6(3) . . . . ?
K1 C36 C39 C40 6.0(5) . . . . ?
K1 C37 C38 K2 144.30(9) . . . . ?
K1 C37 C38 C34 72.1(2) . . . . ?
K1 C37 C38 C45 -107.6(3) . . . . ?
K1 C37 C41 C42 1.6(5) . . . . ?
K1 C38 C45 C46 -179.8(3) . . . . ?
K2 C34 C35 K1 -139.52(10) . . . . ?
K2 C34 C35 C36 -69.9(2) . . . . ?
K2 C34 C35 C43 111.5(4) . . . . ?
K2 C34 C38 K1 144.09(9) . . . . ?
K2 C34 C38 C37 70.7(2) . . . . ?
K2 C34 C38 C45 -109.6(3) . . . . ?
K2 C35 C36 K1 -137.09(8) . . . . ?
K2 C35 C36 C37 -69.1(2) . . . . ?
K2 C35 C36 C39 112.7(3) . . . . ?
K2 C35 C43 C44 -171.3(4) . . . . ?
K2 C36 C37 K1 -140.09(10) . . . . ?
K2 C36 C37 C38 -72.0(2) . . . . ?
K2 C36 C37 C41 110.4(3) . . . . ?
K2 C36 C39 C40 -170.9(4) . . . . ?
K2 C37 C38 K1 -144.30(9) . . . . ?
K2 C37 C38 C34 -72.2(2) . . . . ?
K2 C37 C38 C45 108.1(3) . . . . ?
K2 C37 C41 C42 -174.0(3) . . . . ?
K2 C38 C45 C46 0.2(4) . . . . ?
K2 C60 C61 K3 135.38(7) . . . . ?
K2 C60 C61 C62 65.21(19) . . . . ?
K2 C60 C61 C69 -117.5(3) . . . . ?
K2 C60 C64 K3 -141.37(8) . . . . ?
K2 C60 C64 C63 -69.46(19) . . . . ?
K2 C60 C64 C71 106.9(3) . . . . ?
K2 C61 C62 K3 137.96(8) . . . . ?
K2 C61 C62 C63 69.56(19) . . . . ?
K2 C61 C62 C65 -105.1(3) . . . . ?
K2 C61 C69 C70 -178.5(3) . . . . ?
K2 C62 C63 K3 145.95(8) . . . . ?
K2 C62 C63 C64 74.85(19) . . . . ?
K2 C62 C63 C67 -104.6(3) . . . . ?
K2 C62 C65 C66 176.8(3) . . . . ?
K2 C63 C64 K3 147.82(8) . . . . ?
K2 C63 C64 C60 75.56(19) . . . . ?
K2 C63 C64 C71 -100.9(3) . . . . ?
K2 C63 C67 C68 171.9(3) . . . . ?
K2 C64 C71 C72 0.7(3) . . . . ?
K3 C60 C61 K2 -135.38(7) . . . . ?
K3 C60 C61 C62 -70.17(19) . . . . ?
K3 C60 C61 C69 107.1(3) . . . . ?
K3 C60 C64 K2 141.37(8) . . . . ?
K3 C60 C64 C63 71.91(19) . . . . ?
K3 C60 C64 C71 -111.7(3) . . . . ?
K3 C61 C62 K2 -137.96(8) . . . . ?
K3 C61 C62 C63 -68.41(19) . . . . ?
K3 C61 C62 C65 117.0(3) . . . . ?
K3 C61 C69 C70 4.2(4) . . . . ?
K3 C62 C63 K2 -145.95(8) . . . . ?
K3 C62 C63 C64 -71.10(19) . . . . ?
K3 C62 C63 C67 109.4(3) . . . . ?
K3 C62 C65 C66 4.5(5) . . . . ?
K3 C63 C64 K2 -147.82(8) . . . . ?
K3 C63 C64 C60 -72.27(19) . . . . ?
K3 C63 C64 C71 111.2(3) . . . . ?
K3 C63 C67 C68 -6.1(4) . . . . ?
K3 C64 C71 C72 174.0(2) . . . . ?
K3 C86 C87 K4 143.86(8) . . . . ?
K3 C86 C87 C88 72.5(2) . . . . ?
K3 C86 C87 C93 -108.2(3) . . . . ?
K3 C86 C90 K4 -136.78(8) . . . . ?
K3 C86 C90 C89 -70.35(19) . . . . ?
K3 C86 C90 C97 107.4(3) . . . . ?
K3 C87 C88 K4 148.56(8) . . . . ?
K3 C87 C88 C89 74.0(2) . . . . ?
K3 C87 C88 C91 -107.0(3) . . . . ?
K3 C87 C93 C94 -10.5(4) . . . . ?
K3 C88 C89 K4 143.80(8) . . . . ?
K3 C88 C89 C90 69.6(2) . . . . ?
K3 C88 C89 C95 -110.2(3) . . . . ?
K3 C88 C91 C92 -4.9(4) . . . . ?
K3 C89 C90 K4 136.63(8) . . . . ?
K3 C89 C90 C86 68.46(19) . . . . ?
K3 C89 C90 C97 -109.4(3) . . . . ?
K3 C89 C95 C96 -1.6(4) . . . . ?
K3 C90 C97 C98 -0.9(4) . . . . ?
K4 C5 C6 C1 -122.9(2) 1_455 . . . ?
K4 C5 C6 C7 58.8(3) 1_455 . . . ?
K4 C8 C9 K1 -143.53(8) 1_455 . . . ?
K4 C8 C9 C10 -71.3(2) 1_455 . . . ?
K4 C8 C9 C19 107.2(3) 1_455 . . . ?
K4 C8 C12 K1 143.77(9) 1_455 . . . ?
K4 C8 C12 C11 69.6(2) 1_455 . . . ?
K4 C8 C12 C17 -115.6(3) 1_455 . . . ?
K4 C9 C10 K1 -140.36(9) 1_455 . . . ?
K4 C9 C10 C11 -71.3(2) 1_455 . . . ?
K4 C9 C10 C13 114.0(3) 1_455 . . . ?
K4 C9 C19 C20 -165.2(3) 1_455 . . . ?
K4 C10 C11 K1 -138.37(8) 1_455 . . . ?
K4 C10 C11 C12 -72.0(3) 1_455 . . . ?
K4 C10 C11 C15 105.7(4) 1_455 . . . ?
K4 C10 C13 C14 -170.0(3) 1_455 . . . ?
K4 C11 C12 K1 -140.59(9) 1_455 . . . ?
K4 C11 C12 C8 -69.8(2) 1_455 . . . ?
K4 C11 C12 C17 115.3(3) 1_455 . . . ?
K4 C11 C15 C16 6.6(6) 1_455 . . . ?
K4 C12 C17 C18 4.9(5) 1_455 . . . ?
K4 C86 C87 K3 -143.86(8) . . . . ?
K4 C86 C87 C88 -71.39(19) . . . . ?
K4 C86 C87 C93 107.9(3) . . . . ?
K4 C86 C90 K3 136.78(8) . . . . ?
K4 C86 C90 C89 66.4(2) . . . . ?
K4 C86 C90 C97 -115.8(3) . . . . ?
K4 C87 C88 K3 -148.56(8) . . . . ?
K4 C87 C88 C89 -74.54(19) . . . . ?
K4 C87 C88 C91 104.5(3) . . . . ?
K4 C87 C93 C94 173.5(3) . . . . ?
K4 C88 C89 K3 -143.80(8) . . . . ?
K4 C88 C89 C90 -74.2(2) . . . . ?
K4 C88 C89 C95 106.0(3) . . . . ?
K4 C88 C91 C92 170.7(3) . . . . ?
K4 C89 C90 K3 -136.63(8) . . . . ?
K4 C89 C90 C86 -68.17(19) . . . . ?
K4 C89 C90 C97 114.0(3) . . . . ?
K4 C89 C95 C96 170.9(3) . . . . ?
K4 C90 C97 C98 178.3(3) . . . . ?
P1 C1 C2 C3 -179.9(3) . . . . ?
P1 C1 C6 C5 -179.1(2) . . . . ?
P1 C1 C6 C7 -0.9(4) . . . . ?
P2 C27 C28 C29 179.5(3) . . . . ?
P2 C27 C32 C31 -178.7(3) . . . . ?
P2 C27 C32 C33 0.5(5) . . . . ?
P3 C53 C54 C55 -176.6(3) . . . . ?
P3 C53 C58 C57 176.3(2) . . . . ?
P3 C53 C58 C59 -3.0(4) . . . . ?
P4 C79 C80 C81 -176.4(4) . . . . ?
P4 C79 C84 C83 174.6(3) . . . . ?
P4 C79 C84 C85 -4.6(5) . . . . ?
C1 P1 C22 C21 67.7(3) . . . . ?
C1 P1 C22 C23 -171.8(3) . . . . ?
C1 P1 C25 C24 55.5(3) . . . . ?
C1 P1 C25 C26 -71.2(3) . . . . ?
C1 C2 C3 C4 -0.8(7) . . . . ?
C1 C6 C7 C8 128.0(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 K4 119.6(4) . . . 1_455 ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
C5 C6 C7 C8 -53.8(4) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C6 C7 C8 K1 -167.9(2) . . . . ?
C6 C7 C8 K4 11.5(3) . . . 1_455 ?
C6 C7 C8 C9 104.9(3) . . . . ?
C6 C7 C8 C12 -83.2(4) . . . . ?
C7 C8 C9 K1 101.2(3) . . . . ?
C7 C8 C9 K4 -115.3(3) . . . 1_455 ?
C7 C8 C9 C10 173.4(3) . . . . ?
C7 C8 C9 C19 -8.1(5) . . . . ?
C7 C8 C12 K1 -100.0(3) . . . . ?
C7 C8 C12 K4 116.2(3) . . . 1_455 ?
C7 C8 C12 C11 -174.2(3) . . . . ?
C7 C8 C12 C17 0.6(5) . . . . ?
C8 C9 C10 K1 -68.6(2) . . . . ?
C8 C9 C10 K4 71.8(2) . . . 1_455 ?
C8 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C13 -174.2(3) . . . . ?
C8 C9 C19 C20 105.3(4) . . . . ?
C8 C12 C17 C18 98.2(5) . . . . ?
C9 C8 C12 K1 73.1(2) . . . . ?
C9 C8 C12 K4 -70.6(2) . . . 1_455 ?
C9 C8 C12 C11 -1.0(4) . . . . ?
C9 C8 C12 C17 173.8(3) . . . . ?
C9 C10 C11 K1 -67.5(2) . . . . ?
C9 C10 C11 K4 70.9(2) . . . 1_455 ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C9 C10 C11 C15 176.6(4) . . . . ?
C9 C10 C13 C14 97.2(5) . . . . ?
C10 C9 C19 C20 -76.5(5) . . . . ?
C10 C11 C12 K1 -69.4(3) . . . . ?
C10 C11 C12 K4 71.2(2) . . . 1_455 ?
C10 C11 C12 C8 1.4(4) . . . . ?
C10 C11 C12 C17 -173.5(3) . . . . ?
C10 C11 C15 C16 -81.4(6) . . . . ?
C11 C10 C13 C14 -76.7(5) . . . . ?
C11 C12 C17 C18 -87.9(5) . . . . ?
C11 C15 C16 K4 -5.4(5) . . . 1_455 ?
C12 C8 C9 K1 -71.9(2) . . . . ?
C12 C8 C9 K4 71.7(2) . . . 1_455 ?
C12 C8 C9 C10 0.4(3) . . . . ?
C12 C8 C9 C19 178.8(3) . . . . ?
C12 C11 C15 C16 96.0(5) . . . . ?
C13 C10 C11 K1 107.3(3) . . . . ?
C13 C10 C11 K4 -114.4(3) . . . 1_455 ?
C13 C10 C11 C12 173.6(3) . . . . ?
C13 C10 C11 C15 -8.7(6) . . . . ?
C15 C11 C12 K1 112.9(4) . . . . ?
C15 C11 C12 K4 -106.5(4) . . . 1_455 ?
C15 C11 C12 C8 -176.4(4) . . . . ?
C15 C11 C12 C17 8.8(6) . . . . ?
C19 C9 C10 K1 112.9(3) . . . . ?
C19 C9 C10 K4 -106.7(3) . . . 1_455 ?
C19 C9 C10 C11 -178.0(3) . . . . ?
C19 C9 C10 C13 7.3(5) . . . . ?
C22 P1 C1 C2 21.5(3) . . . . ?
C22 P1 C1 C6 -158.2(3) . . . . ?
C22 P1 C25 C24 -50.8(3) . . . . ?
C22 P1 C25 C26 -177.5(3) . . . . ?
C25 P1 C1 C2 -83.8(3) . . . . ?
C25 P1 C1 C6 96.5(3) . . . . ?
C25 P1 C22 C21 172.4(3) . . . . ?
C25 P1 C22 C23 -67.0(3) . . . . ?
C27 P2 C48 C47 -79.8(4) . . . . ?
C27 P2 C48 C49 48.1(5) . . . . ?
C27 P2 C51 C50 -169.2(4) . . . . ?
C27 P2 C51 C52 70.6(3) . . . . ?
C27 C28 C29 C30 -0.4(7) . . . . ?
C27 C32 C33 C34 127.0(3) . . . . ?
C28 C27 C32 C31 1.5(5) . . . . ?
C28 C27 C32 C33 -179.4(3) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C27 -1.3(5) . . . . ?
C30 C31 C32 C33 179.5(3) . . . . ?
C31 C32 C33 C34 -53.9(4) . . . . ?
C32 C27 C28 C29 -0.7(6) . . . . ?
C32 C33 C34 K1 -166.8(2) . . . . ?
C32 C33 C34 K2 8.1(4) . . . . ?
C32 C33 C34 C35 100.8(4) . . . . ?
C32 C33 C34 C38 -80.9(4) . . . . ?
C33 C34 C35 K1 108.2(3) . . . . ?
C33 C34 C35 K2 -112.2(3) . . . . ?
C33 C34 C35 C36 177.8(3) . . . . ?
C33 C34 C35 C43 -0.8(6) . . . . ?
C33 C34 C38 K1 -105.2(3) . . . . ?
C33 C34 C38 K2 110.7(3) . . . . ?
C33 C34 C38 C37 -178.5(3) . . . . ?
C33 C34 C38 C45 1.2(5) . . . . ?
C34 C35 C36 K1 -67.0(2) . . . . ?
C34 C35 C36 K2 70.1(2) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C34 C35 C36 C39 -177.2(3) . . . . ?
C34 C35 C43 C44 97.6(6) . . . . ?
C34 C38 C45 C46 91.7(4) . . . . ?
C35 C34 C38 K1 73.4(2) . . . . ?
C35 C34 C38 K2 -70.7(2) . . . . ?
C35 C34 C38 C37 0.0(4) . . . . ?
C35 C34 C38 C45 179.7(3) . . . . ?
C35 C36 C37 K1 -69.1(2) . . . . ?
C35 C36 C37 K2 71.0(2) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C41 -178.7(3) . . . . ?
C35 C36 C39 C40 96.1(5) . . . . ?
C36 C35 C43 C44 -80.8(6) . . . . ?
C36 C37 C38 K1 -71.4(2) . . . . ?
C36 C37 C38 K2 72.9(2) . . . . ?
C36 C37 C38 C34 0.6(3) . . . . ?
C36 C37 C38 C45 -179.1(3) . . . . ?
C36 C37 C41 C42 93.6(5) . . . . ?
C37 C36 C39 C40 -81.8(5) . . . . ?
C37 C38 C45 C46 -88.6(4) . . . . ?
C38 C34 C35 K1 -70.2(2) . . . . ?
C38 C34 C35 K2 69.3(2) . . . . ?
C38 C34 C35 C36 -0.6(4) . . . . ?
C38 C34 C35 C43 -179.2(4) . . . . ?
C38 C37 C41 C42 -83.7(5) . . . . ?
C39 C36 C37 K1 109.1(3) . . . . ?
C39 C36 C37 K2 -110.8(3) . . . . ?
C39 C36 C37 C38 177.2(3) . . . . ?
C39 C36 C37 C41 -0.4(5) . . . . ?
C41 C37 C38 K1 106.2(3) . . . . ?
C41 C37 C38 K2 -109.5(3) . . . . ?
C41 C37 C38 C34 178.3(3) . . . . ?
C41 C37 C38 C45 -1.4(5) . . . . ?
C43 C35 C36 K1 111.7(4) . . . . ?
C43 C35 C36 K2 -111.3(4) . . . . ?
C43 C35 C36 C37 179.7(4) . . . . ?
C43 C35 C36 C39 1.4(6) . . . . ?
C48 P2 C27 C28 -88.7(4) . . . . ?
C48 P2 C27 C32 91.4(3) . . . . ?
C48 P2 C51 C50 -64.0(4) . . . . ?
C48 P2 C51 C52 175.7(3) . . . . ?
C51 P2 C27 C28 17.2(4) . . . . ?
C51 P2 C27 C32 -162.6(3) . . . . ?
C51 P2 C48 C47 173.6(4) . . . . ?
C51 P2 C48 C49 -58.5(5) . . . . ?
C53 P3 C74 C73 67.9(3) . . . . ?
C53 P3 C74 C75 -59.2(4) . . . . ?
C53 P3 C77 C76 -66.6(3) . . . . ?
C53 P3 C77 C78 171.2(3) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C53 C58 C59 C60 -121.5(3) . . . . ?
C54 C53 C58 C57 -2.3(5) . . . . ?
C54 C53 C58 C59 178.4(3) . . . . ?
C54 C55 C56 C57 -0.8(6) . . . . ?
C55 C56 C57 C58 0.4(5) . . . . ?
C56 C57 C58 C53 1.2(5) . . . . ?
C56 C57 C58 C59 -179.5(3) . . . . ?
C57 C58 C59 C60 59.2(4) . . . . ?
C58 C53 C54 C55 2.0(5) . . . . ?
C58 C59 C60 K2 -30.1(4) . . . . ?
C58 C59 C60 K3 144.2(2) . . . . ?
C58 C59 C60 C61 -126.1(3) . . . . ?
C58 C59 C60 C64 58.7(4) . . . . ?
C59 C60 C61 K2 118.9(3) . . . . ?
C59 C60 C61 K3 -105.7(3) . . . . ?
C59 C60 C61 C62 -175.9(3) . . . . ?
C59 C60 C61 C69 1.4(5) . . . . ?
C59 C60 C64 K2 -115.2(3) . . . . ?
C59 C60 C64 K3 103.4(3) . . . . ?
C59 C60 C64 C63 175.3(3) . . . . ?
C59 C60 C64 C71 -8.3(5) . . . . ?
C60 C61 C62 K2 -69.0(2) . . . . ?
C60 C61 C62 K3 68.92(19) . . . . ?
C60 C61 C62 C63 0.5(3) . . . . ?
C60 C61 C62 C65 -174.1(3) . . . . ?
C60 C61 C69 C70 -83.0(4) . . . . ?
C60 C64 C71 C72 -93.1(4) . . . . ?
C61 C60 C64 K2 68.9(2) . . . . ?
C61 C60 C64 K3 -72.50(19) . . . . ?
C61 C60 C64 C63 -0.6(3) . . . . ?
C61 C60 C64 C71 175.8(3) . . . . ?
C61 C62 C63 K2 -75.7(2) . . . . ?
C61 C62 C63 K3 70.21(19) . . . . ?
C61 C62 C63 C64 -0.9(3) . . . . ?
C61 C62 C63 C67 179.6(3) . . . . ?
C61 C62 C65 C66 -90.7(5) . . . . ?
C62 C61 C69 C70 93.8(4) . . . . ?
C62 C63 C64 K2 -74.65(19) . . . . ?
C62 C63 C64 K3 73.18(19) . . . . ?
C62 C63 C64 C60 0.9(3) . . . . ?
C62 C63 C64 C71 -175.6(3) . . . . ?
C62 C63 C67 C68 -98.5(4) . . . . ?
C63 C62 C65 C66 95.6(4) . . . . ?
C63 C64 C71 C72 82.7(4) . . . . ?
C64 C60 C61 K2 -65.17(19) . . . . ?
C64 C60 C61 K3 70.21(19) . . . . ?
C64 C60 C61 C62 0.0(3) . . . . ?
C64 C60 C61 C69 177.3(3) . . . . ?
C64 C63 C67 C68 82.1(4) . . . . ?
C65 C62 C63 K2 98.9(3) . . . . ?
C65 C62 C63 K3 -115.1(3) . . . . ?
C65 C62 C63 C64 173.8(3) . . . . ?
C65 C62 C63 C67 -5.7(5) . . . . ?
C67 C63 C64 K2 104.8(3) . . . . ?
C67 C63 C64 K3 -107.3(3) . . . . ?
C67 C63 C64 C60 -179.6(3) . . . . ?
C67 C63 C64 C71 3.9(4) . . . . ?
C69 C61 C62 K2 113.7(3) . . . . ?
C69 C61 C62 K3 -108.3(3) . . . . ?
C69 C61 C62 C63 -176.7(3) . . . . ?
C69 C61 C62 C65 8.6(5) . . . . ?
C74 P3 C53 C54 78.7(3) . . . . ?
C74 P3 C53 C58 -99.9(3) . . . . ?
C74 P3 C77 C76 -171.6(3) . . . . ?
C74 P3 C77 C78 66.2(4) . . . . ?
C77 P3 C53 C54 -28.7(4) . . . . ?
C77 P3 C53 C58 152.7(3) . . . . ?
C77 P3 C74 C73 175.3(3) . . . . ?
C77 P3 C74 C75 48.2(4) . . . . ?
C79 P4 C100 C99 72.1(3) . . . . ?
C79 P4 C100 C101 -53.5(4) . . . . ?
C79 P4 C103 C102 -70.3(7) . . . . ?
C79 P4 C103 C104 171.2(5) . . . . ?
C79 C80 C81 C82 1.5(8) . . . . ?
C79 C84 C85 C86 -119.2(3) . . . . ?
C80 C79 C84 C83 -3.5(5) . . . . ?
C80 C79 C84 C85 177.4(3) . . . . ?
C80 C81 C82 C83 -2.5(8) . . . . ?
C81 C82 C83 C84 0.5(7) . . . . ?
C82 C83 C84 C79 2.6(6) . . . . ?
C82 C83 C84 C85 -178.3(4) . . . . ?
C83 C84 C85 C86 61.7(4) . . . . ?
C84 C79 C80 C81 1.6(7) . . . . ?
C84 C85 C86 K3 163.8(2) . . . . ?
C84 C85 C86 K4 -9.4(3) . . . . ?
C84 C85 C86 C87 76.1(4) . . . . ?
C84 C85 C86 C90 -103.1(3) . . . . ?
C85 C86 C87 K3 107.7(3) . . . . ?
C85 C86 C87 K4 -108.5(3) . . . . ?
C85 C86 C87 C88 -179.9(3) . . . . ?
C85 C86 C87 C93 -0.5(5) . . . . ?
C85 C86 C90 K3 -110.6(3) . . . . ?
C85 C86 C90 K4 112.7(3) . . . . ?
C85 C86 C90 C89 179.1(3) . . . . ?
C85 C86 C90 C97 -3.1(5) . . . . ?
C86 C87 C88 K3 -72.91(19) . . . . ?
C86 C87 C88 K4 75.65(19) . . . . ?
C86 C87 C88 C89 1.1(3) . . . . ?
C86 C87 C88 C91 -179.9(3) . . . . ?
C86 C87 C93 C94 80.2(4) . . . . ?
C86 C90 C97 C98 -88.2(4) . . . . ?
C87 C86 C90 K3 70.15(19) . . . . ?
C87 C86 C90 K4 -66.63(19) . . . . ?
C87 C86 C90 C89 -0.2(3) . . . . ?
C87 C86 C90 C97 177.6(3) . . . . ?
C87 C88 C89 K3 -70.88(19) . . . . ?
C87 C88 C89 K4 72.9(2) . . . . ?
C87 C88 C89 C90 -1.2(3) . . . . ?
C87 C88 C89 C95 178.9(3) . . . . ?
C87 C88 C91 C92 82.8(4) . . . . ?
C88 C87 C93 C94 -100.7(4) . . . . ?
C88 C89 C90 K3 -67.56(19) . . . . ?
C88 C89 C90 K4 69.06(19) . . . . ?
C88 C89 C90 C86 0.9(3) . . . . ?
C88 C89 C90 C97 -176.9(3) . . . . ?
C88 C89 C95 C96 85.9(4) . . . . ?
C89 C88 C91 C92 -98.4(4) . . . . ?
C89 C90 C97 C98 89.2(4) . . . . ?
C90 C86 C87 K3 -73.02(19) . . . . ?
C90 C86 C87 K4 70.84(19) . . . . ?
C90 C86 C87 C88 -0.6(3) . . . . ?
C90 C86 C87 C93 178.8(3) . . . . ?
C90 C89 C95 C96 -93.9(4) . . . . ?
C91 C88 C89 K3 110.1(3) . . . . ?
C91 C88 C89 K4 -106.1(3) . . . . ?
C91 C88 C89 C90 179.8(3) . . . . ?
C91 C88 C89 C95 -0.1(5) . . . . ?
C93 C87 C88 K3 107.8(3) . . . . ?
C93 C87 C88 K4 -103.7(3) . . . . ?
C93 C87 C88 C89 -178.2(3) . . . . ?
C93 C87 C88 C91 0.8(5) . . . . ?
C95 C89 C90 K3 112.3(3) . . . . ?
C95 C89 C90 K4 -111.1(3) . . . . ?
C95 C89 C90 C86 -179.2(3) . . . . ?
C95 C89 C90 C97 2.9(5) . . . . ?
C100 P4 C79 C80 80.1(4) . . . . ?
C100 P4 C79 C84 -97.8(3) . . . . ?
C100 P4 C103 C102 -174.9(6) . . . . ?
C100 P4 C103 C104 66.6(5) . . . . ?
C103 P4 C79 C80 -25.3(4) . . . . ?
C103 P4 C79 C84 156.8(3) . . . . ?
C103 P4 C100 C99 178.2(4) . . . . ?
C103 P4 C100 C101 52.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.303 0.289 0.560 345.4 37.1 ?
2 0.303 0.211 0.060 345.4 37.1 ?
3 -0.303 0.789 0.940 345.4 37.0 ?
4 -0.303 0.711 0.440 345.4 37.0 ?
5 0.117 0.715 0.292 7.2 0.2 ?
6 0.117 0.785 0.792 7.2 0.3 ?
7 0.883 0.215 0.208 7.2 0.2 ?
8 0.883 0.285 0.708 7.2 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1907376'
loop_
_audit_author_name
_audit_author_address
LCrN
;Peking University
China
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C128 H144 K4 P4'
_chemical_formula_sum            'C128 H144 K4 P4'
_chemical_formula_weight         1962.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr1 Cl1 C1 P1 N1'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.9093(6)
_cell_length_b                   18.1403(8)
_cell_length_c                   20.5737(7)
_cell_angle_alpha                113.944(4)
_cell_angle_beta                 100.357(3)
_cell_angle_gamma                108.053(3)
_cell_volume                     5437.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15836
_cell_measurement_temperature    89.9(5)
_cell_measurement_theta_max      28.5170
_cell_measurement_theta_min      3.5830
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70510
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_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  0.0548
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72066
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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    -96.00 -32.00   0.50    6.00    --  -15.70 -57.00-150.00  128
  2  ω    -15.00  14.00   0.50    6.00    --  -15.70 -82.00 -90.00   58
  3  ω    -44.00  68.00   0.50    6.00    --  -15.70  57.00 -60.00  224
  4  ω    -33.00  -3.00   0.50    6.00    --  -15.70 -82.00 120.00   60
  5  ω    -53.00 -12.00   0.50    6.00    --  -15.70  77.00  90.00   82
  6  ω    -10.00  40.00   0.50    6.00    --  -15.70  57.00   0.00  100
  7  ω    -74.00  36.00   0.50    6.00    --   15.80 -57.00 120.00  220
  8  ω    -34.00  61.00   0.50    6.00    --   15.80 -82.00-150.00  190
  9  ω    -11.00  85.00   0.50    6.00    --   15.80  57.00  60.00  192
;
_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      0.0221730000
_diffrn_orient_matrix_UB_12      0.0243694000
_diffrn_orient_matrix_UB_13      0.0397588000
_diffrn_orient_matrix_UB_21      0.0075295000
_diffrn_orient_matrix_UB_22      -0.0369001000
_diffrn_orient_matrix_UB_23      -0.0020502000
_diffrn_orient_matrix_UB_31      0.0378379000
_diffrn_orient_matrix_UB_32      0.0167428000
_diffrn_orient_matrix_UB_33      -0.0062273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                16793
_reflns_number_total             24866
_reflns_odcompleteness_completeness 99.65
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         24866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.029
_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)+(0.0750P)²+9.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1926
_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.a Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00S(H00C,H00D), C00Z(H00E,H00F), C01F(H01D,H01E), C01Q(H01F,
 H01G), C01X(H01H,H01I), C01Z(H01J,H01K), C02F(H02G,H02H), C02U(H02V,H02W),
 C02W(H02Y,H), C03H(H03J,H03K), C7(H7A,H7B), C020(H0AA,HB), C021(H1AA,HC),
 C022(H2AA,HD), C025(H3AA,HE), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B),
 C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00P(H00P), C00V(H00V), C01A(H01A), C01B(H01B), C01C(H01C),
 C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C2(H2), C02B(H02D),
  C02D(H02E), C02E(H02F), C02I(H02L), C02K(H02M), C02L(H02N), C02P(H02U),
 C02V(H02X), C02Y(H02Z), C02Z(H02), C3(H3), C03E(H03G), C03F(H03H), C03G(H03I),
 C03I(H03L), C03L(H03P), C03M(H03Q), C4(H4), C5(H5), C010(H010), C14(H14),
 C15(H15), C016(H016), C16(H16), C17(H17), C18(H18), C019(H019), C20(H20),
 C21(H21), C22(H22), C23(H23), C023(H023), C24(H24), C028(H028), C029(H029),
 C030(H030), C033(H033), C037(H037)
2.c Idealised Me refined as rotating group:
 C02A(H02A,H02B,H02C), C02G(H02I,H02J,H02K), C02M(H02O,H02P,H02Q), C02O(H02R,
 H02S,H02T), C03C(H03A,H03B,H03C), C03D(H03D,H03E,H03F), C03K(H03M,H03N,H03O),
 C03O(H03R,H03S,H03T), C03Q(H03U,H03V,H03W), C03R(H03X,H03Y,HA), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C036(H03Z,HF,HG), C038(H03,HH,HI)
;
_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
K00 K 0.45041(5) 0.00438(5) 0.75075(4) 0.02738(17) Uani 1 1 d . . . . .
K0AA K 0.74504(5) 0.20863(5) 0.74216(4) 0.02760(17) Uani 1 1 d . . . . .
K1 K 0.23875(5) -0.31172(5) 0.71985(4) 0.02973(18) Uani 1 1 d . . . . .
K3 K 0.98929(5) 0.52278(5) 0.79897(4) 0.03041(18) Uani 1 1 d . . . . .
P1 P 0.55786(6) -0.29228(6) 0.65255(5) 0.0281(2) Uani 1 1 d . . . . .
P05 P 1.03611(5) 0.22283(6) 0.55575(5) 0.02084(18) Uani 1 1 d . . . . .
P06 P 0.60082(5) 0.42662(6) 0.87706(5) 0.02439(19) Uani 1 1 d . . . . .
P008 P 1.02092(6) 0.87580(6) 0.84170(5) 0.0274(2) Uani 1 1 d . . . . .
C00A C 0.92806(19) 0.1492(2) 0.53818(18) 0.0200(6) Uani 1 1 d . . . . .
C00B C 0.8863(2) 0.1845(2) 0.58600(18) 0.0220(7) Uani 1 1 d . . . . .
C00C C 0.56430(19) 0.1492(2) 0.72885(18) 0.0213(7) Uani 1 1 d . . . . .
C00E C 0.54237(19) 0.2699(2) 0.88523(17) 0.0226(7) Uani 1 1 d . . . . .
C00F C 0.60761(19) 0.1771(2) 0.80579(17) 0.0202(6) Uani 1 1 d . . . . .
C00G C 1.1221(2) 0.6860(2) 0.80953(18) 0.0233(7) Uani 1 1 d . . . . .
C00H C 1.0670(2) 0.1464(2) 0.64952(19) 0.0268(7) Uani 1 1 d . . . . .
H00H H 1.009140 0.117657 0.635843 0.032 Uiso 1 1 calc R . . . .
C00I C 1.1637(2) 0.6362(2) 0.82449(19) 0.0242(7) Uani 1 1 d . . . . .
C00J C 1.0680(2) 0.6352(2) 0.73212(18) 0.0243(7) Uani 1 1 d . . . . .
C00K C 0.9271(2) 0.3366(2) 0.7854(2) 0.0266(7) Uani 1 1 d . . . . .
C00L C 0.6410(2) 0.1157(2) 0.80636(18) 0.0226(7) Uani 1 1 d . . . . .
C00M C 1.0546(2) 0.1625(2) 0.46830(18) 0.0249(7) Uani 1 1 d . . . . .
C00N C 0.6169(2) 0.0489(2) 0.72953(19) 0.0236(7) Uani 1 1 d . . . . .
C00O C 0.6655(2) 0.5060(2) 0.97710(18) 0.0234(7) Uani 1 1 d . . . . .
C00P C 1.0816(2) 0.0951(2) 0.45428(19) 0.0254(7) Uani 1 1 d . . . . .
H00P H 1.088252 0.075488 0.489343 0.030 Uiso 1 1 calc R . . . .
C00Q C 1.1325(2) 0.7777(2) 0.86554(18) 0.0256(7) Uani 1 1 d . . . . .
H00A H 1.129476 0.810616 0.838741 0.031 Uiso 1 1 calc R . . . .
H00B H 1.188108 0.809013 0.903907 0.031 Uiso 1 1 calc R . . . .
C00R C 0.89395(19) 0.3172(2) 0.70950(18) 0.0241(7) Uani 1 1 d . . . . .
C00S C 0.6222(2) 0.2617(2) 0.87565(18) 0.0229(7) Uani 1 1 d . . . . .
H00C H 0.656336 0.312734 0.872763 0.028 Uiso 1 1 calc R . . . .
H00D H 0.653797 0.263761 0.920423 0.028 Uiso 1 1 calc R . . . .
C00T C 0.5704(2) 0.0701(2) 0.68238(18) 0.0233(7) Uani 1 1 d . . . . .
C00U C 0.5383(2) 0.4806(2) 0.8526(2) 0.0282(8) Uani 1 1 d . . . . .
C00V C 1.1867(2) 0.2448(2) 0.64339(19) 0.0279(8) Uani 1 1 d . . . . .
H00V H 1.209757 0.282612 0.625325 0.033 Uiso 1 1 calc R . . . .
C00W C 0.5237(2) 0.3392(2) 0.88490(18) 0.0238(7) Uani 1 1 d . . . . .
C00Y C 1.0760(2) 0.5538(2) 0.69915(19) 0.0244(7) Uani 1 1 d . . . . .
C00Z C 0.5188(2) 0.1945(2) 0.7016(2) 0.0284(8) Uani 1 1 d . . . . .
H00E H 0.526435 0.189359 0.654718 0.034 Uiso 1 1 calc R . . . .
H00F H 0.544394 0.257419 0.739013 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3854(2) -0.3370(2) 0.60485(18) 0.0257(7) Uani 1 1 d . . . . .
C01A C 0.8856(2) 0.0621(2) 0.4785(2) 0.0275(7) Uani 1 1 d . . . . .
H01A H 0.912591 0.038715 0.446320 0.033 Uiso 1 1 calc R . . . .
C01B C 1.1194(2) 0.1330(2) 0.6978(2) 0.0319(8) Uani 1 1 d . . . . .
H01B H 1.096601 0.095309 0.716051 0.038 Uiso 1 1 calc R . . . .
C01C C 0.7631(2) 0.0427(2) 0.51283(19) 0.0272(7) Uani 1 1 d . . . . .
H01C H 0.708514 0.007218 0.505002 0.033 Uiso 1 1 calc R . . . .
C01E C 1.1351(2) 0.5544(2) 0.75598(19) 0.0247(7) Uani 1 1 d . . . . .
C01F C 1.0114(2) 0.6613(2) 0.69109(19) 0.0276(7) Uani 1 1 d . . . . .
H01D H 1.008767 0.637088 0.638719 0.033 Uiso 1 1 calc R . . . .
H01E H 1.035978 0.725775 0.714224 0.033 Uiso 1 1 calc R . . . .
C01G C 0.8304(2) 0.3938(2) 0.7801(2) 0.0272(7) Uani 1 1 d . . . . .
C01L C 0.3914(2) 0.2757(3) 0.8989(2) 0.0299(8) Uani 1 1 d . . . . .
H01L H 0.340490 0.276648 0.901775 0.036 Uiso 1 1 calc R . . . .
C01M C 0.6484(2) 0.4972(2) 1.0377(2) 0.0286(8) Uani 1 1 d . . . . .
H01M H 0.599842 0.450291 1.028230 0.034 Uiso 1 1 calc R . . . .
C01N C 0.8039(2) 0.0093(2) 0.4659(2) 0.0299(8) Uani 1 1 d . . . . .
H01N H 0.776635 -0.048878 0.425573 0.036 Uiso 1 1 calc R . . . .
C01O C 0.9318(2) 0.9049(2) 0.84250(19) 0.0281(8) Uani 1 1 d . . . . .
C01P C 0.5443(2) 0.5634(3) 0.9022(2) 0.0323(8) Uani 1 1 d . . . . .
H01P H 0.579025 0.593332 0.952772 0.039 Uiso 1 1 calc R . . . .
C01Q C 0.6433(2) -0.0262(2) 0.7021(2) 0.0290(8) Uani 1 1 d . . . . .
H01F H 0.601420 -0.074618 0.653573 0.035 Uiso 1 1 calc R . . . .
H01G H 0.645031 -0.048296 0.737854 0.035 Uiso 1 1 calc R . . . .
C01R C 0.4854(2) 0.4367(3) 0.7770(2) 0.0349(9) Uani 1 1 d . . . . .
H01R H 0.481084 0.381296 0.743209 0.042 Uiso 1 1 calc R . . . .
C01S C 1.2055(2) 0.1755(3) 0.7188(2) 0.0330(8) Uani 1 1 d . . . . .
H01S H 1.240694 0.166424 0.750965 0.040 Uiso 1 1 calc R . . . .
C01T C 0.4114(2) 0.2099(2) 0.9036(2) 0.0307(8) Uani 1 1 d . . . . .
H01T H 0.374955 0.167756 0.911373 0.037 Uiso 1 1 calc R . . . .
C01U C 0.7391(2) 0.5772(2) 0.9934(2) 0.0317(8) Uani 1 1 d . . . . .
H01U H 0.752135 0.584251 0.953934 0.038 Uiso 1 1 calc R . . . .
C01V C 0.7931(2) 0.6374(2) 1.0678(2) 0.0336(8) Uani 1 1 d . . . . .
H01V H 0.841548 0.684855 1.077709 0.040 Uiso 1 1 calc R . . . .
C01W C 0.4470(2) 0.3400(2) 0.88993(19) 0.0264(7) Uani 1 1 d . . . . .
H01W H 0.433326 0.384337 0.887194 0.032 Uiso 1 1 calc R . . . .
C01X C 1.1619(2) 0.4806(2) 0.7457(2) 0.0332(8) Uani 1 1 d . . . . .
H01H H 1.183016 0.486119 0.795134 0.040 Uiso 1 1 calc R . . . .
H01I H 1.112847 0.423982 0.714741 0.040 Uiso 1 1 calc R . . . .
C01Y C 1.2388(2) 0.2316(3) 0.6918(2) 0.0323(8) Uani 1 1 d . . . . .
H01Y H 1.296671 0.260824 0.706217 0.039 Uiso 1 1 calc R . . . .
C01Z C 0.5325(2) 0.0167(2) 0.59663(19) 0.0315(8) Uani 1 1 d . . . . .
H01J H 0.572468 -0.002664 0.577142 0.038 Uiso 1 1 calc R . . . .
H01K H 0.523073 0.055131 0.577510 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3008(2) -0.3976(2) 0.5721(2) 0.0337(8) Uani 1 1 d . . . . .
H2 H 0.259768 -0.377560 0.565018 0.040 Uiso 1 1 calc R . . . .
C02A C 0.7292(3) 0.0010(3) 0.6930(2) 0.0388(9) Uani 1 1 d . . . . .
H02A H 0.727907 0.022394 0.657261 0.058 Uiso 1 1 calc GR . . . .
H02B H 0.742069 -0.049713 0.674692 0.058 Uiso 1 1 calc GR . . . .
H02C H 0.771418 0.047271 0.741179 0.058 Uiso 1 1 calc GR . . . .
C02B C 0.9563(3) 0.7786(2) 0.9837(2) 0.0358(9) Uani 1 1 d . . . . .
H02D H 0.917958 0.777436 1.008806 0.043 Uiso 1 1 calc R . . . .
C02D C 0.9387(3) 0.9913(3) 0.8785(2) 0.0349(9) Uani 1 1 d . . . . .
H02E H 0.991464 1.038748 0.907005 0.042 Uiso 1 1 calc R . . . .
C02E C 0.4394(2) 0.4744(3) 0.7520(2) 0.0408(10) Uani 1 1 d . . . . .
H02F H 0.403476 0.444043 0.701813 0.049 Uiso 1 1 calc R . . . .
C02F C 0.9917(2) 0.3097(3) 0.8144(2) 0.0365(9) Uani 1 1 d . . . . .
H02G H 1.017780 0.347944 0.869092 0.044 Uiso 1 1 calc R . . . .
H02H H 1.034989 0.319805 0.792636 0.044 Uiso 1 1 calc R . . . .
C02G C 0.9571(2) 0.2128(3) 0.7967(2) 0.0361(9) Uani 1 1 d . . . . .
H02I H 0.929451 0.174201 0.742789 0.054 Uiso 1 1 calc GR . . . .
H02J H 0.917811 0.203243 0.821790 0.054 Uiso 1 1 calc GR . . . .
H02K H 1.002425 0.199985 0.814184 0.054 Uiso 1 1 calc GR . . . .
C02I C 1.0079(3) 0.7363(3) 0.9879(2) 0.0371(9) Uani 1 1 d . . . . .
H02L H 1.005443 0.707914 1.016771 0.044 Uiso 1 1 calc R . . . .
C02K C 0.4988(3) 0.6016(3) 0.8765(2) 0.0407(9) Uani 1 1 d . . . . .
H02M H 0.503239 0.657281 0.909853 0.049 Uiso 1 1 calc R . . . .
C02L C 1.0457(3) 0.1911(3) 0.4156(2) 0.0406(10) Uani 1 1 d . . . . .
H02N H 1.028551 0.236607 0.424510 0.049 Uiso 1 1 calc R . . . .
C02M C 0.9224(2) 0.6294(3) 0.6920(2) 0.0377(9) Uani 1 1 d . . . . .
H02O H 0.924082 0.654555 0.743618 0.057 Uiso 1 1 calc GR . . . .
H02P H 0.896959 0.565551 0.668265 0.057 Uiso 1 1 calc GR . . . .
H02Q H 0.889988 0.648033 0.664837 0.057 Uiso 1 1 calc GR . . . .
C02O C 0.4247(2) 0.1568(3) 0.6878(2) 0.0390(9) Uani 1 1 d . . . . .
H02R H 0.398767 0.094348 0.651294 0.058 Uiso 1 1 calc GR . . . .
H02S H 0.399933 0.187348 0.668868 0.058 Uiso 1 1 calc GR . . . .
H02T H 0.416425 0.165112 0.734697 0.058 Uiso 1 1 calc GR . . . .
C02P C 1.0885(2) 0.0855(3) 0.3361(2) 0.0409(10) Uani 1 1 d . . . . .
H02U H 1.099486 0.059633 0.291770 0.049 Uiso 1 1 calc R . . . .
C02U C 0.7853(2) 0.3525(3) 0.6384(2) 0.0383(9) Uani 1 1 d . . . . .
H02V H 0.809684 0.335577 0.599334 0.046 Uiso 1 1 calc R . . . .
H02W H 0.790998 0.412563 0.652952 0.046 Uiso 1 1 calc R . . . .
C02V C 0.9618(2) 0.8227(2) 0.9421(2) 0.0324(8) Uani 1 1 d . . . . .
H02X H 0.927599 0.851927 0.940352 0.039 Uiso 1 1 calc R . . . .
C02W C 0.7802(3) 0.4464(3) 0.8061(2) 0.0376(9) Uani 1 1 d . . . . .
H02Y H 0.766049 0.440169 0.847471 0.045 Uiso 1 1 calc R . . . .
H H 0.728154 0.421254 0.764517 0.045 Uiso 1 1 calc R . . . .
C02Y C 1.1620(3) 1.0167(3) 0.9714(2) 0.0447(10) Uani 1 1 d . . . . .
H02Z H 1.153650 0.981325 0.994162 0.054 Uiso 1 1 calc R . . . .
C02Z C 0.8521(3) 0.8356(3) 0.8006(2) 0.0430(10) Uani 1 1 d . . . . .
H02 H 0.845972 0.777170 0.775067 0.052 Uiso 1 1 calc R . . . .
C3 C 0.2769(3) -0.4875(3) 0.5498(2) 0.0396(10) Uani 1 1 d . . . . .
H3 H 0.220451 -0.527113 0.526616 0.047 Uiso 1 1 calc R . . . .
C03C C 0.4503(3) -0.0645(3) 0.5663(2) 0.0458(11) Uani 1 1 d . . . . .
H03A H 0.409131 -0.045803 0.582573 0.069 Uiso 1 1 calc GR . . . .
H03B H 0.458747 -0.102699 0.585464 0.069 Uiso 1 1 calc GR . . . .
H03C H 0.430981 -0.096464 0.511839 0.069 Uiso 1 1 calc GR . . . .
C03D C 0.8275(3) 0.5471(3) 0.8329(3) 0.0447(10) Uani 1 1 d . . . . .
H03D H 0.839556 0.553944 0.791532 0.067 Uiso 1 1 calc GR . . . .
H03E H 0.878992 0.572561 0.874166 0.067 Uiso 1 1 calc GR . . . .
H03F H 0.793091 0.576918 0.849515 0.067 Uiso 1 1 calc GR . . . .
C03E C 1.1886(3) 1.1250(3) 0.9060(3) 0.0500(12) Uani 1 1 d . . . . .
H03G H 1.196344 1.161124 0.883772 0.060 Uiso 1 1 calc R . . . .
C03F C 1.0623(3) 0.1523(4) 0.3494(2) 0.0543(13) Uani 1 1 d . . . . .
H03H H 1.055689 0.171505 0.314113 0.065 Uiso 1 1 calc R . . . .
C03G C 1.2397(3) 1.1561(3) 0.9770(3) 0.0555(13) Uani 1 1 d . . . . .
H03I H 1.282671 1.213480 1.003414 0.067 Uiso 1 1 calc R . . . .
C03H C 0.9094(3) 0.4227(3) 0.9141(2) 0.0476(11) Uani 1 1 d . . . . .
H03J H 0.967994 0.437197 0.936827 0.057 Uiso 1 1 calc R . . . .
H03K H 0.903154 0.478034 0.934114 0.057 Uiso 1 1 calc R . . . .
C03I C 0.7819(3) 0.8526(3) 0.7965(2) 0.0498(11) Uani 1 1 d . . . . .
H03L H 0.728830 0.805428 0.769336 0.060 Uiso 1 1 calc R . . . .
C03K C 0.6923(3) 0.2898(3) 0.6050(3) 0.0504(11) Uani 1 1 d . . . . .
H03M H 0.664471 0.297009 0.565028 0.076 Uiso 1 1 calc GR . . . .
H03N H 0.668182 0.303527 0.643984 0.076 Uiso 1 1 calc GR . . . .
H03O H 0.685660 0.229338 0.584876 0.076 Uiso 1 1 calc GR . . . .
C03L C 1.2288(3) 1.1032(3) 1.0107(3) 0.0600(13) Uani 1 1 d . . . . .
H03P H 1.265176 1.124396 1.059131 0.072 Uiso 1 1 calc R . . . .
C03M C 0.7894(3) 0.9382(3) 0.8321(3) 0.0516(12) Uani 1 1 d . . . . .
H03Q H 0.741862 0.949092 0.828906 0.062 Uiso 1 1 calc R . . . .
C03O C 0.6514(3) 0.0816(4) 0.9154(3) 0.0613(13) Uani 1 1 d . . . . .
H03R H 0.615914 0.019633 0.880498 0.092 Uiso 1 1 calc GR . . . .
H03S H 0.617847 0.111540 0.934245 0.092 Uiso 1 1 calc GR . . . .
H03T H 0.691639 0.087475 0.957021 0.092 Uiso 1 1 calc GR . . . .
C03Q C 0.8598(3) 0.3661(4) 0.9385(3) 0.0586(13) Uani 1 1 d . . . . .
H03U H 0.801685 0.352502 0.917789 0.088 Uiso 1 1 calc GR . . . .
H03V H 0.878004 0.396582 0.992947 0.088 Uiso 1 1 calc GR . . . .
H03W H 0.866897 0.311828 0.920828 0.088 Uiso 1 1 calc GR . . . .
C03R C 1.3189(3) 0.6933(4) 0.9034(3) 0.0560(12) Uani 1 1 d . . . . .
H03X H 1.324614 0.645380 0.864725 0.084 Uiso 1 1 calc GR . . . .
H03Y H 1.354071 0.709169 0.952426 0.084 Uiso 1 1 calc GR . . . .
HA H 1.335459 0.743977 0.895753 0.084 Uiso 1 1 calc GR . . . .
C4 C 0.3365(3) -0.5175(3) 0.5619(2) 0.0376(9) Uani 1 1 d . . . . .
H4 H 0.320402 -0.576892 0.549403 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4204(2) -0.4598(3) 0.5925(2) 0.0348(9) Uani 1 1 d . . . . .
H5 H 0.460590 -0.480868 0.599713 0.042 Uiso 1 1 calc R . . . .
C6 C 0.4461(2) -0.3692(2) 0.61319(19) 0.0273(7) Uani 1 1 d . . . . .
C7 C 0.4073(2) -0.2395(2) 0.62841(19) 0.0244(7) Uani 1 1 d . . . . .
H7A H 0.467897 -0.206588 0.650202 0.029 Uiso 1 1 calc R . . . .
H7B H 0.388476 -0.235663 0.583101 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3705(2) -0.1938(2) 0.68493(18) 0.0240(7) Uani 1 1 d . . . . .
C009 C 1.0996(2) 0.2017(2) 0.62156(18) 0.0220(7) Uani 1 1 d . . . . .
C9 C 0.3002(2) -0.1754(2) 0.66880(18) 0.0220(7) Uani 1 1 d . . . . .
C010 C 0.8046(2) 0.1302(2) 0.57220(19) 0.0261(7) Uani 1 1 d . . . . .
H010 H 0.776716 0.152944 0.603619 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2896(2) -0.1300(2) 0.73901(19) 0.0257(7) Uani 1 1 d . . . . .
C11 C 0.3534(2) -0.1211(2) 0.79809(19) 0.0289(8) Uani 1 1 d . . . . .
C012 C 1.0689(2) 0.7790(2) 0.90534(19) 0.0273(7) Uani 1 1 d . . . . .
C12 C 0.4035(2) -0.1605(2) 0.7646(2) 0.0295(8) Uani 1 1 d . . . . .
C13 C 0.5780(2) -0.2897(2) 0.5687(2) 0.0284(8) Uani 1 1 d . . . . .
C014 C 0.8882(2) 0.3842(2) 0.82895(19) 0.0265(7) Uani 1 1 d . . . . .
C14 C 0.5166(3) -0.3281(3) 0.4989(2) 0.0411(10) Uani 1 1 d . . . . .
H14 H 0.461259 -0.360521 0.491646 0.049 Uiso 1 1 calc R . . . .
C15 C 0.5360(3) -0.3193(4) 0.4394(3) 0.0525(12) Uani 1 1 d . . . . .
H15 H 0.493762 -0.345455 0.392748 0.063 Uiso 1 1 calc R . . . .
C016 C 1.0985(2) 0.0570(2) 0.3883(2) 0.0299(8) Uani 1 1 d . . . . .
H016 H 1.116606 0.012125 0.379347 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6183(3) -0.2717(3) 0.4493(2) 0.0431(10) Uani 1 1 d . . . . .
H16 H 0.631358 -0.265519 0.409443 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6802(3) -0.2338(3) 0.5176(2) 0.0388(9) Uani 1 1 d . . . . .
H17 H 0.735674 -0.202659 0.524287 0.047 Uiso 1 1 calc R . . . .
C017 C 0.8339(2) 0.3532(2) 0.70599(19) 0.0253(7) Uani 1 1 d . . . . .
C18 C 0.6600(2) -0.2419(2) 0.5772(2) 0.0337(8) Uani 1 1 d . . . . .
H18 H 0.702397 -0.214807 0.623944 0.040 Uiso 1 1 calc R . . . .
C018 C 1.0178(2) 0.8243(2) 0.90264(18) 0.0260(7) Uani 1 1 d . . . . .
C019 C 0.4864(2) 0.2074(2) 0.89649(19) 0.0265(7) Uani 1 1 d . . . . .
H019 H 0.499474 0.162775 0.899358 0.032 Uiso 1 1 calc R . . . .
C19 C 0.6067(2) -0.3635(3) 0.6647(2) 0.0348(9) Uani 1 1 d . . . . .
C20 C 0.6124(3) -0.3703(3) 0.7301(3) 0.0490(11) Uani 1 1 d . . . . .
H20 H 0.593840 -0.337770 0.766135 0.059 Uiso 1 1 calc R . . . .
C020 C 0.6958(2) 0.1220(3) 0.8758(2) 0.0322(8) Uani 1 1 d . . . . .
H0AA H 0.732342 0.093841 0.860380 0.039 Uiso 1 1 calc R . . . .
HB H 0.731260 0.184541 0.911937 0.039 Uiso 1 1 calc R . . . .
C021 C 0.9300(2) 0.2815(2) 0.6496(2) 0.0333(9) Uani 1 1 d . . . . .
H1AA H 0.986154 0.291894 0.675652 0.040 Uiso 1 1 calc R . . . .
HC H 0.936198 0.318160 0.625499 0.040 Uiso 1 1 calc R . . . .
C21 C 0.6456(3) -0.4253(4) 0.7420(3) 0.0572(13) Uani 1 1 d . . . . .
H21 H 0.647661 -0.430836 0.785228 0.069 Uiso 1 1 calc R . . . .
C22 C 0.6754(3) -0.4717(3) 0.6899(3) 0.0555(12) Uani 1 1 d . . . . .
H22 H 0.697625 -0.508620 0.697912 0.067 Uiso 1 1 calc R . . . .
C022 C 1.2257(2) 0.6631(3) 0.8988(2) 0.0304(8) Uani 1 1 d . . . . .
H2AA H 1.210459 0.613214 0.908221 0.036 Uiso 1 1 calc R . . . .
HD H 1.221228 0.711596 0.939023 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6724(3) -0.4637(3) 0.6266(3) 0.0504(11) Uani 1 1 d . . . . .
H23 H 0.693602 -0.494175 0.592013 0.060 Uiso 1 1 calc R . . . .
C023 C 0.7754(2) 0.6274(3) 1.1268(2) 0.0331(9) Uani 1 1 d . . . . .
H023 H 0.812052 0.667481 1.176560 0.040 Uiso 1 1 calc R . . . .
C24 C 0.6377(3) -0.4102(3) 0.6134(2) 0.0387(9) Uani 1 1 d . . . . .
H24 H 0.635333 -0.405647 0.569726 0.046 Uiso 1 1 calc R . . . .
C025 C 1.0299(2) 0.4800(2) 0.61794(19) 0.0309(8) Uani 1 1 d . . . . .
H3AA H 1.022956 0.423864 0.616077 0.037 Uiso 1 1 calc R . . . .
HE H 0.974388 0.477182 0.601348 0.037 Uiso 1 1 calc R . . . .
C25 C 0.4807(3) -0.1621(3) 0.8068(2) 0.0475(11) Uani 1 1 d . . . . .
H25A H 0.521311 -0.153465 0.782072 0.057 Uiso 1 1 calc R . . . .
H25B H 0.504761 -0.111428 0.857797 0.057 Uiso 1 1 calc R . . . .
C26 C 0.4701(4) -0.2414(4) 0.8130(3) 0.0730(16) Uani 1 1 d . . . . .
H26A H 0.449495 -0.292091 0.763155 0.110 Uiso 1 1 calc GR . . . .
H26B H 0.430800 -0.250822 0.838167 0.110 Uiso 1 1 calc GR . . . .
H26C H 0.523187 -0.233721 0.841831 0.110 Uiso 1 1 calc GR . . . .
C27 C 0.3641(3) -0.0826(3) 0.8814(2) 0.0384(9) Uani 1 1 d . . . . .
H27A H 0.308776 -0.099172 0.885292 0.046 Uiso 1 1 calc R . . . .
H27B H 0.392125 -0.110157 0.902303 0.046 Uiso 1 1 calc R . . . .
C027 C 1.1100(2) 0.9857(2) 0.8998(2) 0.0320(8) Uani 1 1 d . . . . .
C28 C 0.4117(3) 0.0157(3) 0.9293(2) 0.0500(11) Uani 1 1 d . . . . .
H28A H 0.385224 0.044217 0.909132 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.468140 0.032908 0.929495 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.412505 0.033353 0.980292 0.075 Uiso 1 1 calc GR . . . .
C028 C 1.0630(3) 0.7365(2) 0.9489(2) 0.0318(8) Uani 1 1 d . . . . .
H028 H 1.097258 0.707628 0.951697 0.038 Uiso 1 1 calc R . . . .
C029 C 0.7027(2) 0.5572(3) 1.1117(2) 0.0329(8) Uani 1 1 d . . . . .
H029 H 0.690306 0.550416 1.151503 0.040 Uiso 1 1 calc R . . . .
C29 C 0.2248(2) -0.0944(2) 0.7501(2) 0.0331(8) Uani 1 1 d . . . . .
H29A H 0.226094 -0.075729 0.801815 0.040 Uiso 1 1 calc R . . . .
H29B H 0.169870 -0.142382 0.716373 0.040 Uiso 1 1 calc R . . . .
C030 C 0.4468(3) 0.5574(3) 0.8017(3) 0.0430(10) Uani 1 1 d . . . . .
H030 H 0.416679 0.583509 0.784560 0.052 Uiso 1 1 calc R . . . .
C30 C 0.2363(3) -0.0158(3) 0.7355(2) 0.0389(9) Uani 1 1 d . . . . .
H30A H 0.235045 -0.033487 0.684394 0.058 Uiso 1 1 calc GR . . . .
H30B H 0.289221 0.033358 0.770465 0.058 Uiso 1 1 calc GR . . . .
H30C H 0.191774 0.001891 0.742443 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.2463(2) -0.1987(2) 0.59159(19) 0.0261(7) Uani 1 1 d . . . . .
H31A H 0.272521 -0.220603 0.555198 0.031 Uiso 1 1 calc R . . . .
H31B H 0.245014 -0.144612 0.593890 0.031 Uiso 1 1 calc R . . . .
C32 C 0.1561(2) -0.2681(3) 0.5623(2) 0.0393(9) Uani 1 1 d . . . . .
H32A H 0.125328 -0.275130 0.515214 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.130112 -0.248689 0.598975 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.156085 -0.324024 0.554263 0.059 Uiso 1 1 calc GR . . . .
C033 C 1.1249(3) 1.0401(3) 0.8663(3) 0.0409(10) Uani 1 1 d . . . . .
H033 H 1.091290 1.018447 0.816678 0.049 Uiso 1 1 calc R . . . .
C036 C 1.0720(3) 0.4893(3) 0.5629(2) 0.0460(11) Uani 1 1 d . . . . .
H03Z H 1.042188 0.436472 0.514006 0.069 Uiso 1 1 calc GR . . . .
HF H 1.128810 0.497344 0.580917 0.069 Uiso 1 1 calc GR . . . .
HG H 1.071936 0.539993 0.558512 0.069 Uiso 1 1 calc GR . . . .
C037 C 0.8677(3) 1.0075(3) 0.8723(2) 0.0432(10) Uani 1 1 d . . . . .
H037 H 0.873197 1.065861 0.895698 0.052 Uiso 1 1 calc R . . . .
C038 C 1.2270(3) 0.4786(3) 0.7102(3) 0.0494(11) Uani 1 1 d . . . . .
H03 H 1.202926 0.459641 0.657432 0.074 Uiso 1 1 calc GR . . . .
HH H 1.248000 0.437628 0.715078 0.074 Uiso 1 1 calc GR . . . .
HI H 1.272234 0.537089 0.735279 0.074 Uiso 1 1 calc GR . . . .


_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
K00 C00C 3.038(3) . ?
K00 C00F 3.087(3) . ?
K00 C00L 3.080(3) . ?
K00 C00N 2.999(3) . ?
K00 C00T 2.980(3) . ?
K00 C8 2.995(3) . ?
K00 C9 3.031(3) . ?
K00 C10 3.037(3) . ?
K00 C11 3.018(3) . ?
K00 C12 2.992(4) . ?
K0AA C00C 2.999(3) . ?
K0AA C00F 2.999(3) . ?
K0AA C00K 3.066(3) . ?
K0AA C00L 2.967(3) . ?
K0AA C00N 2.964(3) . ?
K0AA C00R 3.147(3) . ?
K0AA C00T 2.974(3) . ?
K0AA C01G 2.914(4) . ?
K0AA C014 2.930(4) . ?
K0AA C017 3.064(3) . ?
K1 C00G 3.028(3) 1_445 ?
K1 C00I 3.039(3) 1_445 ?
K1 C00J 2.998(3) 1_445 ?
K1 C00Y 2.988(3) 1_445 ?
K1 C01E 3.011(3) 1_445 ?
K1 C8 3.063(3) . ?
K1 C9 3.044(3) . ?
K1 C10 2.967(3) . ?
K1 C11 2.942(4) . ?
K1 C12 3.006(4) . ?
K3 C00G 3.066(3) . ?
K3 C00I 2.969(3) . ?
K3 C00J 3.039(3) . ?
K3 C00K 3.085(4) . ?
K3 C00R 3.093(3) . ?
K3 C00Y 2.914(3) . ?
K3 C01E 2.871(3) . ?
K3 C01G 2.909(3) . ?
K3 C014 2.969(4) . ?
K3 C017 2.978(4) . ?
P1 C6 1.837(4) . ?
P1 C13 1.841(4) . ?
P1 C19 1.838(4) . ?
P05 C00A 1.848(3) . ?
P05 C00M 1.839(3) . ?
P05 C009 1.846(3) . ?
P06 C00O 1.832(3) . ?
P06 C00U 1.828(4) . ?
P06 C00W 1.838(4) . ?
P008 C01O 1.831(4) . ?
P008 C018 1.842(3) . ?
P008 C027 1.832(4) . ?
C00A C00B 1.410(4) . ?
C00A C01A 1.389(5) . ?
C00B C010 1.387(4) . ?
C00B C021 1.526(5) . ?
C00C C00F 1.424(4) . ?
C00C C00T 1.416(4) . ?
C00C C00Z 1.509(5) . ?
C00E C00S 1.522(4) . ?
C00E C00W 1.399(5) . ?
C00E C019 1.392(5) . ?
C00F C00L 1.420(4) . ?
C00F C00S 1.522(4) . ?
C00G C00I 1.425(5) . ?
C00G C00J 1.423(5) . ?
C00G C00Q 1.517(4) . ?
C00H H00H 0.9300 . ?
C00H C01B 1.390(5) . ?
C00H C009 1.381(5) . ?
C00I C01E 1.422(5) . ?
C00I C022 1.502(5) . ?
C00J C00Y 1.420(5) . ?
C00J C01F 1.510(5) . ?
C00K C00R 1.415(5) . ?
C00K C02F 1.508(5) . ?
C00K C014 1.416(5) . ?
C00L C00N 1.425(4) . ?
C00L C020 1.521(5) . ?
C00M C00P 1.394(5) . ?
C00M C02L 1.383(5) . ?
C00N C00T 1.412(5) . ?
C00N C01Q 1.506(5) . ?
C00O C01M 1.393(5) . ?
C00O C01U 1.397(5) . ?
C00P H00P 0.9300 . ?
C00P C016 1.390(5) . ?
C00Q H00A 0.9700 . ?
C00Q H00B 0.9700 . ?
C00Q C012 1.518(5) . ?
C00R C017 1.426(5) . ?
C00R C021 1.502(4) . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00T C01Z 1.512(5) . ?
C00U C01P 1.387(5) . ?
C00U C01R 1.396(5) . ?
C00V H00V 0.9300 . ?
C00V C01Y 1.385(5) . ?
C00V C009 1.398(5) . ?
C00W C01W 1.400(4) . ?
C00Y C01E 1.422(5) . ?
C00Y C025 1.507(5) . ?
C00Z H00E 0.9700 . ?
C00Z H00F 0.9700 . ?
C00Z C02O 1.532(5) . ?
C1 C2 1.399(5) . ?
C1 C6 1.401(5) . ?
C1 C7 1.525(5) . ?
C01A H01A 0.9300 . ?
C01A C01N 1.385(5) . ?
C01B H01B 0.9300 . ?
C01B C01S 1.382(5) . ?
C01C H01C 0.9300 . ?
C01C C01N 1.373(5) . ?
C01C C010 1.390(5) . ?
C01E C01X 1.508(5) . ?
C01F H01D 0.9700 . ?
C01F H01E 0.9700 . ?
C01F C02M 1.525(5) . ?
C01G C02W 1.515(5) . ?
C01G C014 1.411(5) . ?
C01G C017 1.422(5) . ?
C01L H01L 0.9300 . ?
C01L C01T 1.379(5) . ?
C01L C01W 1.381(5) . ?
C01M H01M 0.9300 . ?
C01M C029 1.384(5) . ?
C01N H01N 0.9300 . ?
C01O C02D 1.387(5) . ?
C01O C02Z 1.388(6) . ?
C01P H01P 0.9300 . ?
C01P C02K 1.385(5) . ?
C01Q H01F 0.9700 . ?
C01Q H01G 0.9700 . ?
C01Q C02A 1.535(5) . ?
C01R H01R 0.9300 . ?
C01R C02E 1.375(6) . ?
C01S H01S 0.9300 . ?
C01S C01Y 1.379(5) . ?
C01T H01T 0.9300 . ?
C01T C019 1.390(5) . ?
C01U H01U 0.9300 . ?
C01U C01V 1.387(5) . ?
C01V H01V 0.9300 . ?
C01V C023 1.375(5) . ?
C01W H01W 0.9300 . ?
C01X H01H 0.9700 . ?
C01X H01I 0.9700 . ?
C01X C038 1.485(5) . ?
C01Y H01Y 0.9300 . ?
C01Z H01J 0.9700 . ?
C01Z H01K 0.9700 . ?
C01Z C03C 1.520(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(5) . ?
C02A H02A 0.9600 . ?
C02A H02B 0.9600 . ?
C02A H02C 0.9600 . ?
C02B H02D 0.9300 . ?
C02B C02I 1.384(5) . ?
C02B C02V 1.386(5) . ?
C02D H02E 0.9300 . ?
C02D C037 1.388(5) . ?
C02E H02F 0.9300 . ?
C02E C030 1.381(6) . ?
C02F H02G 0.9700 . ?
C02F H02H 0.9700 . ?
C02F C02G 1.526(5) . ?
C02G H02I 0.9600 . ?
C02G H02J 0.9600 . ?
C02G H02K 0.9600 . ?
C02I H02L 0.9300 . ?
C02I C028 1.380(5) . ?
C02K H02M 0.9300 . ?
C02K C030 1.378(6) . ?
C02L H02N 0.9300 . ?
C02L C03F 1.391(5) . ?
C02M H02O 0.9600 . ?
C02M H02P 0.9600 . ?
C02M H02Q 0.9600 . ?
C02O H02R 0.9600 . ?
C02O H02S 0.9600 . ?
C02O H02T 0.9600 . ?
C02P H02U 0.9300 . ?
C02P C03F 1.375(6) . ?
C02P C016 1.375(5) . ?
C02U H02V 0.9700 . ?
C02U H02W 0.9700 . ?
C02U C03K 1.523(6) . ?
C02U C017 1.496(5) . ?
C02V H02X 0.9300 . ?
C02V C018 1.400(5) . ?
C02W H02Y 0.9700 . ?
C02W H 0.9700 . ?
C02W C03D 1.553(6) . ?
C02Y H02Z 0.9300 . ?
C02Y C03L 1.416(6) . ?
C02Y C027 1.364(6) . ?
C02Z H02 0.9300 . ?
C02Z C03I 1.382(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(6) . ?
C03C H03A 0.9600 . ?
C03C H03B 0.9600 . ?
C03C H03C 0.9600 . ?
C03D H03D 0.9600 . ?
C03D H03E 0.9600 . ?
C03D H03F 0.9600 . ?
C03E H03G 0.9300 . ?
C03E C03G 1.350(7) . ?
C03E C033 1.377(6) . ?
C03F H03H 0.9300 . ?
C03G H03I 0.9300 . ?
C03G C03L 1.384(7) . ?
C03H H03J 0.9700 . ?
C03H H03K 0.9700 . ?
C03H C03Q 1.451(6) . ?
C03H C014 1.518(5) . ?
C03I H03L 0.9300 . ?
C03I C03M 1.369(7) . ?
C03K H03M 0.9600 . ?
C03K H03N 0.9600 . ?
C03K H03O 0.9600 . ?
C03L H03P 0.9300 . ?
C03M H03Q 0.9300 . ?
C03M C037 1.370(7) . ?
C03O H03R 0.9600 . ?
C03O H03S 0.9600 . ?
C03O H03T 0.9600 . ?
C03O C020 1.479(6) . ?
C03Q H03U 0.9600 . ?
C03Q H03V 0.9600 . ?
C03Q H03W 0.9600 . ?
C03R H03X 0.9600 . ?
C03R H03Y 0.9600 . ?
C03R HA 0.9600 . ?
C03R C022 1.559(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.518(4) . ?
C8 C9 1.417(5) . ?
C8 C12 1.425(5) . ?
C9 C10 1.425(4) . ?
C9 C31 1.512(5) . ?
C010 H010 0.9300 . ?
C10 C11 1.428(5) . ?
C10 C29 1.500(5) . ?
C11 C12 1.417(5) . ?
C11 C27 1.514(5) . ?
C012 C018 1.414(5) . ?
C012 C028 1.397(5) . ?
C12 C25 1.509(5) . ?
C13 C14 1.378(5) . ?
C13 C18 1.391(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(6) . ?
C016 H016 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.364(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9300 . ?
C019 H019 0.9300 . ?
C19 C20 1.389(5) . ?
C19 C24 1.384(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(6) . ?
C020 H0AA 0.9700 . ?
C020 HB 0.9700 . ?
C021 H1AA 0.9700 . ?
C021 HC 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.377(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.361(6) . ?
C022 H2AA 0.9700 . ?
C022 HD 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.388(6) . ?
C023 H023 0.9300 . ?
C023 C029 1.386(5) . ?
C24 H24 0.9300 . ?
C025 H3AA 0.9700 . ?
C025 HE 0.9700 . ?
C025 C036 1.505(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.453(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.484(6) . ?
C027 C033 1.407(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.535(5) . ?
C030 H030 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.526(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C033 H033 0.9300 . ?
C036 H03Z 0.9600 . ?
C036 HF 0.9600 . ?
C036 HG 0.9600 . ?
C037 H037 0.9300 . ?
C038 H03 0.9600 . ?
C038 HH 0.9600 . ?
C038 HI 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
C00C K00 C00F 26.88(8) . . ?
C00C K00 C00L 44.26(9) . . ?
C00L K00 C00F 26.62(8) . . ?
C00N K00 C00C 44.71(9) . . ?
C00N K00 C00F 44.28(8) . . ?
C00N K00 C00L 27.07(8) . . ?
C00N K00 C9 127.75(9) . . ?
C00N K00 C10 150.52(9) . . ?
C00N K00 C11 133.97(10) . . ?
C00T K00 C00C 27.18(9) . . ?
C00T K00 C00F 44.32(8) . . ?
C00T K00 C00L 44.48(9) . . ?
C00T K00 C00N 27.32(9) . . ?
C00T K00 C8 115.00(9) . . ?
C00T K00 C9 125.22(9) . . ?
C00T K00 C10 151.89(9) . . ?
C00T K00 C11 156.49(10) . . ?
C00T K00 C12 129.22(10) . . ?
C8 K00 C00C 141.77(9) . . ?
C8 K00 C00F 149.28(9) . . ?
C8 K00 C00L 123.51(9) . . ?
C8 K00 C00N 106.02(9) . . ?
C8 K00 C9 27.19(9) . . ?
C8 K00 C10 44.65(9) . . ?
C8 K00 C11 44.86(9) . . ?
C9 K00 C00C 143.91(9) . . ?
C9 K00 C00F 169.52(8) . . ?
C9 K00 C00L 149.97(9) . . ?
C9 K00 C10 27.17(8) . . ?
C10 K00 C00C 159.09(9) . . ?
C10 K00 C00F 162.95(9) . . ?
C10 K00 C00L 156.55(10) . . ?
C11 K00 C00C 171.19(9) . . ?
C11 K00 C00F 144.43(9) . . ?
C11 K00 C00L 129.38(10) . . ?
C11 K00 C9 44.90(9) . . ?
C11 K00 C10 27.28(10) . . ?
C12 K00 C00C 153.63(9) . . ?
C12 K00 C00F 138.76(10) . . ?
C12 K00 C00L 113.92(10) . . ?
C12 K00 C00N 108.93(10) . . ?
C12 K00 C8 27.53(9) . . ?
C12 K00 C9 45.08(9) . . ?
C12 K00 C10 44.88(10) . . ?
C12 K00 C11 27.27(10) . . ?
C00C K0AA C00K 158.54(9) . . ?
C00C K0AA C00R 148.42(9) . . ?
C00C K0AA C017 123.00(9) . . ?
C00F K0AA C00C 27.47(8) . . ?
C00F K0AA C00K 141.97(9) . . ?
C00F K0AA C00R 157.56(9) . . ?
C00F K0AA C017 133.99(9) . . ?
C00K K0AA C00R 26.29(9) . . ?
C00L K0AA C00C 45.45(9) . . ?
C00L K0AA C00F 27.53(9) . . ?
C00L K0AA C00K 139.18(10) . . ?
C00L K0AA C00R 165.00(9) . . ?
C00L K0AA C00T 45.46(9) . . ?
C00L K0AA C017 160.43(9) . . ?
C00N K0AA C00C 45.30(9) . . ?
C00N K0AA C00F 45.27(9) . . ?
C00N K0AA C00K 152.39(10) . . ?
C00N K0AA C00L 27.80(9) . . ?
C00N K0AA C00R 157.09(9) . . ?
C00N K0AA C00T 27.52(9) . . ?
C00N K0AA C017 161.19(10) . . ?
C00T K0AA C00C 27.42(9) . . ?
C00T K0AA C00F 45.10(8) . . ?
C00T K0AA C00K 172.87(9) . . ?
C00T K0AA C00R 148.34(9) . . ?
C00T K0AA C017 134.50(9) . . ?
C01G K0AA C00C 114.77(9) . . ?
C01G K0AA C00F 113.26(9) . . ?
C01G K0AA C00K 44.84(9) . . ?
C01G K0AA C00L 134.98(9) . . ?
C01G K0AA C00N 158.20(9) . . ?
C01G K0AA C00R 44.30(9) . . ?
C01G K0AA C00T 138.46(10) . . ?
C01G K0AA C014 27.94(10) . . ?
C01G K0AA C017 27.37(9) . . ?
C014 K0AA C00C 131.92(9) . . ?
C014 K0AA C00F 117.10(9) . . ?
C014 K0AA C00K 27.19(9) . . ?
C014 K0AA C00L 125.97(9) . . ?
C014 K0AA C00N 152.73(9) . . ?
C014 K0AA C00R 44.22(9) . . ?
C014 K0AA C00T 159.33(9) . . ?
C014 K0AA C017 45.02(9) . . ?
C017 K0AA C00K 43.99(9) . . ?
C017 K0AA C00R 26.49(9) . . ?
C00G K1 C00I 27.17(9) 1_445 1_445 ?
C00G K1 C8 144.95(9) 1_445 . ?
C00G K1 C9 125.49(9) 1_445 . ?
C00I K1 C8 154.26(10) 1_445 . ?
C00I K1 C9 149.45(9) 1_445 . ?
C00J K1 C00G 27.31(9) 1_445 1_445 ?
C00J K1 C00I 44.97(9) 1_445 1_445 ?
C00J K1 C01E 45.04(9) 1_445 1_445 ?
C00J K1 C8 147.24(9) 1_445 . ?
C00J K1 C9 120.47(9) 1_445 . ?
C00J K1 C12 146.31(10) 1_445 . ?
C00Y K1 C00G 44.86(9) 1_445 1_445 ?
C00Y K1 C00I 44.95(9) 1_445 1_445 ?
C00Y K1 C00J 27.43(9) 1_445 1_445 ?
C00Y K1 C01E 27.43(9) 1_445 1_445 ?
C00Y K1 C8 160.12(9) 1_445 . ?
C00Y K1 C9 138.42(10) 1_445 . ?
C00Y K1 C12 171.37(9) 1_445 . ?
C01E K1 C00G 44.69(9) 1_445 1_445 ?
C01E K1 C00I 27.18(9) 1_445 1_445 ?
C01E K1 C8 167.67(9) 1_445 . ?
C01E K1 C9 165.10(9) 1_445 . ?
C9 K1 C8 26.82(9) . . ?
C10 K1 C00G 101.41(9) . 1_445 ?
C10 K1 C00I 122.42(9) . 1_445 ?
C10 K1 C00J 106.11(9) . 1_445 ?
C10 K1 C00Y 132.23(10) . 1_445 ?
C10 K1 C01E 146.10(9) . 1_445 ?
C10 K1 C8 44.63(9) . . ?
C10 K1 C9 27.39(9) . . ?
C10 K1 C12 45.32(10) . . ?
C11 K1 C00G 101.91(9) . 1_445 ?
C11 K1 C00I 111.87(9) . 1_445 ?
C11 K1 C00J 118.78(10) . 1_445 ?
C11 K1 C00Y 145.42(10) . 1_445 ?
C11 K1 C01E 138.87(9) . 1_445 ?
C11 K1 C8 44.87(9) . . ?
C11 K1 C9 45.35(9) . . ?
C11 K1 C10 27.96(10) . . ?
C11 K1 C12 27.54(9) . . ?
C12 K1 C00G 126.68(9) . 1_445 ?
C12 K1 C00I 127.26(10) . 1_445 ?
C12 K1 C01E 147.86(10) . 1_445 ?
C12 K1 C8 27.13(9) . . ?
C12 K1 C9 44.86(9) . . ?
C00G K3 C00K 152.70(9) . . ?
C00G K3 C00R 145.30(8) . . ?
C00I K3 C00G 27.26(9) . . ?
C00I K3 C00J 45.20(9) . . ?
C00I K3 C00K 125.97(9) . . ?
C00I K3 C00R 128.75(9) . . ?
C00I K3 C017 150.33(9) . . ?
C00J K3 C00G 26.95(9) . . ?
C00J K3 C00K 145.82(9) . . ?
C00J K3 C00R 124.25(9) . . ?
C00K K3 C00R 26.49(9) . . ?
C00Y K3 C00G 45.05(9) . . ?
C00Y K3 C00I 46.10(9) . . ?
C00Y K3 C00J 27.49(9) . . ?
C00Y K3 C00K 118.74(9) . . ?
C00Y K3 C00R 100.77(9) . . ?
C00Y K3 C014 144.52(9) . . ?
C00Y K3 C017 108.69(10) . . ?
C01E K3 C00G 45.36(9) . . ?
C01E K3 C00I 28.12(9) . . ?
C01E K3 C00J 45.73(9) . . ?
C01E K3 C00K 108.85(9) . . ?
C01E K3 C00R 102.79(9) . . ?
C01E K3 C00Y 28.46(10) . . ?
C01E K3 C01G 147.56(10) . . ?
C01E K3 C014 134.58(10) . . ?
C01E K3 C017 122.21(10) . . ?
C01G K3 C00G 162.27(10) . . ?
C01G K3 C00I 170.46(10) . . ?
C01G K3 C00J 142.57(10) . . ?
C01G K3 C00K 44.71(9) . . ?
C01G K3 C00R 44.85(9) . . ?
C01G K3 C00Y 136.22(10) . . ?
C01G K3 C014 27.76(10) . . ?
C01G K3 C017 27.91(9) . . ?
C014 K3 C00G 165.52(10) . . ?
C014 K3 C00I 143.32(10) . . ?
C014 K3 C00J 167.37(10) . . ?
C014 K3 C00K 26.97(9) . . ?
C014 K3 C00R 44.46(9) . . ?
C014 K3 C017 45.46(9) . . ?
C017 K3 C00G 148.99(9) . . ?
C017 K3 C00J 122.05(9) . . ?
C017 K3 C00K 44.45(9) . . ?
C017 K3 C00R 27.08(9) . . ?
C6 P1 C13 102.54(16) . . ?
C6 P1 C19 100.88(17) . . ?
C19 P1 C13 101.94(17) . . ?
C00M P05 C00A 103.41(15) . . ?
C00M P05 C009 100.31(14) . . ?
C009 P05 C00A 102.10(15) . . ?
C00O P06 C00W 101.28(15) . . ?
C00U P06 C00O 103.46(16) . . ?
C00U P06 C00W 102.03(16) . . ?
C01O P008 C018 102.66(16) . . ?
C01O P008 C027 101.72(17) . . ?
C027 P008 C018 104.84(17) . . ?
C00B C00A P05 118.2(2) . . ?
C01A C00A P05 122.8(2) . . ?
C01A C00A C00B 119.0(3) . . ?
C00A C00B C021 120.0(3) . . ?
C010 C00B C00A 118.5(3) . . ?
C010 C00B C021 121.5(3) . . ?
K0AA C00C K00 131.71(11) . . ?
C00F C00C K00 78.46(18) . . ?
C00F C00C K0AA 76.26(17) . . ?
C00F C00C C00Z 126.4(3) . . ?
C00T C00C K00 74.11(18) . . ?
C00T C00C K0AA 75.31(18) . . ?
C00T C00C C00F 107.5(3) . . ?
C00T C00C C00Z 126.1(3) . . ?
C00Z C00C K00 112.9(2) . . ?
C00Z C00C K0AA 115.3(2) . . ?
C00W C00E C00S 122.5(3) . . ?
C019 C00E C00S 119.0(3) . . ?
C019 C00E C00W 118.4(3) . . ?
K0AA C00F K00 129.71(11) . . ?
C00C C00F K00 74.67(18) . . ?
C00C C00F K0AA 76.27(17) . . ?
C00C C00F C00S 126.5(3) . . ?
C00L C00F K00 76.40(18) . . ?
C00L C00F K0AA 75.00(17) . . ?
C00L C00F C00C 108.3(3) . . ?
C00L C00F C00S 125.1(3) . . ?
C00S C00F K00 118.85(19) . . ?
C00S C00F K0AA 111.43(19) . . ?
K1 C00G K3 127.59(11) 1_665 . ?
C00I C00G K1 76.87(18) . 1_665 ?
C00I C00G K3 72.60(19) . . ?
C00I C00G C00Q 126.7(3) . . ?
C00J C00G K1 75.19(18) . 1_665 ?
C00J C00G K3 75.46(19) . . ?
C00J C00G C00I 108.4(3) . . ?
C00J C00G C00Q 124.9(3) . . ?
C00Q C00G K1 114.3(2) . 1_665 ?
C00Q C00G K3 118.1(2) . . ?
C01B C00H H00H 119.6 . . ?
C009 C00H H00H 119.6 . . ?
C009 C00H C01B 120.8(3) . . ?
K3 C00I K1 130.97(12) . 1_665 ?
C00G C00I K1 75.96(18) . 1_665 ?
C00G C00I K3 80.14(19) . . ?
C00G C00I C022 127.0(3) . . ?
C01E C00I K1 75.29(18) . 1_665 ?
C01E C00I K3 72.08(19) . . ?
C01E C00I C00G 107.5(3) . . ?
C01E C00I C022 125.5(3) . . ?
C022 C00I K1 115.5(2) . 1_665 ?
C022 C00I K3 113.1(2) . . ?
K1 C00J K3 129.82(12) 1_665 . ?
C00G C00J K1 77.50(19) . 1_665 ?
C00G C00J K3 77.59(18) . . ?
C00G C00J C01F 127.1(3) . . ?
C00Y C00J K1 75.87(19) . 1_665 ?
C00Y C00J K3 71.37(18) . . ?
C00Y C00J C00G 107.7(3) . . ?
C00Y C00J C01F 125.2(3) . . ?
C01F C00J K1 113.2(2) . 1_665 ?
C01F C00J K3 116.6(2) . . ?
K0AA C00K K3 126.94(11) . . ?
C00R C00K K0AA 80.05(19) . . ?
C00R C00K K3 77.1(2) . . ?
C00R C00K C02F 125.8(3) . . ?
C00R C00K C014 108.4(3) . . ?
C02F C00K K0AA 114.4(2) . . ?
C02F C00K K3 117.9(2) . . ?
C014 C00K K0AA 71.04(19) . . ?
C014 C00K K3 71.96(19) . . ?
C014 C00K C02F 125.8(3) . . ?
K0AA C00L K00 131.30(11) . . ?
C00F C00L K00 76.97(18) . . ?
C00F C00L K0AA 77.47(18) . . ?
C00F C00L C00N 107.6(3) . . ?
C00F C00L C020 126.4(3) . . ?
C00N C00L K00 73.31(18) . . ?
C00N C00L K0AA 75.96(18) . . ?
C00N C00L C020 125.9(3) . . ?
C020 C00L K00 117.7(2) . . ?
C020 C00L K0AA 110.8(2) . . ?
C00P C00M P05 124.7(3) . . ?
C02L C00M P05 116.5(3) . . ?
C02L C00M C00P 118.7(3) . . ?
K0AA C00N K00 135.01(12) . . ?
C00L C00N K00 79.62(18) . . ?
C00L C00N K0AA 76.24(19) . . ?
C00L C00N C01Q 126.4(3) . . ?
C00T C00N K00 75.59(18) . . ?
C00T C00N K0AA 76.64(19) . . ?
C00T C00N C00L 108.0(3) . . ?
C00T C00N C01Q 125.3(3) . . ?
C01Q C00N K00 116.0(2) . . ?
C01Q C00N K0AA 108.9(2) . . ?
C01M C00O P06 124.1(3) . . ?
C01M C00O C01U 117.9(3) . . ?
C01U C00O P06 117.8(3) . . ?
C00M C00P H00P 119.8 . . ?
C016 C00P C00M 120.4(3) . . ?
C016 C00P H00P 119.8 . . ?
C00G C00Q H00A 108.3 . . ?
C00G C00Q H00B 108.3 . . ?
C00G C00Q C012 115.8(3) . . ?
H00A C00Q H00B 107.4 . . ?
C012 C00Q H00A 108.3 . . ?
C012 C00Q H00B 108.3 . . ?
K3 C00R K0AA 123.75(10) . . ?
C00K C00R K0AA 73.66(18) . . ?
C00K C00R K3 76.44(19) . . ?
C00K C00R C017 107.8(3) . . ?
C00K C00R C021 123.9(3) . . ?
C017 C00R K0AA 73.48(18) . . ?
C017 C00R K3 72.00(19) . . ?
C017 C00R C021 127.3(3) . . ?
C021 C00R K0AA 127.8(2) . . ?
C021 C00R K3 108.5(2) . . ?
C00E C00S H00C 108.7 . . ?
C00E C00S H00D 108.7 . . ?
C00F C00S C00E 114.4(3) . . ?
C00F C00S H00C 108.7 . . ?
C00F C00S H00D 108.7 . . ?
H00C C00S H00D 107.6 . . ?
K0AA C00T K00 135.43(11) . . ?
C00C C00T K00 78.70(18) . . ?
C00C C00T K0AA 77.28(18) . . ?
C00C C00T C01Z 125.7(3) . . ?
C00N C00T K00 77.09(18) . . ?
C00N C00T K0AA 75.84(19) . . ?
C00N C00T C00C 108.6(3) . . ?
C00N C00T C01Z 125.7(3) . . ?
C01Z C00T K00 110.4(2) . . ?
C01Z C00T K0AA 114.1(2) . . ?
C01P C00U P06 124.7(3) . . ?
C01P C00U C01R 118.8(3) . . ?
C01R C00U P06 116.3(3) . . ?
C01Y C00V H00V 119.8 . . ?
C01Y C00V C009 120.3(3) . . ?
C009 C00V H00V 119.8 . . ?
C00E C00W P06 118.8(2) . . ?
C00E C00W C01W 119.5(3) . . ?
C01W C00W P06 121.7(3) . . ?
K3 C00Y K1 135.74(12) . 1_665 ?
C00J C00Y K1 76.70(19) . 1_665 ?
C00J C00Y K3 81.14(18) . . ?
C00J C00Y C01E 108.2(3) . . ?
C00J C00Y C025 125.7(3) . . ?
C01E C00Y K1 77.19(19) . 1_665 ?
C01E C00Y K3 74.07(18) . . ?
C01E C00Y C025 126.2(3) . . ?
C025 C00Y K1 112.6(2) . 1_665 ?
C025 C00Y K3 111.5(2) . . ?
C00C C00Z H00E 108.7 . . ?
C00C C00Z H00F 108.7 . . ?
C00C C00Z C02O 114.4(3) . . ?
H00E C00Z H00F 107.6 . . ?
C02O C00Z H00E 108.7 . . ?
C02O C00Z H00F 108.7 . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C7 118.6(3) . . ?
C6 C1 C7 123.0(3) . . ?
C00A C01A H01A 119.4 . . ?
C01N C01A C00A 121.3(3) . . ?
C01N C01A H01A 119.4 . . ?
C00H C01B H01B 119.9 . . ?
C01S C01B C00H 120.2(4) . . ?
C01S C01B H01B 119.9 . . ?
C01N C01C H01C 120.5 . . ?
C01N C01C C010 119.0(3) . . ?
C010 C01C H01C 120.5 . . ?
K3 C01E K1 136.72(12) . 1_665 ?
C00I C01E K1 77.53(19) . 1_665 ?
C00I C01E K3 79.80(18) . . ?
C00I C01E C00Y 108.2(3) . . ?
C00I C01E C01X 125.8(3) . . ?
C00Y C01E K1 75.38(18) . 1_665 ?
C00Y C01E K3 77.47(18) . . ?
C00Y C01E C01X 126.0(3) . . ?
C01X C01E K1 114.1(2) . 1_665 ?
C01X C01E K3 109.1(2) . . ?
C00J C01F H01D 108.7 . . ?
C00J C01F H01E 108.7 . . ?
C00J C01F C02M 114.0(3) . . ?
H01D C01F H01E 107.6 . . ?
C02M C01F H01D 108.7 . . ?
C02M C01F H01E 108.7 . . ?
K3 C01G K0AA 141.87(12) . . ?
C02W C01G K0AA 112.4(2) . . ?
C02W C01G K3 105.5(2) . . ?
C014 C01G K0AA 76.7(2) . . ?
C014 C01G K3 78.5(2) . . ?
C014 C01G C02W 124.2(3) . . ?
C014 C01G C017 108.4(3) . . ?
C017 C01G K0AA 82.2(2) . . ?
C017 C01G K3 78.78(19) . . ?
C017 C01G C02W 127.1(3) . . ?
C01T C01L H01L 120.0 . . ?
C01T C01L C01W 120.1(3) . . ?
C01W C01L H01L 120.0 . . ?
C00O C01M H01M 119.5 . . ?
C029 C01M C00O 121.0(3) . . ?
C029 C01M H01M 119.5 . . ?
C01A C01N H01N 119.9 . . ?
C01C C01N C01A 120.2(3) . . ?
C01C C01N H01N 119.9 . . ?
C02D C01O P008 124.5(3) . . ?
C02D C01O C02Z 118.2(3) . . ?
C02Z C01O P008 117.2(3) . . ?
C00U C01P H01P 119.9 . . ?
C02K C01P C00U 120.2(4) . . ?
C02K C01P H01P 119.9 . . ?
C00N C01Q H01F 108.9 . . ?
C00N C01Q H01G 108.9 . . ?
C00N C01Q C02A 113.4(3) . . ?
H01F C01Q H01G 107.7 . . ?
C02A C01Q H01F 108.9 . . ?
C02A C01Q H01G 108.9 . . ?
C00U C01R H01R 119.6 . . ?
C02E C01R C00U 120.7(4) . . ?
C02E C01R H01R 119.6 . . ?
C01B C01S H01S 120.3 . . ?
C01Y C01S C01B 119.5(3) . . ?
C01Y C01S H01S 120.3 . . ?
C01L C01T H01T 120.3 . . ?
C01L C01T C019 119.4(3) . . ?
C019 C01T H01T 120.3 . . ?
C00O C01U H01U 119.6 . . ?
C01V C01U C00O 120.9(3) . . ?
C01V C01U H01U 119.6 . . ?
C01U C01V H01V 119.8 . . ?
C023 C01V C01U 120.4(4) . . ?
C023 C01V H01V 119.8 . . ?
C00W C01W H01W 119.6 . . ?
C01L C01W C00W 120.8(3) . . ?
C01L C01W H01W 119.6 . . ?
C01E C01X H01H 108.4 . . ?
C01E C01X H01I 108.4 . . ?
H01H C01X H01I 107.5 . . ?
C038 C01X C01E 115.4(3) . . ?
C038 C01X H01H 108.4 . . ?
C038 C01X H01I 108.4 . . ?
C00V C01Y H01Y 119.7 . . ?
C01S C01Y C00V 120.5(3) . . ?
C01S C01Y H01Y 119.7 . . ?
C00T C01Z H01J 108.8 . . ?
C00T C01Z H01K 108.8 . . ?
C00T C01Z C03C 113.9(3) . . ?
H01J C01Z H01K 107.7 . . ?
C03C C01Z H01J 108.8 . . ?
C03C C01Z H01K 108.8 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
C01Q C02A H02A 109.5 . . ?
C01Q C02A H02B 109.5 . . ?
C01Q C02A H02C 109.5 . . ?
H02A C02A H02B 109.5 . . ?
H02A C02A H02C 109.5 . . ?
H02B C02A H02C 109.5 . . ?
C02I C02B H02D 120.1 . . ?
C02I C02B C02V 119.9(3) . . ?
C02V C02B H02D 120.1 . . ?
C01O C02D H02E 119.7 . . ?
C01O C02D C037 120.6(4) . . ?
C037 C02D H02E 119.7 . . ?
C01R C02E H02F 120.1 . . ?
C01R C02E C030 119.9(4) . . ?
C030 C02E H02F 120.1 . . ?
C00K C02F H02G 108.6 . . ?
C00K C02F H02H 108.6 . . ?
C00K C02F C02G 114.6(3) . . ?
H02G C02F H02H 107.6 . . ?
C02G C02F H02G 108.6 . . ?
C02G C02F H02H 108.6 . . ?
C02F C02G H02I 109.5 . . ?
C02F C02G H02J 109.5 . . ?
C02F C02G H02K 109.5 . . ?
H02I C02G H02J 109.5 . . ?
H02I C02G H02K 109.5 . . ?
H02J C02G H02K 109.5 . . ?
C02B C02I H02L 120.2 . . ?
C028 C02I C02B 119.6(3) . . ?
C028 C02I H02L 120.2 . . ?
C01P C02K H02M 119.9 . . ?
C030 C02K C01P 120.2(4) . . ?
C030 C02K H02M 119.9 . . ?
C00M C02L H02N 119.7 . . ?
C00M C02L C03F 120.5(4) . . ?
C03F C02L H02N 119.7 . . ?
C01F C02M H02O 109.5 . . ?
C01F C02M H02P 109.5 . . ?
C01F C02M H02Q 109.5 . . ?
H02O C02M H02P 109.5 . . ?
H02O C02M H02Q 109.5 . . ?
H02P C02M H02Q 109.5 . . ?
C00Z C02O H02R 109.5 . . ?
C00Z C02O H02S 109.5 . . ?
C00Z C02O H02T 109.5 . . ?
H02R C02O H02S 109.5 . . ?
H02R C02O H02T 109.5 . . ?
H02S C02O H02T 109.5 . . ?
C03F C02P H02U 120.0 . . ?
C03F C02P C016 120.0(3) . . ?
C016 C02P H02U 120.0 . . ?
H02V C02U H02W 107.6 . . ?
C03K C02U H02V 108.7 . . ?
C03K C02U H02W 108.7 . . ?
C017 C02U H02V 108.7 . . ?
C017 C02U H02W 108.7 . . ?
C017 C02U C03K 114.3(3) . . ?
C02B C02V H02X 119.3 . . ?
C02B C02V C018 121.3(3) . . ?
C018 C02V H02X 119.3 . . ?
C01G C02W H02Y 108.9 . . ?
C01G C02W H 108.9 . . ?
C01G C02W C03D 113.3(3) . . ?
H02Y C02W H 107.7 . . ?
C03D C02W H02Y 108.9 . . ?
C03D C02W H 108.9 . . ?
C03L C02Y H02Z 120.2 . . ?
C027 C02Y H02Z 120.2 . . ?
C027 C02Y C03L 119.6(4) . . ?
C01O C02Z H02 119.8 . . ?
C03I C02Z C01O 120.5(4) . . ?
C03I C02Z H02 119.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C01Z C03C H03A 109.5 . . ?
C01Z C03C H03B 109.5 . . ?
C01Z C03C H03C 109.5 . . ?
H03A C03C H03B 109.5 . . ?
H03A C03C H03C 109.5 . . ?
H03B C03C H03C 109.5 . . ?
C02W C03D H03D 109.5 . . ?
C02W C03D H03E 109.5 . . ?
C02W C03D H03F 109.5 . . ?
H03D C03D H03E 109.5 . . ?
H03D C03D H03F 109.5 . . ?
H03E C03D H03F 109.5 . . ?
C03G C03E H03G 119.9 . . ?
C03G C03E C033 120.2(4) . . ?
C033 C03E H03G 119.9 . . ?
C02L C03F H03H 119.9 . . ?
C02P C03F C02L 120.2(4) . . ?
C02P C03F H03H 119.9 . . ?
C03E C03G H03I 119.7 . . ?
C03E C03G C03L 120.5(4) . . ?
C03L C03G H03I 119.7 . . ?
H03J C03H H03K 107.4 . . ?
C03Q C03H H03J 108.2 . . ?
C03Q C03H H03K 108.2 . . ?
C03Q C03H C014 116.2(4) . . ?
C014 C03H H03J 108.2 . . ?
C014 C03H H03K 108.2 . . ?
C02Z C03I H03L 119.6 . . ?
C03M C03I C02Z 120.8(4) . . ?
C03M C03I H03L 119.6 . . ?
C02U C03K H03M 109.5 . . ?
C02U C03K H03N 109.5 . . ?
C02U C03K H03O 109.5 . . ?
H03M C03K H03N 109.5 . . ?
H03M C03K H03O 109.5 . . ?
H03N C03K H03O 109.5 . . ?
C02Y C03L H03P 120.1 . . ?
C03G C03L C02Y 119.8(5) . . ?
C03G C03L H03P 120.1 . . ?
C03I C03M H03Q 120.3 . . ?
C03I C03M C037 119.5(4) . . ?
C037 C03M H03Q 120.3 . . ?
H03R C03O H03S 109.5 . . ?
H03R C03O H03T 109.5 . . ?
H03S C03O H03T 109.5 . . ?
C020 C03O H03R 109.5 . . ?
C020 C03O H03S 109.5 . . ?
C020 C03O H03T 109.5 . . ?
C03H C03Q H03U 109.5 . . ?
C03H C03Q H03V 109.5 . . ?
C03H C03Q H03W 109.5 . . ?
H03U C03Q H03V 109.5 . . ?
H03U C03Q H03W 109.5 . . ?
H03V C03Q H03W 109.5 . . ?
H03X C03R H03Y 109.5 . . ?
H03X C03R HA 109.5 . . ?
H03Y C03R HA 109.5 . . ?
C022 C03R H03X 109.5 . . ?
C022 C03R H03Y 109.5 . . ?
C022 C03R HA 109.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 P1 119.5(3) . . ?
C1 C6 C5 119.3(3) . . ?
C5 C6 P1 121.2(3) . . ?
C1 C7 H7A 108.3 . . ?
C1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C1 115.8(3) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
K00 C8 K1 130.84(11) . . ?
C7 C8 K00 111.7(2) . . ?
C7 C8 K1 117.3(2) . . ?
C9 C8 K00 77.81(19) . . ?
C9 C8 K1 75.81(18) . . ?
C9 C8 C7 126.9(3) . . ?
C9 C8 C12 108.7(3) . . ?
C12 C8 K00 76.1(2) . . ?
C12 C8 K1 74.21(19) . . ?
C12 C8 C7 124.4(3) . . ?
C00H C009 P05 124.7(3) . . ?
C00H C009 C00V 118.6(3) . . ?
C00V C009 P05 116.7(3) . . ?
K00 C9 K1 130.19(11) . . ?
C8 C9 K00 75.00(19) . . ?
C8 C9 K1 77.36(18) . . ?
C8 C9 C10 107.5(3) . . ?
C8 C9 C31 126.7(3) . . ?
C10 C9 K00 76.63(18) . . ?
C10 C9 K1 73.31(18) . . ?
C10 C9 C31 125.9(3) . . ?
C31 C9 K00 114.1(2) . . ?
C31 C9 K1 115.7(2) . . ?
C00B C010 C01C 122.0(3) . . ?
C00B C010 H010 119.0 . . ?
C01C C010 H010 119.0 . . ?
K1 C10 K00 133.19(12) . . ?
C9 C10 K00 76.20(18) . . ?
C9 C10 K1 79.30(18) . . ?
C9 C10 C11 108.1(3) . . ?
C9 C10 C29 126.4(3) . . ?
C11 C10 K00 75.62(19) . . ?
C11 C10 K1 75.05(19) . . ?
C11 C10 C29 125.4(3) . . ?
C29 C10 K00 112.8(2) . . ?
C29 C10 K1 113.9(2) . . ?
K1 C11 K00 135.18(12) . . ?
C10 C11 K00 77.10(19) . . ?
C10 C11 K1 76.99(19) . . ?
C10 C11 C27 127.1(3) . . ?
C12 C11 K00 75.4(2) . . ?
C12 C11 K1 78.8(2) . . ?
C12 C11 C10 108.0(3) . . ?
C12 C11 C27 124.7(3) . . ?
C27 C11 K00 116.9(2) . . ?
C27 C11 K1 107.9(2) . . ?
C018 C012 C00Q 122.8(3) . . ?
C028 C012 C00Q 118.4(3) . . ?
C028 C012 C018 118.7(3) . . ?
K00 C12 K1 133.41(13) . . ?
C8 C12 K00 76.4(2) . . ?
C8 C12 K1 78.7(2) . . ?
C8 C12 C25 126.4(3) . . ?
C11 C12 K00 77.4(2) . . ?
C11 C12 K1 73.7(2) . . ?
C11 C12 C8 107.7(3) . . ?
C11 C12 C25 125.8(3) . . ?
C25 C12 K00 110.3(3) . . ?
C25 C12 K1 116.2(3) . . ?
C14 C13 P1 124.4(3) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 P1 117.9(3) . . ?
K0AA C014 K3 137.78(12) . . ?
C00K C014 K0AA 81.8(2) . . ?
C00K C014 K3 81.1(2) . . ?
C00K C014 C03H 125.5(3) . . ?
C01G C014 K0AA 75.4(2) . . ?
C01G C014 K3 73.74(19) . . ?
C01G C014 C00K 107.9(3) . . ?
C01G C014 C03H 126.5(3) . . ?
C03H C014 K0AA 112.4(2) . . ?
C03H C014 K3 109.0(2) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C00P C016 H016 120.0 . . ?
C02P C016 C00P 120.1(3) . . ?
C02P C016 H016 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
K3 C017 K0AA 131.22(12) . . ?
C00R C017 K0AA 80.03(19) . . ?
C00R C017 K3 80.93(19) . . ?
C00R C017 C02U 127.2(3) . . ?
C01G C017 K0AA 70.44(19) . . ?
C01G C017 K3 73.3(2) . . ?
C01G C017 C00R 107.5(3) . . ?
C01G C017 C02U 125.3(3) . . ?
C02U C017 K0AA 117.1(2) . . ?
C02U C017 K3 110.2(2) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C02V C018 P008 122.0(3) . . ?
C02V C018 C012 118.7(3) . . ?
C012 C018 P008 119.2(2) . . ?
C00E C019 H019 119.2 . . ?
C01T C019 C00E 121.7(3) . . ?
C01T C019 H019 119.2 . . ?
C20 C19 P1 117.1(3) . . ?
C24 C19 P1 124.5(3) . . ?
C24 C19 C20 118.4(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C00L C020 H0AA 108.2 . . ?
C00L C020 HB 108.2 . . ?
C03O C020 C00L 116.3(3) . . ?
C03O C020 H0AA 108.2 . . ?
C03O C020 HB 108.2 . . ?
H0AA C020 HB 107.4 . . ?
C00B C021 H1AA 107.0 . . ?
C00B C021 HC 107.0 . . ?
C00R C021 C00B 121.4(3) . . ?
C00R C021 H1AA 107.0 . . ?
C00R C021 HC 107.0 . . ?
H1AA C021 HC 106.7 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C00I C022 C03R 114.9(3) . . ?
C00I C022 H2AA 108.5 . . ?
C00I C022 HD 108.5 . . ?
C03R C022 H2AA 108.5 . . ?
C03R C022 HD 108.5 . . ?
H2AA C022 HD 107.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C01V C023 H023 120.2 . . ?
C01V C023 C029 119.5(3) . . ?
C029 C023 H023 120.2 . . ?
C19 C24 C23 120.6(4) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C00Y C025 H3AA 108.5 . . ?
C00Y C025 HE 108.5 . . ?
H3AA C025 HE 107.5 . . ?
C036 C025 C00Y 115.0(3) . . ?
C036 C025 H3AA 108.5 . . ?
C036 C025 HE 108.5 . . ?
C12 C25 H25A 107.9 . . ?
C12 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 C12 117.5(4) . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 108.2 . . ?
C11 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C11 116.2(3) . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C02Y C027 P008 124.9(3) . . ?
C02Y C027 C033 119.0(4) . . ?
C033 C027 P008 116.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C02I C028 C012 121.8(3) . . ?
C02I C028 H028 119.1 . . ?
C012 C028 H028 119.1 . . ?
C01M C029 C023 120.3(4) . . ?
C01M C029 H029 119.9 . . ?
C023 C029 H029 119.9 . . ?
C10 C29 H29A 108.6 . . ?
C10 C29 H29B 108.6 . . ?
C10 C29 C30 114.7(3) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C02E C030 H030 119.9 . . ?
C02K C030 C02E 120.1(4) . . ?
C02K C030 H030 119.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C31 H31A 108.5 . . ?
C9 C31 H31B 108.5 . . ?
C9 C31 C32 115.1(3) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C03E C033 C027 120.8(4) . . ?
C03E C033 H033 119.6 . . ?
C027 C033 H033 119.6 . . ?
C025 C036 H03Z 109.5 . . ?
C025 C036 HF 109.5 . . ?
C025 C036 HG 109.5 . . ?
H03Z C036 HF 109.5 . . ?
H03Z C036 HG 109.5 . . ?
HF C036 HG 109.5 . . ?
C02D C037 H037 119.8 . . ?
C03M C037 C02D 120.3(4) . . ?
C03M C037 H037 119.8 . . ?
C01X C038 H03 109.5 . . ?
C01X C038 HH 109.5 . . ?
C01X C038 HI 109.5 . . ?
H03 C038 HH 109.5 . . ?
H03 C038 HI 109.5 . . ?
HH C038 HI 109.5 . . ?

_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_1393
_database_code_depnum_ccdc_archive 'CCDC 1860876'
loop_
_audit_author_name
_audit_author_address
'Jianhao Yin'
;Peking University
China
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C96 H108 Cr3 N6 P3'
_chemical_formula_sum            'C96 H108 Cr3 N6 P3'
_chemical_formula_weight         1594.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr Cl C H P N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

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

_cell_length_a                   26.5505(5)
_cell_length_b                   17.7159(2)
_cell_length_c                   41.6344(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.826(2)
_cell_angle_gamma                90.00
_cell_volume                     19559.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    48555
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.5680
_cell_measurement_theta_min      3.6080
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43463
_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_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            117360
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.53
_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 0.995
_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    -57.00 -10.64   0.38    3.50    --  -15.70  77.00  60.00  122
  2  ω    -21.00  23.08   0.38    3.50    --  -15.70 -82.00 -90.00  116
  3  ω    -42.00  66.30   0.38    3.50    --  -15.70  57.00 -90.00  285
  4  ω    -26.00  54.18   0.38    3.50    --   15.80 -82.00 150.00  211
  5  ω    -12.00 101.24   0.38    3.50    --   15.80  57.00  30.00  298
  6  ω    -33.24  61.00   0.38    3.50    --   15.80 -82.00-180.00  248
  7  ω    -74.00  19.86   0.38    3.50    --   15.80 -57.00  90.00  247
;
_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      -0.0000435000
_diffrn_orient_matrix_UB_12      -0.0017376000
_diffrn_orient_matrix_UB_13      0.0170118000
_diffrn_orient_matrix_UB_21      -0.0234390000
_diffrn_orient_matrix_UB_22      -0.0192883000
_diffrn_orient_matrix_UB_23      -0.0011204000
_diffrn_orient_matrix_UB_31      0.0129066000
_diffrn_orient_matrix_UB_32      -0.0350449000
_diffrn_orient_matrix_UB_33      -0.0002251000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                16294
_reflns_number_total             22324
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_threshold_expression     >2sigma(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         22324
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1188P)²+36.8533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2090
_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. Restrained distances
 C13-C14
 1.38 with sigma of 0.005
 C16-C17
 1.38 with sigma of 0.02
 C15-C14
 1.38 with sigma of 0.005
 C17-C15
 2.38 with sigma of 0.005
3. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C62) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B),
 C39(H39A,H39B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,H63B),
  C71(H71A,H71B), C89(H89A,H89B), C91(H91A,H91B), C93(H93A,H93B), C95(H95A,H95B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C34(H34), C35(H35),
  C36(H36), C37(H37), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C66(H66), C67(H67), C68(H68),
  C69(H69), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,
 H64B,H64C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C94(H94A,H94B,H94C),
 C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cr1 Cr 0.380627(19) 0.79090(3) 0.346437(11) 0.02753(13) Uani 1 d . . . .
Cr2 Cr 0.473622(19) 0.56930(3) 0.383391(11) 0.02859(13) Uani 1 d . . . .
Cr3 Cr 0.36282(2) 0.38750(3) 0.329979(12) 0.03054(13) Uani 1 d . . . .
P1 P 0.30517(3) 0.76852(5) 0.36987(2) 0.0361(2) Uani 1 d . . . .
P2 P 0.53516(3) 0.57051(4) 0.34482(2) 0.03049(18) Uani 1 d . . . .
P3 P 0.35937(3) 0.27095(4) 0.35876(2) 0.03415(19) Uani 1 d . . . .
N1 N 0.36083(11) 0.74509(15) 0.30778(7) 0.0360(6) Uani 1 d . . . .
N2 N 0.35133(13) 0.72175(19) 0.28303(8) 0.0513(8) Uani 1 d . . . .
N3 N 0.41503(10) 0.70852(13) 0.36137(6) 0.0268(5) Uani 1 d . . . .
N4 N 0.44021(10) 0.65731(13) 0.36903(6) 0.0280(5) Uani 1 d . . . .
N5 N 0.43280(10) 0.50158(14) 0.36314(6) 0.0301(5) Uani 1 d . . . .
N6 N 0.40623(10) 0.45271(14) 0.35345(6) 0.0321(6) Uani 1 d . . . .
C1 C 0.30236(15) 0.8196(2) 0.40804(9) 0.0457(8) Uani 1 d . . . .
C2 C 0.29361(18) 0.7827(3) 0.43705(10) 0.0610(11) Uani 1 d . . . .
H2 H 0.2870 0.7311 0.4369 0.073 Uiso 1 calc . . R .
C3 C 0.2946(3) 0.8208(3) 0.46545(13) 0.0862(18) Uani 1 d . . . .
H3 H 0.2898 0.7950 0.4845 0.103 Uiso 1 calc . . R .
C4 C 0.3026(3) 0.8976(4) 0.46605(14) 0.100(2) Uani 1 d . . . .
H4 H 0.3024 0.9239 0.4854 0.120 Uiso 1 calc . . R .
C5 C 0.3109(2) 0.9353(3) 0.43766(13) 0.0768(16) Uani 1 d . . . .
H5 H 0.3155 0.9873 0.4381 0.092 Uiso 1 calc . . R .
C6 C 0.31246(17) 0.8970(2) 0.40862(10) 0.0528(10) Uani 1 d . . . .
C7 C 0.32654(15) 0.9396(2) 0.37897(10) 0.0474(9) Uani 1 d . . . .
H7A H 0.2973 0.9413 0.3641 0.057 Uiso 1 calc . . R .
H7B H 0.3345 0.9912 0.3852 0.057 Uiso 1 calc . . R .
C8 C 0.37002(12) 0.90830(17) 0.36150(8) 0.0328(7) Uani 1 d . . . .
C9 C 0.37246(13) 0.90523(17) 0.32723(8) 0.0336(7) Uani 1 d . . . .
C10 C 0.42092(13) 0.87719(17) 0.32019(8) 0.0336(7) Uani 1 d . . . .
C11 C 0.44820(12) 0.86298(16) 0.34958(8) 0.0332(7) Uani 1 d . . . .
C12 C 0.41715(13) 0.88209(16) 0.37548(8) 0.0333(7) Uani 1 d . . . .
C13 C 0.24812(14) 0.8006(2) 0.34685(11) 0.0594(12) Uani 1 d . . D .
C14 C 0.21237(19) 0.8490(3) 0.35799(16) 0.0956(17) Uani 1 d . . D U
H14 H 0.2161 0.8691 0.3786 0.115 Uiso 1 calc . . R .
C15 C 0.1701(2) 0.8678(4) 0.33791(18) 0.113(2) Uani 1 d . . D U
H15 H 0.1453 0.9004 0.3447 0.135 Uiso 1 calc . . R .
C16 C 0.1672(3) 0.8353(4) 0.3074(2) 0.114(2) Uani 1 d . . D U
H16 H 0.1397 0.8488 0.2939 0.137 Uiso 1 calc . . R .
C17 C 0.1985(2) 0.7886(4) 0.29606(15) 0.0983(19) Uani 1 d . . D U
H17 H 0.1937 0.7666 0.2758 0.118 Uiso 1 calc . . R .
C18 C 0.2402(2) 0.7734(3) 0.31632(12) 0.0796(15) Uani 1 d . . . U
H18 H 0.2648 0.7420 0.3085 0.095 Uiso 1 calc . . R .
C19 C 0.28313(13) 0.6730(2) 0.37990(8) 0.0401(8) Uani 1 d . . . .
C20 C 0.23245(16) 0.6589(3) 0.38538(11) 0.0596(11) Uani 1 d . . . .
H20 H 0.2093 0.6984 0.3843 0.072 Uiso 1 calc . . R .
C21 C 0.21636(17) 0.5863(3) 0.39238(12) 0.0649(12) Uani 1 d . . . .
H21 H 0.1827 0.5777 0.3964 0.078 Uiso 1 calc . . R .
C22 C 0.24971(17) 0.5276(2) 0.39344(10) 0.0542(10) Uani 1 d . . . .
H22 H 0.2387 0.4791 0.3980 0.065 Uiso 1 calc . . R .
C23 C 0.29985(16) 0.5404(2) 0.38774(9) 0.0475(9) Uani 1 d . . . .
H23 H 0.3227 0.5005 0.3884 0.057 Uiso 1 calc . . R .
C24 C 0.31609(15) 0.6131(2) 0.38095(8) 0.0418(8) Uani 1 d . . . .
H24 H 0.3498 0.6213 0.3771 0.050 Uiso 1 calc . . R .
C25 C 0.43303(16) 0.8812(2) 0.41065(8) 0.0453(9) Uani 1 d . . . .
H25A H 0.4621 0.8485 0.4140 0.054 Uiso 1 calc . . R .
H25B H 0.4059 0.8605 0.4227 0.054 Uiso 1 calc . . R .
C26 C 0.4464(2) 0.9606(3) 0.42362(11) 0.0698(14) Uani 1 d . . . .
H26A H 0.4752 0.9796 0.4131 0.105 Uiso 1 calc . . GR .
H26B H 0.4541 0.9579 0.4464 0.105 Uiso 1 calc . . GR .
H26C H 0.4183 0.9939 0.4195 0.105 Uiso 1 calc . . GR .
C27 C 0.50144(13) 0.8324(2) 0.35325(10) 0.0439(8) Uani 1 d . . . .
H27A H 0.5083 0.8031 0.3343 0.053 Uiso 1 calc . . R .
H27B H 0.5038 0.7987 0.3716 0.053 Uiso 1 calc . . R .
C28 C 0.54146(16) 0.8931(3) 0.35777(15) 0.0724(14) Uani 1 d . . . .
H28A H 0.5409 0.9250 0.3391 0.109 Uiso 1 calc . . GR .
H28B H 0.5740 0.8698 0.3607 0.109 Uiso 1 calc . . GR .
H28C H 0.5348 0.9228 0.3764 0.109 Uiso 1 calc . . GR .
C29 C 0.44100(16) 0.8685(2) 0.28715(9) 0.0467(9) Uani 1 d . . . .
H29A H 0.4642 0.8262 0.2874 0.056 Uiso 1 calc . . R .
H29B H 0.4132 0.8569 0.2720 0.056 Uiso 1 calc . . R .
C30 C 0.4677(2) 0.9376(2) 0.27571(12) 0.0726(15) Uani 1 d . . . .
H30A H 0.4796 0.9285 0.2546 0.109 Uiso 1 calc . . GR .
H30B H 0.4958 0.9489 0.2903 0.109 Uiso 1 calc . . GR .
H30C H 0.4448 0.9796 0.2749 0.109 Uiso 1 calc . . GR .
C31 C 0.33175(15) 0.92972(19) 0.30277(9) 0.0437(8) Uani 1 d . . . .
H31A H 0.3346 0.9000 0.2834 0.052 Uiso 1 calc . . R .
H31B H 0.2991 0.9193 0.3112 0.052 Uiso 1 calc . . R .
C32 C 0.33445(18) 1.0119(2) 0.29431(11) 0.0575(11) Uani 1 d . . . .
H32A H 0.3085 1.0236 0.2782 0.086 Uiso 1 calc . . GR .
H32B H 0.3668 1.0228 0.2862 0.086 Uiso 1 calc . . GR U
H32C H 0.3297 1.0417 0.3132 0.086 Uiso 1 calc . . GR .
C33 C 0.59095(12) 0.62282(18) 0.36035(8) 0.0362(7) Uani 1 d . . . .
C34 C 0.60834(13) 0.68665(19) 0.34505(9) 0.0400(8) Uani 1 d . . . .
H34 H 0.5926 0.7022 0.3257 0.048 Uiso 1 calc . . R .
C35 C 0.64867(15) 0.7274(2) 0.35807(10) 0.0494(9) Uani 1 d . . . .
H35 H 0.6596 0.7703 0.3476 0.059 Uiso 1 calc . . R .
C36 C 0.67269(15) 0.7052(2) 0.38631(11) 0.0560(11) Uani 1 d . . . .
H36 H 0.7004 0.7320 0.3947 0.067 Uiso 1 calc . . R .
C37 C 0.65547(15) 0.6424(2) 0.40234(11) 0.0521(10) Uani 1 d . . . .
H37 H 0.6720 0.6274 0.4215 0.062 Uiso 1 calc . . R .
C38 C 0.61384(14) 0.6015(2) 0.39025(10) 0.0441(8) Uani 1 d . . . .
C39 C 0.59240(15) 0.5397(2) 0.40993(9) 0.0479(9) Uani 1 d . . . .
H39A H 0.6127 0.5352 0.4299 0.058 Uiso 1 calc . . R .
H39B H 0.5951 0.4925 0.3983 0.058 Uiso 1 calc . . R .
C40 C 0.53807(14) 0.55102(18) 0.41795(8) 0.0391(8) Uani 1 d . . . .
C41 C 0.51408(14) 0.62067(18) 0.42610(7) 0.0360(7) Uani 1 d . . . .
C42 C 0.46331(15) 0.6033(2) 0.43377(8) 0.0413(8) Uani 1 d . . . .
C43 C 0.45653(16) 0.5242(2) 0.43110(8) 0.0466(9) Uani 1 d . . . .
C44 C 0.50203(16) 0.49179(19) 0.42081(9) 0.0471(9) Uani 1 d . . . .
C45 C 0.52329(12) 0.60925(16) 0.30412(7) 0.0305(6) Uani 1 d . . . .
C46 C 0.48000(13) 0.65066(17) 0.29632(8) 0.0344(7) Uani 1 d . . . .
H46 H 0.4572 0.6605 0.3120 0.041 Uiso 1 calc . . R .
C47 C 0.47048(15) 0.67751(18) 0.26534(8) 0.0396(8) Uani 1 d . . . .
H47 H 0.4410 0.7041 0.2603 0.047 Uiso 1 calc . . R .
C48 C 0.50476(15) 0.66490(18) 0.24175(8) 0.0411(8) Uani 1 d . . . .
H48 H 0.4985 0.6835 0.2210 0.049 Uiso 1 calc . . R .
C49 C 0.54815(16) 0.62447(19) 0.24938(9) 0.0444(8) Uani 1 d . . . .
H49 H 0.5715 0.6163 0.2338 0.053 Uiso 1 calc . . R .
C50 C 0.55700(14) 0.59617(19) 0.28002(8) 0.0386(7) Uani 1 d . . . .
H50 H 0.5859 0.5679 0.2847 0.046 Uiso 1 calc . . R .
C51 C 0.56145(13) 0.47903(17) 0.33338(8) 0.0358(7) Uani 1 d . . . .
C52 C 0.61283(15) 0.4635(2) 0.33272(10) 0.0498(9) Uani 1 d . . . .
H52 H 0.6363 0.4993 0.3401 0.060 Uiso 1 calc . . R .
C53 C 0.62901(17) 0.3947(2) 0.32106(12) 0.0604(11) Uani 1 d . . . .
H53 H 0.6633 0.3838 0.3214 0.072 Uiso 1 calc . . R .
C54 C 0.59493(18) 0.3429(2) 0.30902(12) 0.0607(11) Uani 1 d . . . .
H54 H 0.6061 0.2979 0.3004 0.073 Uiso 1 calc . . R .
C55 C 0.54383(17) 0.3575(2) 0.30972(10) 0.0513(10) Uani 1 d . . . .
H55 H 0.5207 0.3219 0.3018 0.062 Uiso 1 calc . . R .
C56 C 0.52715(14) 0.42456(18) 0.32213(9) 0.0398(8) Uani 1 d . . . .
H56 H 0.4927 0.4335 0.3230 0.048 Uiso 1 calc . . R .
C57 C 0.53790(14) 0.69729(18) 0.42951(8) 0.0391(8) Uani 1 d . . . .
H57A H 0.5116 0.7353 0.4295 0.047 Uiso 1 calc . . R .
H57B H 0.5582 0.7067 0.4112 0.047 Uiso 1 calc . . R .
C58 C 0.57113(18) 0.7045(2) 0.46053(10) 0.0573(11) Uani 1 d . . . .
H58A H 0.5968 0.6663 0.4609 0.086 Uiso 1 calc . . GR .
H58B H 0.5508 0.6982 0.4788 0.086 Uiso 1 calc . . GR .
H58C H 0.5867 0.7534 0.4614 0.086 Uiso 1 calc . . GR .
C59 C 0.5108(2) 0.4089(2) 0.41410(12) 0.0662(14) Uani 1 d . . . .
H59A H 0.5307 0.4041 0.3953 0.079 Uiso 1 calc . . R .
H59B H 0.4786 0.3844 0.4094 0.079 Uiso 1 calc . . R .
C60 C 0.5382(3) 0.3691(3) 0.44256(18) 0.114(2) Uani 1 d . . . U
H60A H 0.5352 0.3155 0.4399 0.171 Uiso 1 calc . . GR .
H60B H 0.5233 0.3839 0.4622 0.171 Uiso 1 calc . . GR .
H60C H 0.5732 0.3831 0.4435 0.171 Uiso 1 calc . . GR .
C61 C 0.41034(18) 0.4816(3) 0.44080(10) 0.0619(12) Uani 1 d . . . .
H61A H 0.4058 0.4370 0.4275 0.074 Uiso 1 calc . . R .
H61B H 0.3808 0.5133 0.4374 0.074 Uiso 1 calc . . R .
C62 C 0.4157(3) 0.4582(4) 0.47622(14) 0.108(2) Uani 1 d . . . U
H62A H 0.4453 0.4277 0.4797 0.163 Uiso 1 calc . . GR .
H62B H 0.3866 0.4298 0.4817 0.163 Uiso 1 calc . . GR .
H62C H 0.4186 0.5025 0.4895 0.163 Uiso 1 calc . . GR .
C63 C 0.42392(16) 0.6600(2) 0.44241(8) 0.0491(9) Uani 1 d . . . .
H63A H 0.3909 0.6377 0.4383 0.059 Uiso 1 calc . . R .
H63B H 0.4263 0.7033 0.4283 0.059 Uiso 1 calc . . R .
C64 C 0.4278(2) 0.6877(4) 0.47724(11) 0.0890(18) Uani 1 d . . . .
H64A H 0.4591 0.7139 0.4812 0.133 Uiso 1 calc . . GR .
H64B H 0.4264 0.6453 0.4915 0.133 Uiso 1 calc . . GR .
H64C H 0.4003 0.7213 0.4809 0.133 Uiso 1 calc . . GR .
C65 C 0.30609(12) 0.20942(17) 0.34606(8) 0.0353(7) Uani 1 d . . . .
C66 C 0.28367(14) 0.16340(19) 0.36867(10) 0.0435(8) Uani 1 d . . . .
H66 H 0.2954 0.1652 0.3901 0.052 Uiso 1 calc . . R .
C67 C 0.24433(15) 0.1152(2) 0.35974(10) 0.0478(9) Uani 1 d . . . .
H67 H 0.2304 0.0844 0.3750 0.057 Uiso 1 calc . . R .
C68 C 0.22603(14) 0.1129(2) 0.32860(11) 0.0476(9) Uani 1 d . . . .
H68 H 0.1996 0.0807 0.3226 0.057 Uiso 1 calc . . R .
C69 C 0.24713(13) 0.15905(18) 0.30585(9) 0.0404(8) Uani 1 d . . . .
H69 H 0.2340 0.1582 0.2847 0.048 Uiso 1 calc . . R .
C70 C 0.28758(12) 0.20654(16) 0.31399(8) 0.0343(7) Uani 1 d . . . .
C71 C 0.31206(13) 0.24764(17) 0.28650(8) 0.0362(7) Uani 1 d . . . .
H71A H 0.3438 0.2226 0.2830 0.043 Uiso 1 calc . . R .
H71B H 0.2906 0.2400 0.2672 0.043 Uiso 1 calc . . R .
C72 C 0.32273(12) 0.33095(17) 0.28921(7) 0.0305(6) Uani 1 d . . . .
C73 C 0.28983(12) 0.38952(16) 0.30000(7) 0.0314(6) Uani 1 d . . . .
C74 C 0.31438(13) 0.45943(17) 0.29524(8) 0.0331(7) Uani 1 d . . . .
C75 C 0.36189(13) 0.44463(18) 0.28140(8) 0.0338(7) Uani 1 d . . . .
C76 C 0.36609(12) 0.36591(17) 0.27695(8) 0.0328(7) Uani 1 d . . . .
C77 C 0.35093(15) 0.27930(19) 0.40189(9) 0.0426(8) Uani 1 d . . . .
C78 C 0.31261(17) 0.3260(2) 0.41139(10) 0.0541(10) Uani 1 d . . . .
H78 H 0.2935 0.3527 0.3959 0.065 Uiso 1 calc . . R .
C79 C 0.3023(2) 0.3338(3) 0.44306(12) 0.0720(14) Uani 1 d . . . .
H79 H 0.2757 0.3640 0.4491 0.086 Uiso 1 calc . . R .
C80 C 0.3320(3) 0.2962(4) 0.46597(12) 0.0888(19) Uani 1 d . . . .
H80 H 0.3255 0.3015 0.4876 0.107 Uiso 1 calc . . R .
C81 C 0.3706(3) 0.2516(4) 0.45729(12) 0.0914(19) Uani 1 d . . . .
H81 H 0.3904 0.2268 0.4730 0.110 Uiso 1 calc . . R .
C82 C 0.3807(2) 0.2426(3) 0.42514(10) 0.0647(12) Uani 1 d . . . .
H82 H 0.4073 0.2122 0.4193 0.078 Uiso 1 calc . . R .
C83 C 0.41427(13) 0.20989(17) 0.35559(8) 0.0369(7) Uani 1 d . . . .
C84 C 0.41109(15) 0.13203(19) 0.35291(9) 0.0440(8) Uani 1 d . . . .
H84 H 0.3797 0.1088 0.3528 0.053 Uiso 1 calc . . R .
C85 C 0.45411(16) 0.0881(2) 0.35048(10) 0.0529(10) Uani 1 d . . . .
H85 H 0.4513 0.0361 0.3481 0.063 Uiso 1 calc . . R .
C86 C 0.50070(17) 0.1216(2) 0.35157(11) 0.0567(10) Uani 1 d . . . .
H86 H 0.5296 0.0922 0.3504 0.068 Uiso 1 calc . . R .
C87 C 0.50480(17) 0.1984(2) 0.35434(12) 0.0601(11) Uani 1 d . . . .
H87 H 0.5365 0.2209 0.3551 0.072 Uiso 1 calc . . R .
C88 C 0.46188(15) 0.2427(2) 0.35600(10) 0.0486(9) Uani 1 d . . . .
H88 H 0.4650 0.2949 0.3574 0.058 Uiso 1 calc . . R .
C89 C 0.39874(14) 0.5030(2) 0.27114(9) 0.0435(8) Uani 1 d . . . .
H89A H 0.4325 0.4876 0.2782 0.052 Uiso 1 calc . . R .
H89B H 0.3916 0.5505 0.2816 0.052 Uiso 1 calc . . R .
C90 C 0.39691(18) 0.5152(3) 0.23511(11) 0.0628(12) Uani 1 d . . . .
H90A H 0.4068 0.4696 0.2247 0.094 Uiso 1 calc . . GR .
H90B H 0.4195 0.5553 0.2300 0.094 Uiso 1 calc . . GR .
H90C H 0.3632 0.5284 0.2278 0.094 Uiso 1 calc . . GR .
C91 C 0.41003(13) 0.32586(19) 0.26225(8) 0.0388(7) Uani 1 d . . . .
H91A H 0.4392 0.3589 0.2636 0.047 Uiso 1 calc . . R .
H91B H 0.4183 0.2811 0.2748 0.047 Uiso 1 calc . . R .
C92 C 0.39982(15) 0.3030(2) 0.22757(9) 0.0471(9) Uani 1 d . . . .
H92A H 0.3919 0.3470 0.2149 0.071 Uiso 1 calc . . GR .
H92B H 0.3719 0.2686 0.2261 0.071 Uiso 1 calc . . GR .
H92C H 0.4292 0.2790 0.2197 0.071 Uiso 1 calc . . GR .
C93 C 0.29329(14) 0.53671(18) 0.30139(8) 0.0386(7) Uani 1 d . . . .
H93A H 0.3206 0.5702 0.3083 0.046 Uiso 1 calc . . R .
H93B H 0.2702 0.5335 0.3187 0.046 Uiso 1 calc . . R .
C94 C 0.26572(17) 0.5699(2) 0.27169(11) 0.0557(11) Uani 1 d . . . .
H94A H 0.2892 0.5777 0.2552 0.084 Uiso 1 calc . . GR .
H94B H 0.2508 0.6173 0.2771 0.084 Uiso 1 calc . . GR .
H94C H 0.2398 0.5357 0.2640 0.084 Uiso 1 calc . . GR .
C95 C 0.23871(13) 0.37972(18) 0.31339(8) 0.0364(7) Uani 1 d . . . .
H95A H 0.2382 0.3327 0.3253 0.044 Uiso 1 calc . . R .
H95B H 0.2330 0.4205 0.3283 0.044 Uiso 1 calc . . R .
C96 C 0.19667(16) 0.3789(4) 0.28800(10) 0.0712(15) Uani 1 d . . . .
H96A H 0.2017 0.3380 0.2734 0.107 Uiso 1 calc . . GR .
H96B H 0.1963 0.4258 0.2765 0.107 Uiso 1 calc . . GR .
H96C H 0.1651 0.3723 0.2979 0.107 Uiso 1 calc . . GR .


_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
Cr1 P1 2.3055(10) . ?
Cr1 N1 1.855(3) . ?
Cr1 N3 1.815(2) . ?
Cr1 C8 2.194(3) . ?
Cr1 C9 2.185(3) . ?
Cr1 C10 2.189(3) . ?
Cr1 C11 2.201(3) . ?
Cr1 C12 2.213(3) . ?
Cr2 P2 2.3468(10) . ?
Cr2 N4 1.877(2) . ?
Cr2 N5 1.799(3) . ?
Cr2 C40 2.204(3) . ?
Cr2 C41 2.226(3) . ?
Cr2 C42 2.212(3) . ?
Cr2 C43 2.209(3) . ?
Cr2 C44 2.183(3) . ?
Cr3 P3 2.3913(9) . ?
Cr3 N6 1.873(3) . ?
Cr3 C72 2.200(3) . ?
Cr3 C73 2.253(3) . ?
Cr3 C74 2.277(3) . ?
Cr3 C75 2.261(3) . ?
Cr3 C76 2.246(3) . ?
P1 C1 1.834(4) . ?
P1 C13 1.842(4) . ?
P1 C19 1.846(4) . ?
P2 C33 1.838(3) . ?
P2 C45 1.841(3) . ?
P2 C51 1.837(3) . ?
P3 C65 1.842(3) . ?
P3 C77 1.827(4) . ?
P3 C83 1.825(4) . ?
N1 N2 1.127(4) . ?
N3 N4 1.162(3) . ?
N5 N6 1.176(4) . ?
C1 C2 1.402(6) . ?
C1 C6 1.397(6) . ?
C2 C3 1.361(7) . ?
C3 C4 1.375(8) . ?
C4 C5 1.385(8) . ?
C5 C6 1.389(6) . ?
C6 C7 1.510(6) . ?
C7 C8 1.501(5) . ?
C8 C9 1.433(5) . ?
C8 C12 1.431(5) . ?
C9 C10 1.423(5) . ?
C9 C31 1.512(4) . ?
C10 C11 1.414(5) . ?
C10 C29 1.508(5) . ?
C11 C12 1.430(5) . ?
C11 C27 1.514(5) . ?
C12 C25 1.504(5) . ?
C13 C14 1.377(4) . ?
C13 C18 1.366(7) . ?
C14 C15 1.407(5) . ?
C15 C16 1.395(9) . ?
C16 C17 1.279(9) . ?
C17 C18 1.385(7) . ?
C19 C20 1.398(5) . ?
C19 C24 1.374(5) . ?
C20 C21 1.390(6) . ?
C21 C22 1.365(7) . ?
C22 C23 1.383(6) . ?
C23 C24 1.392(5) . ?
C25 C26 1.542(5) . ?
C27 C28 1.516(5) . ?
C29 C30 1.504(5) . ?
C31 C32 1.500(5) . ?
C33 C34 1.388(5) . ?
C33 C38 1.410(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.368(6) . ?
C36 C37 1.385(6) . ?
C37 C38 1.395(5) . ?
C38 C39 1.496(6) . ?
C39 C40 1.510(6) . ?
C40 C41 1.437(5) . ?
C40 C44 1.429(5) . ?
C41 C42 1.434(5) . ?
C41 C57 1.501(4) . ?
C42 C43 1.416(5) . ?
C42 C63 1.507(6) . ?
C43 C44 1.422(6) . ?
C43 C61 1.512(5) . ?
C44 C59 1.515(5) . ?
C45 C46 1.389(5) . ?
C45 C50 1.397(5) . ?
C46 C47 1.386(5) . ?
C47 C48 1.389(5) . ?
C48 C49 1.380(6) . ?
C49 C50 1.380(5) . ?
C51 C52 1.393(5) . ?
C51 C56 1.392(5) . ?
C52 C53 1.388(5) . ?
C53 C54 1.366(6) . ?
C54 C55 1.383(6) . ?
C55 C56 1.377(5) . ?
C57 C58 1.533(5) . ?
C59 C60 1.531(6) . ?
C61 C62 1.532(6) . ?
C63 C64 1.529(6) . ?
C65 C66 1.400(5) . ?
C65 C70 1.401(5) . ?
C66 C67 1.385(5) . ?
C67 C68 1.362(6) . ?
C68 C69 1.390(5) . ?
C69 C70 1.393(5) . ?
C70 C71 1.528(5) . ?
C71 C72 1.506(4) . ?
C72 C73 1.442(4) . ?
C72 C76 1.424(4) . ?
C73 C74 1.418(4) . ?
C73 C95 1.503(5) . ?
C74 C75 1.436(5) . ?
C74 C93 1.506(4) . ?
C75 C76 1.412(4) . ?
C75 C89 1.501(5) . ?
C76 C91 1.520(5) . ?
C77 C78 1.384(6) . ?
C77 C82 1.382(6) . ?
C78 C79 1.367(6) . ?
C79 C80 1.378(8) . ?
C80 C81 1.357(9) . ?
C81 C82 1.387(7) . ?
C83 C84 1.386(5) . ?
C83 C88 1.391(5) . ?
C84 C85 1.390(5) . ?
C85 C86 1.371(6) . ?
C86 C87 1.368(6) . ?
C87 C88 1.388(6) . ?
C89 C90 1.514(6) . ?
C91 C92 1.511(5) . ?
C93 C94 1.524(5) . ?
C95 C96 1.499(5) . ?

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
N1 Cr1 P1 94.41(9) . . ?
N1 Cr1 C8 128.88(12) . . ?
N1 Cr1 C9 93.97(12) . . ?
N1 Cr1 C10 89.82(12) . . ?
N1 Cr1 C11 120.04(13) . . ?
N1 Cr1 C12 153.02(12) . . ?
N3 Cr1 P1 98.62(8) . . ?
N3 Cr1 N1 93.54(11) . . ?
N3 Cr1 C8 137.19(11) . . ?
N3 Cr1 C9 155.51(12) . . ?
N3 Cr1 C10 118.85(12) . . ?
N3 Cr1 C11 92.93(11) . . ?
N3 Cr1 C12 101.55(11) . . ?
C8 Cr1 P1 85.16(9) . . ?
C8 Cr1 C11 63.18(12) . . ?
C8 Cr1 C12 37.89(12) . . ?
C9 Cr1 P1 103.99(10) . . ?
C9 Cr1 C8 38.19(12) . . ?
C9 Cr1 C10 37.98(12) . . ?
C9 Cr1 C11 63.24(12) . . ?
C9 Cr1 C12 63.64(11) . . ?
C10 Cr1 P1 141.96(9) . . ?
C10 Cr1 C8 63.48(12) . . ?
C10 Cr1 C11 37.57(12) . . ?
C10 Cr1 C12 63.33(12) . . ?
C11 Cr1 P1 142.89(9) . . ?
C11 Cr1 C12 37.80(12) . . ?
C12 Cr1 P1 105.12(10) . . ?
N4 Cr2 P2 96.24(8) . . ?
N4 Cr2 C40 132.02(12) . . ?
N4 Cr2 C41 96.70(11) . . ?
N4 Cr2 C42 89.85(12) . . ?
N4 Cr2 C43 118.17(14) . . ?
N4 Cr2 C44 153.00(14) . . ?
N5 Cr2 P2 96.27(9) . . ?
N5 Cr2 N4 98.07(11) . . ?
N5 Cr2 C40 129.66(12) . . ?
N5 Cr2 C41 154.56(12) . . ?
N5 Cr2 C42 121.74(13) . . ?
N5 Cr2 C43 91.97(12) . . ?
N5 Cr2 C44 95.39(12) . . ?
C40 Cr2 P2 84.47(10) . . ?
C40 Cr2 C41 37.85(13) . . ?
C40 Cr2 C42 63.22(14) . . ?
C40 Cr2 C43 63.08(14) . . ?
C41 Cr2 P2 102.59(10) . . ?
C42 Cr2 P2 140.28(10) . . ?
C42 Cr2 C41 37.70(13) . . ?
C43 Cr2 P2 143.08(12) . . ?
C43 Cr2 C41 62.74(13) . . ?
C43 Cr2 C42 37.37(13) . . ?
C44 Cr2 P2 105.45(13) . . ?
C44 Cr2 C40 38.01(13) . . ?
C44 Cr2 C41 63.32(12) . . ?
C44 Cr2 C42 63.19(15) . . ?
C44 Cr2 C43 37.79(16) . . ?
N6 Cr3 P3 108.00(8) . . ?
N6 Cr3 C72 161.00(12) . . ?
N6 Cr3 C73 140.33(11) . . ?
N6 Cr3 C74 107.45(11) . . ?
N6 Cr3 C75 99.78(11) . . ?
N6 Cr3 C76 124.42(12) . . ?
C72 Cr3 P3 87.96(8) . . ?
C72 Cr3 C73 37.77(11) . . ?
C72 Cr3 C74 61.85(11) . . ?
C72 Cr3 C75 61.97(11) . . ?
C72 Cr3 C76 37.34(11) . . ?
C73 Cr3 P3 103.78(8) . . ?
C73 Cr3 C74 36.48(11) . . ?
C73 Cr3 C75 61.71(12) . . ?
C74 Cr3 P3 140.09(9) . . ?
C75 Cr3 P3 146.71(9) . . ?
C75 Cr3 C74 36.91(12) . . ?
C76 Cr3 P3 110.47(8) . . ?
C76 Cr3 C73 62.10(12) . . ?
C76 Cr3 C74 61.26(12) . . ?
C76 Cr3 C75 36.51(11) . . ?
C1 P1 Cr1 110.81(13) . . ?
C1 P1 C13 103.4(2) . . ?
C1 P1 C19 103.27(17) . . ?
C13 P1 Cr1 115.87(14) . . ?
C13 P1 C19 97.99(17) . . ?
C19 P1 Cr1 123.04(13) . . ?
C33 P2 Cr2 109.88(12) . . ?
C33 P2 C45 103.56(15) . . ?
C45 P2 Cr2 122.67(11) . . ?
C51 P2 Cr2 117.11(12) . . ?
C51 P2 C33 103.08(15) . . ?
C51 P2 C45 98.07(14) . . ?
C65 P3 Cr3 114.51(11) . . ?
C77 P3 Cr3 115.61(11) . . ?
C77 P3 C65 101.56(17) . . ?
C83 P3 Cr3 115.16(12) . . ?
C83 P3 C65 103.49(15) . . ?
C83 P3 C77 104.85(17) . . ?
N2 N1 Cr1 174.0(3) . . ?
N4 N3 Cr1 174.0(2) . . ?
N3 N4 Cr2 172.9(2) . . ?
N6 N5 Cr2 171.8(2) . . ?
N5 N6 Cr3 167.7(2) . . ?
C2 C1 P1 122.1(3) . . ?
C6 C1 P1 118.9(3) . . ?
C6 C1 C2 118.8(4) . . ?
C3 C2 C1 121.3(5) . . ?
C2 C3 C4 120.2(5) . . ?
C3 C4 C5 119.5(5) . . ?
C4 C5 C6 121.3(5) . . ?
C1 C6 C7 122.2(4) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 C7 119.1(4) . . ?
C8 C7 C6 116.0(3) . . ?
C7 C8 Cr1 127.0(2) . . ?
C9 C8 Cr1 70.53(17) . . ?
C9 C8 C7 124.8(3) . . ?
C12 C8 Cr1 71.75(17) . . ?
C12 C8 C7 126.9(3) . . ?
C12 C8 C9 108.1(3) . . ?
C8 C9 Cr1 71.28(17) . . ?
C8 C9 C31 126.5(3) . . ?
C10 C9 Cr1 71.17(17) . . ?
C10 C9 C8 107.7(3) . . ?
C10 C9 C31 125.8(3) . . ?
C31 C9 Cr1 124.6(2) . . ?
C9 C10 Cr1 70.85(18) . . ?
C9 C10 C29 126.0(3) . . ?
C11 C10 Cr1 71.68(18) . . ?
C11 C10 C9 108.3(3) . . ?
C11 C10 C29 125.6(3) . . ?
C29 C10 Cr1 126.0(2) . . ?
C10 C11 Cr1 70.75(18) . . ?
C10 C11 C12 108.7(3) . . ?
C10 C11 C27 125.9(3) . . ?
C12 C11 Cr1 71.56(18) . . ?
C12 C11 C27 125.3(3) . . ?
C27 C11 Cr1 123.6(2) . . ?
C8 C12 Cr1 70.35(18) . . ?
C8 C12 C25 126.7(3) . . ?
C11 C12 Cr1 70.64(17) . . ?
C11 C12 C8 107.2(3) . . ?
C11 C12 C25 126.0(3) . . ?
C25 C12 Cr1 128.2(2) . . ?
C14 C13 P1 125.4(4) . . ?
C18 C13 P1 117.4(4) . . ?
C18 C13 C14 117.1(5) . . ?
C13 C14 C15 119.4(6) . . ?
C16 C15 C14 116.8(6) . . ?
C17 C16 C15 126.5(6) . . ?
C16 C17 C18 114.6(6) . . ?
C13 C18 C17 125.5(6) . . ?
C20 C19 P1 121.2(3) . . ?
C24 C19 P1 120.4(3) . . ?
C24 C19 C20 118.3(3) . . ?
C21 C20 C19 120.5(4) . . ?
C22 C21 C20 120.4(4) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C24 119.8(4) . . ?
C19 C24 C23 121.2(4) . . ?
C12 C25 C26 112.3(3) . . ?
C11 C27 C28 113.9(3) . . ?
C30 C29 C10 113.6(3) . . ?
C32 C31 C9 113.3(3) . . ?
C34 C33 P2 122.0(3) . . ?
C34 C33 C38 119.0(3) . . ?
C38 C33 P2 118.7(3) . . ?
C35 C34 C33 121.0(4) . . ?
C36 C35 C34 120.4(4) . . ?
C35 C36 C37 119.6(4) . . ?
C36 C37 C38 121.2(4) . . ?
C33 C38 C39 121.4(3) . . ?
C37 C38 C33 118.6(4) . . ?
C37 C38 C39 119.9(4) . . ?
C38 C39 C40 114.7(3) . . ?
C39 C40 Cr2 126.5(2) . . ?
C41 C40 Cr2 71.89(18) . . ?
C41 C40 C39 127.2(3) . . ?
C44 C40 Cr2 70.18(18) . . ?
C44 C40 C39 124.9(3) . . ?
C44 C40 C41 107.7(3) . . ?
C40 C41 Cr2 70.27(18) . . ?
C40 C41 C57 127.5(3) . . ?
C42 C41 Cr2 70.63(18) . . ?
C42 C41 C40 107.5(3) . . ?
C42 C41 C57 124.7(3) . . ?
C57 C41 Cr2 129.0(2) . . ?
C41 C42 Cr2 71.67(19) . . ?
C41 C42 C63 125.5(3) . . ?
C43 C42 Cr2 71.2(2) . . ?
C43 C42 C41 108.2(3) . . ?
C43 C42 C63 126.3(4) . . ?
C63 C42 Cr2 121.8(2) . . ?
C42 C43 Cr2 71.44(19) . . ?
C42 C43 C44 108.4(3) . . ?
C42 C43 C61 125.0(4) . . ?
C44 C43 Cr2 70.1(2) . . ?
C44 C43 C61 126.3(4) . . ?
C61 C43 Cr2 128.8(2) . . ?
C40 C44 Cr2 71.81(18) . . ?
C40 C44 C59 125.9(4) . . ?
C43 C44 Cr2 72.09(19) . . ?
C43 C44 C40 108.1(3) . . ?
C43 C44 C59 126.0(4) . . ?
C59 C44 Cr2 121.9(3) . . ?
C46 C45 P2 121.0(2) . . ?
C46 C45 C50 118.2(3) . . ?
C50 C45 P2 120.8(3) . . ?
C47 C46 C45 120.6(3) . . ?
C46 C47 C48 120.4(3) . . ?
C49 C48 C47 119.3(3) . . ?
C50 C49 C48 120.2(3) . . ?
C49 C50 C45 121.2(3) . . ?
C52 C51 P2 124.3(3) . . ?
C56 C51 P2 116.6(3) . . ?
C56 C51 C52 118.8(3) . . ?
C53 C52 C51 120.0(4) . . ?
C54 C53 C52 120.5(4) . . ?
C53 C54 C55 120.0(4) . . ?
C56 C55 C54 120.2(4) . . ?
C55 C56 C51 120.5(4) . . ?
C41 C57 C58 112.1(3) . . ?
C44 C59 C60 112.0(4) . . ?
C43 C61 C62 110.8(4) . . ?
C42 C63 C64 115.2(4) . . ?
C66 C65 P3 119.8(3) . . ?
C66 C65 C70 118.6(3) . . ?
C70 C65 P3 121.6(2) . . ?
C67 C66 C65 121.2(4) . . ?
C68 C67 C66 120.2(4) . . ?
C67 C68 C69 119.6(3) . . ?
C68 C69 C70 121.4(4) . . ?
C65 C70 C71 123.7(3) . . ?
C69 C70 C65 118.9(3) . . ?
C69 C70 C71 117.2(3) . . ?
C72 C71 C70 119.7(3) . . ?
C71 C72 Cr3 125.9(2) . . ?
C73 C72 Cr3 73.11(17) . . ?
C73 C72 C71 127.9(3) . . ?
C76 C72 Cr3 73.10(18) . . ?
C76 C72 C71 123.5(3) . . ?
C76 C72 C73 108.1(3) . . ?
C72 C73 Cr3 69.12(17) . . ?
C72 C73 C95 127.2(3) . . ?
C74 C73 Cr3 72.69(18) . . ?
C74 C73 C72 107.2(3) . . ?
C74 C73 C95 125.6(3) . . ?
C95 C73 Cr3 124.1(2) . . ?
C73 C74 Cr3 70.83(17) . . ?
C73 C74 C75 108.4(3) . . ?
C73 C74 C93 126.4(3) . . ?
C75 C74 Cr3 70.92(18) . . ?
C75 C74 C93 125.1(3) . . ?
C93 C74 Cr3 127.1(2) . . ?
C74 C75 Cr3 72.17(18) . . ?
C74 C75 C89 125.9(3) . . ?
C76 C75 Cr3 71.19(18) . . ?
C76 C75 C74 108.0(3) . . ?
C76 C75 C89 125.9(3) . . ?
C89 C75 Cr3 125.8(2) . . ?
C72 C76 Cr3 69.56(18) . . ?
C72 C76 C91 126.3(3) . . ?
C75 C76 Cr3 72.29(19) . . ?
C75 C76 C72 108.2(3) . . ?
C75 C76 C91 125.5(3) . . ?
C91 C76 Cr3 122.9(2) . . ?
C78 C77 P3 117.2(3) . . ?
C82 C77 P3 123.8(3) . . ?
C82 C77 C78 119.0(4) . . ?
C79 C78 C77 121.3(4) . . ?
C78 C79 C80 119.0(5) . . ?
C81 C80 C79 120.7(5) . . ?
C80 C81 C82 120.6(5) . . ?
C77 C82 C81 119.4(5) . . ?
C84 C83 P3 123.4(3) . . ?
C84 C83 C88 117.9(3) . . ?
C88 C83 P3 118.7(3) . . ?
C83 C84 C85 121.1(4) . . ?
C86 C85 C84 119.9(4) . . ?
C87 C86 C85 120.1(4) . . ?
C86 C87 C88 120.3(4) . . ?
C87 C88 C83 120.7(3) . . ?
C75 C89 C90 113.0(3) . . ?
C92 C91 C76 113.9(3) . . ?
C74 C93 C94 112.4(3) . . ?
C96 C95 C73 113.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.519

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 2006 160 ' '
2 0.001 1.000 0.500 2006 160 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_1348
_database_code_depnum_ccdc_archive 'CCDC 1860875'
loop_
_audit_author_name
_audit_author_address
'Jianhao Yin'
;Peking University
China
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2019-07-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H80 Cr2 N4 P2'
_chemical_formula_sum            'C52 H80 Cr2 N4 P2'
_chemical_formula_weight         927.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr Cl C H P N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0838(3)
_cell_length_b                   13.0546(3)
_cell_length_c                   18.0075(4)
_cell_angle_alpha                95.386(2)
_cell_angle_beta                 98.078(2)
_cell_angle_gamma                95.760(2)
_cell_volume                     2551.24(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16464
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.0280
_cell_measurement_theta_min      3.7640
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94016
_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            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.632
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  86.00   0.50    3.89    --   -1.60  19.00-150.00   52
  2  ω    -45.00   8.00   0.50    3.89    --   -1.60 -77.00  30.00  106
  3  ω     -3.00  31.00   0.50    3.89    --   -1.60 -82.00   0.00   68
  4  ω    -91.00 -45.00   0.50    3.89    --   -1.60 -57.00 -90.00   92
  5  ω    -27.00  11.00   0.50    3.89    --   -1.60 -57.00 -90.00   76
  6  ω    -11.00  70.00   0.50    3.89    --    1.90  57.00-120.00  162
  7  ω     -7.00  75.00   0.50    3.89    --    1.90  38.00 150.00  164
  8  ω    -20.00  46.00   0.50    3.89    --    1.90  57.00  60.00  132
  9  ω    -10.00  61.00   0.50    3.89    --    1.90  19.00  30.00  142
;
_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      -0.0251911000
_diffrn_orient_matrix_UB_12      0.0461564000
_diffrn_orient_matrix_UB_13      -0.0084310000
_diffrn_orient_matrix_UB_21      -0.0528370000
_diffrn_orient_matrix_UB_22      -0.0164273000
_diffrn_orient_matrix_UB_23      0.0158091000
_diffrn_orient_matrix_UB_31      0.0284191000
_diffrn_orient_matrix_UB_32      0.0248622000
_diffrn_orient_matrix_UB_33      0.0357909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                10055
_reflns_number_total             11667
_reflns_odcompleteness_completeness 99.65
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         11667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.018
_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)+(0.0334P)²+1.2647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0793
_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.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C40(H40), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
 C33(H33A,H33B), C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B), C51(H51A,H51B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C)
;
_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
Cr1 Cr 0.58290(2) 0.44279(2) 0.24968(2) 0.01958(6) Uani 1 1 d . . . . .
Cr2 Cr 0.71946(2) 0.11438(2) 0.30730(2) 0.01768(6) Uani 1 1 d . . . . .
P1 P 0.38051(3) 0.36667(3) 0.19547(2) 0.02092(8) Uani 1 1 d . . . . .
P2 P 0.77577(3) 0.06092(3) 0.19258(2) 0.02055(8) Uani 1 1 d . . . . .
N1 N 0.64419(11) 0.31652(9) 0.26961(7) 0.0234(2) Uani 1 1 d . . . . .
N2 N 0.67114(10) 0.23287(9) 0.27969(7) 0.0198(2) Uani 1 1 d . . . . .
N3 N 0.55943(11) 0.04599(9) 0.29168(7) 0.0239(3) Uani 1 1 d . . . . .
N4 N 0.46274(12) 0.00882(11) 0.28920(9) 0.0356(3) Uani 1 1 d . . . . .
C1 C 0.28809(13) 0.45292(11) 0.14191(8) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.15986(14) 0.43200(13) 0.13272(9) 0.0289(3) Uani 1 1 d . . . . .
H2 H 0.125185 0.372738 0.150178 0.035 Uiso 1 1 calc R . . . .
C3 C 0.08332(14) 0.49732(14) 0.09831(10) 0.0356(4) Uani 1 1 d . . . . .
H3 H -0.001385 0.481269 0.092334 0.043 Uiso 1 1 calc R . . . .
C4 C 0.13346(15) 0.58598(14) 0.07305(10) 0.0356(4) Uani 1 1 d . . . . .
H4 H 0.082850 0.631032 0.051062 0.043 Uiso 1 1 calc R . . . .
C5 C 0.25975(15) 0.60763(13) 0.08062(10) 0.0304(3) Uani 1 1 d . . . . .
H5 H 0.292755 0.667283 0.062876 0.036 Uiso 1 1 calc R . . . .
C6 C 0.33941(13) 0.54255(11) 0.11416(8) 0.0227(3) Uani 1 1 d . . . . .
C7 C 0.47549(13) 0.57318(12) 0.11347(8) 0.0244(3) Uani 1 1 d . . . . .
H7A H 0.501758 0.524414 0.076693 0.029 Uiso 1 1 calc R . . . .
H7B H 0.483797 0.640529 0.094900 0.029 Uiso 1 1 calc R . . . .
C8 C 0.56467(13) 0.57908(10) 0.18543(8) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.54705(13) 0.61088(11) 0.26167(8) 0.0228(3) Uani 1 1 d . . . . .
C10 C 0.65888(14) 0.60614(11) 0.30960(9) 0.0262(3) Uani 1 1 d . . . . .
C11 C 0.74528(14) 0.56898(11) 0.26406(9) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.68853(13) 0.55638(11) 0.18711(8) 0.0223(3) Uani 1 1 d . . . . .
C13 C 0.46228(17) 0.28089(14) 0.06808(10) 0.0379(4) Uani 1 1 d . . . . .
H13A H 0.422525 0.329658 0.039327 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.469848 0.220365 0.035187 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.542348 0.311886 0.091685 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.38586(15) 0.25019(12) 0.12879(9) 0.0305(3) Uani 1 1 d . . . . .
H14 H 0.430639 0.202064 0.157535 0.037 Uiso 1 1 calc R . . . .
C15 C 0.26141(19) 0.19127(15) 0.09366(12) 0.0468(5) Uani 1 1 d . . . . .
H15A H 0.216563 0.171626 0.132985 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.273912 0.130312 0.062827 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.215724 0.234930 0.063155 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.25415(19) 0.41047(15) 0.31692(11) 0.0419(4) Uani 1 1 d . . . . .
H16A H 0.328903 0.448181 0.343615 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.205252 0.384196 0.352436 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.209381 0.455718 0.287391 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.28424(14) 0.32032(12) 0.26497(9) 0.0287(3) Uani 1 1 d . . . . .
H17 H 0.207319 0.283221 0.237442 0.034 Uiso 1 1 calc R . . . .
C18 C 0.35196(18) 0.24514(16) 0.31110(12) 0.0448(5) Uani 1 1 d . . . . .
H18A H 0.364633 0.186287 0.278151 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.303890 0.222566 0.348165 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.429841 0.279419 0.335920 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.43325(15) 0.64869(12) 0.28656(9) 0.0288(3) Uani 1 1 d . . . . .
H19A H 0.434803 0.641227 0.339760 0.035 Uiso 1 1 calc R . . . .
H19B H 0.361737 0.605396 0.258992 0.035 Uiso 1 1 calc R . . . .
C20 C 0.42088(19) 0.76099(14) 0.27414(13) 0.0456(5) Uani 1 1 d . . . . .
H20A H 0.416750 0.768652 0.221373 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.490643 0.804545 0.301962 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.347421 0.780695 0.291255 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.74793(14) 0.52619(12) 0.11944(9) 0.0287(3) Uani 1 1 d . . . . .
H21A H 0.689363 0.479700 0.083330 0.034 Uiso 1 1 calc R . . . .
H21B H 0.816907 0.488889 0.135083 0.034 Uiso 1 1 calc R . . . .
C22 C 0.79294(16) 0.61897(14) 0.08088(10) 0.0338(4) Uani 1 1 d . . . . .
H22A H 0.824444 0.594981 0.036174 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.856700 0.661994 0.114743 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.725985 0.658272 0.067470 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.87642(15) 0.55330(14) 0.29230(11) 0.0356(4) Uani 1 1 d . . . . .
H23A H 0.894835 0.489104 0.266965 0.043 Uiso 1 1 calc R . . . .
H23B H 0.884399 0.546263 0.345861 0.043 Uiso 1 1 calc R . . . .
C24 C 0.97027(16) 0.64110(15) 0.27971(12) 0.0432(4) Uani 1 1 d . . . . .
H24A H 0.973494 0.640728 0.226693 0.065 Uiso 1 1 calc GR . . . .
H24B H 1.049572 0.631752 0.305589 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.946873 0.706108 0.298930 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.68273(18) 0.63645(14) 0.39397(10) 0.0379(4) Uani 1 1 d . . . . .
H25A H 0.636941 0.693939 0.405512 0.045 Uiso 1 1 calc R . . . .
H25B H 0.769182 0.660795 0.408648 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6490(2) 0.55073(18) 0.44157(11) 0.0540(5) Uani 1 1 d . . . . .
H26A H 0.563016 0.527251 0.428777 0.081 Uiso 1 1 calc GR . . . .
H26B H 0.667135 0.576796 0.494040 0.081 Uiso 1 1 calc GR . . . .
H26C H 0.695535 0.494043 0.431926 0.081 Uiso 1 1 calc GR . . . .
C27 C 0.92757(14) 0.01106(11) 0.19433(8) 0.0244(3) Uani 1 1 d . . . . .
C28 C 0.94859(17) -0.05893(14) 0.13451(10) 0.0344(4) Uani 1 1 d . . . . .
H28 H 0.886163 -0.078486 0.093954 0.041 Uiso 1 1 calc R . . . .
C29 C 1.05938(19) -0.09980(16) 0.13399(11) 0.0444(5) Uani 1 1 d . . . . .
H29 H 1.070132 -0.146443 0.093797 0.053 Uiso 1 1 calc R . . . .
C30 C 1.15320(18) -0.07107(16) 0.19312(11) 0.0443(5) Uani 1 1 d . . . . .
H30 H 1.227926 -0.097684 0.192991 0.053 Uiso 1 1 calc R . . . .
C31 C 1.13544(15) -0.00219(14) 0.25284(10) 0.0343(4) Uani 1 1 d . . . . .
H31 H 1.199123 0.016818 0.292748 0.041 Uiso 1 1 calc R . . . .
C32 C 1.02409(13) 0.03973(12) 0.25485(9) 0.0247(3) Uani 1 1 d . . . . .
C33 C 1.01951(13) 0.11755(12) 0.32261(8) 0.0241(3) Uani 1 1 d . . . . .
H33A H 1.089027 0.111234 0.360466 0.029 Uiso 1 1 calc R . . . .
H33B H 1.031561 0.186343 0.306732 0.029 Uiso 1 1 calc R . . . .
C34 C 0.90651(12) 0.11142(11) 0.36038(8) 0.0196(3) Uani 1 1 d . . . . .
C35 C 0.85992(13) 0.19934(11) 0.39429(8) 0.0218(3) Uani 1 1 d . . . . .
C36 C 0.75763(13) 0.16319(12) 0.42933(8) 0.0247(3) Uani 1 1 d . . . . .
C37 C 0.74381(13) 0.05277(12) 0.41863(8) 0.0243(3) Uani 1 1 d . . . . .
C38 C 0.83543(13) 0.01947(11) 0.37641(8) 0.0214(3) Uani 1 1 d . . . . .
C39 C 0.88784(16) 0.25236(13) 0.16538(11) 0.0370(4) Uani 1 1 d . . . . .
H39A H 0.871091 0.276699 0.214451 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.888659 0.308418 0.134484 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.966275 0.226407 0.170154 0.055 Uiso 1 1 calc GR . . . .
C40 C 0.78830(15) 0.16567(13) 0.12882(9) 0.0294(3) Uani 1 1 d . . . . .
H40 H 0.710432 0.195756 0.125093 0.035 Uiso 1 1 calc R . . . .
C41 C 0.8073(2) 0.13236(17) 0.04788(10) 0.0487(5) Uani 1 1 d . . . . .
H41A H 0.884690 0.105051 0.048567 0.073 Uiso 1 1 calc GR . . . .
H41B H 0.806832 0.191110 0.019572 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.742415 0.080031 0.024755 0.073 Uiso 1 1 calc GR . . . .
C42 C 0.54560(17) -0.00740(17) 0.10746(11) 0.0444(5) Uani 1 1 d . . . . .
H42A H 0.511623 0.011924 0.152223 0.067 Uiso 1 1 calc GR . . . .
H42B H 0.492072 -0.062664 0.076997 0.067 Uiso 1 1 calc GR . . . .
H42C H 0.554057 0.051178 0.079341 0.067 Uiso 1 1 calc GR . . . .
C43 C 0.67184(15) -0.04358(13) 0.12950(9) 0.0322(3) Uani 1 1 d . . . . .
H43 H 0.707754 -0.058703 0.083529 0.039 Uiso 1 1 calc R . . . .
C44 C 0.66212(18) -0.14141(14) 0.16953(12) 0.0428(4) Uani 1 1 d . . . . .
H44A H 0.740678 -0.167002 0.176869 0.064 Uiso 1 1 calc GR . . . .
H44B H 0.603234 -0.193174 0.139304 0.064 Uiso 1 1 calc GR . . . .
H44C H 0.636337 -0.125575 0.217607 0.064 Uiso 1 1 calc GR . . . .
C45 C 0.67860(17) 0.23115(16) 0.46894(11) 0.0404(4) Uani 1 1 d . . . . .
H45A H 0.600338 0.191387 0.470364 0.048 Uiso 1 1 calc R . . . .
H45B H 0.662873 0.288569 0.439847 0.048 Uiso 1 1 calc R . . . .
C46 C 0.7352(3) 0.2738(3) 0.54866(14) 0.0876(10) Uani 1 1 d . . . . .
H46A H 0.814123 0.311144 0.548064 0.131 Uiso 1 1 calc GR . . . .
H46B H 0.744360 0.217721 0.579094 0.131 Uiso 1 1 calc GR . . . .
H46C H 0.682868 0.319642 0.569388 0.131 Uiso 1 1 calc GR . . . .
C47 C 0.91047(14) 0.31085(12) 0.39445(9) 0.0281(3) Uani 1 1 d . . . . .
H47A H 0.845832 0.354380 0.400641 0.034 Uiso 1 1 calc R . . . .
H47B H 0.936269 0.320225 0.346004 0.034 Uiso 1 1 calc R . . . .
C48 C 1.01920(18) 0.34606(14) 0.45700(11) 0.0414(4) Uani 1 1 d . . . . .
H48A H 1.083019 0.302523 0.451797 0.062 Uiso 1 1 calc GR . . . .
H48B H 0.993034 0.341225 0.505287 0.062 Uiso 1 1 calc GR . . . .
H48C H 1.049735 0.416528 0.453157 0.062 Uiso 1 1 calc GR . . . .
C49 C 0.64940(15) -0.01799(14) 0.44769(10) 0.0342(4) Uani 1 1 d . . . . .
H49A H 0.627197 -0.080059 0.412371 0.041 Uiso 1 1 calc R . . . .
H49B H 0.576210 0.016444 0.449978 0.041 Uiso 1 1 calc R . . . .
C50 C 0.6937(2) -0.0489(2) 0.52535(13) 0.0651(7) Uani 1 1 d . . . . .
H50A H 0.764424 -0.085370 0.523150 0.098 Uiso 1 1 calc GR . . . .
H50B H 0.629676 -0.093006 0.541138 0.098 Uiso 1 1 calc GR . . . .
H50C H 0.715127 0.012064 0.560791 0.098 Uiso 1 1 calc GR . . . .
C51 C 0.86458(15) -0.09057(11) 0.36266(9) 0.0274(3) Uani 1 1 d . . . . .
H51A H 0.885799 -0.102259 0.312339 0.033 Uiso 1 1 calc R . . . .
H51B H 0.792288 -0.137803 0.365227 0.033 Uiso 1 1 calc R . . . .
C52 C 0.97055(19) -0.11374(15) 0.42025(12) 0.0454(5) Uani 1 1 d . . . . .
H52A H 0.984563 -0.184828 0.410633 0.068 Uiso 1 1 calc GR . . . .
H52B H 0.950307 -0.101444 0.470192 0.068 Uiso 1 1 calc GR . . . .
H52C H 1.043364 -0.069516 0.416125 0.068 Uiso 1 1 calc GR . . . .


_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
Cr1 P1 2.3932(4) . ?
Cr1 N1 1.8907(12) . ?
Cr1 C8 2.2222(14) . ?
Cr1 C9 2.2649(14) . ?
Cr1 C10 2.3180(15) . ?
Cr1 C11 2.2834(15) . ?
Cr1 C12 2.2749(14) . ?
Cr2 P2 2.3072(4) . ?
Cr2 N2 1.7784(12) . ?
Cr2 N3 1.8754(13) . ?
Cr2 C34 2.1632(13) . ?
Cr2 C35 2.1793(14) . ?
Cr2 C36 2.1990(15) . ?
Cr2 C37 2.2211(14) . ?
Cr2 C38 2.2127(14) . ?
P1 C1 1.8452(14) . ?
P1 C14 1.8582(16) . ?
P1 C17 1.8598(16) . ?
P2 C27 1.8613(15) . ?
P2 C40 1.8733(16) . ?
P2 C43 1.8719(16) . ?
N1 N2 1.1841(17) . ?
N3 N4 1.1243(18) . ?
C1 C2 1.403(2) . ?
C1 C6 1.414(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(2) . ?
C6 C7 1.5232(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.506(2) . ?
C8 C9 1.442(2) . ?
C8 C12 1.4301(19) . ?
C9 C10 1.418(2) . ?
C9 C19 1.509(2) . ?
C10 C11 1.437(2) . ?
C10 C25 1.513(2) . ?
C11 C12 1.426(2) . ?
C11 C23 1.512(2) . ?
C12 C21 1.504(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.532(2) . ?
C14 H14 0.9800 . ?
C14 C15 1.531(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.527(2) . ?
C17 H17 0.9800 . ?
C17 C18 1.531(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.520(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.527(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.524(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.521(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.406(2) . ?
C27 C32 1.410(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.403(2) . ?
C32 C33 1.523(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5058(19) . ?
C34 C35 1.4257(19) . ?
C34 C38 1.444(2) . ?
C35 C36 1.434(2) . ?
C35 C47 1.506(2) . ?
C36 C37 1.426(2) . ?
C36 C45 1.509(2) . ?
C37 C38 1.429(2) . ?
C37 C49 1.508(2) . ?
C38 C51 1.509(2) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.529(2) . ?
C40 H40 0.9800 . ?
C40 C41 1.531(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C43 1.533(2) . ?
C43 H43 0.9800 . ?
C43 C44 1.526(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.514(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.531(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.521(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.528(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
N1 Cr1 P1 95.72(4) . . ?
N1 Cr1 C8 153.46(5) . . ?
N1 Cr1 C9 161.71(6) . . ?
N1 Cr1 C10 126.58(5) . . ?
N1 Cr1 C11 108.16(5) . . ?
N1 Cr1 C12 119.79(5) . . ?
C8 Cr1 P1 91.53(4) . . ?
C8 Cr1 C9 37.48(5) . . ?
C8 Cr1 C10 61.13(5) . . ?
C8 Cr1 C11 61.58(5) . . ?
C8 Cr1 C12 37.06(5) . . ?
C9 Cr1 P1 98.60(4) . . ?
C9 Cr1 C10 36.01(5) . . ?
C9 Cr1 C11 61.12(5) . . ?
C9 Cr1 C12 61.60(5) . . ?
C10 Cr1 P1 132.47(4) . . ?
C11 Cr1 P1 153.10(4) . . ?
C11 Cr1 C10 36.38(5) . . ?
C12 Cr1 P1 119.89(4) . . ?
C12 Cr1 C10 60.61(5) . . ?
C12 Cr1 C11 36.47(5) . . ?
N2 Cr2 P2 95.11(4) . . ?
N2 Cr2 N3 93.61(5) . . ?
N2 Cr2 C34 119.48(5) . . ?
N2 Cr2 C35 90.42(5) . . ?
N2 Cr2 C36 96.75(6) . . ?
N2 Cr2 C37 131.74(6) . . ?
N2 Cr2 C38 154.28(5) . . ?
N3 Cr2 P2 98.68(4) . . ?
N3 Cr2 C34 145.25(5) . . ?
N3 Cr2 C35 142.50(6) . . ?
N3 Cr2 C36 104.33(6) . . ?
N3 Cr2 C37 87.06(6) . . ?
N3 Cr2 C38 106.76(5) . . ?
C34 Cr2 P2 89.23(4) . . ?
C34 Cr2 C35 38.33(5) . . ?
C34 Cr2 C36 64.13(5) . . ?
C34 Cr2 C37 63.62(5) . . ?
C34 Cr2 C38 38.50(5) . . ?
C35 Cr2 P2 118.08(4) . . ?
C35 Cr2 C36 38.23(5) . . ?
C35 Cr2 C37 63.29(5) . . ?
C35 Cr2 C38 63.86(5) . . ?
C36 Cr2 P2 153.31(4) . . ?
C36 Cr2 C37 37.64(6) . . ?
C36 Cr2 C38 63.52(5) . . ?
C37 Cr2 P2 132.54(4) . . ?
C38 Cr2 P2 97.10(4) . . ?
C38 Cr2 C37 37.60(5) . . ?
C1 P1 Cr1 114.63(5) . . ?
C1 P1 C14 106.14(7) . . ?
C1 P1 C17 105.00(7) . . ?
C14 P1 Cr1 110.97(5) . . ?
C14 P1 C17 104.84(8) . . ?
C17 P1 Cr1 114.42(5) . . ?
C27 P2 Cr2 117.15(5) . . ?
C27 P2 C40 101.88(7) . . ?
C27 P2 C43 101.97(7) . . ?
C40 P2 Cr2 114.02(5) . . ?
C43 P2 Cr2 117.75(6) . . ?
C43 P2 C40 101.66(8) . . ?
N2 N1 Cr1 173.52(11) . . ?
N1 N2 Cr2 172.39(11) . . ?
N4 N3 Cr2 173.33(13) . . ?
C2 C1 P1 118.03(11) . . ?
C2 C1 C6 118.41(13) . . ?
C6 C1 P1 123.42(11) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.83(15) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.67(15) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.56(15) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.12(15) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 125.79(13) . . ?
C5 C6 C1 118.37(13) . . ?
C5 C6 C7 115.76(13) . . ?
C6 C7 H7A 107.4 . . ?
C6 C7 H7B 107.4 . . ?
H7A C7 H7B 107.0 . . ?
C8 C7 C6 119.59(12) . . ?
C8 C7 H7A 107.4 . . ?
C8 C7 H7B 107.4 . . ?
C7 C8 Cr1 121.47(10) . . ?
C9 C8 Cr1 72.87(8) . . ?
C9 C8 C7 128.86(13) . . ?
C12 C8 Cr1 73.47(8) . . ?
C12 C8 C7 123.02(13) . . ?
C12 C8 C9 108.07(12) . . ?
C8 C9 Cr1 69.65(8) . . ?
C8 C9 C19 126.78(13) . . ?
C10 C9 Cr1 74.03(8) . . ?
C10 C9 C8 107.75(13) . . ?
C10 C9 C19 125.38(14) . . ?
C19 C9 Cr1 124.57(10) . . ?
C9 C10 Cr1 69.95(8) . . ?
C9 C10 C11 108.22(13) . . ?
C9 C10 C25 125.56(15) . . ?
C11 C10 Cr1 70.50(8) . . ?
C11 C10 C25 126.22(15) . . ?
C25 C10 Cr1 125.82(11) . . ?
C10 C11 Cr1 73.12(8) . . ?
C10 C11 C23 125.83(15) . . ?
C12 C11 Cr1 71.44(8) . . ?
C12 C11 C10 108.11(13) . . ?
C12 C11 C23 125.92(15) . . ?
C23 C11 Cr1 124.45(11) . . ?
C8 C12 Cr1 69.47(8) . . ?
C8 C12 C21 125.78(13) . . ?
C11 C12 Cr1 72.09(8) . . ?
C11 C12 C8 107.72(13) . . ?
C11 C12 C21 126.50(13) . . ?
C21 C12 Cr1 124.56(10) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
P1 C14 H14 106.8 . . ?
C13 C14 P1 108.89(11) . . ?
C13 C14 H14 106.8 . . ?
C15 C14 P1 115.77(12) . . ?
C15 C14 C13 111.40(15) . . ?
C15 C14 H14 106.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
P1 C17 H17 108.7 . . ?
C16 C17 P1 111.36(11) . . ?
C16 C17 H17 108.7 . . ?
C16 C17 C18 110.41(15) . . ?
C18 C17 P1 109.03(11) . . ?
C18 C17 H17 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 108.9 . . ?
C9 C19 H19B 108.9 . . ?
C9 C19 C20 113.27(13) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.0 . . ?
C12 C21 H21B 109.0 . . ?
C12 C21 C22 113.06(13) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 H23A 108.8 . . ?
C11 C23 H23B 108.8 . . ?
C11 C23 C24 113.79(14) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 108.5 . . ?
C10 C25 H25B 108.5 . . ?
C10 C25 C26 115.24(15) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 120.10(12) . . ?
C28 C27 C32 117.64(14) . . ?
C32 C27 P2 122.25(11) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.20(17) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.76(17) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.44(16) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.85(17) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C33 124.83(13) . . ?
C31 C32 C27 119.11(15) . . ?
C31 C32 C33 116.02(14) . . ?
C32 C33 H33A 107.6 . . ?
C32 C33 H33B 107.6 . . ?
H33A C33 H33B 107.1 . . ?
C34 C33 C32 118.77(12) . . ?
C34 C33 H33A 107.6 . . ?
C34 C33 H33B 107.6 . . ?
C33 C34 Cr2 126.82(10) . . ?
C35 C34 Cr2 71.45(8) . . ?
C35 C34 C33 123.94(13) . . ?
C35 C34 C38 108.12(12) . . ?
C38 C34 Cr2 72.60(8) . . ?
C38 C34 C33 127.61(13) . . ?
C34 C35 Cr2 70.22(8) . . ?
C34 C35 C36 108.17(13) . . ?
C34 C35 C47 126.01(13) . . ?
C36 C35 Cr2 71.63(8) . . ?
C36 C35 C47 125.81(13) . . ?
C47 C35 Cr2 124.59(10) . . ?
C35 C36 Cr2 70.14(8) . . ?
C35 C36 C45 125.44(15) . . ?
C37 C36 Cr2 72.02(8) . . ?
C37 C36 C35 107.67(12) . . ?
C37 C36 C45 126.88(15) . . ?
C45 C36 Cr2 122.51(11) . . ?
C36 C37 Cr2 70.34(8) . . ?
C36 C37 C38 108.84(13) . . ?
C36 C37 C49 125.96(14) . . ?
C38 C37 Cr2 70.88(8) . . ?
C38 C37 C49 125.19(14) . . ?
C49 C37 Cr2 125.38(10) . . ?
C34 C38 Cr2 68.89(7) . . ?
C34 C38 C51 126.45(13) . . ?
C37 C38 Cr2 71.52(8) . . ?
C37 C38 C34 107.17(12) . . ?
C37 C38 C51 125.70(13) . . ?
C51 C38 Cr2 132.12(10) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
P2 C40 H40 106.5 . . ?
C39 C40 P2 110.02(11) . . ?
C39 C40 H40 106.5 . . ?
C39 C40 C41 110.16(15) . . ?
C41 C40 P2 116.69(12) . . ?
C41 C40 H40 106.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
P2 C43 H43 108.6 . . ?
C42 C43 P2 110.25(12) . . ?
C42 C43 H43 108.6 . . ?
C44 C43 P2 109.22(12) . . ?
C44 C43 C42 111.47(16) . . ?
C44 C43 H43 108.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45A 108.8 . . ?
C36 C45 H45B 108.8 . . ?
C36 C45 C46 113.73(16) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C47 H47A 109.0 . . ?
C35 C47 H47B 109.0 . . ?
C35 C47 C48 113.05(13) . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C49 H49A 108.9 . . ?
C37 C49 H49B 108.9 . . ?
C37 C49 C50 113.23(15) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C51 H51A 109.2 . . ?
C38 C51 H51B 109.2 . . ?
C38 C51 C52 111.98(13) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.786
